Gaussian 09 GINC-KIMIK2071 CBGUSER 000287471 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2454999999998 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,24,23,11,22,21,20,18,13,16,19,17,15,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3/rA:58OCCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s16;s15;s17;s18s19;s17;s19;s21;s22s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29010.inp" -scrdir="/scratch/" chk=000287471.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287471 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 13 15 3 4 25 26 5 27 28 6 29 30 7 31 32 8 33 34 9 35 36 10 37 38 11 39 40 12 41 42 13 43 44 14 45 46 47 48 49 50 51 16 18 17 52 19 21 20 53 20 22 54 23 55 24 56 24 57 58 1.4619 1.3749 1.5347 1.5347 1.1071 1.1071 1.5347 1.1072 1.1072 1.5347 1.1071 1.1071 1.5346 1.1072 1.1072 1.5347 1.1071 1.1071 1.5348 1.1075 1.1075 1.5345 1.1071 1.1071 1.5319 1.1077 1.1077 1.5353 1.1069 1.1069 1.5274 1.1093 1.1093 1.5271 1.1076 1.1076 1.1025 1.1025 1.0959 1.0957 1.0959 1.3849 1.427 1.4209 1.0869 1.423 1.4351 1.3738 1.0847 1.4282 1.4316 1.0909 1.3703 1.0885 1.3711 1.0891 1.4279 1.0894 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 3 4 4 25 2 2 2 5 5 27 2 2 2 6 6 29 3 3 3 7 7 31 4 4 4 8 8 33 5 5 5 9 9 35 6 6 6 10 10 37 7 7 7 11 11 39 8 8 8 12 12 41 9 9 9 13 13 43 10 10 10 14 14 45 1 1 1 11 11 47 12 12 12 49 49 50 1 1 16 15 15 17 16 16 19 15 15 20 17 17 20 18 18 19 17 17 23 19 19 24 21 21 24 22 22 23 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 4 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 41 42 41 42 42 13 43 44 43 44 44 14 45 46 45 46 46 11 47 48 47 48 48 49 50 51 50 51 51 16 18 18 17 52 52 19 21 21 20 53 53 20 22 22 19 54 54 23 55 55 24 56 56 24 57 57 23 58 58 118.5996 111.4214 109.8908 109.8908 109.8471 109.8468 105.7902 111.4268 109.8516 109.8516 109.8949 109.8954 105.7653 111.4367 109.8821 109.8818 109.8565 109.8566 105.7717 111.3718 109.8247 109.825 109.9285 109.9286 105.8124 111.4411 109.8836 109.8838 109.8487 109.8482 105.78 111.3889 109.8778 109.8774 109.9056 109.906 105.7307 111.4388 109.865 109.8646 109.868 109.8679 105.7814 111.1287 109.7438 109.7434 110.0543 110.0547 105.9867 111.4933 109.9624 109.9627 109.777 109.7767 105.7066 111.0095 110.8126 110.8124 109.4966 109.4962 105.0397 111.7197 109.8568 109.8566 109.7054 109.7049 105.8273 102.5324 108.6604 108.659 112.8475 112.8468 110.8295 111.61 111.1862 111.6091 107.419 107.3676 107.4199 113.682 124.3115 122.0065 119.2482 120.2537 120.498 119.5856 121.4762 118.9382 118.7256 120.5854 120.689 119.2054 119.2196 121.575 121.2288 120.2063 118.5649 120.4119 118.4394 121.1487 120.5732 118.5667 120.8601 120.6314 120.855 118.5137 120.2257 121.0791 118.6952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 4 4 4 25 25 25 26 26 26 3 3 3 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 9 9 9 43 43 43 44 44 44 10 10 10 45 45 45 46 46 46 1 1 18 18 1 1 16 16 15 15 52 52 16 16 21 21 16 16 19 19 15 15 53 53 17 17 22 22 17 17 20 20 17 17 55 55 19 19 56 56 21 21 57 57 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 11 47 48 16 18 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 11 39 40 11 39 40 11 39 40 12 41 42 12 41 42 12 41 42 13 43 44 13 43 44 13 43 44 14 45 46 14 45 46 14 45 46 1 47 48 1 47 48 1 47 48 49 50 51 49 50 51 49 50 51 17 52 17 52 20 53 20 53 19 21 19 21 20 22 20 22 23 55 23 55 19 54 19 54 18 54 18 54 24 56 24 56 24 57 24 57 23 58 23 58 22 58 22 58 -179.9955 -60.3327 60.3431 179.9978 -0.0038 179.9965 57.9679 -57.9743 -58.0121 179.9592 64.0171 58.0055 -64.0232 -179.9653 179.9951 57.9875 -57.9974 57.9785 -64.0291 179.986 -57.9884 -179.996 64.0191 179.9946 -57.9897 57.9785 -58.0018 64.0139 179.9821 57.9908 -179.9935 -64.0253 179.9938 -58.0045 57.9926 -57.9838 64.0179 -179.9851 57.9717 179.9735 -64.0295 -179.9957 -57.9611 57.9693 58.0486 -179.9167 -63.9864 -58.0396 63.995 179.9254 179.9925 57.9807 -57.9961 57.9706 -64.0412 179.982 -57.9857 -179.9975 64.0257 -179.9906 -58.0334 58.0519 57.9908 179.948 -63.9667 -57.9721 63.9851 -179.9297 -179.9992 58.0004 -57.9991 -57.9892 -179.9895 64.0109 57.9913 -64.0091 179.9914 -179.9935 -58.0919 58.1056 58.2301 -179.8683 -63.6708 -58.2173 63.6843 179.8818 179.9968 -58.0144 58.0086 -57.8959 64.0929 -179.8841 57.8893 179.8781 -64.0988 -179.995 63.3042 -63.2962 57.3388 -59.362 174.0377 -57.3295 -174.0303 59.3693 60.0399 179.9651 -60.1092 -62.036 57.8892 177.8149 -177.8848 -57.9596 61.9661 -179.9992 0.0007 0.0022 -179.9978 179.9994 -0.0021 -0.0023 179.9963 -0.0004 179.9993 179.9997 -0.0007 -0.0014 179.9989 179.999 -0.0007 -179.999 0.0011 0.0006 -179.9993 0.0004 -179.9999 -179.9981 0.0016 0.0014 -179.9983 -179.999 0.0013 0.0006 -179.999 -179.999 0.0014 -0.0004 179.9994 179.9995 -0.0007 -0.0004 179.9994 179.9992 -0.001 0.0003 -179.9995 -179.9995 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 335 348 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= 22578 NPrTT= 112234 LenC2= 13689 LenP2D= 41988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.34D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 335 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00306 0.00307 0.00307 0.00307 0.00307 0.00308 0.00310 0.00341 0.00399 0.00406 0.00493 0.00907 0.01702 0.01730 0.01744 0.01908 0.01917 0.01935 0.01969 0.02020 0.02041 0.02067 0.02068 0.02095 0.02108 0.02172 0.02212 0.02280 0.03406 0.03406 0.03407 0.03408 0.03410 0.03416 0.03419 0.03475 0.03482 0.03583 0.04254 0.04659 0.04768 0.04769 0.04769 0.04769 0.04772 0.04772 0.04779 0.04815 0.04827 0.04901 0.05421 0.05479 0.05523 0.05556 0.08175 0.08271 0.08408 0.08417 0.08422 0.08433 0.08438 0.08438 0.08440 0.08442 0.08453 0.10546 0.12143 0.12204 0.12255 0.12272 0.12276 0.12283 0.12286 0.12287 0.12288 0.12290 0.12292 0.13485 0.13512 0.15437 0.16000 0.16000 0.16000 0.16000 0.16003 0.16011 0.16029 0.16075 0.20968 0.21756 0.21902 0.21904 0.21909 0.21910 0.21910 0.21910 0.21911 0.21950 0.22000 0.22168 0.22378 0.22433 0.23695 0.23887 0.24247 0.24622 0.25447 0.28886 0.28946 0.28971 0.28992 0.28993 0.28996 0.29001 0.29012 0.29015 0.29526 0.29652 0.30314 0.31409 0.32429 0.32672 0.32823 0.32851 0.32856 0.32856 0.32866 0.32872 0.32898 0.32901 0.32901 0.32904 0.32908 0.32909 0.32910 0.32911 0.32912 0.32912 0.32922 0.32929 0.32943 0.33046 0.33411 0.33584 0.33984 0.34140 0.34176 0.34480 0.34740 0.34895 0.34936 0.35024 0.35066 0.35114 0.35742 0.37317 0.38438 0.39193 0.39663 0.41438 0.41673 0.42284 0.47082 0.48588 0.48817 0.49474 0.52633 RFO step: Lambda=-1.83717426D-08. 