Gaussian 09 GINC-KIMIK2028 CBGUSER 000049025 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.2295999999998 0 1 AuxInfo=1/0/N:25,11,12,22,19,9,13,7,8,17,18,23,24,10,20,14,5,6,16,21,15,4,2,3,1/E:(2,3)(8,9)(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,19.3,20.3,21.3,23.1/rA:58OO1ONCCCCCCCCCCC3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s5;s6;s10;s1s13;s1s2;s15;s16;s16;;s3s19;s3;s19;s17s21;s18s21;s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s19;s20;s20;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28064.inp" -scrdir="/scratch/" chk=000049025.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 000049025 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 19 19 20 20 21 21 22 22 22 23 24 25 25 25 14 15 15 20 21 5 6 10 7 11 26 8 12 27 9 28 29 9 30 31 32 33 13 34 35 36 37 38 39 40 41 14 42 43 44 45 16 17 18 23 46 24 47 20 22 48 49 50 51 23 24 25 52 53 54 55 56 57 58 1.421 1.362 1.2212 1.4268 1.3611 1.48 1.4789 1.4632 1.5381 1.5374 1.0955 1.5412 1.5368 1.0974 1.5222 1.0985 1.0966 1.5222 1.0969 1.0985 1.0958 1.0961 1.5254 1.0948 1.0931 1.0936 1.0962 1.094 1.0959 1.0963 1.0942 1.5227 1.0935 1.0981 1.0958 1.0965 1.4848 1.3949 1.3948 1.3948 1.0863 1.3948 1.0867 1.5221 1.5261 1.0974 1.0972 1.0979 1.0961 1.3948 1.3949 1.5201 1.0964 1.0962 1.086 1.0867 1.0946 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 20 5 5 6 4 4 4 7 7 11 4 4 4 8 8 12 5 5 5 9 9 28 6 6 6 9 9 30 7 7 7 8 8 32 4 4 4 13 13 34 5 5 5 36 36 37 6 6 6 39 39 40 10 10 10 14 14 42 1 1 1 13 13 44 1 1 2 15 15 17 16 16 23 16 16 24 20 20 20 22 22 48 3 3 3 19 19 50 3 3 23 19 19 19 25 25 52 17 17 21 18 18 21 22 22 22 56 56 57 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 15 21 6 10 10 7 11 26 11 26 26 8 12 27 12 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 14 42 43 42 43 43 13 44 45 44 45 45 2 16 16 17 18 18 23 46 46 24 47 47 22 48 49 48 49 49 19 50 51 50 51 51 23 24 24 25 52 53 52 53 53 21 54 54 21 55 55 56 57 58 57 58 58 116.0785 117.0731 113.3832 111.6572 113.3112 110.254 115.0452 109.2999 111.0192 103.9789 106.5782 110.4243 112.8208 109.9489 107.931 108.4209 107.1422 112.2526 109.0215 110.5317 108.8369 109.6454 106.3627 112.319 110.0258 109.7492 108.8941 109.0124 106.6723 110.0766 109.904 110.2171 109.8805 109.8417 106.8685 110.312 112.5717 112.0336 110.6621 106.1917 104.7709 112.7233 110.1994 111.814 107.1969 108.2136 106.3899 111.4821 110.667 112.1242 107.4773 108.7152 106.125 111.526 112.9295 107.2025 110.6179 108.3307 105.9149 108.8637 110.211 109.0094 111.4882 108.8775 108.3476 125.949 110.7896 123.2613 120.0108 119.9885 120.0008 119.9973 122.4141 117.587 120.0043 121.1415 118.8541 111.6698 109.2397 109.4217 110.2203 110.2907 105.8244 108.8485 111.4878 109.014 107.8823 110.1191 109.4771 119.993 120.0043 120.0027 111.4972 109.9231 109.8491 109.0049 109.2492 107.2143 120.0019 117.6578 122.3171 119.993 119.6949 120.3121 110.9918 110.2612 111.0156 108.0785 108.3084 108.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 21 21 21 20 20 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 11 11 11 26 26 26 4 4 4 7 7 7 26 26 26 4 4 4 12 12 12 27 27 27 4 4 4 8 8 8 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 10 10 10 42 42 42 43 43 43 1 1 2 2 15 15 18 18 15 15 17 17 16 16 46 46 16 16 47 47 22 22 22 48 48 48 49 49 49 20 20 20 48 48 48 49 49 49 3 3 24 24 3 3 23 23 19 19 19 52 52 52 53 53 53 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 14 14 14 15 15 20 20 20 21 21 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 13 44 45 2 16 19 50 51 23 24 7 11 26 7 11 26 8 12 27 8 12 27 13 34 35 13 34 35 9 28 29 9 28 29 9 28 29 36 37 38 36 37 38 36 37 38 9 30 31 9 30 31 9 30 31 39 40 41 39 40 41 39 40 41 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 14 42 43 14 42 43 14 42 43 1 44 45 1 44 45 1 44 45 17 18 17 18 23 46 23 46 24 47 24 47 21 54 21 54 21 55 21 55 3 50 51 3 50 51 3 50 51 25 52 53 25 52 53 25 52 53 17 54 17 54 18 55 18 55 56 57 58 56 57 58 56 57 58 -179.9993 -57.4325 61.3584 -0.0016 -179.9418 150.8124 31.9254 -89.0502 30.1134 -149.995 56.8025 -69.6689 170.5082 -173.7349 59.7937 -60.0293 -56.4391 -177.3109 63.1566 174.9425 54.0707 -65.4618 69.0634 -55.0843 -172.8651 -161.4362 74.416 -43.3647 -54.9559 65.7121 -177.7164 73.74 -165.592 -49.0205 -172.0147 -51.3467 65.2248 55.176 174.8867 -67.0067 -70.9027 48.808 166.9146 176.4909 -63.7984 54.3082 54.2211 175.7007 -67.2151 177.9659 -60.5545 56.5298 -66.2935 55.1861 172.2703 48.2717 167.8358 -73.884 -74.011 45.5531 163.8333 169.4134 -71.0225 47.2577 53.36 174.5176 -67.9524 -67.4146 53.743 171.273 176.6195 -62.2229 55.3071 -52.9378 -174.1095 68.5986 -175.0623 63.7661 -53.5259 68.9189 -52.2528 -169.5447 60.8897 -64.411 179.3162 -173.8694 60.83 -55.4429 -60.7132 173.9861 57.7133 59.3643 -62.4295 178.0894 -174.0611 64.1451 -55.336 -58.3848 179.8214 60.3403 -0.0939 179.935 179.964 -0.0071 -179.9698 -0.4415 0.0014 179.5296 179.966 -0.0143 -0.0051 -179.9855 -0.0014 178.2872 -179.552 -1.2634 0.0088 -179.9757 179.9896 0.0051 -179.358 -58.2367 61.1906 -57.1772 63.9441 -176.6286 58.2462 179.3674 -61.2052 178.2312 57.2318 -60.5115 56.6154 -64.384 177.8728 -59.8724 179.1282 61.3849 179.8967 1.6904 0.0051 -178.2012 -179.9004 0.084 -0.0088 179.9756 60.1706 179.9025 -60.3499 -178.2956 -58.5637 61.184 -61.4353 58.2966 178.0442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 334 348 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 58 58 58 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= 23436 NPrTT= 117027 LenC2= 17713 LenP2D= 53304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 5.61D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 334 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00254 0.00296 0.00339 0.00417 0.00439 0.00499 0.00517 0.00575 0.00663 0.00796 0.00963 0.01013 0.01363 0.01520 0.01810 0.01925 0.02152 0.02155 0.02156 0.02158 0.02159 0.02162 0.02180 0.02302 0.02413 0.02848 0.03026 0.03634 0.03657 0.03778 0.04056 0.04101 0.04540 0.04621 0.04810 0.04888 0.04902 0.04914 0.04965 0.05000 0.05253 0.05302 0.05391 0.05431 0.05525 0.05567 0.05570 0.05620 0.05664 0.05699 0.05729 0.05898 0.05979 0.06032 0.06269 0.06938 0.07295 0.07958 0.08140 0.08281 0.08313 0.08330 0.08438 0.09045 0.09502 0.11091 0.11307 0.11632 0.12059 0.12186 0.12380 0.12854 0.13352 0.13574 0.13684 0.14407 0.14964 0.15811 0.15987 0.15995 0.16000 0.16001 0.16001 0.16005 0.16013 0.16022 0.16048 0.16093 0.16122 0.17420 0.18182 0.20338 0.21513 0.21900 0.21932 0.22004 0.22049 0.22203 0.22482 0.22945 0.23944 0.24217 0.24938 0.24955 0.25411 0.25627 0.26588 0.26981 0.28783 0.28808 0.28974 0.29195 0.29689 0.29800 0.29929 0.30078 0.30342 0.30799 0.31453 0.32846 0.33833 0.33866 0.33869 0.33950 0.33976 0.33991 0.34015 0.34030 0.34046 0.34075 0.34092 0.34097 0.34107 0.34123 0.34125 0.34145 0.34148 0.34163 0.34193 0.34234 0.34270 0.34279 0.34295 0.34302 0.34344 0.34385 0.34475 0.34627 0.34846 0.35010 0.35194 0.35224 0.35296 0.35456 0.37562 0.39205 0.41106 0.41781 0.42408 0.42914 0.46133 0.46441 0.46828 0.48226 0.52003 0.54622 0.91715 RFO step: Lambda=-1.93402707D-08. 