Gaussian 09 GINC-KIMIK2075 CBGUSER 000220338 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,20,14,17,21,11,13,8,12,7,10,15,18,9,5,4,19,16,3,6,1,2/CRV:1.3,5.3,13.3,14.3,17.3,22.1/rA:52OO1CCCCCCC3CCCCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s5;s8s9;s3;s12;s15;s6;s9s16;s1s2s6;s16;s16;s21;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s20;s21;s1;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32181.inp" -scrdir="/scratch/" chk=000220338.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 000220338 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 16 16 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 15.9949146 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 20 20 20 21 21 22 22 19 50 19 4 5 7 14 6 8 23 9 12 24 10 17 19 11 25 26 13 27 28 13 18 11 29 30 31 32 15 33 34 35 36 37 38 39 16 40 41 18 20 21 42 43 44 45 46 47 48 22 49 51 52 1.382 0.9926 1.2079 1.5629 1.5729 1.5502 1.5349 1.5574 1.5374 1.1256 1.5146 1.5429 1.1214 1.5463 1.5299 1.5418 1.5317 1.1069 1.1061 1.5327 1.107 1.1081 1.5089 1.3399 1.53 1.1059 1.1114 1.1074 1.1074 1.5302 1.1112 1.1051 1.111 1.1087 1.0987 1.0972 1.0973 1.5523 1.1063 1.1042 1.5127 1.5444 1.5207 1.0963 1.0981 1.1017 1.088 1.0939 1.0955 1.0952 1.3303 1.0918 1.0796 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 12 4 4 4 10 10 17 3 3 3 11 11 25 4 4 4 13 13 27 5 5 13 6 6 6 11 11 29 7 7 7 10 10 31 5 5 5 15 15 33 8 8 8 9 9 35 3 3 3 37 37 38 12 12 12 16 16 40 15 15 15 18 18 20 6 6 6 42 42 43 9 9 16 1 1 2 16 16 16 46 46 47 16 16 22 21 21 51 1 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 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 50 5 7 14 7 14 14 6 8 23 8 23 23 9 12 24 12 24 24 10 17 19 17 19 19 11 25 26 25 26 26 13 27 28 27 28 28 13 18 18 11 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 9 35 36 35 36 36 37 38 39 38 39 39 16 40 41 40 41 41 18 20 21 20 21 21 42 43 44 43 44 44 16 45 45 2 6 6 46 47 48 47 48 48 22 49 49 51 52 52 112.5243 106.5623 108.8612 112.935 108.8566 109.532 109.9713 114.8201 110.1197 106.0523 112.2663 105.2853 107.751 111.2241 111.57 107.8029 112.0211 106.3991 107.5233 110.1821 114.7345 106.4409 111.0188 107.8511 106.2132 112.5372 109.6937 109.8706 109.4233 109.2764 105.8164 110.5518 110.8831 110.329 109.5862 109.7208 105.6547 115.7406 123.7761 120.3303 111.7532 110.1092 109.4489 110.1242 109.4514 105.7745 111.2791 109.6923 110.1544 109.5396 110.243 105.7833 111.8583 109.831 109.835 109.0792 109.7868 106.2929 113.0022 109.8999 109.171 108.2976 110.9221 105.2564 111.7209 111.2964 111.2919 107.7454 107.8638 106.6926 110.6266 110.0654 110.2215 109.3112 110.4561 106.0572 109.4763 109.225 108.9869 108.886 112.2016 108.0152 111.8521 111.9531 110.8587 106.6899 107.6659 107.5778 124.2341 121.4715 114.2916 118.3874 111.2243 130.3807 111.7573 111.2 111.1414 107.497 107.6259 107.41 125.4424 113.4855 121.0713 123.1712 123.6678 113.161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 50 50 5 5 5 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 5 5 5 14 14 14 4 4 4 5 5 5 7 7 7 3 3 3 8 8 8 23 23 23 3 3 3 6 6 6 23 23 23 3 3 12 12 24 24 3 3 3 9 9 9 24 24 24 4 4 4 17 17 17 19 19 19 4 4 4 10 10 10 19 19 19 4 4 10 10 17 17 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 18 18 18 5 5 13 13 6 6 6 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 12 12 12 40 40 40 41 41 41 15 15 20 20 21 21 15 15 15 18 18 18 21 21 21 15 15 18 18 20 20 16 16 49 49 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 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 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 6 8 23 6 8 23 6 8 23 9 12 24 9 12 24 9 12 24 11 25 26 11 25 26 11 25 26 37 38 39 37 38 39 37 38 39 10 17 19 10 17 19 10 17 19 13 27 28 13 27 28 13 27 28 13 18 13 18 13 18 15 33 34 15 33 34 15 33 34 11 29 30 11 29 30 11 29 30 42 43 44 42 43 44 42 43 44 1 2 1 2 1 2 10 31 32 10 31 32 10 31 32 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 16 45 16 45 7 31 32 7 31 32 7 31 32 16 40 41 16 40 41 16 40 41 18 20 21 18 20 21 18 20 21 9 45 9 45 9 45 46 47 48 46 47 48 46 47 48 22 49 22 49 22 49 51 52 51 52 0.1589 179.2653 -168.8482 63.2701 -53.043 -51.5952 -179.4769 64.21 70.848 -57.0337 -173.3468 -57.2336 176.8894 59.0498 -174.4896 59.6334 -58.2061 65.2378 -60.6392 -178.4787 53.8273 -68.2416 175.8346 169.612 47.543 -68.3808 -70.3871 167.5439 51.6201 -60.507 59.985 178.8529 -179.0966 -58.6046 60.2633 61.3131 -178.1948 -59.327 51.8834 -74.2786 168.5622 178.6739 52.5119 -64.6473 -64.3624 169.4756 52.3164 -60.5763 177.6732 60.9715 170.1468 48.3964 -68.3053 54.668 -67.0825 176.2158 50.6157 -133.8803 176.2422 -8.2538 -66.526 108.978 164.3956 43.126 -73.4335 38.959 -82.3106 161.1299 -77.5968 161.1336 44.5741 -53.3524 -176.0755 68.0562 74.8759 -47.8471 -163.7155 -169.1484 68.1285 -47.7399 177.1579 -63.1552 56.9794 51.4297 171.1165 -68.7488 -65.5533 54.1336 174.2682 -70.399 108.569 47.8264 -133.2056 166.9088 -14.1232 -58.254 -179.6275 64.3262 63.9678 -57.4056 -173.4519 179.4029 58.0294 -58.0169 50.3563 -70.7351 174.2956 172.8679 51.7765 -63.1928 -71.5501 167.3585 52.3892 -46.5175 75.4777 -169.4898 137.8119 -100.1929 14.8397 -1.0112 179.6293 174.2963 -5.0632 57.3988 178.8613 -65.1304 -179.8867 -58.4242 57.5841 -64.0084 57.4542 173.4625 -61.3972 59.5114 176.1499 60.3059 -178.7854 -62.1469 176.4043 -62.6871 53.9514 49.8377 168.9772 -73.2241 -71.5177 47.6218 165.4205 172.1535 -68.707 49.0917 -19.9741 159.4264 -139.3227 40.0779 101.1616 -79.4378 53.8507 173.9843 -66.4068 173.3558 -66.5106 53.0983 -64.5569 55.5767 175.1856 113.099 -66.5803 -8.3178 172.0029 -128.3414 51.9793 -179.9401 0.1214 -0.2836 179.778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 