1 2 0.00073310 0.00000028 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 2.78807 2.65395 2.92018 2.92023 2.09825 2.09810 2.92020 2.09813 2.09795 2.92028 2.09809 2.09826 2.91977 2.09806 2.09820 2.92049 2.09828 2.09814 2.92028 2.09731 2.09749 2.92035 2.09821 2.09836 2.92137 2.09806 2.09819 2.92130 2.09824 2.09837 2.89140 2.09168 2.09177 2.91803 2.09636 2.09628 2.09842 2.09850 2.09100 2.08944 2.09109 2.64699 2.71207 2.69801 2.06928 2.74347 2.71615 2.63919 2.06668 2.70497 2.71052 2.07245 2.63776 2.07222 2.63870 2.07305 2.70881 2.07083 2.07016 2.06679 1.97821 1.90722 1.90697 1.90669 1.90665 1.85397 1.97872 1.90658 1.90676 1.90677 1.90696 1.85390 1.97900 1.90686 1.90674 1.90674 1.90661 1.85371 1.97662 1.90657 1.90667 1.90758 1.90794 1.85448 1.97867 1.90708 1.90688 1.90668 1.90667 1.85371 1.97712 1.90778 1.90750 1.90652 1.90625 1.85467 1.97923 1.90678 1.90672 1.90670 1.90656 1.85365 1.96669 1.90479 1.90487 1.91349 1.91418 1.85653 1.97860 1.90811 1.90823 1.90553 1.90563 1.85358 1.95795 1.92031 1.91987 1.89938 1.89852 1.86529 1.97252 1.90484 1.90493 1.91178 1.91188 1.85412 1.86679 1.91508 1.91480 1.93500 1.93471 1.89738 1.93665 1.94724 1.93685 1.88132 1.87767 1.88132 2.02470 2.15826 2.10023 2.10637 2.07461 2.10221 2.08336 2.12949 2.07033 2.08837 2.10536 2.08946 2.06710 2.08114 2.13495 2.12095 2.08699 2.07524 2.10825 2.07474 2.10019 2.10839 2.07457 2.10022 2.10322 2.09508 2.08488 2.09503 2.10016 2.08799 3.13695 -1.04610 1.03733 -3.13679 0.00457 -3.14141 1.01093 -1.01019 -1.01054 -3.14139 1.12068 1.01113 -1.11971 -3.14083 -3.13958 1.01240 -1.00864 1.01244 -1.11877 -3.13980 -1.00876 -3.13997 1.12218 -3.13881 -1.00836 1.01339 -1.00807 1.12238 -3.13905 1.01327 -3.13947 -1.11772 -3.14119 -1.01014 1.01109 -1.00992 1.12113 -3.14082 1.01097 -3.14116 -1.11993 -3.14140 -1.01109 1.01203 1.01190 -3.14098 -1.11786 -1.01113 1.11918 -3.14088 -3.13960 1.01233 -1.00858 1.01231 -1.11895 -3.13986 -1.00858 -3.13983 1.12244 -3.13766 -1.00765 1.01457 1.01451 -3.13866 -1.11644 -1.00721 1.12280 -3.13817 -3.14072 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-0.00003 0.00001 -0.00001 -0.00006 0.00007 0.00004 0.00000 -0.00003 -0.00004 0.00005 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00005 -0.00005 0.00025 0.00026 0.00024 0.00031 0.00033 0.00003 0.00005 0.00004 0.00004 0.00006 0.00005 0.00005 0.00006 0.00006 0.00020 0.00019 0.00018 0.00019 0.00018 0.00016 0.00019 0.00017 0.00016 0.00021 0.00019 0.00019 0.00018 0.00017 0.00017 0.00019 0.00018 0.00018 0.00001 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 0.00005 0.00006 0.00006 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 0.00016 0.00016 0.00014 0.00015 0.00015 0.00013 0.00014 0.00013 0.00012 0.00020 0.00021 0.00017 0.00019 0.00020 0.00015 0.00019 0.00020 0.00015 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00005 0.00004 0.00003 0.00005 0.00004 0.00004 0.00006 0.00005 0.00005 0.00011 0.00010 0.00010 0.00010 0.00008 0.00009 0.00011 0.00009 0.00009 0.00002 0.00007 0.00002 0.00000 0.00005 0.00000 0.00005 0.00009 0.00005 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00005 0.00002 0.00007 0.00005 0.00003 0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 2.78801 2.65389 2.92017 2.92022 2.09825 2.09811 2.92020 2.09813 2.09795 2.92026 2.09809 2.09826 2.91977 2.09806 2.09820 2.92048 2.09828 2.09814 2.92027 2.09731 2.09748 2.92034 2.09821 2.09836 2.92134 2.09806 2.09819 2.92129 2.09824 2.09838 2.89144 2.09169 2.09178 2.91800 2.09636 2.09628 2.09842 2.09849 2.09100 2.08945 2.09110 2.64696 2.71207 2.69798 2.06929 2.74339 2.71615 2.63916 2.06669 2.70498 2.71053 2.07244 2.63772 2.07222 2.63867 2.07305 2.70880 2.07083 2.07016 2.06671 1.97821 1.90723 1.90696 1.90670 1.90665 1.85397 1.97870 1.90657 1.90677 1.90677 1.90697 1.85391 1.97897 1.90688 1.90674 1.90675 1.90660 1.85372 1.97663 1.90657 1.90667 1.90756 1.90795 1.85448 1.97866 1.90709 1.90687 1.90668 1.90667 1.85371 1.97712 1.90779 1.90749 1.90653 1.90625 1.85467 1.97920 1.90679 1.90672 1.90672 1.90655 1.85366 1.96672 1.90477 1.90485 1.91349 1.91420 1.85651 1.97859 1.90810 1.90823 1.90553 1.90563 1.85359 1.95794 1.92035 1.91989 1.89936 1.89852 1.86526 1.97250 1.90484 1.90494 1.91177 1.91189 1.85412 1.86675 1.91504 1.91480 1.93504 1.93474 1.89737 1.93665 1.94724 1.93686 1.88132 1.87767 1.88131 2.02471 2.15821 2.10026 2.10633 2.07464 2.10222 2.08337 2.12946 2.07035 2.08836 2.10530 2.08952 2.06713 2.08114 2.13492 2.12091 2.08705 2.07522 2.10824 2.07471 2.10023 2.10839 2.07453 2.10026 2.10322 2.09512 2.08484 2.09503 2.10022 2.08794 3.13721 -1.04584 1.03756 -3.13648 0.00490 -3.14138 1.01098 -1.01015 -1.01050 -3.14132 1.12073 1.01118 -1.11965 -3.14077 -3.13938 1.01259 -1.00846 1.01263 -1.11859 -3.13964 -1.00858 -3.13979 1.12234 -3.13861 -1.00817 1.01358 -1.00789 1.12255 -3.13889 1.01346 -3.13929 -1.11754 -3.14118 -1.01012 1.01112 -1.00990 1.12116 -3.14079 1.01101 -3.14112 -1.11988 -3.14135 -1.01102 1.01209 1.01196 -3.14091 -1.11779 -1.01106 1.11926 -3.14081 -3.13943 