1 2 0.00088356 0.00000047 0.00000022 0.00000008 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 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 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 2.82596 2.64572 2.37870 2.79401 2.63940 2.83110 2.83131 2.80135 2.92673 2.94741 2.09350 2.93390 2.91847 2.11851 2.91675 2.09258 2.09285 2.91482 2.09325 2.09502 2.09172 2.09506 2.93000 2.11047 2.07977 2.08649 2.08970 2.08911 2.08887 2.08869 2.08674 2.88569 2.09293 2.09289 2.08674 2.08802 2.80859 2.67806 2.68906 2.66296 2.06681 2.64841 2.06882 2.89047 2.92279 2.09157 2.09153 2.09764 2.09759 2.68403 2.68466 2.91733 2.09609 2.09611 2.06633 2.06728 2.09006 2.08828 2.09005 2.02008 2.06538 1.98517 1.97767 2.04885 1.91314 2.00079 1.85570 1.95074 1.86995 1.86584 1.89891 1.96349 1.93756 1.90338 1.87842 1.87999 1.94794 1.88897 1.91021 1.90225 1.93338 1.87926 1.96735 1.89734 1.88074 1.92563 1.91206 1.87810 1.91785 1.92274 1.92366 1.92430 1.91622 1.85834 1.96280 1.96848 1.90050 1.89508 1.87107 1.86067 1.95927 1.91804 1.94549 1.87992 1.88140 1.87656 1.92835 1.90487 1.97715 1.88902 1.89218 1.86954 1.96994 1.93004 1.90277 1.88275 1.91261 1.86265 1.86716 1.89436 1.88840 1.93703 1.96689 1.90772 2.13891 1.96050 2.18377 2.13952 2.06445 2.07922 2.10837 2.07719 2.09762 2.10523 2.06731 2.11064 1.95622 1.90052 1.90205 1.91831 1.91887 1.86551 1.86777 1.90929 1.91031 1.93858 1.93946 1.89808 2.17322 2.01274 2.09722 1.95964 1.91159 1.91247 1.90978 1.90999 1.85757 2.08474 2.08551 2.11294 2.09158 2.12208 2.06952 1.93712 1.94365 1.93679 1.88235 1.87895 1.88238 -3.13934 -1.04804 1.02030 -0.00149 -3.13927 3.12712 1.02536 -1.05269 0.01211 -3.12863 1.02894 -1.18109 3.04466 -2.85512 1.21803 -0.83940 -1.01108 -3.12206 1.05288 2.90495 0.79397 -1.31427 1.32250 -0.82782 -2.88952 -2.59034 1.54252 -0.51918 -0.97408 1.11912 -3.12059 1.26399 -2.92599 -0.88252 -2.98071 -0.88750 1.15597 1.14901 -3.04243 -0.96375 -1.04153 1.05022 3.12889 -3.08250 -0.99075 1.08792 0.95867 3.09930 -1.15325 3.10616 -1.03639 0.99425 -1.14223 0.99841 3.02905 0.83543 2.91056 -1.29145 -1.27299 0.80214 2.88331 2.97640 -1.23165 0.84952 0.93837 3.06188 -1.17566 -1.14700 0.97652 3.02215 3.07162 -1.08805 0.95759 -0.93928 -3.06187 1.17921 -3.06399 1.09661 -0.94549 1.15467 -0.96792 -3.01002 1.07440 -1.03647 -3.07915 -3.01792 1.15439 -0.88829 -1.01394 -3.12482 1.11570 1.18857 -0.87510 -3.02131 -2.95704 1.26247 -0.88373 -0.93552 -2.99919 1.13778 0.00197 3.14100 -3.13569 0.00334 3.13748 -0.00158 -0.00153 -3.14058 -3.13811 0.00203 0.00101 3.14115 0.00008 -3.14057 3.13910 -0.00154 0.00095 3.14046 -3.13915 0.00036 -3.13272 -1.04976 1.06576 -1.00652 1.07644 -3.09122 1.02249 3.10546 -1.06221 3.13931 1.01394 -1.01763 1.02332 -1.10205 -3.13362 -1.02555 3.13227 1.10070 -3.13880 0.00183 0.00191 -3.14065 3.13836 -0.00121 -0.00243 3.14119 1.04551 -3.14026 -1.04304 -3.11127 -1.01386 1.08336 -1.08214 1.01526 3.11249 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 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0.00008 -0.00004 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00009 -0.00005 -0.00005 0.00011 -0.00006 0.00049 0.00044 0.00047 -0.00049 -0.00034 -0.00002 0.00006 0.00002 0.00035 0.00043 0.00039 -0.00013 -0.00015 -0.00020 -0.00049 -0.00050 -0.00055 0.00005 0.00011 0.00003 0.00039 0.00045 0.00037 0.00016 0.00018 0.00016 0.00007 0.00009 0.00007 0.00016 0.00018 0.00016 0.00031 0.00031 0.00036 0.00038 0.00038 0.00043 0.00031 0.00031 0.00036 0.00014 0.00007 0.00009 0.00013 0.00005 0.00008 0.00017 0.00010 0.00013 0.00020 0.00021 0.00022 0.00025 0.00027 0.00028 0.00024 0.00025 0.00027 -0.00008 -0.00011 -0.00010 -0.00012 -0.00014 -0.00014 -0.00013 -0.00016 -0.00016 -0.00006 -0.00002 0.00000 0.00003 0.00007 0.00009 -0.00002 0.00002 0.00004 -0.00017 -0.00018 -0.00025 -0.00021 -0.00022 -0.00029 -0.00019 -0.00020 -0.00028 -0.00001 0.00013 0.00004 0.00000 0.00013 0.00004 0.00011 0.00024 0.00015 0.00075 0.00076 0.00058 0.00059 0.00003 -0.00001 0.00002 -0.00001 -0.00008 -0.00005 -0.00007 -0.00004 0.00007 0.00005 0.00010 0.00008 0.00003 0.00005 0.00000 0.00002 -0.00048 -0.00039 -0.00043 -0.00046 -0.00037 -0.00041 -0.00045 -0.00036 -0.00040 -0.00041 -0.00044 -0.00043 -0.00046 -0.00048 -0.00047 -0.00047 -0.00050 -0.00049 0.00004 0.00006 -0.00011 -0.00009 -0.00008 -0.00009 0.00006 0.00004 0.00008 0.00008 0.00009 0.00010 0.00010 0.00011 0.00009 0.00009 0.00010 2.82603 2.64566 2.37867 2.79397 2.63938 2.83108 2.83128 2.80123 2.92672 2.94741 2.09351 2.93389 2.91839 2.11854 2.91673 2.09258 2.09286 2.91484 2.09325 2.09503 2.09172 2.09506 2.93002 2.11049 2.07979 2.08651 2.08970 2.08912 2.08889 2.08869 2.08673 2.88575 2.09294 2.09288 2.08675 2.08802 2.80865 2.67803 2.68906 2.66298 2.06681 2.64844 2.06882 2.89046 2.92279 2.09157 2.09154 2.09765 2.09761 2.68404 2.68464 2.91733 2.09610 2.09611 2.06633 2.06728 2.09006 2.08828 2.09005 2.02011 2.06540 1.98521 1.97775 2.04900 1.91314 2.00074 1.85569 1.95071 1.86999 1.86591 1.89884 1.96349 1.93758 1.90342 1.87839 1.88002 1.94797 1.88899 1.91014 1.90224 1.93340 1.87927 1.96730 1.89730 1.88078 1.92563 1.91210 1.87812 1.91788 1.92270 1.92371 1.92429 1.91620 1.85834 1.96276 1.96849 1.90055 1.89506 1.87105 1.86071 1.95924 1.91805 1.94550 1.87993 1.88138 1.87659 1.92837 1.90484 1.97714 1.88903 1.89216 1.86956 1.96982 1.93007 1.90274 1.88280 1.91262 1.86271 1.86711 1.89430 1.88839 1.93696 1.96703 1.90775 2.13893 1.96047 2.18378 2.13955 2.06443 2.07921 2.10837 2.07723 2.09758 2.10525 2.06736 2.11057 1.95619 1.90056 1.90201 1.91831 1.91889 1.86551 1.86776 1.90937 1.91026 1.93860 1.93947 1.89803 2.17325 2.01274 2.09720 1.95964 1.91160 1.91247 1.90980 1.90998 