16818 LenP2D= 53650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.72D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00127 0.00161 0.00233 0.00444 0.00467 0.00529 0.00582 0.00599 0.00607 0.00945 0.01074 0.01190 0.01553 0.01566 0.01883 0.01898 0.01983 0.02616 0.02909 0.02990 0.03011 0.03141 0.03394 0.03736 0.03921 0.04057 0.04226 0.04366 0.04404 0.04589 0.04692 0.04711 0.04762 0.04876 0.04896 0.05044 0.05174 0.05243 0.05322 0.05439 0.05450 0.05465 0.05503 0.05532 0.05617 0.05688 0.05716 0.05906 0.06052 0.06178 0.06386 0.06969 0.07235 0.07851 0.07903 0.08055 0.08085 0.08108 0.08159 0.08264 0.08314 0.08444 0.09241 0.09561 0.10676 0.11354 0.11997 0.12009 0.12669 0.13342 0.13734 0.14454 0.15244 0.15773 0.15951 0.15969 0.15982 0.15994 0.15999 0.16000 0.16003 0.16011 0.16013 0.16120 0.16261 0.16365 0.16603 0.16965 0.18955 0.19555 0.20955 0.21401 0.22126 0.22566 0.24554 0.24770 0.25389 0.25752 0.25915 0.25972 0.27400 0.27577 0.27950 0.28240 0.28436 0.28558 0.28603 0.28799 0.29321 0.29640 0.30057 0.30162 0.30486 0.30811 0.30940 0.31319 0.31521 0.32490 0.32560 0.32725 0.32757 0.32850 0.32878 0.32919 0.32933 0.32943 0.32998 0.33042 0.33050 0.33133 0.33224 0.33654 0.33828 0.34033 0.34095 0.34142 0.34219 0.34234 0.34357 0.34561 0.34998 0.35664 0.36002 0.37796 0.48421 0.48984 0.55291 0.59633 0.92765 RFO step: Lambda=-3.96361698D-08. 1 2 3 0.00107336 0.00000161 0.00000000 0.00000151 0.00000023 0.00000023 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 2.66426 1.88098 2.36540 2.97672 3.00782 2.94325 2.93779 2.99622 2.92310 2.10065 2.89167 2.93128 2.11005 2.96599 2.93096 2.91024 2.91728 2.10029 2.09077 2.92526 2.09405 2.08962 2.87920 2.57342 2.91585 2.09348 2.09089 2.09281 2.09238 2.91176 2.08937 2.08979 2.10225 2.09094 2.07985 2.08690 2.08788 2.95415 2.09641 2.09419 2.87934 2.94720 2.89416 2.08528 2.08382 2.08080 2.08118 2.09176 2.08911 2.08916 2.56237 2.08566 2.07159 2.07192 1.89213 1.85312 1.89771 1.97952 1.89244 1.91261 1.92541 2.03781 1.93529 1.82760 1.96983 1.81259 1.86140 1.95152 1.97665 1.83379 1.95107 1.86407 1.87757 1.90596 2.02151 1.86870 1.92334 1.87610 1.86183 1.97727 1.89811 1.91488 1.89287 1.91265 1.86451 1.92154 1.92807 1.92991 1.90487 1.91760 1.86084 2.02330 2.14471 2.11241 1.95499 1.90385 1.90229 1.92872 1.89813 1.87391 1.93739 1.91267 1.92477 1.90072 1.93223 1.85400 1.95124 1.92184 1.91704 1.88759 1.91434 1.86982 1.98089 1.87444 1.93367 1.88593 1.92313 1.86052 1.96366 1.94627 1.93125 1.87896 1.86974 1.86959 1.94582 1.91718 1.92286 1.89039 1.91618 1.86957 1.89860 1.90193 1.91332 1.89943 1.97186 1.87762 1.91511 1.95496 1.94436 1.86701 1.88444 1.89502 2.18908 2.07144 2.02066 2.09658 1.96509 2.22142 1.93342 1.93780 1.92816 1.88445 1.88762 1.89077 2.21700 1.98991 2.07627 2.12037 2.11537 2.04744 0.00262 -3.12555 -2.88771 1.10640 -0.89483 -0.85470 3.13940 1.13817 1.29418 -0.99490 -2.99613 -0.97852 3.08141 1.03703 -3.01506 1.04487 -0.99951 1.16560 -1.05766 -3.10204 0.91498 -1.19109 3.05852 2.92259 0.81652 -1.21706 -1.26605 2.91107 0.87749 -0.85810 1.25517 -2.94890 -2.92536 -0.81210 1.26702 1.27547 -2.89445 -0.81534 0.86270 -1.32040 2.88898 3.13565 0.95255 -1.12125 -1.13859 2.96149 0.88770 -1.06504 3.11302 1.05722 2.89434 0.78921 -1.26658 0.91493 -1.19020 3.03719 0.85551 -2.36520 3.09246 -0.12825 -1.14145 1.92102 2.91963 0.82090 -1.23424 0.69614 -1.40259 2.82545 -1.34500 2.83945 0.78431 -0.91591 -3.05680 1.18534 1.32319 -0.81770 -2.85875 -2.93747 1.20483 -0.83622 -2.88054 -0.80972 1.31677 1.22849 -2.98388 -0.85739 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0.00063 0.00047 0.00047 0.00044 0.00044 0.00052 0.00052 -0.00049 -0.00046 -0.00044 -0.00041 -0.00038 -0.00036 -0.00056 -0.00053 -0.00051 -0.00019 -0.00015 -0.00003 -0.00042 -0.00038 -0.00026 0.00017 0.00021 0.00033 -0.00073 -0.00071 -0.00070 -0.00055 -0.00053 -0.00052 -0.00161 -0.00158 -0.00157 -0.00384 -0.00457 -0.00387 -0.00461 -0.00328 -0.00402 0.00017 0.00019 0.00022 0.00015 0.00017 0.00021 0.00015 0.00016 0.00020 -0.00049 -0.00050 -0.00043 -0.00034 -0.00035 -0.00029 -0.00054 -0.00055 -0.00048 -0.00009 -0.00003 -0.00010 -0.00009 -0.00003 -0.00009 -0.00008 -0.00018 -0.00008 -0.00018 0.00008 0.00006 0.00004 0.00007 0.00004 0.00003 -0.00008 -0.00011 -0.00013 0.00004 0.00004 0.00006 0.00008 0.00008 0.00010 0.00003 0.00003 0.00005 0.00033 0.00028 0.00033 0.00030 0.00025 0.00030 0.00030 0.00025 0.00030 -0.00031 -0.00021 -0.00027 -0.00017 -0.00034 -0.00024 0.00003 0.00002 0.00002 -0.00005 -0.00006 -0.00006 0.00001 0.00000 0.00000 -0.00053 -0.00048 -0.00047 -0.00041 -0.00051 -0.00045 0.00006 0.00005 0.00000 -0.00001 2.66430 1.88097 2.36541 2.97681 3.00780 2.94328 2.93777 2.99670 2.92316 2.10066 2.89166 2.93126 2.11006 2.96571 2.93099 2.91017 2.91728 2.10029 2.09079 2.92525 2.09403 2.08960 2.87919 2.57342 2.91583 2.09351 2.09084 2.09280 2.09240 2.91178 2.08938 2.08980 2.10226 2.09095 2.07983 2.08688 2.08787 2.95418 2.09641 2.09419 2.87934 2.94722 2.89416 2.08530 2.08379 2.08081 2.08119 2.09177 2.08913 2.08917 2.56240 2.08566 2.07161 2.07194 1.89216 1.85306 1.89777 1.97968 1.89236 1.91255 1.92537 2.03765 1.93552 1.82750 1.96994 1.81242 1.86144 1.95142 1.97664 1.83376 1.95116 1.86416 1.87754 1.90586 2.02132 1.86807 1.92347 1.87690 1.86189 1.97728 1.89810 1.91486 1.89285 1.91270 1.86449 1.92164 1.92815 1.92992 1.90486 1.91755 1.86071 2.02327 2.14473 2.11243 1.95510 1.90382 1.90235 1.92865 1.89818 1.87380 1.93741 1.91265 1.92478 1.90071 1.93226 1.85398 1.95123 1.92190 1.91703 1.88753 1.91439 1.86977 1.98099 1.87447 1.93361 1.88587 1.92315 1.86048 1.96365 1.94635 1.93122 1.87907 1.86967 1.86950 1.94580 1.91722 1.92284 1.89038 1.91618 1.86958 1.89853 