1.01249 -1.00844 1.01246 -1.11880 -3.13973 -1.00843 -3.13970 1.12256 -3.13746 -1.00744 1.01473 1.01470 -3.13846 -1.11629 -1.00703 1.12300 -3.13802 -3.14073 1.01218 -1.01023 -1.00943 -3.13970 1.12108 1.01137 -1.11891 -3.14132 3.14136 -1.02473 1.02566 1.01627 3.13336 -1.09943 -1.01611 1.10098 -3.13182 -3.13844 -1.00666 1.01274 -1.00674 1.12504 -3.13874 1.01279 -3.13861 -1.11921 -3.13528 1.06060 -1.04843 1.01880 -1.06850 3.10565 -1.00734 -3.09465 1.07951 1.04416 -3.14084 -1.04251 -1.08373 1.01446 3.11278 -3.11093 -1.01274 1.08559 3.14062 -0.00051 -0.00077 3.14128 -3.14065 0.00098 0.00072 -3.14083 0.00028 -3.14096 3.14140 0.00016 0.00025 -3.14103 3.14151 0.00022 3.14080 -0.00082 -0.00044 3.14112 -0.00018 3.14110 3.14137 -0.00053 -0.00030 -3.14158 3.14098 -0.00030 0.00011 3.14146 -3.14117 0.00018 0.00033 -3.14145 -3.14123 0.00017 -0.00023 3.14130 -3.14157 -0.00005 0.00001 -3.14152 -3.14140 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.003393 0.000733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.359038e-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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 13 15 3 4 25 26 5 27 28 6 29 30 7 31 32 8 33 34 9 35 36 10 37 38 11 39 40 12 41 42 13 43 44 14 45 46 47 48 49 50 51 16 18 17 52 19 21 20 53 20 22 54 23 55 24 56 24 57 58 1.4754 1.4044 1.5453 1.5453 1.1103 1.1103 1.5453 1.1103 1.1102 1.5453 1.1103 1.1104 1.5451 1.1102 1.1103 1.5455 1.1104 1.1103 1.5453 1.1098 1.1099 1.5454 1.1103 1.1104 1.5459 1.1102 1.1103 1.5459 1.1103 1.1104 1.5301 1.1069 1.1069 1.5442 1.1093 1.1093 1.1104 1.1105 1.1065 1.1057 1.1066 1.4007 1.4352 1.4277 1.095 1.4518 1.4373 1.3966 1.0936 1.4314 1.4343 1.0967 1.3958 1.0966 1.3963 1.097 1.4334 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 3 3 3 4 4 25 2 2 2 5 5 27 2 2 2 6 6 29 3 3 3 7 7 31 4 4 4 8 8 33 5 5 5 9 9 35 6 6 6 10 10 37 7 7 7 11 11 39 8 8 8 12 12 41 9 9 9 13 13 43 10 10 10 14 14 45 1 1 1 11 11 47 12 12 12 49 49 50 1 1 16 15 15 17 16 16 19 15 15 20 17 17 20 18 18 19 17 17 23 19 19 24 21 21 24 22 22 23 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 15 4 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 12 41 42 41 42 42 13 43 44 43 44 44 14 45 46 45 46 46 11 47 48 47 48 48 49 50 51 50 51 51 16 18 18 17 52 52 19 21 21 20 53 53 20 22 22 19 54 54 23 55 55 24 56 56 24 57 57 23 58 58 118.4181 113.3433 109.2759 109.2615 109.2455 109.2433 106.2246 113.3724 109.239 109.2492 109.2498 109.2607 106.2209 113.3882 109.2553 109.248 109.248 109.2407 106.21 113.2517 109.2387 109.2441 109.2964 109.3171 106.2537 113.3694 109.2675 109.2563 109.2446 109.244 106.2096 113.2808 109.3076 109.2915 109.2357 109.2202 106.2648 113.4013 109.2507 109.2468 109.2461 109.2377 106.2065 112.683 109.1362 109.1411 109.6347 109.6744 106.3716 113.3656 109.3265 109.3333 109.1787 109.1844 106.2024 112.1824 110.0256 110.0002 108.8262 108.777 106.8735 113.0168 109.1393 109.1444 109.5368 109.5428 106.2335 106.9594 109.7259 109.7098 110.8674 110.8507 108.7117 110.9617 111.5687 110.9731 107.7916 107.5826 107.7916 116.0067 123.6591 120.3341 120.686 118.8662 120.4478 119.3677 122.0109 118.6214 119.6545 120.6285 119.717 118.4358 119.2405 122.3237 121.5217 119.576 118.9023 120.7939 118.8738 120.3323 120.8021 118.8641 120.3338 120.5057 120.0392 119.4551 120.0364 120.3305 119.6331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 4 4 4 25 25 25 26 26 26 3 3 3 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 8 8 8 41 41 41 42 42 42 9 9 9 43 43 43 44 44 44 10 10 10 45 45 45 46 46 46 1 1 18 18 1 1 16 16 15 15 52 52 16 16 21 21 16 16 19 19 15 15 53 53 17 17 22 22 17 17 20 20 17 17 55 55 19 19 56 56 21 21 57 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 13 13 13 15 15 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 11 47 48 16 18 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 11 39 40 11 39 40 11 39 40 12 41 42 12 41 42 12 41 42 13 43 44 13 43 44 13 43 44 14 45 46 14 45 46 14 45 46 1 47 48 1 47 48 1 47 48 49 50 51 49 50 51 49 50 51 17 52 17 52 20 53 20 53 19 21 19 21 20 22 20 22 23 55 23 55 19 54 19 54 18 54 18 54 24 56 24 56 24 57 24 57 23 58 23 58 22 58 22 179.7343 -59.9369 59.4345 -179.725 0.2619 -179.9896 57.9219 -57.8797 -57.8996 -179.9881 64.2103 57.9338 -64.1547 -179.9563 -179.8847 58.0064 -57.7905 58.0083 -64.1006 -179.8975 -57.7979 -179.9068 64.2963 -179.8406 -57.7748 58.063 -57.7581 64.3077 -179.8545 58.0558 -179.8783 -64.0405 -179.9772 -57.8767 57.9312 -57.8642 64.2363 -179.9558 57.9245 -179.9749 -64.167 -179.9889 -57.931 57.985 57.9775 -179.9647 -64.0487 -57.9333 64.1246 -179.9594 -179.8857 58.0023 -57.7872 58.0011 -64.1109 -179.9005 -57.7872 -179.8992 64.3112 -179.7749 -57.7343 58.1304 58.1272 -179.8322 -63.9675 -57.7089 64.3317 -179.8037 -179.9498 57.9939 -57.8813 -57.8352 -179.8915 64.2332 57.9467 -64.1096 -179.9849 179.9841 -58.7153 58.7639 58.2253 179.5259 -62.9949 -58.2224 63.0781 -179.4427 -179.8259 -57.6832 58.02 -57.6873 64.4554 -179.8414 58.0227 -179.8346 -64.1314 -179.6398 60.7637 -60.0722 58.3732 -61.2233 177.9408 -57.719 -177.3155 61.8486 59.8265 -179.9559 -59.7306 -62.0932 58.1244 178.3496 -178.2429 -58.0253 62.1999 179.946 -0.03 -0.0413 179.9827 -179.9458 0.0531 0.0404 -179.9606 0.0128 -179.9657 179.9885 0.0099 0.0161 -179.9664 179.9954 0.0129 179.9537 -0.0478 -0.025 179.9735 -0.011 179.97 179.99 -0.029 -0.0168 -179.998 179.9651 -0.016 0.0057 179.992 -179.9761 0.0102 0.0186 -179.9919 -179.9798 0.0097 -0.0126 179.9832 -179.9987 -0.0029 0.0005 -179.9953 -179.9891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.2454999999998 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,24,23,11,22,21,20,18,13,16,19,17,15,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3/rA:58OCCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s16;s15;s17;s18s19;s17;s19;s21;s22s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8890334 