1.85755 2.08476 2.08547 2.11296 2.09158 2.12203 2.06957 1.93711 1.94365 1.93680 1.88236 1.87895 1.88239 -3.13926 -1.04809 1.02025 -0.00138 -3.13933 3.12761 1.02580 -1.05222 0.01163 -3.12897 1.02893 -1.18103 3.04468 -2.85476 1.21846 -0.83901 -1.01121 -3.12220 1.05269 2.90446 0.79347 -1.31483 1.32255 -0.82771 -2.88949 -2.58995 1.54297 -0.51881 -0.97392 1.11930 -3.12043 1.26406 -2.92590 -0.88245 -2.98055 -0.88732 1.15613 1.14932 -3.04212 -0.96340 -1.04115 1.05060 3.12932 -3.08219 -0.99045 1.08828 0.95880 3.09937 -1.15315 3.10629 -1.03633 0.99433 -1.14205 0.99851 3.02917 0.83563 2.91077 -1.29123 -1.27273 0.80240 2.88359 2.97664 -1.23140 0.84978 0.93828 3.06178 -1.17577 -1.14712 0.97637 3.02201 3.07148 -1.08821 0.95743 -0.93935 -3.06189 1.17921 -3.06396 1.09668 -0.94541 1.15465 -0.96790 -3.00998 1.07424 -1.03665 -3.07940 -3.01813 1.15417 -0.88858 -1.01413 -3.12502 1.11542 1.18857 -0.87498 -3.02127 -2.95704 1.26260 -0.88369 -0.93541 -2.99896 1.13794 0.00273 -3.14142 -3.13511 0.00393 3.13750 -0.00158 -0.00151 -3.14060 -3.13819 0.00199 0.00094 3.14111 0.00015 -3.14052 3.13921 -0.00146 0.00099 3.14051 -3.13915 0.00037 -3.13320 -1.05014 1.06534 -1.00699 1.07607 -3.09163 1.02204 3.10510 -1.06261 3.13889 1.01350 -1.01806 1.02286 -1.10253 -3.13409 -1.02602 3.13177 1.10021 -3.13876 0.00189 0.00180 -3.14074 3.13828 -0.00131 -0.00237 3.14123 1.04560 -3.14018 -1.04295 -3.11117 -1.01376 1.08347 -1.08206 1.01535 3.11259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.003254 0.000884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.147719e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 19 19 20 20 21 21 22 22 22 23 24 25 25 25 14 15 15 20 21 5 6 10 7 11 26 8 12 27 9 28 29 9 30 31 32 33 13 34 35 36 37 38 39 40 41 14 42 43 44 45 16 17 18 23 46 24 47 20 22 48 49 50 51 23 24 25 52 53 54 55 56 57 58 1.4954 1.4001 1.2588 1.4785 1.3967 1.4982 1.4983 1.4824 1.5488 1.5597 1.1078 1.5526 1.5444 1.1211 1.5435 1.1073 1.1075 1.5425 1.1077 1.1086 1.1069 1.1087 1.5505 1.1168 1.1006 1.1041 1.1058 1.1055 1.1054 1.1053 1.1043 1.527 1.1075 1.1075 1.1043 1.1049 1.4862 1.4172 1.423 1.4092 1.0937 1.4015 1.0948 1.5296 1.5467 1.1068 1.1068 1.11 1.11 1.4203 1.4207 1.5438 1.1092 1.1092 1.0935 1.094 1.106 1.1051 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 20 5 5 6 4 4 4 7 7 11 4 4 4 8 8 12 5 5 5 9 9 28 6 6 6 9 9 30 7 7 7 8 8 32 4 4 4 13 13 34 5 5 5 36 36 37 6 6 6 39 39 40 10 10 10 14 14 42 1 1 1 13 13 44 1 1 2 15 15 17 16 16 23 16 16 24 20 20 20 22 22 48 3 3 3 19 19 50 3 3 23 19 19 19 25 25 52 17 17 21 18 18 21 22 22 22 56 56 57 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 15 21 6 10 10 7 11 26 11 26 26 8 12 27 12 27 27 9 28 29 28 29 29 9 30 31 30 31 31 8 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 14 42 43 42 43 43 13 44 45 44 45 45 2 16 16 17 18 18 23 46 46 24 47 47 22 48 49 48 49 49 19 50 51 50 51 51 23 24 24 25 52 53 52 53 53 21 54 54 21 55 55 56 57 58 57 58 58 115.7423 118.3378 113.742 113.312 117.3906 109.6151 114.6369 106.3237 111.769 107.1405 106.9047 108.7994 112.4995 111.0141 109.0554 107.6254 107.7158 111.6085 108.23 109.4471 108.9907 110.7743 107.6737 112.7209 108.7098 107.7584 110.3307 109.5528 107.6069 109.885 110.1652 110.2176 110.2544 109.7911 106.475 112.4602 112.7859 108.8905 108.5802 107.2045 106.6088 112.2581 109.8957 111.4685 107.7116 107.7965 107.5188 110.4862 109.1409 113.2823 108.2329 108.4141 107.1165 112.869 110.5829 109.0207 107.8734 109.5845 106.7221 106.9802 108.5387 108.1971 110.9838 112.6948 109.3044 122.5506 112.3284 125.1206 122.5852 118.2841 119.1306 120.801 119.0142 120.1847 120.621 118.4484 120.9306 112.0829 108.8917 108.9796 109.911 109.9434 106.8857 107.0152 109.3943 109.4525 111.0727 111.1227 108.7518 124.5164 115.3215 120.162 112.2791 109.5262 109.5762 109.4223 109.4345 106.4307 119.4465 119.4907 121.0627 119.8388 121.5862 118.5749 110.989 111.3629 110.9701 107.8507 107.6558 107.8524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 21 21 21 20 20 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 11 11 11 26 26 26 4 4 4 7 7 7 26 26 26 4 4 4 12 12 12 27 27 27 4 4 4 8 8 8 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 10 10 10 42 42 42 43 43 43 1 1 2 2 15 15 18 18 15 15 17 17 16 16 46 46 16 16 47 47 22 22 22 48 48 48 49 49 49 20 20 20 48 48 48 49 49 49 3 3 24 24 3 3 23 23 19 19 19 52 52 52 53 53 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 14 14 14 15 15 20 20 20 21 21 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 13 44 45 2 16 19 50 51 23 24 7 11 26 7 11 26 8 12 27 8 12 27 13 34 35 13 34 35 9 28 29 9 28 29 9 28 29 36 37 38 36 37 38 36 37 38 9 30 31 9 30 31 9 30 31 39 40 41 39 40 41 39 40 41 8 32 33 8 32 33 8 32 33 7 32 33 7 32 33 7 32 33 14 42 43 14 42 43 14 42 43 1 44 45 1 44 45 1 44 45 17 18 17 18 23 46 23 46 24 47 24 47 21 54 21 54 21 55 21 55 3 50 51 3 50 51 3 50 51 25 52 53 25 52 53 25 52 53 17 54 17 54 18 55 18 55 56 57 58 56 57 58 56 57 -179.8712 -60.0484 58.459 -0.0853 -179.8667 179.1707 58.7488 -60.3147 0.6941 -179.2574 58.954 -67.6717 174.4461 -163.5862 69.788 -48.0941 -57.9303 -178.8807 60.3258 166.4415 45.4911 -75.3024 75.7738 -47.4306 -165.5575 -148.4154 88.3801 -29.7467 -55.8108 64.121 -178.7968 72.4214 -167.6468 -50.5646 -170.7819 -50.8501 66.2321 65.8335 -174.3182 -55.2191 -59.6751 60.1732 179.2723 -176.6143 -56.766 62.3331 54.9275 177.5771 -66.0761 177.9698 -59.3806 56.9662 -65.4447 57.2048 173.5517 47.8667 166.7628 -73.9948 -72.9368 45.9592 165.2017 170.5353 -70.5686 48.6738 53.7644 175.4331 -67.3606 -65.7184 55.9502 173.1566 175.9907 -62.3406 54.8657 -53.8168 -175.4322 67.564 -175.5535 62.8311 -54.1727 66.1578 -55.4576 -172.4614 61.5588 -59.3856 -176.4221 -172.9142 66.1415 -50.8951 -58.0945 -179.0388 63.9246 68.1002 -50.1397 -173.1083 -169.4257 72.3344 -50.6342 -53.6012 -171.8411 65.1903 0.113 -180.034 -179.6617 0.1913 179.7642 -0.0904 -0.0876 -179.9423 -179.8003 0.1165 0.0579 179.9747 0.0044 -179.9413 179.8573 -0.0884 0.0546 179.9352 -179.8601 0.0206 -179.4919 -60.1465 61.0638 -57.6696 61.6757 -177.114 58.5842 177.9296 -60.8601 179.869 58.0945 -58.3059 58.6319 -63.1426 -179.543 -58.7597 179.4659 63.0655 -179.8399 0.1049 0.1094 -179.9458 179.8148 -0.0694 -0.139 179.9768 59.9035 -179.9238 -59.7617 -178.2627 -58.09 62.072 -62.0023 58.1704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 314.2295999999998 