1.90194 1.91331 1.89942 1.97189 1.87766 1.91515 1.95499 1.94433 1.86700 1.88441 1.89504 2.18904 2.07148 2.02066 2.09662 1.96507 2.22141 1.93342 1.93780 1.92817 1.88443 1.88762 1.89076 2.21697 1.98993 2.07628 2.12037 2.11536 2.04745 0.00234 -3.12650 -2.88765 1.10621 -0.89513 -0.85473 3.13912 1.13779 1.29425 -0.99508 -2.99641 -0.97879 3.08111 1.03679 -3.01534 1.04457 -0.99976 1.16546 -1.05783 -3.10215 0.91491 -1.19114 3.05851 2.92244 0.81640 -1.21714 -1.26634 2.91080 0.87726 -0.86033 1.25313 -2.95103 -2.92759 -0.81413 1.26490 1.27341 -2.89632 -0.81729 0.86283 -1.32021 2.88967 3.13609 0.95305 -1.12025 -1.13815 2.96200 0.88870 -1.06445 3.11352 1.05783 2.89483 0.78961 -1.26608 0.91555 -1.18968 3.03782 0.85599 -2.36473 3.09290 -0.12781 -1.14093 1.92154 2.91914 0.82044 -1.23468 0.69572 -1.40298 2.82509 -1.34556 2.83892 0.78380 -0.91610 -3.05695 1.18531 1.32276 -0.81808 -2.85901 -2.93730 1.20504 -0.83589 -2.88127 -0.81043 1.31607 1.22794 -2.98441 -0.85791 -0.80458 1.26626 -2.89042 -0.98604 2.16941 1.05994 -2.06779 3.12325 -0.00449 -1.03180 -3.13194 1.11628 1.07721 -1.02293 -3.05788 3.10659 1.00645 -1.02851 0.86893 -1.21440 3.04333 2.98810 0.90477 -1.12068 -1.26069 2.93916 0.91371 -0.78916 1.28765 -2.96919 2.42998 -1.77640 0.24994 -0.08505 3.12748 2.97349 -0.09717 1.02329 3.13049 -1.12049 -3.13321 -1.02600 1.00620 -1.08055 1.02666 3.05886 -1.08678 1.00883 3.06439 1.03190 3.12751 -1.10011 3.06552 -1.12205 0.93350 0.83387 2.90231 -1.33016 -1.27749 0.79095 2.84167 2.96972 -1.24503 0.80569 -0.27167 2.80082 -2.34169 0.73080 1.85715 -1.35354 1.03813 3.13181 -1.05323 3.10602 -1.08349 1.01465 -1.03503 1.05865 -3.12639 1.96376 -1.17902 -0.15674 2.98367 -2.25358 0.88683 3.13876 0.00208 -0.00160 -3.13827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000006 0.007675 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.647529e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 20 20 20 21 21 22 22 19 50 19 4 5 7 14 6 8 23 9 12 24 10 17 19 11 25 26 13 27 28 13 18 11 29 30 31 32 15 33 34 35 36 37 38 39 16 40 41 18 20 21 42 43 44 45 46 47 48 22 49 51 52 1.4099 0.9954 1.2517 1.5752 1.5917 1.5575 1.5546 1.5855 1.5468 1.1116 1.5302 1.5512 1.1166 1.5695 1.551 1.54 1.5438 1.1114 1.1064 1.548 1.1081 1.1058 1.5236 1.3618 1.543 1.1078 1.1065 1.1075 1.1072 1.5408 1.1056 1.1059 1.1125 1.1065 1.1006 1.1043 1.1049 1.5633 1.1094 1.1082 1.5237 1.5596 1.5315 1.1035 1.1027 1.1011 1.1013 1.1069 1.1055 1.1055 1.3559 1.1037 1.0962 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 12 4 4 4 10 10 17 3 3 3 11 11 25 4 4 4 13 13 27 5 5 13 6 6 6 11 11 29 7 7 7 10 10 31 5 5 5 15 15 33 8 8 8 9 9 35 3 3 3 37 37 38 12 12 12 16 16 40 15 15 15 18 18 20 6 6 6 42 42 43 9 9 16 1 1 2 16 16 16 46 46 47 16 16 22 21 21 51 1 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 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 50 5 7 14 7 14 14 6 8 23 8 23 23 9 12 24 12 24 24 10 17 19 17 19 19 11 25 26 25 26 26 13 27 28 27 28 28 13 18 18 11 29 30 29 30 30 10 31 32 31 32 32 15 33 34 33 34 34 9 35 36 35 36 36 37 38 39 38 39 39 16 40 41 40 41 41 18 20 21 20 21 21 42 43 44 43 44 44 16 45 45 2 6 6 46 47 48 47 48 48 22 49 49 51 52 52 108.4111 106.1758 108.7307 113.4179 108.429 109.5843 110.3181 116.7577 110.8838 104.7137 112.8629 103.8538 106.6504 111.8139 113.2537 105.0687 111.7881 106.8032 107.5766 109.2037 115.8239 107.0687 110.1992 107.4926 106.6751 113.289 108.7535 109.7143 108.4534 109.5868 106.8285 110.0963 110.4704 110.5755 109.1409 109.8706 106.6186 115.9264 122.8831 121.0324 112.0127 109.0826 108.9935 110.5076 108.7548 107.3673 111.0045 109.5882 110.2814 108.9033 110.7088 106.2265 111.7976 110.1132 109.8383 108.1507 109.6834 107.1326 113.4969 107.3974 110.7913 108.0555 110.1871 106.6 112.5094 111.5131 110.6522 107.6563 107.1281 107.1196 111.487 109.8464 110.1718 108.3116 109.789 107.1183 108.7817 108.9726 109.6251 108.8291 112.9791 107.5795 109.7279 112.0108 111.4039 106.972 107.9703 108.5769 125.4252 118.6845 115.7755 120.1254 112.5913 127.2781 110.777 111.0275 110.4753 107.9709 108.1529 108.3331 127.0246 114.0137 118.9617 121.4884 121.2016 117.3095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 50 50 5 5 5 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 5 5 5 14 14 14 4 4 4 5 5 5 7 7 7 3 3 3 8 8 8 23 23 23 3 3 3 6 6 6 23 23 23 3 3 12 12 24 24 3 3 3 9 9 9 24 24 24 4 4 4 17 17 17 19 19 19 4 4 4 10 10 10 19 19 19 4 4 10 10 17 17 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 18 18 18 5 5 13 13 6 6 6 29 29 29 30 30 30 5 5 5 33 33 33 34 34 34 12 12 12 40 40 40 41 41 41 15 15 20 20 21 21 15 15 15 18 18 18 21 21 21 15 15 18 18 20 20 16 16 49 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 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 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 6 8 23 6 8 23 6 8 23 9 12 24 9 12 24 9 12 24 11 25 26 11 25 26 11 25 26 37 38 39 37 38 39 37 38 39 10 17 19 10 17 19 10 17 19 13 27 28 13 27 28 13 27 28 13 18 13 18 13 18 15 33 34 15 33 34 15 33 34 11 29 30 11 29 30 11 29 30 42 43 44 42 43 44 42 43 44 1 2 1 2 1 2 10 31 32 10 31 32 10 31 32 9 35 36 9 35 36 9 35 36 8 35 36 8 35 36 16 45 16 45 7 31 32 7 31 32 7 31 32 16 40 41 16 40 41 16 40 41 18 20 21 18 20 21 18 20 21 9 45 9 45 9 45 46 47 48 46 47 48 46 47 48 22 49 22 49 22 49 51 52 51 0.1503 -179.0806 -165.4534 63.3921 -51.2701 -48.9709 179.8746 65.2124 74.1508 -57.0037 -171.6659 -56.0648 176.5518 59.4174 -172.75 59.8667 -57.2677 66.7841 -60.5992 -177.7336 52.4244 -68.2445 175.24 167.4519 46.783 -69.7325 -72.5391 166.7919 50.2765 -49.1654 71.9158 -168.9596 -167.611 -46.5298 72.5948 73.0789 -165.8399 -46.7153 49.4288 -75.6536 165.5266 179.6593 54.5769 -64.2429 -65.2366 