Gaussian 09 GINC-KIMIK2077 CBGUSER 000030843 EM64L-G09RevD.01 1-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 336.25829999999974 0 1 AuxInfo=1/0/N:27,22,25,26,20,21,23,24,17,18,14,7,8,9,10,11,15,19,12,5,16,13,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,21.3,22.3,26.1,27.1/rA:53O1O1NNCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s3s7;s3s8;s6;s1s4s6;s9;s3;s2s4s14;s12;s12;s15;s17;s18;s20s21;s19;s19;s23;s24;s25s26;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s4;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2160.inp" -scrdir="/scratch/" chk=000030843.chk nprocshared=4 mem=3GB #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 000030843 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 13 16 10 11 15 13 16 43 6 7 8 28 9 12 13 10 29 30 11 31 32 14 33 34 35 36 37 38 17 18 16 39 40 19 41 42 20 44 21 45 23 24 22 46 22 47 48 25 49 26 50 27 51 27 52 53 1.2326 1.2308 1.4689 1.469 1.4628 1.3944 1.3898 1.0165 1.5262 1.5324 1.5324 1.1006 1.5455 1.539 1.5375 1.5301 1.094 1.0931 1.5301 1.0936 1.0938 1.5209 1.0916 1.0944 1.093 1.0979 1.0982 1.0971 1.3908 1.3907 1.5069 1.0936 1.0965 1.5055 1.0985 1.0992 1.3948 1.0844 1.3949 1.0832 1.3878 1.3877 1.3949 1.0861 1.3948 1.0861 1.0861 1.3948 1.0864 1.3949 1.0864 1.3948 1.0861 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 13 13 16 6 6 6 7 7 8 5 5 5 9 9 12 5 5 5 10 10 29 5 5 5 11 11 31 6 6 6 14 14 33 3 3 3 7 7 35 3 3 3 8 8 37 6 6 17 1 1 4 9 9 9 16 16 39 3 3 3 19 19 41 2 2 4 12 12 20 12 12 21 15 15 23 17 17 22 18 18 22 20 20 21 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 15 15 16 43 43 7 8 28 8 28 28 9 12 13 12 13 13 10 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 17 18 18 4 6 6 16 39 40 39 40 40 19 41 42 41 42 42 4 14 14 20 44 44 21 45 45 23 24 24 22 46 46 22 47 47 21 48 48 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 111.1632 110.4765 110.4843 128.978 115.4782 115.5406 111.0715 111.073 109.9848 109.7426 107.5763 107.2571 108.419 108.5511 107.1783 112.1507 107.5665 112.7793 111.3379 112.5409 112.6987 107.6843 105.2941 106.8586 111.3243 112.8076 111.6264 106.9141 106.0244 107.7805 111.3974 115.4716 111.5432 108.2079 103.9975 105.4371 111.1439 111.9284 111.3473 104.3336 109.6491 108.1695 111.1326 110.8333 109.8045 109.6057 108.161 107.1861 119.7078 119.7035 120.5888 121.5545 122.4266 115.9577 111.4772 112.7296 109.1113 108.1393 107.8377 107.3507 111.8781 109.8708 111.3752 108.3457 109.5622 105.5742 122.9013 121.3893 115.6693 119.7087 122.4863 117.7977 119.7025 123.5711 116.7187 119.4909 119.4915 121.0176 119.9998 120.0322 119.9677 120.0024 120.042 119.9551 119.9979 120.0053 119.9967 119.4945 121.1239 119.3814 119.4915 121.4074 119.0934 119.9963 120.0034 120.0004 119.9965 120.0087 119.9944 120.0036 120.0005 119.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 15 15 15 10 10 10 15 15 15 10 10 10 11 11 11 16 16 43 43 13 13 43 43 7 7 7 8 8 8 28 28 28 6 6 6 8 8 8 28 28 28 6 6 6 7 7 7 28 28 28 5 5 5 12 12 12 13 13 13 5 5 9 9 13 13 5 5 9 9 12 12 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 18 18 6 6 17 17 9 9 39 39 40 40 3 3 41 41 42 42 12 12 44 44 12 12 45 45 15 15 24 24 15 15 23 23 17 17 46 46 18 18 47 47 19 19 49 49 19 19 50 50 23 23 51 51 24 24 52 52 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 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 9 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 16 16 16 16 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 7 35 36 7 35 36 8 37 38 8 37 38 19 41 42 19 41 42 1 6 1 6 2 14 2 14 9 12 13 9 12 13 9 12 13 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 14 33 34 14 33 34 14 33 34 17 18 17 18 17 18 1 4 1 4 1 4 3 35 36 3 35 36 3 35 36 3 37 38 3 37 38 3 37 38 16 39 40 16 39 40 16 39 40 20 44 20 44 21 45 21 45 2 4 2 4 2 4 23 24 23 24 23 24 22 46 22 46 22 47 22 47 25 49 25 49 26 50 26 50 21 48 21 48 20 48 20 48 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 53 -59.1348 -175.3557 63.4293 177.8315 61.6106 -59.6044 59.1585 -62.9813 178.786 -177.8122 60.0479 -58.1848 -59.9987 179.6183 63.0011 176.5735 56.1905 -60.4268 178.6862 -4.0927 -0.6305 176.5907 177.1542 -0.5686 -3.5295 178.7477 59.1516 -178.7793 -56.6918 -63.2881 58.781 -179.1315 178.1294 -59.8015 62.2861 -175.9214 63.065 -57.8636 -52.7144 -173.7279 65.3435 63.6645 -57.3491 -178.2777 175.9421 55.7454 -65.7935 52.7359 -67.4608 171.0003 -63.844 175.9593 54.4204 -174.7205 61.3348 -58.9994 65.4369 -58.5078 -178.842 -59.1293 176.926 56.5918 88.6134 -91.3866 -151.6211 28.379 -29.9945 150.0055 -33.4633 149.3421 -149.8712 32.9343 85.9426 -91.252 56.2791 177.0823 -67.2608 -179.9054 -59.1022 56.5547 -66.1545 54.6487 170.3057 -56.3235 66.5262 -176.9257 67.2944 -169.8559 -53.3078 -177.9077 -55.058 61.4901 56.3541 -65.4861 175.3476 -175.6839 62.4759 -56.6904 -63.9199 174.2399 55.0736 -179.9999 -1.0073 0.0 178.9927 179.9997 1.0468 -0.0002 -178.9532 156.8051 -25.4345 -78.7352 99.0251 37.0555 -145.1842 -90.0006 89.9975 31.2679 -148.7341 145.9776 -34.0243 -0.0036 179.763 -179.0431 0.7235 0.004 -179.7532 179.0274 -0.7299 179.9961 0.1367 -0.0019 -179.8613 179.9999 1.0194 -0.0021 -178.9826 0.0074 179.8932 -179.7594 0.1265 -0.0076 -179.8934 179.7498 -0.136 0.0047 -179.9731 179.8665 -0.1113 0.0034 -179.7774 179.0076 -0.7732 -0.0034 179.955 179.9744 -0.0672 -0.0006 -179.9591 179.7802 -0.1783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 19211 LenP2D= 59386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.41D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00421 0.00564 0.00586 0.00682 0.00730 0.00886 0.00959 0.01019 0.01319 0.01491 0.01628 0.01770 0.01802 0.02135 0.02150 0.02155 0.02156 0.02157 0.02157 0.02158 0.02160 0.02167 0.02173 0.02175 0.02193 0.02197 0.02206 0.02250 0.02268 0.02271 0.02530 0.02819 0.03045 0.03845 0.03891 0.04326 0.04392 0.04475 0.04713 0.04911 0.04957 0.04968 0.05072 