AuxInfo=1/0/N:25,11,12,22,19,9,13,7,8,17,18,23,24,10,20,14,5,6,16,21,15,4,2,3,1/E:(2,3)(8,9)(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,19.3,20.3,21.3,23.1/rA:58OO1ONCCCCCCCCCCC3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s5;s6;s10;s1s13;s1s2;s15;s16;s16;;s3s19;s3;s19;s17s21;s18s21;s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s19;s20;s20;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4381457 0.0681202 0.0652510 -9.96526 -9.94980 -9.93520 -9.91481 -9.91320 -9.90790 -9.90607 -9.90600 -9.90255 -9.90213 -9.90194 -9.89538 -9.89265 -9.89009 -9.88172 -9.87763 -9.87736 -9.87590 -9.87396 -9.87056 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-0.10673 -0.10577 -0.00546 -0.03377 0.11683 -0.04937 -0.10484 0.01562 0.24718 0.12628 -0.03760 0.00616 -0.05004 0.05667 0.09917 0.01039 0.14124 -0.01322 0.00875 0.00283 -0.00373 0.00958 0.00585 0.01077 -0.02132 0.00188 -0.04420 0.02461 -0.00081 0.08353 -0.03455 0.01626 0.02986 0.00550 -0.01565 -0.11598 -0.00068 -0.02208 -0.00581 0.00375 0.00238 -0.00087 0.00001 -0.00148 0.00486 0.00007 0.00002 -0.00145 0.00035 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 1 0.6991 -3.4999 -2.5370 4.3788 -129.3996 -157.4157 -151.1831 -2.6532 -1.6999 -0.8767 16.5998 -11.4162 -5.1836 -2.6532 -1.6999 -0.8767 52.3953 2.5530 10.4104 26.5672 -11.0444 -32.2806 -8.1666 20.5404 1.9870 20.5512 -18542.1957 -2253.3613 -1332.5940 -176.2156 -82.8308 73.9885 -29.3626 36.7663 -3.2667 -3484.9052 -3441.6914 -553.3991 0.6646 49.8948 14.5120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:25,11,12,22,19,9,13,7,8,17,18,23,24,10,20,14,5,6,16,21,15,4,2,3,1/E:(2,3)(8,9)(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,19.3,20.3,21.3,23.1/rA:58OO1ONCCCCCCCCCCC3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s5;s6;s10;s1s13;s1s2;s15;s16;s16;;s3s19;s3;s19;s17s21;s18s21;s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s19;s20;s20;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4204612 0.0628607 0.0595160 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= 294 295 295 295 297 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 23436 NPrTT= 117027 LenC2= 17227 LenP2D= 51781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.60D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 292 293 293 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1098.39253059181 -1098.59909176384 -0.206561172028 -1098.81478263001 -0.215690866165 -1097.22005020963 1.594732420380 -1098.77265842433 -1.552608214700 -1098.97060325991 -0.197944835577 -1098.97062421148 -0.000020951579 -1098.97125343848 -0.000629226995 -1098.97128465323 -0.000031214748 -1098.97143602583 -0.000151372608 -1098.97144174586 -0.000005720026 -1098.97143947535 0.000002270513 -1098.97144267507 -0.000003199722 -1098.97144283870 -0.000000163630 -1098.97144284306 -0.000000004356 -1098.97144284322 -0.000000000162 -1098.97144284324 -0.000000000024 -1098.97144284 17 1.094991262279e+03 -6.940640743453e+03 2.556408539356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322026 IEndB= 322026 NGot= 939524096 MDV= 939318883 LenX= 939318883 LenY= 939218586 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.75032485e-01 -1.37694816e+00 -9.98119968e-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 8 8 8 7 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 0.008959048 -0.018532395 -0.006863871 -0.024853757 0.045788677 0.016365732 0.018233081 0.016038407 0.023413711 0.004208903 -0.000357469 0.005460881 -0.013112057 0.004062491 0.006451888 0.005501089 0.002164373 0.016117074 -0.000569562 0.002451031 0.003565446 -0.001824741 -0.001268619 0.000041894 -0.002511797 -0.000253607 0.002114804 0.003001393 0.006923288 -0.001740251 -0.003628364 -0.002896938 -0.004155342 0.002059001 -0.000853418 -0.003339506 0.011831693 -0.003654534 -0.005836817 -0.032846345 0.013876483 -0.014585574 0.040778270 -0.028730056 0.002418317 -0.020571875 0.002602507 -0.009024006 0.006901651 -0.014375176 -0.005073156 0.008105283 0.006237058 0.009321309 -0.002676847 0.000269562 0.005014007 0.017063928 -0.013062809 -0.009975640 -0.007101325 -0.004013057 -0.004168850 -0.000408670 0.001021425 0.001816286 -0.014039155 -0.007738738 -0.011211735 0.003216025 0.011306913 0.011572532 0.004517886 -0.002354730 -0.002746359 0.005102394 0.006181843 -0.005222150 -0.005911326 -0.013453432 -0.004454742 0.003851547 0.004916650 0.002072554 -0.005869536 0.001423436 -0.004731522 0.003526099 -0.006509706 0.002224756 0.004869367 0.005393735 0.000817096 -0.004409818 0.000563418 0.005996056 -0.003903844 -0.006620295 -0.002766535 -0.005707711 -0.007901896 -0.010606717 0.003646024 -0.000617719 0.007516518 0.000992522 -0.006527578 0.002249820 -0.005969795 0.001927393 0.000137464 0.003424944 -0.001389713 -0.006396306 0.001578593 0.005982304 0.000466919 -0.002438506 -0.003827784 0.004636874 0.005230782 -0.001463934 -0.004826031 -0.006429956 0.004099806 0.000631799 0.003832217 0.000994504 -0.006613476 -0.002958795 -0.000709066 0.004698067 0.000233406 0.008438624 -0.000994010 -0.006466500 0.002339729 -0.001659819 -0.004864341 0.004447729 0.000058417 0.000767611 0.006420160 -0.001647951 0.001964178 -0.003101015 0.005751294 -0.006033278 0.001922954 -0.005688686 -0.002446439 -0.009254379 -0.002276926 -0.003815855 0.001603854 -0.007187262 -0.003256706 -0.007522429 -0.000210113 0.004300403 -0.004316343 -0.000973022 0.005287391 0.000393316 0.002569285 0.003356049 -0.001703106 0.006153074 0.005407019 -0.003255138 -0.004352237 0.002879108 0.006473406 -0.000325261 0.045788677 0.008968722 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1098.99754911963 -1098.99757005445 -0.000020934822 -1098.99780036232 -0.000230307873 -1098.99780260796 -0.000002245633 -1098.99780393452 -0.000001326559 -1098.99780492256 -0.000000988042 -1098.99780525937 -0.000000336812 -1098.99780527494 -0.000000015567 -1098.99780527543 -0.000000000496 -1098.99780527546 -0.000000000025 -1098.99780527545 0.000000000012 -1098.99780528 11 1.093321859151e+03 -6.832860258596e+03 2.503674285883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322026 IEndB= 322026 NGot= 939524096 MDV= 939318883 LenX= 939318883 LenY= 939218586 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797459 -18.790710 -18.742963 -13.976024 -10.013931 -9.973132 -9.959052 -9.937998 -9.919243 -9.918729 -9.916017 -9.915007 -9.912442 -9.910933 -9.909436 