0.0304168 0.0300077 -9.90377 -9.90329 -9.89651 -9.89642 -9.89419 -9.89416 -9.89256 -9.89101 -9.88914 -9.88576 -9.88308 -9.88164 -9.88126 -9.88025 -9.87946 -9.87910 -9.87895 -9.87878 -9.87143 -0.97361 -0.79467 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0.00285 0.10287 0.20600 -0.84037 -0.10881 0.40246 -0.48408 0.00007 0.91556 0.65947 -0.00064 0.14855 -0.00113 0.00111 0.92425 0.00170 1.09571 0.00085 0.00113 1.37505 -1.54486 0.00144 0.00012 -0.48708 -0.02405 -0.17311 -0.13609 0.31948 0.00843 1.95628 0.05621 1.46529 1.74950 -0.32217 0.00003 -0.05983 -0.21361 0.97927 -1.42262 1.76739 0.88516 -0.08449 0.01264 -0.04891 0.06793 0.00832 0.00167 -0.02745 -0.07681 0.01592 0.00868 -0.08396 -0.00845 -0.00651 0.00623 0.00670 -0.00709 0.00342 0.00136 -0.01028 0.00064 0.00628 0.04560 -0.08227 0.04251 0.01388 -0.00275 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 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 1.7013 1.1929 -0.4949 2.1359 -154.4472 -142.6328 -150.4396 -4.1417 1.6837 -3.6600 -5.2740 6.5404 -1.2664 -4.1417 1.6837 -3.6600 -322.8608 -0.4714 1.3020 -103.8026 0.9947 2.7598 -27.3273 -0.9187 1.2062 36.4274 -45925.1758 -766.5685 -342.7561 -66.6115 254.0869 70.9615 91.2277 214.2286 110.8562 -7586.3082 -7951.3220 -185.5224 -171.8884 69.0878 28.9971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2454999999998 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,24,23,11,22,21,20,18,13,16,19,17,15,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3/rA:58OCCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s16;s15;s17;s18s19;s17;s19;s21;s22s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9163333 0.0293441 0.0289707 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= 256 258 259 259 263 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112234 LenC2= 13535 LenP2D= 41448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.46D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 253 255 255 257 257 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -970.181341727287 -970.369519307655 -0.188177580368 -970.707825726221 -0.338306418566 -970.706612728935 0.001212997287 -970.729486561655 -0.022873832721 -970.729988306581 -0.000501744926 -970.730028250039 -0.000039943458 -970.730042320023 -0.000014069984 -970.730496809845 -0.000454489822 -970.730499934845 -0.000003125000 -970.730498351406 0.000001583439 -970.730500465576 -0.000002114169 -970.730500510716 -0.000000045140 -970.730500511270 -0.000000000555 -970.730500511298 -0.000000000027 -970.730500511306 -0.000000000008 -970.730500511 16 9.662891384820e+02 -5.688180540392e+03 2.034085786943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 402653184 MDV= 402458043 LenX= 402458043 LenY= 402362738 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. 6.69332866e-01 4.69308814e-01 -1.94717312e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008378138 -0.003750123 0.001422520 -0.000058115 -0.006376253 0.002593966 0.000072139 0.006190610 -0.002517697 0.000150455 0.006326361 -0.002574790 -0.000125887 -0.006229427 0.002533661 -0.000013738 -0.006264624 0.002551260 -0.000092168 0.005639829 -0.002297027 0.000278000 0.006037579 -0.002462770 0.000345447 -0.004456821 0.001819472 0.001188242 -0.005701017 0.002314464 0.001208596 0.005046741 -0.002087419 0.001051170 0.000495853 -0.000230251 -0.000503551 -0.015460887 0.006208214 0.005834274 -0.002044121 0.000821557 -0.000518583 -0.002061919 0.000812147 -0.014696042 0.000878062 -0.000191331 0.003020702 -0.015294797 0.006091446 0.011644958 -0.004279191 0.001600316 -0.005652644 0.014870509 -0.005895066 -0.015855968 0.004116885 -0.001489457 0.016058428 -0.002416603 0.000806724 0.011846250 0.010665269 -0.004398912 -0.017469386 0.000827937 -0.000155167 -0.013607448 -0.009186965 0.003807565 -0.000053428 -0.000753762 -0.001962110 -0.000032356 0.000769285 0.001916665 0.000010283 0.000804942 0.001880021 -0.000009526 -0.000675428 -0.001893080 -0.000009858 -0.000750032 -0.001917865 0.000010992 0.000768704 0.001950215 -0.000053667 0.000727047 0.001886175 -0.000073493 -0.000763451 -0.001910418 -0.000065812 -0.000740086 -0.001976463 -0.000045056 0.000788952 0.001916890 -0.000096205 -0.000376486 -0.001808193 -0.000079885 0.000963913 0.001617863 0.000026523 -0.000792366 -0.001909952 0.000047080 0.000732232 0.001971568 0.000376799 0.000682580 0.001504533 0.000379235 -0.000544611 -0.001604526 0.000002463 0.000916488 0.002048686 -0.000037661 -0.000736520 -0.002169809 -0.000752590 0.003112407 -0.001890267 -0.000774574 0.003538859 -0.000731781 -0.000841690 0.000483268 0.001162851 -0.000843095 -0.000434236 -0.001150620 0.003643247 0.003456720 -0.003842006 0.003692274 0.005120107 0.000329288 -0.000486284 0.005612760 0.003918668 0.006364834 -0.003108822 0.001177589 -0.000564083 0.001391072 -0.006732892 0.002920760 -0.003630486 0.001417311 0.004014915 0.004186120 -0.001714523 -0.000965378 0.003497979 -0.001384953 0.000975774 -0.004949257 0.001962257 -0.001627896 0.004678419 -0.001851459 -0.002496507 -0.003643975 0.001481536 -0.005039403 0.002094779 -0.000774620 0.017469386 0.004592501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -970.739534015563 -970.739534782254 -0.000000766690 -970.740071812911 -0.000537030657 -970.740074265529 -0.000002452618 -970.740073664441 0.000000601087 -970.740074448083 -0.000000783642 -970.740074463901 -0.000000015818 -970.740074464232 -0.000000000331 -970.740074464313 -0.000000000081 -970.740074464319 -0.000000000005 -970.740074464 10 9.653989281398e+02 -5.643589388008e+03 2.012258021129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 402653184 MDV= 402458043 LenX= 402458043 LenY= 402362738 