0.05256 0.05734 0.05773 0.05939 0.06208 0.06573 0.06681 0.07438 0.07909 0.07944 0.08393 0.08690 0.08849 0.09014 0.09125 0.09418 0.09421 0.09585 0.09984 0.11879 0.12264 0.13433 0.13677 0.14515 0.15225 0.15754 0.15938 0.15991 0.15999 0.16000 0.16000 0.16000 0.16008 0.16017 0.16072 0.16639 0.16747 0.17687 0.18801 0.20332 0.20403 0.21978 0.21994 0.22004 0.22006 0.22800 0.23057 0.23363 0.23546 0.24081 0.24849 0.25400 0.27238 0.27898 0.28160 0.28344 0.28490 0.28644 0.29368 0.30224 0.31130 0.31782 0.32764 0.33071 0.33626 0.33791 0.33824 0.33892 0.33948 0.34048 0.34075 0.34314 0.34323 0.34384 0.34426 0.34488 0.34545 0.34607 0.34660 0.34973 0.35224 0.35243 0.35256 0.35261 0.35264 0.35266 0.35268 0.35341 0.35526 0.35698 0.36487 0.37357 0.42241 0.42405 0.42599 0.42937 0.43193 0.43765 0.44894 0.46116 0.46477 0.46486 0.46578 0.46996 0.47033 0.47354 0.48436 0.87424 0.90419 RFO step: Lambda=-8.83656417D-08. 1 2 0.00042542 0.00000012 0.00000008 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 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 2.38501 2.37769 2.80314 2.80061 2.80149 2.66663 2.67246 1.94347 2.99297 2.93111 2.92536 2.09687 2.93874 2.94656 2.92778 2.91426 2.08886 2.09164 2.91501 2.09305 2.08863 2.91465 2.08445 2.08796 2.08694 2.12052 2.12207 2.09116 2.68552 2.68240 2.86997 2.09216 2.08484 2.88467 2.09614 2.11763 2.66740 2.07043 2.67048 2.06953 2.68012 2.67626 2.67115 2.07067 2.66877 2.07093 2.07023 2.66798 2.07089 2.67317 2.07421 2.67504 2.07174 2.67120 2.07131 2.07106 1.94030 1.96268 1.96360 2.24986 2.01183 2.02130 1.99364 1.97347 1.83982 1.89940 1.86601 1.88462 1.95243 1.89266 1.88435 1.97069 1.89287 1.86710 1.92537 1.93086 1.93379 1.89893 1.88147 1.89220 1.92912 1.92438 1.93325 1.88772 1.90379 1.88438 1.97493 1.92607 1.89485 1.91513 1.89702 1.85138 1.93609 1.89286 1.93574 1.91907 1.90557 1.87346 1.93845 1.94385 1.89290 1.89851 1.91672 1.87222 2.09168 2.13002 2.05942 2.07177 2.16457 2.04668 1.96071 1.93707 1.94960 1.87283 1.87430 1.86457 1.97297 1.86676 1.95572 1.90259 1.90433 1.85690 2.09612 2.17760 2.00945 2.11191 2.08714 2.08414 2.11308 2.10395 2.06605 2.10111 2.10740 2.07411 2.10184 2.08588 2.09546 2.10056 2.08640 2.09622 2.07951 2.10228 2.10140 2.10492 2.06509 2.11306 2.10689 2.08633 2.08996 2.09849 2.09230 2.09239 2.09596 2.09209 2.09511 2.08598 2.09906 2.09814 -1.03272 3.14122 1.08808 3.03090 0.92165 -1.13149 1.02732 -1.09167 3.13515 -3.03679 1.12740 -0.92897 -1.20497 2.98408 0.95561 2.87112 0.77699 -1.25149 -3.13377 -0.01088 -0.01434 3.10856 3.11750 -0.01839 -0.00184 -3.13772 1.03543 -3.06310 -1.04594 -1.14959 1.03507 3.05223 3.07861 -1.01991 0.99725 3.08619 0.98419 -1.11490 -0.97336 -3.07536 1.10874 1.05814 -1.04386 3.14024 -3.07917 1.11774 -0.96701 0.96896 -1.11732 3.08112 -1.05058 -3.13686 1.06158 -3.01855 1.11115 -0.91102 1.12379 -1.02970 -3.05186 -0.94222 -3.09570 1.16532 1.27917 -1.79200 -2.83015 0.38186 -0.74917 2.46283 -0.56232 2.59907 -2.68107 0.48031 1.47154 -1.65026 1.01160 3.10529 -1.12681 3.13266 -1.05684 0.99425 -1.10198 0.99171 3.04279 -1.00291 1.14244 -3.09664 1.10534 -3.03250 -0.98839 -3.13249 -0.98714 1.05698 0.94732 -1.14948 3.05486 3.10682 1.01002 -1.06882 -1.15899 3.02740 0.94856 -3.08453 0.05898 -0.01053 3.13298 3.08218 -0.04323 0.00976 -3.11565 2.70555 -0.44205 -1.44399 1.69159 0.55518 -2.59242 -0.70359 2.47473 1.36989 -1.73497 -2.89216 0.28617 0.00394 -3.13686 -3.13957 0.00282 -0.00238 -3.14099 3.12337 -0.01524 -3.10039 0.05793 0.00516 -3.11971 3.09749 -0.04813 -0.00793 3.12964 0.00369 -3.13966 -3.13870 0.00114 -0.00446 3.13889 3.13413 -0.00571 0.00088 -3.14037 3.12529 -0.01596 0.00465 3.13944 -3.13291 0.00188 -0.00425 -3.14083 3.13700 0.00042 0.00150 3.13809 -3.13327 0.00332 -0.00005 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00005 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00000 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-0.00001 -0.00008 0.00000 0.00007 0.00000 0.00000 0.00000 0.00007 0.00013 -0.00001 0.00006 -0.00005 -0.00006 0.00006 0.00005 -0.00007 -0.00007 0.00010 -0.00006 -0.00005 0.00007 -0.00021 0.00006 0.00020 -0.00009 -0.00005 0.00001 0.00007 0.00004 0.00003 0.00002 0.00000 -0.00004 0.00002 0.00005 -0.00004 0.00010 -0.00007 -0.00001 -0.00001 -0.00005 0.00004 -0.00005 0.00000 0.00010 -0.00002 0.00002 -0.00004 0.00006 -0.00001 -0.00005 -0.00004 0.00006 -0.00002 0.00014 -0.00018 0.00003 -0.00012 0.00008 0.00004 0.00007 0.00004 0.00003 -0.00003 -0.00004 -0.00007 0.00002 -0.00006 0.00014 0.00005 -0.00007 -0.00009 -0.00003 -0.00002 0.00004 -0.00003 0.00006 -0.00004 0.00000 -0.00008 0.00008 0.00006 -0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00015 -0.00017 0.00003 -0.00010 0.00008 0.00001 -0.00008 0.00007 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00007 -0.00001 -0.00001 -0.00030 -0.00024 -0.00024 -0.00017 -0.00015 -0.00009 0.00003 0.00004 0.00011 -0.00006 -0.00009 -0.00003 -0.00023 -0.00025 -0.00019 -0.00012 0.00000 -0.00020 -0.00008 -0.00063 0.00011 -0.00055 0.00019 0.00033 0.00000 0.00025 0.00043 0.00010 0.00035 0.00025 -0.00008 0.00017 -0.00025 -0.00024 -0.00026 -0.00028 -0.00027 -0.00028 -0.00024 -0.00023 -0.00024 -0.00004 -0.00008 0.00000 0.00005 0.00001 0.00009 0.00011 0.00008 0.00016 0.00026 0.00026 0.00025 0.00051 0.00052 0.00051 0.00035 0.00035 0.00034 0.00009 0.00025 -0.00016 -0.00001 -0.00008 0.00008 -0.00008 -0.00021 -0.00009 -0.00022 0.00000 -0.00013 0.00031 0.00026 0.00021 0.00024 0.00019 0.00013 0.00033 0.00027 0.00022 0.00016 0.00017 0.00015 0.00019 0.00019 0.00018 0.00018 0.00018 0.00016 -0.00023 -0.00027 -0.00022 -0.00027 -0.00030 -0.00026 -0.00025 -0.00028 -0.00024 0.00006 0.00008 -0.00010 -0.00008 -0.00011 0.00004 0.00003 0.00019 0.00079 0.00001 0.00086 0.00008 0.00074 -0.00003 0.00049 0.00051 0.00046 0.00048 0.00035 0.00037 0.00010 0.00004 0.00008 0.00002 0.00003 0.00002 -0.00012 -0.00014 -0.00007 0.00000 -0.00009 -0.00002 0.00007 0.00003 0.00009 0.00004 -0.00004 -0.00005 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00006 0.00006 -0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00004 -0.00002 0.00005 -0.00002 0.00005 0.00001 -0.00005 -0.00003 -0.00009 2.38496 2.37769 2.80309 2.80059 2.80146 2.66662 2.67243 1.94348 2.99292 2.93110 2.92533 2.09685 2.93874 2.94646 2.92792 2.91422 2.08886 2.09168 2.91500 2.09306 2.08865 2.91464 2.08449 2.08795 2.08693 2.12054 2.12207 2.09117 2.68549 2.68241 2.86998 2.09214 2.08486 2.88473 2.09615 2.11763 2.66743 2.07042 2.67042 2.06954 2.67998 2.67637 2.67113 2.07067 2.66879 2.07093 2.07022 2.66806 2.07087 2.67308 2.07420 2.67496 2.07174 2.67126 2.07131 2.07106 1.94030 1.96275 1.96373 2.24985 2.01189 2.02125 1.99358 1.97352 1.83987 1.89933 1.86595 1.88471 1.95237 1.89261 1.88442 1.97049 1.89293 1.86730 1.92527 1.93081 1.93380 1.89899 1.88150 1.89222 1.92914 1.92438 1.93321 1.88774 1.90384 1.88434 1.97503 1.92599 1.89484 1.91511 1.89697 1.85142 1.93605 1.89285 1.93584 1.91904 1.90559 1.87342 1.93851 1.94384 1.89285 1.89846 1.91678 1.87220 2.09182 2.12984 2.05945 2.07166 2.16464 2.04672 1.96078 1.93710 1.94962 1.87280 1.87426 1.86450 1.97299 1.86670 1.95586 1.90263 1.90426 1.85681 2.09609 2.17759 2.00949 2.11188 2.08721 2.08410 2.11308 2.10387 2.06613 2.10117 2.10737 2.07407 2.10184 2.08586 2.09548 2.10055 2.08644 2.09620 2.07952 2.10230 2.10137 2.10493 2.06524 2.11289 2.10692 2.08623 2.09003 2.09850 2.09222 2.09246 2.09595 2.09216 2.09506 2.08597 2.09912 2.09809 -1.03279 3.14121 1.08807 3.03060 0.92141 -1.13173 1.02715 -1.09182 3.13506 -3.03677 1.12744 -0.92886 -1.20504 2.98399 0.95558 2.87089 0.77673 -1.25168 -3.13390 -0.01088 -0.01454 3.10848 3.11687 -0.01828 -0.00238 -3.13754 1.03576 -3.06310 -1.04569 -1.14916 1.03517 3.05258 3.07887 -1.02000 0.99742 3.08594 0.98395 -1.11516 -0.97364 -3.07563 1.10845 1.05791 -1.04408 3.14000 -3.07922 1.11766 -0.96701 0.96901 -1.11730 3.08121 -1.05047 -3.13678 1.06173 -3.01830 1.11141 -0.91077 1.12430 -1.02918 -3.05136 -0.94187 -3.09535 1.16566 1.27926 -1.79176 -2.83032 0.38185 -0.74925 2.46291 -0.56240 2.59885 -2.68116 0.48009 1.47155 -1.65039 1.01191 3.10555 -1.12660 3.13289 -1.05665 0.99438 -1.10166 0.99198 3.04302 -1.00275 1.14260 -3.09649 1.10553 -3.03231 -0.98821 -3.13231 -0.98696 1.05714 0.94709 -1.14975 3.05464 3.10655 1.00972 -1.06908 -1.15924 3.02711 0.94832 -3.08447 0.05906 -0.01063 3.13290 3.08207 -0.04319 0.00980 -3.11546 2.70634 -0.44204 -1.44313 1.69167 0.55592 -2.59246 -0.70310 2.47525 1.37035 -1.73448 -2.89181 0.28654 0.00404 -3.13682 -3.13948 0.00283 -0.00235 -3.14098 3.12325 -0.01537 -3.10046 0.05793 0.00507 -3.11972 3.09756 -0.04810 -0.00784 3.12968 0.00365 -3.13970 -3.13867 0.00116 -0.00449 3.13887 3.13412 -0.00571 0.00095 -3.14031 3.12527 -0.01598 0.00460 3.13943 -3.13292 0.00192 -0.00427 -3.14079 3.13699 0.00046 0.00152 3.13804 -3.13330 0.00322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000012 0.001966 0.000425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.238666e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 13 16 10 11 15 13 16 43 6 7 8 28 9 12 13 10 29 30 11 31 32 14 33 34 35 36 37 38 17 18 16 39 40 19 41 42 20 44 21 45 23 24 22 46 22 47 48 25 49 26 50 27 51 27 52 53 1.2621 1.2582 1.4834 1.482 1.4825 1.4111 1.4142 1.0284 1.5838 1.5511 1.548 1.1096 1.5551 1.5593 1.5493 1.5422 1.1054 1.1069 1.5426 1.1076 1.1053 1.5424 1.103 1.1049 1.1044 1.1221 1.123 1.1066 1.4211 1.4195 1.5187 1.1071 1.1032 1.5265 1.1092 1.1206 1.4115 1.0956 1.4132 1.0951 1.4183 1.4162 1.4135 1.0958 1.4123 1.0959 1.0955 1.4118 1.0959 1.4146 1.0976 1.4156 1.0963 1.4135 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 11 13 13 16 6 6 6 7 7 8 5 5 5 9 9 12 5 5 5 10 10 29 5 5 5 11 11 31 6 6 6 14 14 33 3 3 3 7 7 35 3 3 3 8 8 37 6 6 17 1 1 4 9 9 9 16 16 39 3 3 3 19 19 41 2 2 4 12 12 20 12 12 21 15 15 23 17 17 22 18 18 22 20 20 21 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 3 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 15 15 16 43 43 7 8 28 8 28 28 9 12 13 12 13 13 10 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 17 18 18 4 6 6 16 39 40 39 40 40 19 41 42 41 42 42 4 14 14 20 44 44 21 45 45 23 24 24 22 46 46 22 47 47 21 48 48 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 111.171 112.4534 112.506 128.9076 115.2697 115.8118 114.2272 113.0713 105.4138 108.8275 106.9146 107.9807 111.8659 108.4413 107.9654 112.9125 108.4532 106.9767 110.3154 110.63 110.7978 108.8004 107.8001 108.4149 110.5303 110.2588 110.7671 108.1586 109.0793 107.9672 113.1553 110.3554 108.5671 109.7287 108.6911 106.0762 110.9301 108.4527 110.91 109.9545 109.1811 107.3412 111.0649 111.3745 108.4554 108.7764 109.8199 107.2703 119.8443 122.0411 117.9963 118.7039 124.0205 117.2662 112.3405 110.9858 111.7036 107.3052 107.3896 106.8318 113.043 106.9575 112.0545 109.0103 109.1098 106.3923 120.0988 124.7676 115.1328 121.0032 119.5845 119.4121 121.0706 120.5472 118.3759 120.3846 120.7452 118.8375 120.4268 119.5122 120.061 120.3531 119.5422 120.1045 119.147 120.4516 120.4014 120.6028 118.3207 121.0694 120.7159 119.538 119.7457 120.2348 119.8799 119.8853 120.0897 119.8681 120.0411 119.5178 120.2672 120.2144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 15 15 15 10 10 10 15 15 15 10 10 10 11 11 11 16 16 43 43 13 13 43 43 7 7 7 8 8 8 28 28 28 6 6 6 8 8 8 28 28 28 6 6 6 7 7 7 28 28 28 5 5 5 12 12 12 13 13 13 5 5 9 9 13 13 5 5 9 9 12 12 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 6 6 18 18 6 6 17 17 9 9 39 39 40 40 3 3 41 41 42 42 12 12 44 44 12 12 45 45 15 15 24 24 15 15 23 23 17 17 46 46 18 18 47 47 19 19 49 49 19 19 50 50 23 23 51 51 24 24 52 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 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 9 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 16 16 16 16 