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15.956644 15.957706 15.958092 15.957315 15.957194 15.956751 15.955997 2.477895 2.531918 2.802359 1.654863 1.546719 1.434004 1.405934 1.516691 1.460928 1.565867 1.628781 1.564319 1.482237 1.582390 1.387978 1.541038 1.593215 1.475873 1.509311 1.289871 1.386528 1.492710 1.417139 1.489034 1.236724 1.655033 0.948035 1.121477 1.410768 1.173392 1.138154 1.254530 1.058149 1.041507 1.567973 1.194653 1.388529 1.244156 1.514398 1.308513 1.130980 1.283251 1.224750 1.202834 1.236697 1.319256 1.165437 1.497240 1.307450 1.267880 1.292299 1.213167 1.242597 1.317057 1.262733 1.311282 1.309964 1.066751 1.947498 1.296211 1.896589 1.570871 1.194844 1.383702 1.422000 2.076520 1.297301 2.452563 1.766420 1.717237 1.922894 1.395967 2.016744 2.001444 1.899869 1.072647 1.111716 1.097419 1.086161 1.264820 1.085259 1.240666 1.286745 1.312543 1.671709 1.178896 1.305558 1.148760 1.228346 1.152649 1.217005 1.365550 1.115377 1.306764 1.294110 1.209191 1.311704 1.295073 1.489934 1.282136 1.301736 0.964644 1.437401 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3.018919 2.933640 2.922187 3.022561 2.981120 2.932100 2.879288 2.428843 2.891112 2.977313 2.849344 2.906340 3.053190 2.925490 2.586078 2.799285 2.726489 2.659385 2.747754 2.598890 2.818325 2.634510 2.791552 2.710526 2.748372 2.652372 2.750502 2.697318 2.719905 2.779061 2.744334 2.685680 2.787939 2.754924 2.783353 2.805719 2.663478 2.785560 2.825017 2.869727 2.853172 2.845967 2.888971 2.831193 2.792464 2.938647 3.018628 3.050039 4.008211 5.043458 5.357357 5.389730 57.409122 57.413459 57.411859 57.407873 57.409428 57.405122 57.407071 57.411962 57.401249 57.407644 57.401824 57.389195 57.386608 57.376857 57.387436 57.387595 57.385113 57.389401 57.374988 57.398508 57.382251 80.071488 105.849085 105.841931 105.839323 1.093321859151D+03 PT11100.100S 2017-05-12T17:03:29.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13226 0.85937 0.94253 0.88293 1.06332 1.21669 1.19111 0.21631 0.39744 0.36372 1.13245 0.85922 0.97165 0.84226 1.25591 1.05865 1.09161 0.40775 0.24800 0.36824 1.13220 0.85948 0.93702 0.88686 1.09941 1.21419 1.16652 0.26167 0.33661 0.34309 1.15935 0.83086 0.82228 0.80321 0.93423 1.10849 0.98868 0.08488 0.26044 0.14026 1.17432 0.81409 0.73100 0.55907 0.79792 0.91251 0.89448 -0.00799 0.10091 0.05535 1.17433 0.81410 0.73282 0.52189 0.89182 0.84843 0.86077 0.03121 0.06645 0.03360 1.17425 0.81416 0.72394 0.62497 0.90819 0.89676 0.87378 0.16475 0.16379 0.08913 1.17426 0.81416 0.72499 0.60992 0.87458 0.92485 0.87776 0.07473 0.20739 0.14400 1.17423 0.81422 0.72315 0.61197 0.88332 0.89626 0.90524 0.11711 0.13768 0.18220 1.17424 0.81413 0.72942 0.63681 0.91971 0.90243 0.84758 0.13896 0.12741 0.06634 1.17419 0.81431 0.72420 0.68147 0.91001 0.91012 0.91109 0.22876 0.19232 0.22112 1.17421 0.81423 0.72519 0.70481 0.87684 0.93163 0.91714 0.13922 0.26403 0.22407 1.17423 0.81412 0.72493 0.62929 0.92215 0.86972 0.89694 0.21320 0.07645 0.16844 1.17430 0.81417 0.74724 0.58280 0.74034 0.92697 0.95852 0.03095 0.12268 0.15713 1.17448 0.81384 0.80341 0.17402 0.89187 0.83618 0.77286 0.07929 0.11592 0.13954 1.17426 0.81385 0.75234 0.45425 0.88658 0.90074 0.86113 0.00445 -0.10904 0.06811 1.17436 0.81389 0.75255 0.56710 0.91443 0.88849 0.82214 0.09287 0.10095 0.20626 1.17437 0.81399 0.75502 0.54091 0.89632 0.91279 0.81675 0.06810 0.18821 0.17485 1.17425 0.81417 0.72701 0.60184 0.85692 0.91900 0.90825 0.05167 0.17778 0.15461 1.17434 0.81413 0.74659 0.60969 0.89795 0.88813 0.83138 0.08773 0.14328 0.11809 1.17440 0.81396 0.78112 0.25355 0.79900 0.90069 0.86593 0.02303 -0.07561 0.10278 1.17424 0.81430 0.72561 0.58759 0.87343 0.90968 0.89675 0.05722 0.16519 0.14614 1.17427 0.81405 0.74678 0.52028 0.90654 0.90584 0.85105 0.03085 0.20436 0.21365 1.17430 0.81407 0.74821 0.53906 0.92122 0.87736 0.85188 0.11743 0.11043 0.22737 1.17421 0.81434 0.72678 0.67165 0.87223 0.92580 0.92619 0.12765 0.22703 0.22549 0.52736 0.26195 0.52527 0.29219 0.51752 0.26871 0.51916 0.28641 0.51941 0.28721 0.51586 0.27498 0.52005 0.26367 0.52051 0.27379 0.52417 0.27194 0.52032 0.24415 0.51648 0.25570 0.51354 0.26239 0.51709 0.26142 0.51133 0.24834 0.51409 0.26622 0.51823 0.27509 0.51850 0.26884 0.51623 0.26817 0.51337 0.23438 0.51936 0.26086 0.51624 0.22468 0.51457 0.21293 0.51552 0.27426 0.51610 0.26882 0.51856 0.27392 0.52178 0.27114 0.51883 0.28447 0.51891 0.28204 0.52038 0.22579 0.51528 0.22742 0.51504 0.27067 0.51571 0.26442 0.51514 0.26993 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 O O O N 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 -0.265691 -0.235736 -0.237035 -0.132673 -0.031654 0.024585 -0.433730 -0.426646 -0.445375 -0.357039 -0.767597 -0.771369 -0.489468 -0.255100 0.198585 0.193329 -0.333038 -0.341304 -0.385513 -0.311310 0.361147 -0.350156 -0.367657 -0.381337 -0.691372 0.210688 0.182537 0.213770 0.194424 0.193377 0.209162 0.216280 0.205692 0.203891 0.235532 0.227818 0.224065 0.221497 0.240332 0.219689 0.206673 0.212655 0.215602 0.252250 0.219782 0.259077 0.272502 0.210215 0.215082 0.207518 0.207075 0.196701 0.199053 0.253830 0.257299 0.214288 0.219863 0.214935 0.00000 -9.97313 -9.95905 -9.93800 -9.91924 -9.91873 -9.91602 -9.91501 -9.91244 -9.91093 -9.90944 -9.90709 -9.90388 -9.90171 -9.89410 -9.88899 -9.88392 -9.88243 -9.88041 -9.87743 -9.87568 -0.98985 -0.97392 -0.91220 -0.82849 -0.78331 -0.73420 -0.72321 -0.70156 -0.69979 -0.68645 -0.68439 -0.65916 -0.63845 -0.61188 -0.60097 -0.58926 -0.56677 -0.55707 -0.54159 -0.52915 -0.52772 -0.51659 -0.49645 -0.48455 -0.46342 -0.45752 -0.44439 -0.42940 -0.42879 -0.42321 -0.41406 -0.40250 -0.39891 -0.39815 -0.38839 -0.38602 -0.38292 -0.37829 -0.37723 -0.36555 -0.35879 -0.35794 -0.35372 -0.34986 -0.34377 -0.34114 -0.34022 -0.32546 -0.32234 -0.32158 -0.31895 -0.31419 -0.30846 -0.30625 -0.30117 -0.29984 -0.29697 -0.29083 -0.28734 -0.28169 -0.28002 -0.27615 -0.26945 -0.25919 -0.25572 -0.24226 -0.23227 -0.21421 -0.20046 -0.15169 -0.07081 -0.04180 0.01754 0.04481 0.05888 0.07675 0.07932 0.08077 0.08560 0.09304 0.09496 0.10042 0.10577 0.11183 0.11338 0.11846 0.12111 0.12410 0.12885 0.13272 0.13661 0.13860 0.14024 0.14308 0.14722 0.15297 0.15899 0.16161 0.16467 0.16523 0.16772 0.17127 0.17164 0.17353 0.17701 0.17947 0.18200 0.18288 0.18814 0.19026 0.19271 0.19577 0.20206 0.20384 0.20646 0.21303 0.21499 0.22080 