169.681 50.8613 -61.0225 178.3627 60.5743 165.8332 45.2184 -72.57 52.4215 -68.1933 174.0183 49.0174 -135.5159 177.1849 -7.3484 -65.4003 110.0664 167.2826 47.0342 -70.7167 39.8858 -80.3627 161.8864 -77.0631 162.6885 44.9376 -52.4777 -175.1415 67.9149 75.813 -46.8509 -163.7944 -168.3047 69.0315 -47.9121 -165.0428 -46.3935 75.4453 70.3872 -170.9634 -49.1247 -46.0071 72.6423 -165.519 -56.2761 124.56 60.952 -118.2119 179.1372 -0.0268 -59.1278 -179.4577 63.9456 61.7109 -58.619 -175.2157 177.9861 57.6561 -58.9406 49.814 -69.5518 174.3949 171.2253 51.8595 -64.1938 -72.2015 168.4327 52.3794 -45.2103 73.7787 -170.1167 139.2324 -101.7786 14.326 -4.8684 179.2015 170.373 -5.557 58.6253 179.3606 -64.2017 -179.5235 -58.7882 57.6495 -61.9061 58.8293 175.267 -62.2707 57.7991 175.5727 59.119 179.1888 -63.0376 175.6397 -64.2904 53.4831 47.7584 166.2739 -76.2315 -73.212 45.3035 162.7982 170.1354 -71.3491 46.1456 -15.5477 160.4875 -134.1535 41.8817 106.4265 -77.5383 59.4787 179.4381 -60.347 177.9645 -62.0761 58.1388 -59.3034 60.656 -179.1291 112.5458 -67.5253 -8.9535 170.9754 -129.0916 50.8372 179.8342 0.1164 -0.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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-0.14208 -0.09499 -0.27020 0.77392 -0.62799 0.83970 0.29144 0.30102 -0.37295 0.26582 0.03288 -0.10149 -0.16776 -0.05538 0.19022 -0.07742 0.31274 0.40726 -0.03703 -0.13611 -0.16524 -0.22794 0.19799 -0.01047 0.83949 -0.11141 0.01784 -0.09504 0.16300 -0.01818 -0.66811 0.08346 -0.51020 -0.25767 -0.30826 0.50635 -0.35073 -0.14405 0.23027 0.36553 -0.13298 -0.90580 -0.36511 -1.04173 -0.40494 0.79706 -0.28069 0.23007 -0.32718 0.46601 0.59835 0.06608 0.60984 -0.88417 1.12283 -0.82815 -0.21863 -0.62243 0.21430 0.93486 0.81881 -2.35379 -0.63417 -0.07294 1.32063 -0.27603 0.04470 -0.18206 0.09765 0.02390 -0.04320 -0.04391 0.00128 -0.01880 -0.05653 -0.01058 -0.00632 -0.00850 0.01274 -0.03401 -0.01737 -0.00102 -0.05041 -0.06635 -0.04092 0.07128 -0.03314 -0.06871 -0.01828 -0.01514 0.00268 0.00247 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 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 H 1S 2S 24 H 1S 2S 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 1 -0.7757 1.2615 1.4657 2.0836 -138.5654 -135.2578 -132.6926 3.0229 5.3709 -4.3710 -3.0601 0.2475 2.8126 3.0229 5.3709 -4.3710 -6.5094 -10.0859 12.4428 -3.6126 29.3137 48.4895 17.2896 -8.4141 14.5850 -23.0090 -7067.6747 -1603.0521 -1023.1957 4.2902 192.5487 24.2329 -0.3097 54.6389 -12.4471 -1482.7485 -1313.5226 -428.2608 -129.0757 63.2323 -46.2784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,20,14,17,21,11,13,8,12,7,10,15,18,9,5,4,19,16,3,6,1,2/CRV:1.3,5.3,13.3,14.3,17.3,22.1/rA:52OO1CCCCCCC3CCCCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s5;s8s9;s3;s12;s15;s6;s9s16;s1s2s6;s16;s16;s21;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s20;s21;s1;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5947069 0.1651707 0.1545146 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= 270 270 271 271 271 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 16711 LenP2D= 53160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.80D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 268 268 268 271 271 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.729587492527 -928.834445701112 -0.104858208585 -929.193314508151 -0.358868807039 -929.126352730760 0.066961777391 -929.281900393866 -0.155547663106 -929.286008141996 -0.004107748130 -929.286260904785 -0.000252762789 -929.286335317089 -0.000074412305 -929.286339515257 -0.000004198168 -929.286693603965 -0.000354088708 -929.286699619702 -0.000006015737 -929.286698247104 0.000001372598 -929.286699929101 -0.000001681997 -929.286699953308 -0.000000024207 -929.286699955998 -0.000000002690 -929.286699956456 -0.000000000458 -929.286699956457 0.000000000000 -929.286699956480 -0.000000000023 -929.286699956 18 9.253203061876e+02 -6.163969447877e+03 2.308423690722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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. -3.05194740e-01 4.96311115e-01 5.76666279e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003596521 0.009473168 0.029368149 0.028357333 -0.045852382 -0.046031725 0.002311302 0.001821594 0.009508498 -0.002428616 -0.002749217 0.005956998 -0.002978939 0.003738374 0.003389623 0.014764851 -0.006112903 0.001389599 -0.004522823 0.003714145 -0.000076799 0.005407656 -0.004546002 -0.001502582 0.012023776 -0.005291128 0.002036031 0.004966185 0.005054840 0.009066794 0.002084020 0.007615278 -0.001952540 0.000060894 0.006660416 0.000440928 -0.000617162 -0.010813571 -0.000731353 -0.000733039 0.001369684 -0.005975644 -0.000418256 0.001312017 0.001765347 -0.003239064 0.001198659 0.004179113 -0.004725852 0.001597810 -0.011704151 -0.017908702 0.006184992 -0.001942406 -0.023239395 0.036098067 0.026725674 -0.000834466 -0.002617116 0.000023058 -0.005956807 -0.001299917 0.020339076 0.007760252 -0.000339501 -0.023309353 -0.001524288 0.001389450 -0.007682397 0.002334056 0.001630854 -0.003757119 0.001165045 -0.002009902 0.002274255 -0.000577213 0.000119094 -0.000919821 0.000285308 -0.000176673 0.000961920 0.000057967 -0.000706334 0.002006572 0.001077772 -0.000724766 -0.001930172 -0.002544100 0.000458883 -0.003656108 0.000360816 -0.000158479 0.000248175 -0.000158248 0.000698899 -0.000099100 -0.002349656 -0.002042725 0.004869849 0.000244054 0.000199855 0.001028269 0.003609101 0.001371820 0.000756139 -0.002078872 0.001398373 0.000816308 -0.005850872 0.002865564 -0.000311018 -0.001456909 -0.002298598 -0.003042291 -0.000827642 0.003324823 -0.001006954 0.000634953 -0.002313078 0.001404282 -0.002444555 0.001693224 -0.001425275 0.005880975 0.001245940 0.001048654 -0.000519553 -0.002895184 -0.000632818 0.007188531 -0.002874512 -0.000986680 0.001560662 -0.008441286 -0.002392881 -0.005632738 0.006323956 0.001174013 -0.002250216 -0.004657764 -0.004883367 0.002843443 -0.002349762 0.006133067 -0.006080372 0.004284755 -0.001888750 0.000162850 -0.001872154 -0.004599681 -0.007708058 0.007215827 -0.008600755 0.008061132 -0.006917405 0.004131349 0.046031725 0.008882459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -929.302087906349 -929.302121666779 -0.000033760431 -929.302509487446 -0.000387820666 -929.302512876269 -0.000003388823 -929.302510939456 0.000001936813 -929.302514552760 -0.000003613304 -929.302514807317 -0.000000254557 -929.302514818486 -0.000000011169 -929.302514818774 -0.000000000288 -929.302514818803 -0.000000000030 -929.302514818820 -0.000000000017 -929.302514819 11 9.243630325346e+02 -6.107554764200e+03 2.280782487876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807921 -18.764367 -10.030786 -9.929602 -9.912451 -9.910068 -9.900784 -9.898334 -9.898170 -9.896995 -9.895692 -9.891939 -9.891145 -9.888226 -9.887893 -9.886623 -9.884335 -9.883210 -9.882349 -9.881374 -9.879942 -9.873469 -1.013965 -0.932047 -0.783603 -0.761468 -0.730878 -0.713031 -0.685653 -0.679622 -0.656568 -0.648460 -0.619404 -0.607905 -0.601193 -0.587917 -0.556811 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2.003946 2.385055 2.146864 2.168394 2.334804 2.217507 2.160441 2.297443 2.217333 2.766498 2.490186 2.526504 2.449358 2.645600 2.570071 2.788985 2.605727 2.759769 2.640689 2.710348 3.050369 2.962354 2.997800 2.926459 2.934078 2.909043 3.049880 2.986303 3.090547 2.919915 2.979737 2.870901 2.863318 2.713428 2.822260 2.731362 2.753438 2.879623 2.673358 2.787682 2.765317 2.772290 2.700212 2.727253 2.864842 2.738017 2.743127 2.767750 2.780387 2.957832 2.699394 2.816414 2.770467 2.843768 2.828673 2.902714 2.947252 2.878794 2.993696 2.936392 2.911856 2.895725 3.289838 3.134027 3.244473 3.563629 4.579901 5.202886 57.409924 57.398059 57.402829 57.413259 57.410257 57.411289 57.410807 57.406843 57.394155 57.396788 57.400110 57.394008 57.383006 57.384162 57.383887 57.395090 57.396491 57.407823 57.395385 57.405287 105.852987 105.840113 9.243630325346D+02 PT15483S Wed Dec 6 02:06:50 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 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 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 H 1S|2S|24 H 1S|2S|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 1.13229 0.85944 0.94711 0.87917 1.20289 1.19773 1.07025 0.44296 0.42476 0.27974 1.13244 0.85921 0.97202 0.83266 1.07348 1.07903 1.26307 0.32471 0.26374 0.39595 1.17436 0.81381 0.71672 0.55602 0.85411 0.86094 0.85916 -0.04013 -0.05294 -0.19113 1.17432 0.81391 0.71277 0.66546 0.84237 0.87166 0.90196 -0.02948 0.03259 0.18018 1.17430 0.81385 0.71587 0.66631 0.87601 0.86633 0.88733 0.09292 0.02579 0.17766 1.17432 0.81379 0.72259 0.55863 0.86065 0.85678 0.88101 0.00413 -0.05248 -0.07281 1.17427 0.81412 0.72044 0.66019 0.88414 0.88821 0.89810 0.11242 0.16539 0.20475 1.17423 0.81411 0.71730 0.66605 0.88744 0.88664 0.90356 0.13862 0.15264 0.17757 1.17438 0.81384 0.75082 0.36814 0.93312 0.88273 0.77070 -0.18188 -0.21356 0.13362 1.17427 0.81414 0.72035 0.65817 0.89524 0.85047 0.92387 0.16104 0.06038 0.22000 1.17425 0.81417 0.71874 0.64248 0.86644 0.89186 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0.51574 0.25746 0.51589 0.27690 0.50945 0.24687 0.51432 0.28237 0.51652 0.26761 0.51341 0.26638 0.51817 0.25802 0.51116 0.27486 0.51452 0.25462 0.52007 0.27169 0.51578 0.25241 0.51555 0.26624 0.51467 0.27531 0.51666 0.27999 0.51413 0.26123 0.51255 0.23282 0.51732 0.26934 0.52223 0.22666 0.51630 0.26763 0.51476 0.26157 0.51462 0.25697 0.52001 0.25537 0.47267 0.15155 0.52100 0.26925 0.51886 0.25921 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.436338 -0.196311 0.449092 -0.165749 -0.296388 0.253385 -0.522023 -0.518166 0.568085 -0.477945 -0.461625 -0.510298 -0.676635 -0.821524 -0.533119 0.297714 -0.794577 -0.588536 0.075554 -0.790617 -0.108876 -0.585767 0.248703 0.224373 0.207065 0.223776 0.235424 0.226804 0.207210 0.243676 0.203316 0.215871 0.220216 0.223808 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1.09116 1.09433 1.10992 1.12675 1.12960 1.13947 1.14564 1.15198 1.15419 1.17535 1.18203 1.18715 1.19173 1.20878 1.22730 1.24059 1.25237 1.26934 1.27489 1.28861 1.30501 1.33281 1.33957 1.36754 1.38140 1.39849 1.43103 1.44105 1.45905 1.48889 1.51340 1.55686 1.63892 1.64292 1.75417 22.39816 22.45746 22.49692 22.56083 22.59078 22.60537 22.61352 22.62788 22.64089 22.67229 22.68584 22.69005 22.69985 22.70289 22.70912 22.72300 22.74401 22.75472 22.78026 22.81257 41.47186 41.55572 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 H 1S 2S 24 H 1S 2S 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 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 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 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 H 1S|2S|24 H 1S|2S|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 1.13236 0.85936 0.95231 0.89304 1.21215 1.17890 1.05330 0.44922 0.41462 0.28777 1.13253 0.85915 0.97638 0.85145 1.04849 1.08428 1.24425 0.29920 0.32052 0.40498 1.17440 0.81380 0.71508 0.57659 0.84587 0.85486 0.85090 -0.04843 -0.06051 -0.15101 1.17435 0.81393 0.71209 0.68293 0.83001 0.86440 0.91145 -0.02995 0.02937 0.15317 1.17433 0.81385 0.71568 0.67610 0.86962 0.85953 0.88617 0.08561 0.02929 0.15734 1.17438 0.81380 0.72093 0.58170 0.85513 0.84724 0.86969 -0.00069 -0.04624 -0.05407 1.17429 0.81412 0.72045 0.66660 