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 7 35 36 7 35 36 8 37 38 8 37 38 19 41 42 19 41 42 1 6 1 6 2 14 2 14 9 12 13 9 12 13 9 12 13 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 14 33 34 14 33 34 14 33 34 17 18 17 18 17 18 1 4 1 4 1 4 3 35 36 3 35 36 3 35 36 3 37 38 3 37 38 3 37 38 16 39 40 16 39 40 16 39 40 20 44 20 44 21 45 21 45 2 4 2 4 2 4 23 24 23 24 23 24 22 46 22 46 22 47 22 47 25 49 25 49 26 50 26 50 21 48 21 48 20 48 20 48 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 -59.1703 179.9787 62.3425 173.6577 52.8067 -64.8294 58.8613 -62.5481 179.6309 -173.9955 64.5951 -53.2259 -69.0399 170.9752 54.7521 164.503 44.5181 -71.705 -179.5519 -0.6234 -0.8214 178.1072 178.6196 -1.0536 -0.1052 -179.7784 59.3257 -175.5025 -59.9277 -65.8667 59.3051 174.8798 176.3915 -58.4366 57.1381 176.8255 56.3897 -63.8792 -55.7695 -176.2052 63.5259 60.6272 -59.8085 179.9225 -176.4235 64.0418 -55.4055 55.5172 -64.0174 176.5352 -60.1941 -179.7287 60.8239 -172.9504 63.6641 -52.1976 64.3882 -58.9973 -174.8589 -53.9852 -177.3707 66.7677 73.2912 -102.6742 -162.1559 21.8787 -42.9246 141.11 -32.2183 148.9156 -153.614 27.5199 84.3131 -94.553 57.9603 177.9199 -64.5614 179.4881 -60.5524 56.9663 -63.139 56.8205 174.3392 -57.4627 65.4568 -177.4241 63.3311 -173.7495 -56.6304 -179.4783 -56.5589 60.5602 54.2775 -65.8604 175.0308 178.0077 57.8698 -61.239 -66.4051 173.4571 54.3483 -176.7306 3.3794 -0.6035 179.5064 176.5961 -2.477 0.5593 -178.5138 155.0166 -25.3277 -82.7347 96.9211 31.8094 -148.5348 -40.313 141.7919 78.4889 -99.4062 -165.7086 16.3963 0.2258 -179.7288 -179.8839 0.1615 -0.1366 -179.9657 178.9561 -0.873 -177.6391 3.3191 0.2958 -178.746 177.473 -2.7576 -0.4542 179.3152 0.2115 -179.8891 -179.8342 0.0652 -0.2556 179.8449 179.5725 -0.3269 0.0507 -179.9297 179.0659 -0.9145 0.2663 179.8765 -179.5026 0.1076 -0.2433 -179.9565 179.7371 0.0239 0.0861 179.7995 -179.5234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 -0.7549 3.0168 -1.0918 3.2959 -163.3444 -166.0863 -154.8058 20.0205 1.4279 -5.4385 -1.9322 -4.6742 6.6063 20.0205 1.4279 -5.4385 -11.9155 52.1299 -20.0693 -43.4559 47.4563 19.7165 -4.0114 7.8553 22.8176 -16.6397 -13356.8748 -3094.2648 -1216.5548 841.3299 289.6841 291.7532 -149.9011 6.1162 19.4331 -2794.6150 -2217.4969 -653.0354 -131.8642 109.0926 41.5188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:27,22,25,26,20,21,23,24,17,18,14,7,8,9,10,11,15,19,12,5,16,13,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,21.3,22.3,26.1,27.1/rA:53O1O1NNCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s3s7;s3s8;s6;s1s4s6;s9;s3;s2s4s14;s12;s12;s15;s17;s18;s20s21;s19;s19;s23;s24;s25s26;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s4;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3441254 0.0888169 0.0790224 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= 303 303 304 304 305 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 18961 LenP2D= 58364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.84D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 302 302 302 303 303 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1149.93225781255 -1149.87682104246 0.055436770091 -1150.29581694452 -0.418995902064 -1150.28671768331 0.009099261218 -1150.40222505871 -0.115507375408 -1150.46156428554 -0.059339226822 -1150.46291903150 -0.001354745963 -1150.46323676376 -0.000317732260 -1150.46325805719 -0.000021293434 -1150.46335829796 -0.000100240767 -1150.46336033523 -0.000002037274 -1150.46335500059 0.000005334646 -1150.46336649679 -0.000011496203 -1150.46336682513 -0.000000328337 -1150.46336683583 -0.000000010699 -1150.46336683601 -0.000000000180 -1150.46336683617 -0.000000000163 -1150.46336683611 0.000000000056 -1150.46336684 18 1.146428967122e+03 -7.562082449348e+03 2.823050568669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 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. -2.96985285e-01 1.18690988e+00 -4.29561343e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006853344 -0.003296399 0.038539261 0.020002929 -0.038380548 0.001235451 -0.000934387 -0.003628254 -0.004738715 -0.001940783 -0.008106494 0.011501231 -0.013880796 0.004375355 -0.002131449 -0.003818356 -0.003596086 -0.012402908 -0.011632355 0.005891098 0.002358881 -0.010364451 0.011070857 0.003564489 0.010689448 -0.010489382 -0.005305471 0.012338943 -0.011780185 -0.006150238 0.003443181 -0.006305696 -0.007179898 -0.014163718 -0.031322325 0.001690458 0.015334159 0.015892413 -0.031320858 -0.003494438 -0.000408620 -0.003686387 -0.010295446 0.003165108 -0.007426063 -0.005421889 0.028388256 -0.016445547 0.006147369 0.004296184 0.012425114 0.006674469 0.009781291 -0.012078194 0.017885572 0.021490363 0.001445963 0.005323034 0.004170915 0.007766146 0.002319791 0.005718152 -0.006892308 0.010811850 0.009920451 -0.000113446 -0.005388363 -0.002327167 -0.012624513 -0.007903132 -0.005881490 0.012998121 -0.005516548 -0.002824203 -0.011518797 -0.003783563 -0.006369257 0.010760922 -0.009886627 -0.009390932 -0.000316178 0.002831634 0.000101773 0.005319064 0.003458454 -0.002614685 0.005766248 0.001612492 -0.001353049 -0.007641182 0.000528570 -0.004618948 -0.005420081 0.007649339 0.002615508 0.000062999 -0.001718536 0.008011894 0.000262351 -0.008309462 0.000739325 0.004015807 -0.010342756 0.002029222 -0.000920421 -0.000925954 0.006414879 0.013742003 0.001191694 0.007574417 0.013525284 -0.004635289 0.003657251 -0.003899526 0.006471106 0.004891384 -0.000998780 0.003512479 -0.004337807 -0.003706945 0.003263580 0.003559727 -0.005600297 0.000628580 0.005326780 0.013821145 0.002210373 -0.007267273 0.007798443 -0.004557931 -0.006289510 0.004012755 -0.005415090 -0.005560733 -0.003685694 0.003329498 0.001204852 0.005453801 0.001291484 0.003072155 -0.005699964 0.005128975 0.004448069 -0.000145501 0.003791596 0.004205068 -0.003978280 0.004109445 0.003305588 0.004354575 -0.003534175 -0.001379789 -0.005764336 -0.002123181 -0.003372421 0.005570320 -0.005139472 -0.004417082 -0.000198856 0.038539261 0.009338139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.49590105692 -1150.49593226577 -0.000031208854 -1150.49593210880 0.000000156977 -1150.49593235790 -0.000000249101 -1150.49593239914 -0.000000041241 -1150.49593240430 -0.000000005159 -1150.49593240480 -0.000000000507 -1150.49593240480 0.000000000001 -1150.49593240481 -0.000000000005 -1150.49593240 9 1.144629338730e+03 -7.461625035046e+03 2.773905244792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.103675 0.110655 0.113366 0.115288 0.119731 0.120220 0.125717 0.127502 0.133448 0.134914 0.141977 0.144377 0.148257 0.150153 0.153389 0.154674 0.161328 0.163283 0.164737 0.168036 0.174896 0.178031 0.181411 0.187375 0.190136 0.198001 0.202730 0.203672 0.207696 0.210010 0.215196 0.217449 0.224743 0.228127 0.234876 0.243316 0.245670 0.249398 0.256572 0.263957 0.265384 0.271824 0.275050 0.283438 0.286153 0.291293 0.292183 0.295348 0.301336 0.310720 0.312179 0.315288 0.324641 0.331733 0.334060 0.337822 0.339798 0.345313 0.346342 0.351643 0.353553 0.357666 0.362501 0.364066 0.368365 0.371147 0.373133 0.380337 0.387058 0.391345 0.396518 0.399450 0.403979 0.407996 0.412902 0.415394 0.419974 0.423001 0.435147 0.439028 0.441829 0.448379 0.450355 0.457391 0.465911 0.470571 0.483287 0.486079 0.490211 0.495942 0.502013 0.510842 0.521022 0.524635 0.530585 0.536702 0.538371 0.542305 0.552138 0.566740 0.583975 0.591973 0.601998 0.607445 0.610224 0.626161 0.633787 0.636246 0.640314 0.648939 0.668280 0.679497 0.695407 0.704971 0.711811 0.720459 0.728694 0.732728 0.754475 0.761566 0.767714 0.798734 0.806139 0.810353 0.828399 0.834942 0.843712 0.858124 0.868144 0.885625 0.891958 0.899716 0.905157 0.912145 0.918053 0.926087 0.931708 0.937530 0.955811 0.964605 0.972587 0.976403 0.986080 1.004038 1.008310 1.014666 1.030805 1.042939 1.047266 1.070842 1.072251 1.074431 1.104716 1.114742 1.125512 1.143603 1.146225 1.155568 1.160753 1.172059 1.188727 1.190559 1.202256 1.215390 1.243965 1.259958 1.284223 1.289844 1.311299 1.320186 1.325741 1.343737 1.386077 1.399546 1.444256 1.476513 1.495754 1.510477 1.538339 1.560825 1.605052 1.669064 1.771822 22.317956 22.342425 22.397920 22.487515 22.521743 22.540302 22.553374 22.560218 22.567244 22.590046 22.604026 22.618112 22.637154 22.659827 22.667986 22.676267 22.683630 22.689588 22.710696 22.719907 22.729305 22.778318 22.781269 31.471289 31.552060 41.534727 41.573924 29.116491 29.117140 22.043001 22.048833 15.955894 15.957855 15.957067 15.954591 15.955052 15.957179 15.956252 15.957906 15.954461 15.955026 15.955777 15.955658 15.957645 15.957839 15.953884 15.955236 15.955959 15.955837 15.956333 15.955027 15.954499 15.956042 15.956183 2.406373 2.617175 2.257338 1.683847 1.451882 1.479106 1.456392 1.446221 1.563299 1.530336 1.601305 1.512043 1.605941 1.692021 1.637946 1.432897 1.761480 1.381681 1.493917 1.465886 1.480324 1.436319 1.446445 1.343710 1.160508 1.164032 1.026027 1.423462 1.116161 1.215511 1.320746 1.335210 1.218185 1.270666 1.356253 1.883587 1.227476 1.252681 1.328742 1.330811 1.483691 1.434018 1.428138 1.375381 1.436998 1.302097 1.269523 1.461076 1.327083 1.418692 1.197557 1.251543 1.538594 1.358664 1.110480 1.342386 1.214179 1.431530 1.373302 1.237939 1.494411 1.437069 2.179605 2.001714 1.172788 1.625983 1.128244 2.294259 1.204570 1.656542 2.169076 1.499357 1.389175 1.368257 1.397576 2.118912 1.307711 1.334107 1.380269 1.247553 1.398567 1.341234 1.251045 1.243688 1.265977 1.286983 1.360617 1.456628 1.270973 1.174563 1.267622 1.179440 1.163689 1.164588 1.261294 1.373003 1.451903 1.391074 1.447974 1.291695 1.356981 1.601025 1.392106 1.566292 1.508143 1.382945 1.292532 1.579861 1.453710 1.330052 1.334524 1.372080 1.436857 1.426135 1.527172 1.250679 1.213402 1.281753 1.546038 1.445153 1.342616 1.408224 1.380631 1.410605 1.612105 1.538015 1.436294 1.443902 1.412051 1.439053 1.389869 1.559311 1.544571 1.851016 2.034610 1.453497 1.742622 1.572008 1.495411 1.701392 1.575797 1.941774 1.715355 1.749670 1.852741 1.993862 1.842452 1.627191 1.944657 1.946390 1.654850 1.576172 2.035097 1.778224 1.654307 1.742822 1.833159 1.735244 1.851039 1.862956 2.114954 2.116155 1.843486 2.212336 2.332670 2.729269 2.275795 1.998990 2.186617 2.246083 2.095287 2.227112 2.098210 2.552714 2.069457 2.389123 2.132951 2.228649 2.139295 1.936752 2.146731 1.937108 2.169117 2.137810 2.163458 2.006618 2.361757 2.468808 2.494280 2.237307 2.713836 2.571888 2.033317 2.423424 2.064183 1.967128 2.083320 2.245132 2.566828 2.437488 2.621075 2.568170 2.464293 2.371320 2.492891 2.319690 2.454958 2.579452 2.473539 2.398657 2.474759 2.444863 2.775379 2.780171 2.680126 2.655244 2.819455 2.858915 2.877071 2.849258 2.851565 2.832197 2.845588 2.869218 2.937854 2.980377 2.966185 2.896510 2.810546 2.981523 2.955776 2.899980 2.884052 2.979648 2.897283 2.825307 2.975184 2.869913 2.765281 2.644511 2.848372 2.764295 2.709037 2.724622 2.598846 2.673214 2.797861 2.778248 2.646430 2.933796 2.686459 2.864346 2.792331 2.779901 2.908861 2.941866 2.739644 2.957179 2.872254 3.403823 3.250889 2.913590 2.946355 3.066468 3.325925 3.946170 5.131504 5.288380 57.406831 57.406661 57.405652 57.405507 57.405499 57.411526 57.406495 57.406241 57.407170 57.403178 57.411472 57.400964 57.401059 57.385912 57.390307 57.388035 57.397985 57.396727 57.391017 57.394845 57.396012 57.385012 57.381266 80.074763 80.073284 105.844234 105.840000 1.144629338730D+03 PT13636.900S Mon May 1 15:09:27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85917 0.97017 0.86215 1.06430 1.26112 1.07391 0.35756 0.42232 0.20766 1.13248 0.85919 0.97504 0.84204 1.01459 1.07401 1.30577 0.31169 0.25668 0.42618 1.15940 0.83081 0.83518 0.74772 0.90175 0.96749 1.15241 0.04043 0.10085 0.28835 1.15919 0.83095 0.83775 