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.785377 -9.961108 -9.951763 -9.913748 -9.910008 -9.907986 -9.907617 -9.902190 -9.901936 -9.900395 -9.899830 -9.896265 -9.895982 -9.895871 -9.890177 -9.887584 -9.885656 -9.885108 -9.884581 -9.883693 -9.883228 -9.882764 -9.882495 -9.876994 -0.961250 -0.789224 -0.743770 -0.733707 -0.724920 -0.711501 -0.698662 -0.689686 -0.670031 -0.661158 -0.647554 -0.628566 -0.599847 -0.570412 -0.563756 -0.542354 -0.535862 -0.529261 -0.520173 -0.512678 -0.506997 -0.504773 -0.474015 -0.457988 -0.447340 -0.440059 -0.426391 -0.415430 -0.412237 -0.399303 -0.396666 -0.386391 -0.379410 -0.378934 -0.375657 -0.369578 -0.365063 -0.359637 -0.358525 -0.356355 -0.346649 -0.341722 -0.336472 -0.330943 -0.323652 -0.317852 -0.313094 -0.302212 -0.301272 -0.300172 -0.293074 -0.290188 -0.287758 -0.282298 -0.281149 -0.278842 -0.274724 -0.273914 -0.272703 -0.270510 -0.268761 -0.262741 -0.249600 -0.242956 -0.207156 -0.177468 -0.065505 -0.031042 -0.005391 0.053120 0.057820 0.078672 0.083463 0.086182 0.087784 0.092460 0.095995 0.107226 0.110353 0.112206 0.121239 0.121550 0.125916 0.133881 0.135608 0.135971 0.140509 0.143467 0.145956 0.147695 0.148432 0.152030 0.156210 0.160032 0.162714 0.164414 0.173241 0.177391 0.179550 0.181946 0.184422 0.186728 0.189784 0.192651 0.193903 0.195004 0.199260 0.200355 0.201363 0.212785 0.216792 0.219497 0.222925 0.225335 0.231842 0.235841 0.236661 0.241831 0.245027 0.247644 0.249935 0.256442 0.258655 0.262563 0.267047 0.272072 0.281238 0.282068 0.283562 0.294424 0.298307 0.300666 0.306000 0.308650 0.310379 0.310428 0.311333 0.319967 0.323677 0.327012 0.331819 0.335034 0.346364 0.354837 0.358177 0.359352 0.362467 0.367767 0.368659 0.368863 0.376400 0.383570 0.385934 0.387487 0.388578 0.392482 0.403194 0.409712 0.410159 0.414111 0.419988 0.424012 0.425543 0.428211 0.435147 0.445670 0.451110 0.452150 0.454348 0.464416 0.475911 0.482711 0.487677 0.489119 0.501866 0.507021 0.507895 0.517496 0.519278 0.536780 0.538075 0.549544 0.554749 0.562428 0.565292 0.570441 0.577790 0.598507 0.605207 0.622907 0.635847 0.650370 0.671581 0.708499 0.713755 0.748285 0.765876 0.769684 0.796450 0.823453 0.832282 0.839361 0.847347 0.870905 0.890164 0.907477 0.912968 0.923062 0.943002 0.944775 0.956746 0.965157 0.966239 0.970513 0.973532 0.980169 0.988717 0.999275 0.999535 1.000331 1.006488 1.025803 1.026271 1.032452 1.048523 1.063667 1.072405 1.083397 1.085722 1.107356 1.107764 1.110244 1.114072 1.142847 1.143225 1.149179 1.155764 1.167612 1.174289 1.177724 1.180297 1.182123 1.185857 1.192925 1.203123 1.204786 1.231052 1.245016 1.271197 1.296779 1.310135 1.341743 1.375943 1.379932 1.430962 1.451325 1.477531 1.511639 1.572805 1.807455 22.264205 22.467419 22.480169 22.515783 22.549339 22.554921 22.572419 22.574836 22.586405 22.597469 22.619954 22.640793 22.658572 22.672511 22.680674 22.684067 22.689387 22.694226 22.695746 22.696567 22.749448 22.766862 22.792956 41.571062 29.116060 15.956696 15.958738 15.954106 15.953705 15.954294 15.954426 15.955950 15.954516 15.956063 15.954703 15.958431 15.956714 15.953045 15.958091 15.958083 15.958110 15.958935 15.958112 15.958162 15.958131 15.958251 15.958103 15.957731 2.524713 1.500251 1.505435 1.370137 1.348100 1.380533 1.540082 1.443856 1.530935 1.588573 1.560826 1.523990 1.508479 1.485765 1.550991 1.573214 1.365888 1.444148 1.267256 1.195911 1.248920 1.247900 1.513950 1.315993 1.269047 0.893321 0.830202 0.869607 1.416917 0.915104 1.280401 1.280879 0.969298 1.079184 1.274889 1.249572 1.209808 1.217689 1.018653 1.335120 0.963811 1.295538 1.264859 1.052248 1.381642 1.249892 1.135948 1.415406 1.121689 1.360221 1.524550 1.084739 1.217002 1.475185 1.062799 1.206540 1.044352 1.222717 1.860485 1.028519 1.005828 1.256272 1.578646 1.275087 1.322277 1.528521 1.398073 1.557388 1.386647 2.007302 1.716952 0.996631 1.089157 0.943041 1.042180 0.953239 1.082044 1.092809 1.130983 1.199409 1.072442 1.151939 1.176144 1.299862 1.601680 1.174290 1.123210 1.152607 1.254273 1.127045 1.152168 1.187907 1.123373 1.275350 1.300340 1.076532 1.306013 1.378988 1.125313 0.990800 1.366040 1.074313 1.100075 1.328511 1.074106 1.319806 1.159270 1.461386 1.111325 1.316184 1.454909 1.329887 1.322602 1.131130 1.580443 1.373905 1.578204 1.265902 1.256738 1.690836 1.285216 1.577945 1.451535 1.217281 1.527294 1.501763 1.260822 1.543602 1.165412 1.659787 1.106818 1.654042 1.093475 1.135426 1.293675 1.263020 1.241773 1.310543 1.546968 1.737452 1.859771 1.369337 1.752189 1.597050 1.450442 1.865219 1.775221 1.593867 1.386631 1.579649 1.835453 1.714006 1.467633 1.701008 1.465411 1.995488 1.783251 1.503705 1.975262 1.450101 2.359322 2.221216 1.484994 2.507873 2.318679 2.238151 1.439014 2.071926 1.914289 2.206012 2.030581 2.210685 1.453008 2.383175 2.698669 2.661268 1.381101 2.526354 2.799937 2.379521 1.306388 1.353293 1.208268 1.141485 2.164917 2.570086 2.193769 1.925269 2.125653 2.492163 2.407600 2.624876 2.726535 2.434930 2.409627 2.166160 2.252605 2.051986 1.976827 2.277795 3.050927 2.766691 3.035444 2.889806 2.912496 2.975102 2.988268 2.720017 3.051759 3.086500 2.985397 2.363688 3.032413 3.061052 2.961466 2.972329 3.014444 2.979642 2.426990 3.042841 3.041369 3.079370 3.078578 2.999913 2.439389 2.976469 2.944510 2.593163 2.577332 2.579116 2.558754 2.601845 2.752945 2.717227 2.558000 2.542428 2.555482 2.677009 2.616756 2.597477 2.548745 2.548241 2.610205 2.744693 2.851732 2.631791 2.742612 2.671334 2.867923 2.706798 2.711991 2.875246 2.854235 2.749761 2.848395 2.852177 2.913757 2.847114 2.848559 5.350467 57.411314 57.406923 57.415184 57.414233 57.413760 57.408177 57.402519 57.414757 57.401817 57.411971 57.407297 57.400706 57.392000 57.383734 57.376987 57.398350 57.377043 57.373768 57.374580 57.402418 57.399686 57.389489 57.377064 105.841807 9.653989281398D+02 PT3671.200S 2018-04-15T10:05:49.