0.87798 0.88620 0.89555 0.11533 0.16725 0.20197 1.17426 0.81412 0.71773 0.67160 0.88069 0.88153 0.90423 0.13109 0.14429 0.18717 1.17444 0.81388 0.75087 0.39705 0.92373 0.87534 0.76043 -0.18524 -0.19618 0.14676 1.17430 0.81414 0.72127 0.66707 0.89796 0.84024 0.91615 0.16036 0.06889 0.19472 1.17427 0.81418 0.71944 0.64602 0.86010 0.88626 0.91487 0.06873 0.15044 0.21101 1.17424 0.81412 0.71722 0.66541 0.85818 0.88793 0.92581 0.07815 0.18329 0.21486 1.17426 0.81412 0.71926 0.69475 0.87883 0.89059 0.90581 0.16529 0.18031 0.23793 1.17421 0.81416 0.71716 0.75874 0.92231 0.92090 0.87477 0.23695 0.24917 0.17428 1.17431 0.81411 0.72020 0.67823 0.88207 0.88319 0.88435 0.14673 0.15545 0.17022 1.17435 0.81393 0.72797 0.53099 0.86607 0.86232 0.86109 -0.04896 -0.05506 -0.00985 1.17421 0.81425 0.72003 0.73393 0.93295 0.92905 0.85688 0.24138 0.23456 0.14761 1.17440 0.81389 0.73841 0.63999 0.91342 0.89357 0.79270 0.09319 0.21205 0.28557 1.17473 0.81367 0.80764 0.28750 0.80085 0.82503 0.77725 0.16717 0.16649 0.09667 1.17428 0.81425 0.72546 0.72619 0.88506 0.90527 0.90603 0.19308 0.20832 0.22393 1.17453 0.81401 0.76132 0.45957 0.86327 0.78146 0.91431 0.15291 0.20805 -0.02745 1.17444 0.81423 0.75125 0.61314 0.88241 0.80450 0.92658 0.20969 0.26149 0.14136 0.51410 0.24298 0.51278 0.27584 0.51416 0.28923 0.51710 0.25983 0.51587 0.26310 0.51618 0.25736 0.51432 0.27865 0.51244 0.25930 0.51379 0.28396 0.51587 0.27098 0.51458 0.25432 0.51728 0.26259 0.51017 0.28060 0.51482 0.25381 0.51658 0.25304 0.51211 0.25214 0.51224 0.27165 0.51326 0.28405 0.51472 0.28397 0.50920 0.24936 0.51207 0.24665 0.51520 0.27475 0.51627 0.25296 0.51119 0.27835 0.51070 0.26807 0.51050 0.26737 0.51538 0.27227 0.47311 0.14948 0.51324 0.27943 0.51155 0.27142 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.433043 -0.221238 0.428435 -0.141764 -0.267535 0.238131 -0.519751 -0.506714 0.538928 -0.455110 -0.445324 -0.519211 -0.661145 -0.842639 -0.508869 0.277140 -0.784851 -0.557183 0.082994 -0.761880 -0.101992 -0.579102 0.242917 0.211386 0.196618 0.223066 0.221027 0.226465 0.207032 0.228263 0.202255 0.213144 0.231100 0.220128 0.209227 0.231377 0.230381 0.235756 0.216105 0.202688 0.201311 0.241443 0.241283 0.210046 0.230770 0.210460 0.221229 0.222135 0.212349 0.377407 0.207326 0.217030 0.00000 -3.87127726e-01 4.80410741e-01 6.00923772e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9840 1.2211 1.5274 2.1891 -142.3595 -133.6877 -132.8941 3.3574 5.1380 -3.9278 -6.0457 2.6261 3.4196 3.3574 5.1380 -3.9278 -40.7154 -14.5861 12.3622 3.1817 37.1495 48.3900 18.4244 -9.4560 14.9102 -21.1340 -7610.7901 -1606.7746 -1052.9711 39.6897 175.9220 -1.9552 13.5798 45.8188 3.0479 -1534.4187 -1362.3793 -432.7718 -116.5931 59.0181 -55.4623 0 -929.3025148 6.823E-9 1.567E-5 -4.4948565,1.9524327,2.5424238,2.4961364,3.8199889,-2.920197 C01 [X(C20H30O2)] -0.3871277 0.4804107 0.6009238 @ 0.000010416 0.000013702 0.000022624 0.000006406 0.000012635 0.000004230 0.000003740 0.000014792 -0.000009824 -0.000048441 -0.000054039 0.000018447 -0.000006179 0.000003825 0.000006767 0.000110012 0.000078329 0.000023653 -0.000008655 0.000004166 0.000008597 -0.000001405 -0.000009581 0.000013826 0.000004005 -0.000005471 -0.000003941 -0.000051783 -0.000006865 -0.000003503 0.000002427 0.000003409 0.000012657 0.000008559 -0.000003821 -0.000009129 0.000014547 0.000015582 -0.000010571 0.000009179 -0.000014746 -0.000004456 -0.000002419 -0.000016612 -0.000008300 -0.000002680 -0.000005979 -0.000009124 0.000007841 -0.000004893 -0.000023877 0.000006125 -0.000013377 -0.000001622 -0.000023087 -0.000023701 0.000008335 0.000003309 -0.000010865 -0.000006816 -0.000001527 -0.000004876 0.000003721 0.000002717 -0.000011708 -0.000008101 0.000001878 0.000011688 -0.000002610 0.000003051 0.000005608 0.000003469 -0.000006119 0.000005116 0.000001998 -0.000015138 0.000002061 0.000001996 0.000005219 0.000001891 -0.000000106 0.000005663 -0.000004848 0.000006187 0.000000514 0.000008452 0.000007147 -0.000000226 0.000014420 -0.000001906 -0.000009412 0.000006764 0.000002076 -0.000006385 0.000007867 -0.000001869 -0.000001814 0.000003979 -0.000007796 -0.000002499 0.000001588 -0.000002135 0.000002378 -0.000000555 0.000003542 0.000009815 -0.000003392 -0.000002021 -0.000011793 0.000012163 0.000008036 -0.000000627 0.000004010 0.000003591 -0.000011823 0.000000513 -0.000006235 -0.000003880 -0.000008565 -0.000003157 -0.000005926 -0.000007879 -0.000006820 0.000000273 0.000017574 0.000008510 0.000002114 0.000016757 0.000006723 -0.000009001 0.000015989 0.000001562 0.000003149 -0.000008928 -0.000005603 -0.000005182 -0.000012700 -0.000006711 0.000001061 -0.000016065 -0.000008467 0.000000361 -0.000013077 -0.000002818 -0.000001778 -0.000011770 -0.000006208 -0.000001165 0.000008775 0.000007501 0.000002698 -0.000009905 -0.000014112 0.000011486 -0.000007439 -0.000007361 272.21279999999985 AuxInfo=1/0/N:22,20,14,17,21,11,13,8,12,7,10,15,18,9,5,4,19,16,3,6,1,2/CRV:1.3,5.3,13.3,14.3,17.3,22.1/rA:52OO1CCCCCCC3CCCCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s5;s8s9;s3;s12;s15;s6;s9s16;s1s2s6;s16;s16;s21;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s20;s21;s1;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000220338 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,20,14,17,21,11,13,8,12,7,10,15,18,9,5,4,19,16,3,6,1,2/CRV:1.3,5.3,13.3,14.3,17.3,22.1/rA:52OO1CCCCCCC3CCCCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s5;s8s9;s3;s12;s15;s6;s9s16;s1s2s6;s16;s16;s21;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s20;s21;s1;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-797.inp" -scrdir="/scratch/" chk=000220338-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 