0.70293 1.10019 1.02868 1.00559 0.35586 0.19010 0.11851 1.17427 0.81397 0.72155 0.59271 0.85216 0.87882 0.91411 0.00395 0.02668 0.10967 1.17425 0.81372 0.71741 0.61679 0.89555 0.86499 0.86884 -0.01297 -0.07290 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85914 0.97159 0.87470 1.08728 1.23962 1.04997 0.38345 0.42906 0.21340 1.13254 0.85915 0.97746 0.85524 1.01293 1.04577 1.31231 0.31930 0.26305 0.44025 1.15941 0.83085 0.83104 0.76044 0.89805 0.94888 1.16240 0.05919 0.09249 0.33297 1.15925 0.83095 0.83637 0.72614 1.08821 1.02420 0.99422 0.35216 0.21460 0.12921 1.17435 0.81400 0.71988 0.61808 0.83107 0.86747 0.90818 -0.00353 0.01659 0.10129 1.17434 0.81374 0.71499 0.65279 0.87321 0.85383 0.86124 -0.00591 -0.05124 -0.04359 1.17426 0.81411 0.71978 0.65947 0.86190 0.88817 0.92152 0.06805 0.16667 0.19566 1.17425 0.81409 0.71864 0.66877 0.88919 0.88997 0.89290 0.10256 0.15021 0.16171 1.17423 0.81416 0.71512 0.69123 0.88710 0.90881 0.88094 0.13521 0.23131 0.14747 1.17432 0.81415 0.72815 0.65664 0.91173 0.85470 0.86554 0.12366 0.12431 0.15465 1.17434 0.81415 0.72856 0.65140 0.84103 0.85880 0.92749 0.06678 0.12695 0.21517 1.17440 0.81379 0.74763 0.45590 0.82287 0.82621 0.92444 0.04633 0.04866 -0.25866 1.17460 0.81383 0.79064 0.31396 0.74468 0.83065 0.88122 0.13680 0.13223 0.06663 1.17421 0.81415 0.72349 0.65813 0.89733 0.90166 0.90072 0.13221 0.11916 0.18057 1.17431 0.81412 0.72958 0.67919 0.81527 0.89592 0.93327 0.04377 0.14881 0.24796 1.17462 0.81409 0.79851 0.25498 0.75523 0.84593 0.85670 0.12031 0.09433 0.14209 1.17436 0.81399 0.75055 0.57064 0.82972 0.85244 0.93831 0.15474 0.12251 0.18565 1.17436 0.81399 0.74922 0.55935 0.83751 0.85385 0.92929 0.15759 0.12255 0.20120 1.17442 0.81396 0.75688 0.40174 0.87669 0.82087 0.87912 -0.07370 0.05528 -0.15584 1.17441 0.81410 0.75411 0.54249 0.82561 0.84426 0.93471 0.15205 0.11409 0.09337 1.17441 0.81410 0.75338 0.54167 0.82622 0.84772 0.93254 0.15794 0.13761 0.07445 1.17442 0.81415 0.75519 0.54287 0.83571 0.85670 0.91084 0.19573 0.18404 -0.02955 1.17439 0.81401 0.75152 0.55731 0.90579 0.82364 0.88303 0.14530 0.14461 0.17714 1.17439 0.81406 0.75105 0.55595 0.88622 0.83289 0.89258 0.10664 0.21622 0.21999 1.17442 0.81414 0.75476 0.52490 0.88194 0.83063 0.89029 0.00895 0.19473 0.15480 1.17442 0.81415 0.75533 0.51976 0.89460 0.82179 0.88578 0.13931 0.12288 0.09323 1.17442 0.81417 0.75493 0.53429 0.89604 0.83220 0.87367 0.13497 0.18817 0.04327 0.51354 0.24223 0.51324 0.26379 0.51400 0.28069 0.51386 0.28445 0.51347 0.26050 0.51517 0.25185 0.51391 0.23580 0.51571 0.24777 0.51042 0.30003 0.51024 0.31430 0.51679 0.27032 0.50566 0.22720 0.50736 0.24085 0.51265 0.26704 0.51166 0.29455 0.48248 0.17092 0.51230 0.20765 0.51924 0.24467 0.51575 0.25473 0.51610 0.25533 0.51551 0.25221 0.51255 0.22570 0.51633 0.25157 0.51643 0.26016 0.51634 0.25955 0.51607 0.25713 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 O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.240729 -0.217996 -0.075720 -0.355301 -0.047382 0.156591 -0.469581 -0.462298 -0.585583 -0.407844 -0.404681 0.398433 0.114772 -0.501649 -0.482201 0.143217 -0.392924 -0.398896 0.450585 -0.249196 -0.260040 -0.240105 -0.376738 -0.449997 -0.229552 -0.221256 -0.246138 0.244230 0.222965 0.205306 0.201686 0.226032 0.232980 0.250290 0.236521 0.189549 0.175456 0.212883 0.267140 0.251797 0.220315 0.193790 0.346599 0.280042 0.236095 0.229518 0.228578 0.232276 0.261744 0.232098 0.223415 0.224109 0.226795 0.00000 -3.31937468e-01 1.33094356e+00 -4.86334841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8437 3.3829 -1.2361 3.6992 -165.2099 -167.1536 -155.7398 20.3910 -3.4414 0.3634 -2.5088 -4.4525 6.9613 20.3910 -3.4414 0.3634 -64.0547 61.2771 -10.5869 -43.4839 70.1821 51.7908 3.5405 10.2320 28.8234 -41.3783 -14057.5854 -3207.9619 -1241.2827 948.0178 162.1876 459.0929 -292.7858 200.3592 -99.7135 -3013.9561 -2445.2387 -682.6504 -59.5229 234.6604 93.1824 0 -1150.4959324 5.24E-9 1.982E-5 -1.8652674,-3.3102922,5.1755596,15.1601745,-2.5585766,0.2701964 C01 [X(C23H26N2O2)] -0.3319375 1.3309436 -0.4863348 @ 0.000004295 -0.000037254 -0.000035635 0.000031202 0.000008268 0.000029769 0.000005362 0.000014006 -0.000001572 -0.000005595 0.000001479 0.000042733 0.000022016 0.000031210 -0.000005496 -0.000021850 0.000013846 0.000019088 -0.000017294 0.000003578 0.000004016 -0.000011903 -0.000014084 0.000007226 0.000020942 0.000011598 0.000010954 0.000016964 0.000035029 -0.000013120 0.000010520 -0.000026566 -0.000013297 -0.000005956 -0.000003596 0.000018386 0.000023300 0.000010934 0.000051600 0.000006239 0.000011289 0.000021113 0.000012282 -0.000006274 -0.000009710 -0.000076416 -0.000044207 0.000012556 -0.000010870 -0.000000125 -0.000010894 0.000018722 -0.000005388 -0.000002129 0.000005514 -0.000029936 -0.000062378 0.000010324 0.000006737 -0.000010764 -0.000014213 -0.000027524 -0.000004751 -0.000003541 -0.000007092 0.000010307 0.000036504 0.000068834 0.000049055 -0.000069334 -0.000017054 -0.000000067 -0.000047234 -0.000022777 0.000012040 0.000031965 0.000042131 0.000021350 0.000021981 0.000000461 -0.000049338 -0.000008602 -0.000003502 -0.000004731 0.000001656 0.000010766 0.000006607 -0.000002075 -0.000003135 -0.000010117 0.000003079 -0.000004530 -0.000007555 0.000013794 -0.000006150 -0.000006443 0.000009541 0.000008276 -0.000003868 0.000001566 -0.000011317 0.000010133 0.000000027 0.000007402 0.000000316 -0.000000684 0.000005009 0.000001557 0.000003471 0.000004493 -0.000014377 -0.000005426 0.000002473 -0.000012440 -0.000005618 -0.000020087 0.000002344 0.000006398 -0.000023436 0.000013178 0.000010392 0.000008527 -0.000008705 -0.000014084 0.000016247 -0.000014604 -0.000000560 -0.000007600 0.000012525 0.000002898 0.000015682 0.000002894 -0.000011053 -0.000019504 0.000000494 -0.000002414 -0.000000586 -0.000002162 0.000008761 -0.000010367 -0.000003870 0.000002908 -0.000007501 -0.000010713 -0.000014700 -0.000018254 -0.000008972 0.000009194 0.000017375 -0.000017770 0.000008593 0.000004400 -0.000003891 -0.000007149 0.000010901 -0.000014833 -0.000003843 0.000006896 0.000003962 336.25829999999974 AuxInfo=1/0/N:27,22,25,26,20,21,23,24,17,18,14,7,8,9,10,11,15,19,12,5,16,13,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,21.3,22.3,26.1,27.1/rA:53O1O1NNCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s3s7;s3s8;s6;s1s4s6;s9;s3;s2s4s14;s12;s12;s15;s17;s18;s20s21;s19;s19;s23;s24;s25s26;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s4;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000030843 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25829999999974 0 1 AuxInfo=1/0/N:27,22,25,26,20,21,23,24,17,18,14,7,8,9,10,11,15,19,12,5,16,13,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,21.3,22.3,26.1,27.1/rA:53O1O1NNCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s3s7;s3s8;s6;s1s4s6;s9;s3;s2s4s14;s12;s12;s15;s17;s18;s20s21;s19;s19;s23;s24;s25s26;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s4;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12281.inp" -scrdir="/scratch/" chk=000030843-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030843 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000836 0.000124 0.073506 0.023760 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.742687e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2392.5945409280 322 752 322 97 97 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 53 53 53 1.00e+00 60 F C23H26N2O2 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 0 336.25829999999974 AuxInfo=1/0/N:27,22,25,26,20,21,23,24,17,18,14,7,8,9,10,11,15,19,12,5,16,13,6,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,21.3,22.3,26.1,27.1/rA:53O1O1NNCCCCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s3s7;s3s8;s6;s1s4s6;s9;s3;s2s4s14;s12;s12;s15;s17;s18;s20s21;s19;s19;s23;s24;s25s26;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s4;s17;s18;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3441254 0.0888169 0.0790224 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= 23005 NPrTT= 117048 LenC2= 18961 LenP2D= 58364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.84D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 297 298 299 299 300 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1149.99433034373 -1150.13980677118 -0.145476427450 -1150.25088722266 -0.111080451473 -1149.54936336085 0.701523861809 -1150.44935118149 -0.899987820645 -1150.49383187013 -0.044480688632 -1150.49589013828 -0.002058268154 -1150.49597925990 -0.000089121619 -1150.49601136124 -0.000032101345 -1150.49579033464 0.000221026603 -1150.49579754428 -0.000007209640 -1150.49579255313 0.000004991151 -1150.49579954604 -0.000006992908 -1150.49579978517 -0.000000239135 -1150.49579978898 -0.000000003804 -1150.49579978934 -0.000000000362 -1150.49579978933 0.000000000014 -1150.49579978936 -0.000000000035 -1150.49579979 18 1.144630031048e+03 -7.461626258389e+03 2.773905886624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 402653184 MDV= 402439723 LenX= 402439723 LenY= 402335598 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652328 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= 700000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 3.66D+02 8.44D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.07D+02 2.18D+00. 159 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 3.62D-01 4.43D-02. 159 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.58D-04 7.42D-04. 98 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 4.00D-08 1.53D-05. 5 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 2.88D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 2.25D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 742 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.511 30.579 249.428 21.239 -18.463 221.456 441.605 57.851 452.880 63.135 -66.966 481.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12740.100S Mon May 1 16:02:51 2017 -18.76488 -18.76158 -14.05692 -13.98937 -10.02831 -10.02773 -9.94762 -9.93153 -9.92406 -9.92381 -9.92161 -9.92008 -9.91724 -9.91693 -9.91551 -9.91494 -9.91426 -9.91203 -9.91049 -9.91041 -9.90396 -9.90298 -9.90268 -9.90197 -9.89704 -9.89456 -9.89229 -0.98527 -0.96792 -0.86356 -0.84534 -0.79676 -0.77263 -0.76413 -0.72704 -0.70352 -0.68614 -0.68430 -0.67990 -0.66945 -0.66019 -0.61751 -0.60415 -0.59048 -0.56869 -0.55585 -0.55298 -0.54960 -0.54149 -0.52072 -0.51033 -0.48989 -0.47235 -0.45791 -0.45045 -0.44809 -0.43585 -0.42198 -0.41825 -0.41515 -0.41066 -0.40644 -0.40248 -0.39742 -0.39436 -0.39002 -0.38477 -0.37992 -0.37612 -0.37419 -0.36946 -0.36621 -0.35300 -0.34887 -0.34635 -0.33903 -0.33336 -0.33110 -0.32698 -0.32226 -0.31364 -0.31085 -0.30610 -0.30148 -0.29577 -0.29401 -0.28066 -0.28012 -0.27189 -0.25438 -0.23935 -0.23627 -0.22966 -0.22257 -0.21735 -0.21610 -0.16758 -0.08378 -0.05129 -0.04911 -0.03583 -0.03421 -0.02008 0.05566 0.07073 0.07555 0.07825 0.08366 0.09279 0.09362 0.09562 0.09924 0.10368 0.11065 0.11337 0.11530 0.11973 0.12023 0.12572 0.12750 0.13346 0.13492 0.14198 0.14437 0.14826 0.15016 0.15340 0.15467 0.16133 0.16329 0.16473 0.16803 0.17490 0.17804 0.18142 0.18738 0.19013 0.19800 0.20273 0.20367 0.20770 0.21001 0.21521 0.21747 0.22476 0.22813 0.23488 0.24334 0.24568 0.24939 0.25660 0.26396 0.26539 0.27183 0.27506 0.28344 0.28616 0.29129 0.29221 0.29535 0.30134 0.31073 0.31218 0.31528 0.32465 0.33174 0.33410 0.33782 0.33982 0.34533 0.34637 0.35166 0.35354 0.35766 0.36249 0.36409 0.36840 0.37116 0.37314 0.38034 0.38707 0.39137 0.39653 0.39945 0.40407 0.40805 0.41292 0.41541 0.41999 0.42302 0.43514 0.43902 0.44183 0.44837 0.45036 0.45739 0.46591 0.47058 0.48330 0.48609 0.49021 0.49593 0.50201 0.51085 0.52102 0.52464 0.53058 0.53673 0.53835 0.54229 0.55210 0.56672 