0.22482 0.22597 0.23025 0.23281 0.23713 0.23980 0.24944 0.25122 0.25502 0.26194 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0.91978 0.86912 0.07546 0.19957 0.13404 1.17429 0.81424 0.72204 0.62948 0.87160 0.89094 0.89613 0.10988 0.14339 0.18308 1.17431 0.81418 0.72915 0.64580 0.90520 0.88497 0.84516 0.14727 0.11377 0.08177 1.17424 0.81434 0.72320 0.69024 0.90461 0.89756 0.90493 0.22606 0.18179 0.22645 1.17424 0.81425 0.72369 0.71714 0.86945 0.92763 0.91322 0.13729 0.25544 0.23041 1.17428 0.81415 0.72605 0.62879 0.91263 0.86485 0.88847 0.18745 0.07104 0.16005 1.17444 0.81414 0.74989 0.61171 0.68067 0.93166 0.96312 0.03162 0.13911 0.15828 1.17460 0.81385 0.80248 0.23209 0.89018 0.79790 0.76489 0.06310 0.12877 0.13736 1.17430 0.81393 0.74957 0.47436 0.88034 0.87300 0.87061 -0.03535 -0.01877 0.00532 1.17440 0.81394 0.75193 0.58516 0.91922 0.84148 0.84116 0.09135 0.13883 0.18594 1.17441 0.81401 0.75556 0.55459 0.90695 0.86015 0.83579 0.05872 0.19538 0.17441 1.17428 0.81420 0.72507 0.62045 0.85244 0.90496 0.91000 0.05899 0.15136 0.16936 1.17443 0.81413 0.74639 0.62854 0.89767 0.81049 0.87116 0.09883 0.11080 0.14380 1.17449 0.81402 0.78057 0.29916 0.77116 0.87457 0.87709 -0.00614 0.00831 0.04975 1.17430 0.81432 0.72379 0.60768 0.86563 0.88841 0.89776 0.06996 0.14257 0.15869 1.17430 0.81412 0.74533 0.52825 0.90604 0.87762 0.85842 0.01151 0.22115 0.20069 1.17434 0.81409 0.74808 0.55585 0.92508 0.85076 0.85560 0.09713 0.15182 0.20195 1.17426 0.81437 0.72509 0.68574 0.86518 0.91987 0.91603 0.13648 0.22712 0.22131 0.52215 0.28240 0.51596 0.30427 0.51325 0.27954 0.51429 0.29866 0.51484 0.29955 0.51138 0.28687 0.51509 0.27244 0.51493 0.28889 0.51547 0.29959 0.51695 0.25146 0.51268 0.26515 0.50996 0.27218 0.51195 0.27160 0.50797 0.25460 0.51042 0.27311 0.51340 0.27853 0.51277 0.29176 0.51051 0.27672 0.50819 0.24299 0.51371 0.26139 0.51224 0.22630 0.51037 0.21835 0.51122 0.27656 0.51133 0.27633 0.51415 0.27970 0.51423 0.27964 0.51365 0.29226 0.51367 0.29228 0.51644 0.23515 0.51135 0.23380 0.51054 0.27644 0.51108 0.27033 0.51054 0.27633 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 O O O N 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 -0.303105 -0.263957 -0.257243 -0.162891 -0.028249 0.018073 -0.401344 -0.397276 -0.435077 -0.341578 -0.743425 -0.762758 -0.427777 -0.254640 0.194778 0.212698 -0.343418 -0.329974 -0.381111 -0.296222 0.357031 -0.343113 -0.337429 -0.374700 -0.685453 0.195447 0.179773 0.207209 0.187048 0.185609 0.201750 0.212468 0.196180 0.184944 0.231586 0.222170 0.217865 0.216452 0.237438 0.216468 0.208067 0.195473 0.212763 0.248822 0.224906 0.261461 0.271283 0.212222 0.212338 0.206155 0.206131 0.194091 0.194051 0.248403 0.254848 0.213021 0.218586 0.213132 0.00000 5.09759729e-01 -1.51670977e+00 -9.59927335e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2957 -3.8551 -2.4399 4.7427 -125.7273 -158.4798 -150.8797 -6.0003 -1.1318 -2.0387 19.3016 -13.4509 -5.8508 -6.0003 -1.1318 -2.0387 86.8452 -7.1178 27.1461 17.9330 -35.2708 -29.6018 2.1031 8.7175 4.0612 23.1822 -19959.8662 -2481.4064 -1237.5119 -358.7708 -51.5693 -3.9088 -60.1220 113.8937 -17.0818 -3848.9779 -3687.8685 -592.2410 -8.1489 73.9046 -7.1475 0 -1098.9978053 3.536E-9 8.757E-6 14.3502783,-10.0003809,-4.3498974,-4.4610438,-0.8414887,-1.5157208 C01 [X(C21H33N1O3)] 0.5097597 -1.5167098 -0.9599273 @ 0.000019904 0.000007977 0.000029249 0.000003155 -0.000010228 -0.000008539 0.000001609 -0.000013376 -0.000018019 0.000010223 -0.000008707 -0.000026220 -0.000012468 0.000009803 0.000003436 0.000024215 0.000000885 0.000011395 0.000008153 -0.000009649 0.000014059 0.000003503 0.000012837 0.000001681 -0.000005458 0.000006736 -0.000012558 -0.000004164 -0.000003829 0.000036815 -0.000004337 0.000001188 -0.000000556 -0.000014267 -0.000001102 -0.000008715 -0.000015633 -0.000003739 -0.000023145 -0.000001663 0.000014381 -0.000000262 -0.000027281 0.000015052 -0.000020797 0.000016617 -0.000016848 -0.000005124 -0.000003044 0.000007995 -0.000002341 -0.000018844 -0.000002943 -0.000005979 0.000001580 0.000003262 -0.000004795 0.000005408 0.000024728 0.000015302 0.000005074 -0.000005201 0.000021470 -0.000002938 0.000000732 0.000001146 -0.000003751 0.000004163 -0.000008126 0.000020324 -0.000008981 -0.000007173 0.000002497 -0.000003593 -0.000004166 0.000003446 0.000006048 0.000001222 -0.000008235 -0.000006787 -0.000000836 0.000000617 0.000004156 0.000003613 -0.000001160 0.000002160 -0.000005862 0.000002504 -0.000000659 -0.000000400 0.000000663 0.000003721 0.000002976 -0.000000533 0.000006025 0.000004543 0.000001599 -0.000000289 0.000005073 -0.000005417 -0.000000911 -0.000002637 0.000009603 0.000000185 0.000003379 0.000002095 -0.000002799 0.000007899 -0.000002474 0.000001691 0.000003259 0.000000596 -0.000003311 0.000003498 0.000002994 0.000005768 0.000001137 -0.000002700 0.000001822 0.000001829 -0.000001361 0.000005132 0.000000707 -0.000005008 0.000000211 -0.000002172 0.000000277 -0.000008914 0.000008625 -0.000000816 -0.000005137 0.000002310 0.000004181 0.000002092 0.000003842 0.000001204 -0.000004330 0.000000121 0.000006931 0.000001646 -0.000001449 0.000003349 -0.000002671 -0.000001925 -0.000004456 -0.000000824 0.000000915 0.000001477 -0.000008225 -0.000008312 -0.000007851 -0.000006012 -0.000002681 -0.000004433 -0.000005006 -0.000004312 0.000000719 -0.000003942 0.000001655 -0.000001483 -0.000000914 -0.000002045 -0.000002780 0.000003936 0.000000461 -0.000001119 -0.000002002 0.000000583 -0.000000956 -0.000002976 -0.000001606 0.000000114 -0.000000421 -0.000001447 314.2295999999998 AuxInfo=1/0/N:25,11,12,22,19,9,13,7,8,17,18,23,24,10,20,14,5,6,16,21,15,4,2,3,1/E:(2,3)(8,9)(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,19.3,20.3,21.3,23.1/rA:58OO1ONCCCCCCCCCCC3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s5;s6;s10;s1s13;s1s2;s15;s16;s16;;s3s19;s3;s19;s17s21;s18s21;s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s19;s20;s20;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000049025 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C21H33NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:25,11,12,22,19,9,13,7,8,17,18,23,24,10,20,14,5,6,16,21,15,4,2,3,1/E:(2,3)(8,9)(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,19.3,20.3,21.3,23.1/rA:58OO1ONCCCCCCCCCCC3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s5;s6;s10;s1s13;s1s2;s15;s16;s16;;s3s19;s3;s19;s17s21;s18s21;s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s19;s20;s20;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29079.inp" -scrdir="/scratch/" chk=000049025-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 