000220338 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 16 16 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 15.9949146 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 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 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 (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| 0.000749 0.000175 0.084572 0.023694 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.105653e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1973.1066873961 280 648 280 83 83 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 52 52 52 1.00e+00 60 F C20H30O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,20,14,17,21,11,13,8,12,7,10,15,18,9,5,4,19,16,3,6,1,2/CRV:1.3,5.3,13.3,14.3,17.3,22.1/rA:52OO1CCCCCCC3CCCCCCCCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s7s10;s5;s8s9;s3;s12;s15;s6;s9s16;s1s2s6;s16;s16;s21;s4;s5;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s20;s20;s20;s21;s1;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5947069 0.1651707 0.1545146 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= 18528 NPrTT= 92358 LenC2= 16711 LenP2D= 53160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.80D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 267 268 269 270 271 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.763271518000 -928.834204888163 -0.070933370163 -929.161815418707 -0.327610530543 -927.645209164234 1.516606254472 -929.118321506820 -1.473112342586 -929.301009080547 -0.182687573727 -929.301282323190 -0.000273242643 -929.301921644808 -0.000639321618 -929.301944653177 -0.000023008370 -929.302404349910 -0.000459696732 -929.302408554161 -0.000004204252 -929.302405777995 0.000002776166 -929.302410716306 -0.000004938311 -929.302410918178 -0.000000201872 -929.302410923400 -0.000000005221 -929.302410923987 -0.000000000588 -929.302410924042 -0.000000000055 -929.302410924005 0.000000000037 -929.302410924 18 9.243635794757e+02 -6.107555116074e+03 2.280782438278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257686 IEndB= 257686 NGot= 402653184 MDV= 402490819 LenX= 402490819 LenY= 402411978 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652380 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= 810000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 2.76D+02 9.31D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 8.33D+01 2.83D+00. 156 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.91D-01 3.13D-02. 156 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 5.27D-05 5.46D-04. 73 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 5.04D-09 3.69D-06. 4 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 3.45D-13 3.46D-08. 2 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.08D-15 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 703 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.765 2.057 189.446 -4.021 0.295 187.929 388.614 12.065 317.127 -15.555 -3.735 365.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11515.200S Wed Dec 6 02:55:04 2017 -18.80792 -18.76438 -10.03079 -9.92958 -9.91246 -9.91008 -9.90077 -9.89835 -9.89817 -9.89698 -9.89569 -9.89194 -9.89112 -9.88823 -9.88786 -9.88664 -9.88433 -9.88319 -9.88236 -9.88139 -9.87993 -9.87346 -1.01397 -0.93205 -0.78360 -0.76147 -0.73088 -0.71303 -0.68565 -0.67962 -0.65657 -0.64846 -0.61940 -0.60791 -0.60120 -0.58792 -0.55681 -0.54257 -0.53569 -0.51475 -0.50511 -0.48390 -0.46679 -0.44560 -0.44310 -0.42082 -0.41583 -0.41253 -0.40882 -0.40040 -0.39536 -0.38904 -0.38338 -0.37620 -0.37144 -0.36411 -0.36147 -0.35201 -0.34655 -0.34518 -0.33813 -0.33342 -0.33067 -0.32608 -0.32494 -0.31839 -0.31074 -0.30729 -0.30320 -0.29420 -0.29108 -0.29058 -0.28498 -0.27892 -0.27539 -0.26982 -0.26606 -0.26319 -0.24438 -0.24179 -0.22342 -0.21881 -0.19836 -0.05160 -0.01763 -0.01088 0.03524 0.07133 0.08427 0.08796 0.09367 0.09427 0.09770 0.10691 0.10917 0.11840 0.12159 0.12248 0.12954 0.13086 0.13468 0.13742 0.14271 0.14670 0.14728 0.15212 0.15343 0.15893 0.16361 0.16403 0.16783 0.16891 0.17142 0.17882 0.18261 0.18464 0.18637 0.18856 0.19786 0.19930 0.20064 0.20512 0.20930 0.21243 0.21923 0.22303 0.22567 0.23168 0.23401 0.23783 0.24105 0.24871 0.25091 0.25985 0.27212 0.27415 0.27988 0.28300 0.28931 0.29609 0.30498 0.30721 0.31388 0.32317 0.32615 0.33348 0.33976 0.35137 0.35703 0.36236 0.36921 0.36959 0.38205 0.38349 0.38897 0.39545 0.39977 0.40933 0.41266 0.41620 0.42248 0.42652 0.43336 0.43578 0.43813 0.44865 0.46726 0.46761 0.47337 0.47832 0.48898 0.50218 0.50723 0.51825 0.52215 0.52918 0.54014 0.54223 0.54758 0.54993 0.56858 0.57577 0.58338 0.59100 0.59318 0.59977 0.61182 0.61433 0.62385 0.64322 0.66361 0.66626 0.67468 0.69713 0.70140 0.73294 0.75459 0.76629 0.80008 0.80807 0.82383 0.83235 0.84460 0.85667 0.86482 0.86622 0.88479 0.89012 0.90570 0.92383 0.94276 0.94632 0.96150 0.96788 0.97429 1.00224 1.01301 1.02689 1.03653 1.04158 1.05438 1.07131 1.08542 1.09116 1.09433 1.10992 1.12676 1.12961 1.13948 1.14565 1.15199 1.15420 1.17536 1.18204 1.18715 1.19172 1.20877 1.22731 1.24061 1.25237 1.26934 1.27491 1.28862 1.30501 1.33280 1.33957 1.36753 1.38141 1.39852 1.43106 1.44106 1.45906 1.48890 1.51338 1.55684 1.63891 1.64293 1.75418 22.39817 22.45747 22.49692 22.56083 22.59077 22.60538 22.61353 22.62787 22.64090 22.67230 22.68585 22.69006 22.69986 22.70288 22.70911 22.72300 22.74402 22.75472 22.78027 22.81258 41.47186 41.55572 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.433035 -0.221249 0.428805 -0.141440 -0.268107 0.238409 -0.520352 -0.506398 0.539570 -0.455083 -0.445120 -0.519490 -0.661507 -0.842499 -0.508245 0.276302 -0.784940 -0.557060 