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|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 1.13229 0.85936 0.94309 0.90042 0.97917 1.18230 1.28883 0.15315 0.36875 0.44609 1.17429 0.81419 0.72383 0.61181 0.86756 0.88413 0.90952 0.05119 0.15210 0.20712 1.17429 0.81420 0.72381 0.61235 0.86723 0.88422 0.90996 0.05093 0.15141 0.20751 1.17429 0.81420 0.72391 0.61167 0.86755 0.88411 0.90958 0.05096 0.15188 0.20695 1.17429 0.81419 0.72365 0.61281 0.86736 0.88428 0.90984 0.05064 0.15195 0.20554 1.17429 0.81420 0.72396 0.61128 0.86754 0.88408 0.90948 0.05033 0.15190 0.20525 1.17429 0.81420 0.72387 0.61416 0.86527 0.88445 0.91171 0.04635 0.14884 0.20688 1.17429 0.81420 0.72430 0.61046 0.86756 0.88418 0.90966 0.04701 0.15054 0.19985 1.17428 0.81423 0.72273 0.61367 0.86673 0.88691 0.91153 0.05877 0.14848 0.19308 1.17430 0.81422 0.72532 0.60498 0.86630 0.88371 0.90956 0.04075 0.14628 0.19485 1.17427 0.81416 0.72393 0.62340 0.85787 0.88773 0.92488 0.05636 0.14254 0.20226 1.17429 0.81427 0.72485 0.59916 0.86119 0.88703 0.91181 0.04692 0.14868 0.19187 1.17441 0.81407 0.74779 0.62939 0.78354 0.86028 0.94620 0.05488 0.12360 0.20299 1.17423 0.81433 0.72649 0.67251 0.89149 0.90807 0.91909 0.16908 0.20491 0.23005 1.17441 0.81397 0.77796 0.27805 0.79589 0.93192 0.83009 -0.07685 -0.05910 0.15359 1.17426 0.81398 0.74371 0.57304 0.91677 0.91962 0.82109 0.14824 0.24354 0.25148 1.17434 0.81382 0.75743 0.41985 0.92998 0.90089 0.78849 -0.08707 -0.22242 0.14039 1.17428 0.81408 0.74640 0.52912 0.94814 0.89359 0.81646 0.06327 0.13486 0.25676 1.17430 0.81385 0.75467 0.42610 0.92520 0.89915 0.80603 -0.07601 -0.23222 0.13760 1.17435 0.81394 0.75095 0.55584 0.92993 0.91395 0.78238 0.10210 0.15851 0.23052 1.17435 0.81400 0.75337 0.52716 0.93022 0.91120 0.79050 0.08303 0.18982 0.24089 1.17436 0.81400 0.75438 0.52444 0.92115 0.92136 0.78609 0.07003 0.20194 0.24209 1.17438 0.81412 0.75462 0.51967 0.94196 0.90032 0.77936 0.06174 0.07849 0.21912 1.17436 0.81414 0.75259 0.51982 0.94573 0.89438 0.78801 0.14725 0.00807 0.21073 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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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|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 1.13233 0.85935 0.94394 0.90910 0.96061 1.17998 1.28901 0.16454 0.37842 0.44957 1.17431 0.81421 0.72340 0.61920 0.85926 0.88244 0.90925 0.04987 0.15235 0.20171 1.17431 0.81421 0.72341 0.61948 0.85881 0.88269 0.90979 0.04922 0.15180 0.20188 1.17431 0.81421 0.72349 0.61895 0.85921 0.88243 0.90934 0.04951 0.15210 0.20121 1.17431 0.81421 0.72322 0.62022 0.85919 0.88267 0.90955 0.04995 0.15221 0.19959 1.17431 0.81421 0.72355 0.61858 0.85924 0.88230 0.90920 0.04902 0.15222 0.19945 1.17431 0.81421 0.72351 0.62072 0.85662 0.88341 0.91193 0.04533 0.14906 0.20166 1.17431 0.81422 0.72385 0.61781 0.85950 0.88227 0.90917 0.04668 0.15101 0.19397 1.17430 0.81424 0.72255 0.62141 0.85703 0.88470 0.91169 0.05834 0.14872 0.18210 1.17432 0.81423 0.72486 0.61178 0.85864 0.88158 0.90881 0.03981 0.14744 0.19185 1.17427 0.81417 0.72371 0.62480 0.85068 0.89039 0.92720 0.05079 0.14382 0.20868 1.17431 0.81428 0.72448 0.60701 0.85285 0.88414 0.91155 0.04806 0.14915 0.19093 1.17442 0.81412 0.74485 0.62908 0.77511 0.86192 0.94257 0.04691 0.13216 0.19316 1.17427 0.81436 0.72498 0.68410 0.88409 0.90087 0.91342 0.16937 0.20239 0.22879 1.17446 0.81401 0.77541 0.30641 0.79058 0.91522 0.82597 -0.07772 -0.04715 0.15740 1.17429 0.81400 0.74299 0.58712 0.90800 0.91619 0.81754 0.14210 0.23575 0.25364 1.17437 0.81385 0.75641 0.43812 0.92328 0.89205 0.78669 -0.08842 -0.22889 0.13908 1.17432 0.81411 0.74639 0.54341 0.94012 0.88654 0.80899 0.07309 0.11893 0.25613 1.17434 0.81387 0.75434 0.44116 0.92202 0.89027 0.80026 -0.07693 -0.24254 0.13576 1.17438 0.81397 0.75007 0.57068 0.91903 0.91065 0.78120 0.10223 0.16590 0.23457 1.17438 0.81403 0.75237 0.54730 0.91856 0.90788 0.78698 0.07787 0.19018 0.24371 1.17439 0.81403 0.75321 0.54505 0.91456 0.91327 0.78290 0.06471 0.20283 0.24537 1.17442 0.81415 0.75450 0.53082 0.93297 0.89398 0.77575 0.07762 0.06744 0.22080 1.17440 0.81416 0.75277 0.53116 0.93785 0.88731 0.78250 0.13715 0.01951 0.21399 0.51389 0.29250 0.51392 0.29254 0.51383 0.29180 0.51387 0.29157 0.51388 0.29278 0.51385 0.29296 0.51383 0.29265 0.51380 0.29256 0.51379 0.29433 0.51382 0.29436 0.51368 0.28977 0.51364 0.29004 0.51368 0.29684 0.51365 0.29697 0.51353 0.29502 0.51350 0.29491 0.51356 0.29895 0.51354 0.29886 0.51180 0.27223 0.51170 0.27243 0.51418 0.29107 0.51420 0.29095 0.51484 0.27992 0.51480 0.28002 0.51097 0.27942 0.51142 0.27353 0.51095 0.27945 0.51168 0.23036 0.51710 0.23227 0.51582 0.25133 0.51604 0.24674 0.51631 0.24750 0.51637 0.25824 0.51628 0.25799 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 C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266844 -0.386010 -0.385612 -0.384759 -0.385111 -0.382074 -0.380771 -0.372793 -0.375085 -0.353337 -0.408517 -0.356762 -0.314289 -0.696625 0.365411 -0.591619 0.393456 -0.362022 0.387448 -0.422682 -0.413251 -0.410315 -0.242450 -0.250800 0.193608 0.193537 0.194372 0.194556 0.193331 0.193196 0.193521 0.193634 0.191880 0.191823 0.196541 0.196316 0.189482 0.189385 0.191452 0.191587 0.187491 0.187600 0.215976 0.215861 0.194750 0.194849 0.205240 0.205179 0.209610 0.215050 0.209600 0.257960 0.250631 0.232855 0.237224 0.236191 0.225396 0.225727 0.00000 6.81783676e-01 4.67846430e-01 -1.98167751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7329 1.1891 -0.5037 2.1612 -152.1587 -143.7045 -150.8855 -4.3826 1.5963 -3.5207 -3.2425 5.2118 -1.9693 -4.3826 1.5963 -3.5207 -311.9929 0.7915 1.0853 -102.4631 0.4853 4.4253 -20.6341 -1.3367 