000049025 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000038 0.068467 0.022722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.141183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2136.8663257582 316 732 316 95 95 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 58 58 58 1.00e+00 60 F C21H33NO3 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 0 314.2295999999998 AuxInfo=1/0/N:25,11,12,22,19,9,13,7,8,17,18,23,24,10,20,14,5,6,16,21,15,4,2,3,1/E:(2,3)(8,9)(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,19.3,20.3,21.3,23.1/rA:58OO1ONCCCCCCCCCCC3C3C3C3CCC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s5;s6;s10;s1s13;s1s2;s15;s16;s16;;s3s19;s3;s19;s17s21;s18s21;s22;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s19;s19;s20;s20;s22;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4204613 0.0628607 0.0595160 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= 23436 NPrTT= 117027 LenC2= 17227 LenP2D= 51781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.60D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 291 291 292 292 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1098.45085658754 -1098.64003368761 -0.189177100064 -1098.78492515550 -0.144891467889 -1097.51113869889 1.273786456601 -1098.86722798252 -1.356089283626 -1098.99034192055 -0.123113938027 -1098.99581275991 -0.005470839360 -1098.99746322023 -0.001650460324 -1098.99762801999 -0.000164799760 -1098.99763994402 -0.000011924026 -1098.99780131894 -0.000161374919 -1098.99780472128 -0.000003402345 -1098.99780224113 0.000002480149 -1098.99780685558 -0.000004614445 -1098.99780710109 -0.000000245511 -1098.99780710869 -0.000000007601 -1098.99780710903 -0.000000000346 -1098.99780710907 -0.000000000038 -1098.99780711 18 1.093321798459e+03 -6.832860172812e+03 2.503674241486e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322558 IEndB= 322558 NGot= 939524096 MDV= 939318351 LenX= 939318351 LenY= 939218054 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 939523196 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= 600000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 4.98D+02 1.58D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.88D+02 2.74D+00. 174 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 5.19D-01 6.92D-02. 174 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 1.77D-04 9.40D-04. 83 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 1.84D-08 1.49D-05. 4 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 1.84D-12 1.54D-07. 2 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 1.27D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 785 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.240 28.185 214.642 13.217 -16.856 202.066 507.795 59.086 388.542 27.326 -64.207 355.655 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8379.900S 2017-05-12T17:38:43.000+02:00 -18.79746 -18.79071 -18.74296 -13.97603 -10.01393 -9.97313 -9.95905 -9.93800 -9.91924 -9.91873 -9.91602 -9.91501 -9.91244 -9.91093 -9.90944 -9.90709 -9.90389 -9.90171 -9.89410 -9.88899 -9.88392 -9.88243 -9.88041 -9.87743 -9.87567 -0.98985 -0.97392 -0.91220 -0.82849 -0.78330 -0.73420 -0.72320 -0.70156 -0.69979 -0.68645 -0.68439 -0.65917 -0.63845 -0.61188 -0.60097 -0.58926 -0.56677 -0.55707 -0.54159 -0.52915 -0.52772 -0.51659 -0.49644 -0.48454 -0.46342 -0.45752 -0.44440 -0.42940 -0.42880 -0.42320 -0.41406 -0.40250 -0.39891 -0.39815 -0.38839 -0.38603 -0.38292 -0.37829 -0.37723 -0.36555 -0.35880 -0.35794 -0.35373 -0.34986 -0.34377 -0.34114 -0.34022 -0.32546 -0.32234 -0.32158 -0.31895 -0.31419 -0.30846 -0.30625 -0.30117 -0.29984 -0.29697 -0.29083 -0.28734 -0.28169 -0.28002 -0.27615 -0.26945 -0.25919 -0.25572 -0.24226 -0.23227 -0.21421 -0.20046 -0.15169 -0.07080 -0.04180 0.01754 0.04481 0.05888 0.07675 0.07932 0.08077 0.08561 0.09304 0.09497 0.10042 0.10577 0.11183 0.11337 0.11846 0.12111 0.12410 0.12884 0.13272 0.13661 0.13860 0.14024 0.14308 0.14722 0.15297 0.15899 0.16161 0.16467 0.16523 0.16772 0.17127 0.17164 0.17352 0.17701 0.17947 0.18200 0.18288 0.18814 0.19026 0.19271 0.19577 0.20205 0.20383 0.20646 0.21303 0.21499 0.22080 0.22482 0.22597 0.23025 0.23281 0.23713 0.23980 0.24944 0.25122 0.25500 0.26194 0.26502 0.26557 0.26968 0.27568 0.28098 0.28614 0.29146 0.29415 0.29754 0.30473 0.31240 0.31371 0.31773 0.31824 0.32342 0.33395 0.33514 0.33977 0.34286 0.34989 0.35631 0.35881 0.36442 0.36647 0.37035 0.37933 0.38039 0.38261 0.38553 0.39012 0.39317 0.40170 0.40534 0.41006 0.41084 0.42129 0.42408 0.43022 0.43648 0.44296 0.45445 0.46092 0.46272 0.46668 0.47162 0.47377 0.47685 0.49108 0.49576 0.50299 0.50590 0.51608 0.51968 0.53158 0.53724 0.54962 0.55959 0.56027 0.58879 0.59933 0.61751 0.62445 0.62998 0.64363 0.65613 0.68321 0.69563 0.71714 0.73125 0.74017 0.75288 0.79665 0.81084 0.82456 0.83590 0.85626 0.86034 0.86440 0.88248 0.89391 0.89611 0.90837 0.91920 0.92283 0.94195 0.94864 0.96069 0.96546 0.97275 0.97491 0.98765 0.99437 1.00470 1.01495 1.02046 1.02542 1.02899 1.03871 1.04731 1.06033 1.07455 1.07755 1.08365 1.08974 1.09066 1.11198 1.11458 1.12594 1.12778 1.13628 1.14729 1.15028 1.15501 1.16664 1.17183 1.17850 1.18967 1.20616 1.21125 1.22153 1.23077 1.23702 1.24186 1.29181 1.29721 1.32693 1.33290 1.35766 1.38027 1.41792 1.42748 1.43077 1.49210 1.50989 1.59569 1.68741 1.79471 1.81000 22.27874 22.47470 22.48049 22.48977 22.52247 22.56645 22.57018 22.57306 22.57733 22.60295 22.62292 22.63291 22.65699 22.65901 22.66493 22.66931 22.68373 22.69197 22.69389 22.72249 22.78052 31.57329 41.53324 41.55871 41.57906 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 O O O N 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 -0.303108 -0.263956 -0.257234 -0.162944 -0.028098 0.017952 -0.401324 -0.397275 -0.435131 -0.341498 -0.743465 -0.762730 -0.427907 -0.254609 0.194790 0.212587 -0.343366 -0.329971 -0.381123 -0.296200 0.357068 -0.343133 -0.337452 -0.374683 -0.685421 0.195435 0.179826 0.207198 0.187024 0.185618 0.201759 0.212479 0.196198 0.184933 0.231578 0.222176 0.217863 0.216454 0.237437 0.216453 0.208061 0.195491 0.212794 0.248832 0.224908 