0.082876 -0.761740 -0.101662 -0.579131 0.242893 0.211450 0.196730 0.223155 0.220953 0.226269 0.207061 0.228187 0.202247 0.213085 0.231149 0.220177 0.209183 0.231366 0.230323 0.235681 0.216046 0.202594 0.201303 0.241432 0.241234 0.210009 0.230741 0.210490 0.221218 0.222117 0.212259 0.377391 0.207332 0.217026 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 O O C C C C C C C C C C C C C C C C C C C C -0.055644 -0.221249 0.428805 0.101453 -0.056657 0.238409 -0.100468 -0.059176 0.539570 -0.019835 -0.029788 -0.068165 -0.220959 -0.160449 -0.104349 0.276302 -0.092265 -0.326319 0.082876 -0.107916 0.110597 -0.154773 0.00000 3.88279524e-01 4.01045683e-01 -6.56157872e-01 2.59765149e+02 2.05716614e+00 1.89445512e+02 -4.02092911e+00 2.94743426e-01 1.87929364e+02 -16.8445 -4.7668 -0.0008 -0.0006 0.0006 12.3083 36.9682 39.6504 46.6338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8226 38.4951 46.5670 79.5980 88.6463 95.1193 112.1487 122.7992 164.8314 184.2156 201.2554 211.3362 218.7500 225.3716 251.7467 260.8637 263.5929 287.3300 304.0763 314.4903 322.1488 329.8868 357.6238 359.4303 369.0613 413.5284 418.5829 425.1354 448.2245 461.0399 475.0682 504.8928 508.1961 538.7616 559.3594 574.6362 589.9630 600.5915 666.6033 686.1730 700.6368 715.5971 726.1262 759.6336 791.5830 816.2151 838.4553 854.0366 856.5689 870.9721 891.5159 894.2851 919.4575 931.5990 932.9632 947.6625 959.3244 966.2230 980.0153 986.1095 997.1189 1000.8159 1016.1285 1025.1534 1028.7474 1035.9803 1060.8796 1075.9789 1082.8157 1090.0482 1093.4872 1103.4066 1131.0939 1139.7130 1151.4213 1154.6776 1164.7423 1191.8895 1193.9958 1199.0874 1209.6114 1219.3645 1231.6708 1250.3773 1266.5162 1271.7121 1280.9480 1297.7320 1302.0961 1308.8489 1314.9437 1329.2887 1331.6225 1335.4834 1338.6854 1346.3199 1347.5675 1358.4377 1363.6444 1377.2352 1379.3639 1390.2884 1398.6779 1407.8478 1454.1184 1458.1281 1461.4721 1463.1631 1466.7787 1470.2290 1471.0047 1471.5858 1473.6645 1476.0867 1477.9411 1490.3640 1493.2606 1640.0828 1645.2388 1672.5445 2895.2007 2937.7094 2951.8857 2959.3347 2966.8330 2969.4305 2979.6166 2980.5527 2988.5702 2991.7652 2996.3965 3005.5664 3022.4493 3024.4431 3027.3754 3032.4916 3039.7230 3051.7259 3052.5313 3054.6603 3064.6887 3068.5202 3071.6498 3075.5001 3092.1275 3093.5190 3104.9764 3113.8080 3194.6560 3513.6497 9.4573 3.7423 3.7072 2.2198 3.2266 1.9728 3.0308 2.1677 1.7010 2.5546 1.8429 2.7146 1.1388 2.6124 2.4479 2.6961 2.3954 2.3109 2.7385 2.2991 2.5499 2.0537 2.9152 2.7450 2.5050 2.8630 2.7057 3.1517 2.4825 3.0386 3.6961 3.4723 2.3780 2.0936 2.6674 2.7586 1.4265 3.0985 2.7095 2.0728 3.5585 3.0869 2.5518 2.8399 2.6470 2.0838 2.0761 1.8135 1.6066 1.9015 2.0735 1.7349 1.9263 1.7916 1.3516 1.8762 1.8299 2.1043 1.6446 2.2251 2.1402 1.2060 2.1584 1.6879 1.7151 2.0613 1.9879 1.7483 2.2622 1.9470 2.3418 1.7767 2.0489 1.7513 2.4829 1.9354 2.3080 1.8808 2.0193 1.6928 1.6419 1.4782 1.5630 1.6900 1.6598 1.5104 2.1927 1.3688 1.4064 1.3852 1.4839 1.4391 1.3616 1.3475 1.4523 1.3779 1.5038 1.4975 1.5387 1.2195 1.2598 1.2749 1.2057 1.1908 1.0882 1.0740 1.0780 1.0774 1.0729 1.0670 1.0654 1.0660 1.0648 1.0866 1.0716 1.0575 1.0584 8.6053 4.9191 8.5037 1.0807 1.0661 1.0654 1.0795 1.0497 1.0443 1.0601 1.0613 1.0612 1.0436 1.0590 1.0369 1.0939 1.0995 1.0953 1.1019 1.1008 1.1017 1.0843 1.1014 1.0974 1.0905 1.0979 1.0999 1.0675 1.0987 1.0985 1.0951 1.1146 1.0640 0.0076 0.0033 0.0047 0.0083 0.0149 0.0105 0.0225 0.0193 0.0272 0.0511 0.0440 0.0714 0.0321 0.0782 0.0914 0.1081 0.0981 0.1124 0.1492 0.1340 0.1559 0.1317 0.2197 0.2089 0.2010 0.2885 0.2793 0.3356 0.2939 0.3805 0.4915 0.5215 0.3618 0.3581 0.4917 0.5367 0.2925 0.6585 0.7094 0.5750 1.0292 0.9314 0.7927 0.9655 0.9772 0.8179 0.8599 0.7793 0.6945 0.8499 0.9710 0.8175 0.9595 0.9161 0.6932 0.9928 0.9922 1.1575 0.9306 1.2748 1.2537 0.7117 1.3131 1.0451 1.0694 1.3034 1.3182 1.1925 1.5628 1.3630 1.6498 1.2745 1.5444 1.3403 1.9394 1.5204 1.8448 1.5742 1.6961 1.4340 1.4155 1.2950 1.3970 1.5568 1.5686 1.4392 2.1198 1.3582 1.4049 1.3981 1.5117 1.4983 1.4225 1.4160 1.5334 1.4716 1.6089 1.6282 1.6858 1.3628 1.4123 1.4519 1.3897 1.3905 1.3557 1.3454 1.3565 1.3590 1.3600 1.3589 1.3583 1.3601 1.3625 1.3949 1.3791 1.3840 1.3905 13.6378 7.8450 14.0157 5.3372 5.4206 5.4697 5.5702 5.4438 5.4253 5.5452 5.5548 5.5843 5.5037 5.6023 5.5188 5.8875 5.9255 5.9147 5.9701 5.9925 6.0452 5.9526 6.0551 6.0727 6.0498 6.1031 6.1295 6.0138 6.1950 6.2400 6.2559 6.7020 7.7394 0.4618 0.0952 0.0058 0.1260 0.4426 0.0443 0.0383 0.0304 0.2795 0.0182 0.0951 0.2321 0.3140 0.0551 0.5707 0.1162 0.2033 0.0695 1.1641 0.5055 0.6429 1.9112 1.7817 1.0177 2.6293 0.9335 3.0382 0.7978 2.3784 6.3751 3.4792 11.2000 5.0473 4.6258 8.3935 6.7040 68.7066 40.1967 6.3745 21.9313 15.4533 7.5757 0.2203 9.2304 1.0706 4.0375 0.4901 1.8787 14.9838 10.0552 4.6810 2.3533 0.9062 0.6655 66.4044 12.0057 1.3717 9.2842 12.4318 4.5862 70.3020 15.4012 78.6397 17.2101 34.4833 8.1815 49.3020 21.4371 3.6283 4.3022 1.9231 6.3712 0.5169 4.1578 7.3784 7.8189 4.1628 0.8632 0.5381 2.9604 7.2532 0.3903 0.9098 1.1026 2.2376 1.2069 9.7445 2.2151 2.4322 3.9376 1.3138 2.0050 1.1902 1.1628 1.2415 2.2409 0.6423 0.2393 7.5459 16.0392 6.7334 0.9374 36.9205 11.9280 10.4818 3.6780 1.5156 5.7875 6.3592 13.5230 12.5792 1.3010 12.2145 11.2141 6.4585 20.4744 2.3065 232.8558 18.2050 4.3150 25.9806 27.7301 19.3980 21.1850 10.2439 82.8963 13.2874 44.5179 62.1760 11.7378 12.9261 18.3067 36.0733 4.9025 74.0064 33.8757 41.7905 46.1662 29.0895 39.0942 35.9668 29.8415 28.8757 40.0568 10.6521 34.8948 23.8085 22.2835 31.2880 22.9947 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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