0.0136 39.5413 -47063.9142 -756.3590 -345.0008 -99.9152 245.7107 66.4040 89.1121 227.9931 108.7977 -7878.8112 -8256.0569 -183.4823 -185.3041 80.8808 33.7217 0 -970.7400745 5.161E-9 6.839E-6 -2.410696,3.8748143,-1.4641183,-3.2583291,1.1868472,-2.617559 C01 [X(C23H34O1)] 0.6817837 0.4678464 -0.1981678 @ 0.000012074 0.000015014 -0.000013948 0.000000610 0.000001254 0.000000836 0.000002298 -0.000000037 -0.000000733 0.000001423 -0.000002192 -0.000000136 0.000002394 -0.000000617 0.000001093 0.000000325 0.000002345 0.000000783 -0.000002312 0.000004740 -0.000002205 -0.000000695 -0.000002033 -0.000000413 -0.000011477 -0.000009860 0.000003594 0.000000052 0.000000331 0.000001739 0.000015709 -0.000002707 0.000002866 0.000003898 0.000004527 -0.000003449 -0.000036207 0.000001738 0.000007618 -0.000012999 -0.000003208 0.000003487 -0.000003227 -0.000007944 0.000005485 0.000002327 0.000003415 -0.000002963 0.000001956 0.000029189 -0.000008927 -0.000017980 0.000004742 -0.000002080 0.000013048 -0.000035917 0.000012717 0.000019670 0.000010418 -0.000004016 -0.000016069 0.000004597 -0.000001154 -0.000014943 -0.000009496 0.000003294 0.000020088 -0.000003186 0.000000738 0.000012921 0.000009291 -0.000003950 -0.000000089 -0.000000161 -0.000001956 -0.000000550 0.000000481 0.000000951 0.000000305 0.000000364 0.000001047 0.000000222 -0.000000760 -0.000000544 0.000000253 -0.000000795 -0.000000652 0.000000479 0.000000339 0.000001250 -0.000000721 0.000000269 0.000000910 -0.000000012 -0.000000460 -0.000001538 -0.000000241 -0.000000170 -0.000002079 -0.000000453 0.000000466 0.000001175 0.000000197 0.000000341 0.000000271 0.000000203 0.000000260 -0.000000055 0.000000037 -0.000000971 -0.000001074 0.000000311 0.000000233 0.000002153 0.000002481 0.000002035 -0.000001317 0.000002669 0.000001763 -0.000001001 -0.000000679 0.000001425 0.000001313 -0.000000511 0.000000161 -0.000002505 -0.000002832 -0.000003716 0.000001906 -0.000000824 -0.000004345 0.000001855 0.000000260 -0.000000496 0.000002431 0.000000171 -0.000001148 -0.000000270 -0.000006988 0.000002128 -0.000000179 -0.000000977 0.000001219 -0.000002063 -0.000000362 0.000002389 0.000001788 0.000003504 -0.000002756 0.000001215 0.000000679 0.000001055 -0.000003381 -0.000000303 -0.000002732 0.000001157 0.000012119 -0.000005253 -0.000001404 -0.000003913 -0.000003940 0.000000780 0.000003641 0.000000605 -0.000000416 0.000005090 0.000000188 -0.000000794 -0.000003778 0.000003489 -0.000001377 -0.000002274 -0.000005912 0.000002127 292.2454999999998 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,24,23,11,22,21,20,18,13,16,19,17,15,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3/rA:58OCCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s16;s15;s17;s18s19;s17;s19;s21;s22s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000287471 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H34O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2454999999998 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,24,23,11,22,21,20,18,13,16,19,17,15,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3/rA:58OCCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s16;s15;s17;s18s19;s17;s19;s21;s22s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29717.inp" -scrdir="/scratch/" chk=000287471-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 000287471 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000110 0.000039 0.071084 0.022698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.614552e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1695.1923574860 308 712 308 90 90 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 C23H34O 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 0 292.2454999999998 AuxInfo=1/0/N:14,12,10,8,6,4,2,3,5,7,9,24,23,11,22,21,20,18,13,16,19,17,15,1/CRV:12.3,13.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3/rA:58OCCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s1s11;s12;s1;s15;s16;s15;s17;s18s19;s17;s19;s21;s22s23;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9163332 0.0293441 0.0289707 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112234 LenC2= 13535 LenP2D= 41448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.46D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 252 252 255 255 255 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -970.222177041916 -970.397791015813 -0.175613973897 -970.714301798151 -0.316510782338 -970.713108996491 0.001192801660 -970.739034886573 -0.025925890082 -970.739552597155 -0.000517710582 -970.739591774785 -0.000039177629 -970.739610278955 -0.000018504171 -970.740061541829 -0.000451262873 -970.740063979431 -0.000002437602 -970.740062565209 0.000001414222 -970.740064690522 -0.000002125313 -970.740064735011 -0.000000044489 -970.740064735840 -0.000000000829 -970.740064735879 -0.000000000039 -970.740064735950 -0.000000000071 -970.740064736 16 9.653988655212e+02 -5.643588961310e+03 2.012257673566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 402653184 MDV= 402457523 LenX= 402457523 LenY= 402362218 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= 402652292 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= 490000000 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= 1.96D-14 1.00D-09 XBig12= 6.77D+02 1.59D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 2.72D+02 3.82D+00. 174 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 7.15D-01 8.20D-02. 171 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 2.46D-04 1.55D-03. 79 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 5.20D-08 3.32D-05. 7 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.03D-11 2.32D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 2.29D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 781 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.129 -8.898 230.827 -1.141 0.179 155.868 609.254 -17.645 462.668 -2.959 0.649 268.