0.58398 0.59198 0.60198 0.60743 0.61024 0.62616 0.63378 0.63624 0.64034 0.64898 0.66829 0.67949 0.69545 0.70497 0.71180 0.72047 0.72870 0.73272 0.75447 0.76156 0.76770 0.79873 0.80611 0.81033 0.82839 0.83494 0.84372 0.85813 0.86818 0.88562 0.89195 0.89970 0.90517 0.91213 0.91804 0.92607 0.93171 0.93753 0.95580 0.96461 0.97259 0.97641 0.98607 1.00404 1.00831 1.01468 1.03083 1.04296 1.04732 1.07082 1.07223 1.07445 1.10471 1.11474 1.12551 1.14362 1.14622 1.15557 1.16075 1.17207 1.18872 1.19057 1.20227 1.21539 1.24399 1.25997 1.28425 1.28986 1.31129 1.32019 1.32576 1.34374 1.38612 1.39957 1.44429 1.47653 1.49575 1.51049 1.53832 1.56083 1.60507 1.66907 1.77182 22.31797 22.34244 22.39792 22.48752 22.52175 22.54031 22.55338 22.56023 22.56725 22.59004 22.60403 22.61812 22.63716 22.65983 22.66798 22.67628 22.68364 22.68960 22.71070 22.71991 22.72931 22.77833 22.78128 31.47128 31.55208 41.53473 41.57392 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 O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.240778 -0.217982 -0.075822 -0.355329 -0.047597 0.156125 -0.468955 -0.462279 -0.585285 -0.408013 -0.404601 0.398581 0.115052 -0.501810 -0.482096 0.143176 -0.392948 -0.398734 0.450456 -0.249204 -0.260096 -0.240126 -0.376524 -0.450035 -0.229554 -0.221305 -0.246102 0.244332 0.222852 0.205155 0.201671 0.226141 0.232892 0.250284 0.236538 0.189600 0.175439 0.212883 0.267125 0.251797 0.220321 0.193716 0.346598 0.280020 0.235993 0.229507 0.228586 0.232280 0.261656 0.232104 0.223421 0.224109 0.226766 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.240778 -0.217982 -0.075822 -0.008731 0.196735 0.156125 -0.040947 -0.034468 -0.102108 0.018125 -0.016279 0.398581 0.115052 0.017111 -0.068059 0.143176 -0.112928 -0.162742 0.450456 -0.019697 -0.031510 -0.007846 -0.114868 -0.217931 -0.006133 0.002804 -0.019336 0.00000 3.50588177e-01 -1.22547996e+00 -7.01694988e-01 2.98510837e+02 3.05787422e+01 2.49428058e+02 2.12387650e+01 -1.84633876e+01 2.21455813e+02 -15.0736 -6.4451 0.0002 0.0004 0.0006 4.9811 18.2742 19.5814 24.8215 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8504 19.4592 24.6670 39.6690 57.0752 62.9964 66.0038 81.8450 138.1475 150.3181 153.7795 172.5188 185.7232 195.6530 233.5578 242.6323 249.1913 280.4091 293.2164 330.1369 334.1331 349.6971 365.6576 375.6065 404.5717 405.9776 433.2771 443.9194 457.5659 473.6141 477.0631 528.4481 538.7801 554.4265 585.6441 598.7214 613.9520 616.8484 619.4581 665.8992 690.1830 704.0001 709.4926 734.6248 740.3527 762.5230 775.8331 780.7512 808.9275 813.3874 817.8834 853.7224 858.7718 860.0138 880.4669 907.9420 914.6341 931.1897 939.6054 974.1367 978.9226 982.2123 986.0364 989.7893 990.0335 994.1438 997.7398 1002.8022 1017.2536 1023.7658 1025.8809 1035.1876 1046.2450 1064.0443 1077.7282 1087.1604 1105.3123 1113.4349 1119.6328 1137.3946 1145.7752 1164.0420 1169.8272 1173.0896 1176.3395 1180.6035 1192.1496 1206.2611 1207.9435 1212.3398 1224.1888 1258.5662 1273.3516 1278.8794 1294.3514 1301.7751 1303.8251 1316.2939 1322.6183 1326.2135 1328.4062 1338.3567 1343.4307 1350.4016 1360.4366 1364.6153 1375.3205 1376.3415 1380.8649 1396.2702 1434.4402 1439.9742 1445.9221 1449.8900 1460.6268 1462.6573 1470.5114 1479.9145 1480.9559 1483.4640 1491.9882 1587.0293 1594.0276 1605.5440 1611.9292 1614.2152 1644.8298 2825.6948 2836.6817 2850.9620 2978.8929 2985.5190 2986.7174 2994.4021 3002.8387 3018.9978 3020.4034 3044.4217 3055.7112 3060.9607 3070.5506 3078.8853 3111.6146 3121.5036 3124.1498 3130.7788 3135.0976 3142.9621 3146.4734 3150.1261 3160.8455 3165.3949 3476.0986 3.9294 4.7539 5.8521 5.4797 4.8776 4.2641 3.2402 4.1734 5.6597 6.6993 4.0572 4.6797 4.3551 3.8852 4.4677 3.1448 2.3990 2.6006 3.3924 4.3569 2.4643 3.3536 2.4893 4.0205 2.8441 2.8604 2.8663 3.2227 3.0367 3.5422 3.1267 3.4357 4.3147 3.1461 4.5743 4.7658 4.7824 6.3910 4.5535 4.6061 3.9409 2.1977 1.8218 2.2196 1.7554 2.2619 2.6068 2.4781 3.8833 1.4327 1.5010 2.8350 1.2531 1.2743 2.7885 2.2180 1.5009 1.4584 1.7480 1.4929 1.8795 1.4041 1.4854 5.2922 5.7856 2.1906 1.4645 1.3572 2.0373 2.8224 2.1683 3.0777 2.0351 2.5921 1.6227 1.9092 2.3096 2.4699 2.3747 2.4524 1.8659 2.1992 1.0612 1.4030 1.0635 1.1134 1.7094 1.2029 1.7175 2.2296 1.4403 1.3692 1.6539 1.6765 1.4173 3.6185 1.3933 1.3666 1.3893 1.4394 1.3648 1.3270 1.3909 1.4781 1.4001 1.5655 2.1803 3.6573 3.0163 1.8494 2.1765 2.0845 1.0969 1.0935 1.1147 1.0935 1.1070 1.4414 1.6951 1.5158 1.2026 5.8548 6.1544 6.2449 6.9106 6.1321 6.8163 1.0709 1.0714 1.0697 1.0761 1.0790 1.0697 1.0647 1.0648 1.0650 1.0828 1.0878 1.1006 1.1015 1.0984 1.0979 1.0870 1.0861 1.0845 1.0874 1.0914 1.0917 1.0954 1.0958 1.1014 1.1015 1.0757 0.0007 0.0011 0.0021 0.0051 0.0094 0.0100 0.0083 0.0165 0.0636 0.0892 0.0565 0.0821 0.0885 0.0876 0.1436 0.1091 0.0878 0.1205 0.1718 0.2798 0.1621 0.2416 0.1961 0.3342 0.2743 0.2778 0.3170 0.3742 0.3746 0.4681 0.4193 0.5653 0.7379 0.5698 0.9244 1.0065 1.0621 1.4328 1.0295 1.2034 1.1060 0.6418 0.5403 0.7057 0.5669 0.7749 0.9245 0.8900 1.4972 0.5585 0.5916 1.2174 0.5445 0.5553 1.2736 1.0773 0.7398 0.7451 0.9092 0.8347 1.0612 0.7981 0.8509 3.0547 3.3412 1.2756 0.8590 0.8041 1.2421 1.7429 1.3445 1.9432 1.3125 1.7291 1.1105 1.3295 1.6625 1.8041 1.7539 1.8692 1.4433 1.7557 0.8556 1.1375 0.8670 0.9144 1.4313 1.0312 1.4765 1.9308 1.2717 1.2779 1.5800 1.6156 1.3990 3.6129 1.3956 1.3951 1.4319 1.4917 1.4190 1.4004 1.4790 1.5881 1.5268 1.7176 2.4298 4.0819 3.3887 2.1243 2.6386 2.5467 1.3511 1.3544 1.4012 1.3784 1.4104 1.8600 2.1905 1.9654 1.5772 8.6882 9.2135 9.4847 10.5793 9.4141 10.8653 5.0381 5.0794 5.1225 5.6260 5.6664 5.6220 5.6247 5.6569 5.7191 5.8201 5.9405 6.0551 6.0807 6.1019 6.1322 6.2011 6.2354 6.2368 6.2795 6.3204 6.3539 6.3895 6.4065 6.4833 6.5025 7.6585 0.2304 0.0582 0.0701 0.1582 0.2034 0.1721 0.3453 1.4827 2.2801 5.6902 5.0661 0.1355 0.5262 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