0.261464 0.271296 0.212226 0.212334 0.206143 0.206126 0.194089 0.194055 0.248408 0.254850 0.213015 0.218583 0.213125 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 O O O N C C C C C C C C C C C C C C C C C C C C C -0.303108 -0.263956 -0.257234 -0.162944 0.167337 0.197778 -0.007103 -0.009897 -0.026453 0.075013 -0.086972 -0.100779 -0.019622 0.219131 0.194790 0.212587 -0.081903 -0.058675 0.043438 0.116069 0.357068 0.045012 -0.089044 -0.119833 -0.040698 0.00000 -5.20888992e-01 -1.55274136e+00 8.94260968e-01 3.48239576e+02 2.81846188e+01 2.14642121e+02 1.32169413e+01 -1.68559824e+01 2.02065894e+02 -11.1845 -1.3533 -0.0017 -0.0008 0.0006 5.0970 11.9645 16.8789 20.6829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0458 15.7665 20.1794 33.1421 43.5910 46.5444 60.3433 71.2956 77.9185 85.8055 106.8534 132.0666 146.8358 150.7574 154.1049 181.0952 191.5355 197.2133 225.2536 232.5838 234.0949 239.3456 266.0459 279.4068 306.6979 325.7066 339.9406 359.7279 369.2059 378.9778 389.7611 406.0952 417.0536 425.1651 468.9405 484.8888 497.0067 503.3263 507.0276 528.0039 610.5997 622.3647 633.5871 669.4017 676.6972 744.4378 754.6782 766.8709 780.8685 811.0683 812.8945 816.2546 824.8112 828.8289 843.1770 855.9035 870.1634 881.5762 902.7503 904.8042 928.3413 941.8530 944.8573 962.8471 969.0267 969.7058 991.1829 991.8269 1000.0002 1014.3409 1029.8861 1041.2565 1058.2499 1062.2424 1074.6408 1084.8059 1089.5377 1095.1214 1115.1038 1118.1162 1124.5918 1139.1217 1146.0085 1153.3777 1162.3169 1170.2348 1196.5170 1208.7439 1214.3829 1215.3067 1229.2036 1247.6159 1255.5450 1270.2526 1276.0545 1281.6993 1283.7381 1287.9706 1297.5745 1298.2718 1313.8244 1326.0272 1340.7074 1345.6468 1348.1104 1349.1990 1353.1843 1358.6967 1369.2817 1371.9719 1372.9702 1381.6639 1386.2966 1388.0565 1394.3099 1427.5509 1448.0561 1454.3626 1455.5993 1464.9944 1467.8603 1469.5234 1471.3551 1473.0815 1474.5378 1478.2837 1481.3083 1481.9116 1487.9636 1490.1373 1494.8649 1497.8368 1570.6824 1613.5257 1619.7159 2839.4291 2884.0268 2950.0953 2967.4743 2971.0381 2975.2238 2977.3647 2977.7639 2981.2727 2981.8916 2990.8874 2996.3945 2996.7561 3008.0641 3012.2892 3013.9999 3027.3911 3036.8700 3043.6553 3048.1074 3061.2442 3068.8978 3073.9553 3075.9572 3077.9566 3081.7780 3082.7215 3083.9457 3092.7744 3152.3561 3155.6259 3172.2740 3177.4411 3.6015 4.2619 4.2309 4.2304 3.5159 4.0352 2.6274 2.2159 3.8932 4.4166 3.7696 3.3889 2.5179 2.4283 3.2793 3.8981 3.6721 1.0598 2.6976 1.4061 1.2730 2.2002 3.9086 2.0528 6.3343 2.4235 2.2185 3.5972 2.4189 3.0253 2.6201 2.8117 2.9866 2.8531 3.3176 3.2852 3.4022 2.3596 2.9483 2.9420 2.0805 7.0368 7.0296 2.6441 4.1222 1.0763 4.5401 4.0873 2.5164 1.2014 2.3895 3.2936 2.8334 1.2464 1.4830 1.6162 2.5630 2.2823 2.6611 1.8405 1.7301 1.1550 1.5676 6.8242 1.5272 1.4148 1.3539 1.9049 3.0070 1.6463 1.5823 3.4485 3.4121 2.1907 1.7762 2.1987 2.1877 2.2799 1.3707 2.1006 2.4655 1.9252 1.4509 2.1999 2.4529 1.2414 1.3636 1.2389 1.5956 1.3665 3.1395 2.4557 1.8192 1.2583 1.3033 1.2045 1.1812 1.0604 1.2890 1.3503 1.3602 1.2476 1.4396 1.4225 1.4603 1.3834 1.4478 1.5851 1.3589 1.3118 2.3599 1.3125 2.0790 1.2207 1.2553 4.3337 1.0906 1.0871 1.0822 1.0726 1.0864 1.0849 1.0702 1.0810 1.0604 1.0424 1.1298 1.0567 1.0659 1.1909 1.0634 1.9205 8.2081 10.1729 6.6183 1.0805 1.0721 1.0552 1.0590 1.0582 1.0604 1.0362 1.0644 1.0401 1.0387 1.0616 1.0593 1.0753 1.1040 1.1031 1.0593 1.0970 1.1030 1.0984 1.1032 1.1043 1.0989 1.0985 1.1015 1.0995 1.0993 1.1002 1.1066 1.0866 1.0882 1.0876 1.0966 1.0967 0.0001 0.0006 0.0010 0.0027 0.0039 0.0052 0.0056 0.0066 0.0139 0.0192 0.0254 0.0348 0.0320 0.0325 0.0459 0.0753 0.0794 0.0243 0.0806 0.0448 0.0411 0.0743 0.1630 0.0944 0.3511 0.1515 0.1510 0.2743 0.1943 0.2560 0.2345 0.2732 0.3061 0.3039 0.4298 0.4551 0.4951 0.3522 0.4466 0.4832 0.4570 1.6059 1.6626 0.6981 1.1122 0.3514 1.5235 1.4162 0.9040 0.4656 0.9303 1.2929 1.1357 0.5045 0.6212 0.6976 1.1434 1.0451 1.2778 0.8878 0.8785 0.6037 0.8246 3.7275 0.8449 0.7838 0.7837 1.1040 1.7717 0.9980 0.9888 2.2029 2.2514 1.4564 1.2086 1.5245 1.5301 1.6110 1.0042 1.5473 1.8372 1.4718 1.1227 1.7243 1.9525 1.0017 1.1502 1.0664 1.3864 1.1892 2.7949 2.2521 1.6896 1.1962 1.2504 1.1658 1.1469 1.0364 1.2787 1.3410 1.3833 1.2925 1.5246 1.5176 1.5637 1.4838 1.5620 1.7240 1.5012 1.4549 2.6210 1.4762 2.3540 1.3857 1.4379 5.2034 1.3474 1.3548 1.3510 1.3564 1.3791 1.3804 1.3650 1.3820 1.3584 1.3421 1.4607 1.3673 1.3905 1.5580 1.4001 2.5386 11.9308 15.6044 10.2300 5.1327 5.2538 5.4105 5.4944 5.5034 5.5304 5.4121 5.5606 5.4464 5.4418 5.5952 5.6036 5.6894 5.8855 5.8974 5.6694 5.9239 5.9933 5.9951 6.0392 6.0975 6.0977 6.1155 6.1404 6.1372 6.1511 6.1599 6.2007 6.1237 6.3715 6.3809 6.5021 6.5240 0.3847 0.0754 0.2785 0.2888 0.0777 0.0798 0.0561 0.1946 0.1153 0.0172 0.1465 0.1779 0.1325 0.9362 2.0986 6.5407 2.1351 0.0290 1.2996 3.2437 2.4592 5.2825 12.4679 2.5402 0.9617 3.8759 0.0994 0.5451 4.3315 2.7681 2.8328 6.5607 0.0666 0.2196 4.1076 1.8715 1.4588 2.7772 8.1332 1.6387 5.5044 15.8925 12.9664 14.0525 25.3386 10.8667 16.5288 13.5978 1.0299 2.9252 0.5808 2.9573 0.0524 6.3858 0.2310 52.4088 10.2025 10.6771 22.2973 17.8344 6.0652 0.3969 11.0328 111.2557 11.0875 1.5650 0.3735 6.7923 32.0291 7.5160 1.4799 35.1231 241.1337 86.8908 74.8443 9.9826 6.5039 22.8354 4.6612 25.7164 10.2816 4.5509 1.8890 32.9778 20.6088 241.1979 5.9994 26.7402 16.6751 0.2402 162.3944 409.7244 123.2625 3.5926 6.5622 1.7591 0.3596 0.0487 0.0464 0.6563 4.6869 13.4949 3.3611 2.7497 0.2625 5.2330 2.7695 10.1377 5.9324 13.7846 10.9518 37.8140 15.5657 9.9274 5.6431 24.9250 6.4845 12.2836 7.2638 2.1003 23.9992 4.6135 8.1099 2.5520 12.5978 13.2690 41.6529 11.3164 2.3592 30.7109 20.6480 47.7835 65.8119 121.9716 292.5827 77.8405 101.7461 25.9725 35.3901 21.9429 25.2065 39.1408 29.5243 48.7960 30.8840 16.7678 36.7175 65.7347 28.2529 0.4584 28.8350 54.6498 22.9309 28.6700 81.7572 15.9694 40.0558 37.7238 101.9013 48.3325 23.0913 71.0028 12.3011 35.1679 0.6554 9.8711 8.8387 5.5229 8 8 8 7 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 -0.01 0.00 0.02 0.03 -0.08 -0.07 0.02 -0.05 -0.04 0.01 0.01 0.03 0.01 -0.07 0.06 -0.02 0.10 -0.05 0.04 0.00 0.10 0.01 0.17 -0.02 0.01 0.09 0.01 -0.01 0.00 0.02 -0.06 -0.16 -0.02 -0.02 0.19 -0.09 -0.01 -0.01 0.03 -0.01 0.00 0.03 0.01 -0.04 -0.03 0.01 -0.04 -0.03 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