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5803.700S 2018-04-15T10:30:12.000+02:00 -18.78538 -9.96112 -9.95176 -9.91376 -9.91002 -9.90800 -9.90763 -9.90220 -9.90194 -9.90040 -9.89984 -9.89626 -9.89598 -9.89588 -9.89017 -9.88758 -9.88565 -9.88510 -9.88458 -9.88369 -9.88322 -9.88276 -9.88249 -9.87699 -0.96125 -0.78923 -0.74377 -0.73371 -0.72492 -0.71150 -0.69867 -0.68969 -0.67003 -0.66116 -0.64756 -0.62857 -0.59985 -0.57041 -0.56376 -0.54236 -0.53587 -0.52926 -0.52017 -0.51268 -0.50700 -0.50477 -0.47402 -0.45799 -0.44735 -0.44006 -0.42639 -0.41543 -0.41224 -0.39930 -0.39667 -0.38639 -0.37941 -0.37893 -0.37566 -0.36958 -0.36507 -0.35964 -0.35853 -0.35635 -0.34666 -0.34172 -0.33647 -0.33094 -0.32365 -0.31785 -0.31310 -0.30222 -0.30128 -0.30017 -0.29308 -0.29019 -0.28776 -0.28230 -0.28115 -0.27884 -0.27472 -0.27392 -0.27271 -0.27051 -0.26876 -0.26275 -0.24960 -0.24296 -0.20716 -0.17747 -0.06551 -0.03105 -0.00541 0.05311 0.05782 0.07867 0.08346 0.08618 0.08778 0.09246 0.09599 0.10722 0.11033 0.11219 0.12124 0.12155 0.12591 0.13388 0.13560 0.13597 0.14050 0.14345 0.14596 0.14769 0.14842 0.15202 0.15620 0.16002 0.16271 0.16440 0.17323 0.17739 0.17955 0.18195 0.18442 0.18672 0.18979 0.19264 0.19391 0.19500 0.19926 0.20035 0.20137 0.21279 0.21678 0.21949 0.22291 0.22532 0.23184 0.23584 0.23666 0.24180 0.24501 0.24764 0.24993 0.25643 0.25865 0.26247 0.26703 0.27207 0.28124 0.28206 0.28351 0.29442 0.29830 0.30064 0.30600 0.30865 0.31037 0.31042 0.31133 0.31995 0.32366 0.32702 0.33182 0.33502 0.34639 0.35483 0.35816 0.35935 0.36246 0.36770 0.36867 0.36883 0.37639 0.38356 0.38590 0.38749 0.38855 0.39246 0.40315 0.40969 0.41013 0.41409 0.41998 0.42401 0.42551 0.42819 0.43513 0.44567 0.45110 0.45214 0.45433 0.46439 0.47591 0.48271 0.48768 0.48912 0.50187 0.50702 0.50789 0.51750 0.51927 0.53678 0.53807 0.54955 0.55475 0.56244 0.56529 0.57047 0.57778 0.59851 0.60520 0.62294 0.63585 0.65037 0.67160 0.70849 0.71377 0.74830 0.76590 0.76967 0.79645 0.82348 0.83228 0.83935 0.84734 0.87090 0.89015 0.90746 0.91296 0.92304 0.94300 0.94478 0.95675 0.96516 0.96623 0.97049 0.97348 0.98017 0.98868 0.99928 0.99954 1.00033 1.00647 1.02580 1.02627 1.03246 1.04853 1.06363 1.07237 1.08340 1.08572 1.10736 1.10775 1.11025 1.11408 1.14281 1.14323 1.14918 1.15576 1.16760 1.17428 1.17772 1.18030 1.18212 1.18585 1.19291 1.20313 1.20478 1.23105 1.24501 1.27121 1.29674 1.31013 1.34174 1.37590 1.37992 1.43096 1.45131 1.47751 1.51163 1.57281 1.80745 22.26419 22.46741 22.48017 22.51578 22.54934 22.55491 22.57241 22.57484 22.58639 22.59747 22.61995 22.64079 22.65857 22.67251 22.68067 22.68406 22.68939 22.69423 22.69575 22.69656 22.74943 22.76685 22.79294 41.57106 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 C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266810 -0.386031 -0.385636 -0.384783 -0.385135 -0.382095 -0.380787 -0.372820 -0.375102 -0.353336 -0.408548 -0.356760 -0.314199 -0.696632 0.365258 -0.591620 0.393372 -0.361973 0.387358 -0.422640 -0.413262 -0.410242 -0.242463 -0.250777 0.193616 0.193551 0.194380 0.194570 0.193345 0.193205 0.193536 0.193642 0.191887 0.191837 0.196555 0.196323 0.189497 0.189394 0.191465 0.191593 0.187498 0.187606 0.215986 0.215860 0.194748 0.194850 0.205221 0.205178 0.209609 0.215050 0.209597 0.257977 0.250648 0.232872 0.237240 0.236198 0.225402 0.225727 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 O C C C C C C C C C C C C C C C C C C C C C C C -0.266810 0.001136 0.003315 0.001767 0.002043 0.001628 0.012091 0.006072 0.007956 0.021768 0.023297 0.032838 0.096199 -0.062377 0.365258 -0.333643 0.393372 -0.111325 0.387358 -0.189768 -0.176022 -0.174044 -0.017061 -0.025050 0.00000 -6.82168903e-01 5.07394808e-01 2.13807296e-03 4.13128752e+02 -8.89847936e+00 2.30826655e+02 -1.14057488e+00 1.79017606e-01 1.55868147e+02 -2.1517 -0.0023 0.0014 0.0015 5.2324 13.0962 13.3589 20.9477 27.4470 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 13.0593 13.2926 27.2512 40.4161 47.9338 51.0421 71.7180 79.2845 84.2712 97.9518 109.0171 110.0951 123.5388 134.0676 142.3883 143.9203 149.9850 159.9715 163.1238 190.1254 207.0948 224.9117 235.6731 274.4352 296.6090 335.4426 349.2187 391.0762 404.7119 435.4267 449.6522 475.0550 493.6685 498.7468 515.3863 532.3524 555.6905 619.6395 648.5258 716.8567 722.7471 723.8005 727.5883 737.3614 755.1541 756.6364 758.0021 776.2087 783.6310 812.1119 822.5000 860.7530 864.2062 866.7462 887.0607 901.1790 909.7457 936.3299 946.9969 957.3083 967.0306 975.3583 986.5299 987.3684 989.8805 1000.8468 1014.0581 1021.3645 1031.2412 1034.8195 1047.2909 1068.0313 1072.3979 1080.4422 1082.5726 1083.7614 1100.9624 1122.6867 1125.4779 1148.7712 1163.1641 1167.6863 1172.7129 1182.1915 1200.5741 1203.3509 1224.3262 1230.6749 1240.8642 1248.6603 1255.7128 1257.4365 1270.4608 1272.3327 1279.4767 1280.0628 1284.5787 1286.7222 1292.6886 1296.5394 1301.1114 1302.5706 1303.8840 1325.8556 1343.0107 1353.3818 1354.9657 1356.3157 1357.3644 1359.5263 1378.7669 1388.5026 1412.5874 1421.3098 1440.5200 1460.8940 1461.0364 1461.7573 1463.7695 1464.0585 1466.5223 1468.6900 1471.5803 1475.6431 1476.1736 1479.9166 1483.9899 1487.6066 1490.2864 1492.3723 1515.0970 1577.6558 1605.0469 1643.7203 2944.3890 2949.7570 2949.9504 2951.4735 2951.6716 2953.9036 2954.6436 2958.2906 2962.7754 2966.7857 2969.2675 2971.9004 2982.8151 2985.3680 2989.0539 2993.8531 2994.9554 2999.9929 3002.2475 3008.8233 3018.9426 3028.8313 3037.5418 3044.0771 3063.1968 3068.4329 3070.5220 3117.4573 3123.6187 3126.4457 3141.1742 3150.1908 3160.4600 3167.9482 4.5932 4.6822 4.6442 4.4026 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