Gaussian 09 GINC-KIMIK2024 CBGUSER 000294444 EM64L-G09RevD.01 17-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 304.2115999999998 0 1 AuxInfo=1/0/N:21,22,23,24,5,6,7,8,9,10,11,12,13,14,17,18,19,20,15,16,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22,23,24)/CRV:15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:58O1O1O1O1CCCCCCCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s15;s3s16;s4s16;s17;s18;s19;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20124.inp" -scrdir="/scratch/" chk=000294444.chk nprocshared=4 mem=7GB #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 000294444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 16 16 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 1 1 1 1 15.9949146 15.9949146 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 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 1 2 3 4 5 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 13 14 14 14 15 15 15 16 16 16 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 20 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 18 45 19 20 46 21 22 23 24 47 48 49 50 51 52 53 54 55 56 57 58 1.2102 1.2103 1.2101 1.2097 1.5347 1.5346 1.1071 1.1072 1.5346 1.1072 1.1072 1.5348 1.1075 1.1073 1.5347 1.1073 1.1074 1.534 1.1072 1.1074 1.5344 1.1074 1.1073 1.533 1.1076 1.1112 1.5335 1.108 1.108 1.5442 1.1113 1.1079 1.5385 1.1096 1.1089 1.5235 1.5341 1.1241 1.5281 1.5356 1.1221 1.5012 1.4924 1.4978 1.4925 1.1015 1.098 1.0981 1.0994 1.0997 1.105 1.1014 1.0981 1.1001 1.0991 1.1064 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 13 13 13 17 17 18 14 14 14 19 19 20 1 1 15 2 2 15 3 3 16 4 4 16 17 17 17 47 47 48 18 18 18 50 50 51 19 19 19 53 53 54 20 20 20 56 56 57 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 18 45 18 45 45 19 20 46 20 46 46 15 21 21 15 22 22 16 23 23 16 24 24 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 111.3808 109.877 109.8656 109.8871 109.8851 105.7941 111.3919 109.8359 109.8509 109.9158 109.9162 105.7775 111.4086 109.9062 109.8832 109.8529 109.8768 105.7588 111.3947 109.8618 109.8627 109.9302 109.9187 105.7173 111.2158 109.7602 109.8087 110.0135 109.9872 105.919 111.2971 109.8023 109.8115 110.0057 110.0044 105.7723 111.1763 109.814 110.0264 110.028 110.1418 105.5026 111.1744 109.8495 109.9253 110.321 110.0754 105.3363 113.7668 109.6537 110.0662 108.2341 108.9023 105.9038 111.9303 110.4866 109.6667 109.7978 109.1695 105.586 109.991 109.3322 106.9116 115.2095 109.3069 105.7024 109.2128 111.6131 108.4617 110.8869 109.8835 106.721 123.1275 121.6853 115.1818 118.7361 122.5259 118.7338 122.0723 122.4012 115.526 119.1559 123.1963 117.6477 111.0981 112.0025 111.9897 107.0683 107.1226 107.2761 111.5257 111.3805 112.6281 106.9551 105.9282 108.0963 111.279 112.1763 111.6187 107.3451 107.0547 107.0862 111.4018 112.0946 111.5188 106.5429 107.129 107.8738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 18 18 45 45 13 13 17 17 45 45 14 14 20 20 46 46 14 14 19 19 46 46 1 1 1 15 15 15 2 2 2 15 15 15 3 3 3 16 16 16 4 4 4 16 16 16 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 18 45 17 18 45 17 18 45 19 20 46 19 20 46 19 20 46 1 21 1 21 1 21 2 22 2 22 2 22 3 23 3 23 3 23 4 24 4 24 4 24 47 48 49 47 48 49 50 51 52 50 51 52 53 54 55 53 54 55 56 57 58 56 57 58 179.7712 -58.208 57.7395 57.7659 179.7867 -64.2658 -58.2339 63.787 179.7344 179.8784 -58.1209 57.8632 -58.1222 63.8785 179.8626 57.8947 179.8954 -64.1205 179.7897 -58.1514 57.7449 57.8151 179.8739 -64.2298 -58.2163 63.8425 179.7388 179.6276 57.6527 -58.3977 57.596 -64.3789 179.5707 -58.3536 179.6716 63.6211 179.7904 -58.1615 57.7376 57.7712 179.8193 -64.2816 -58.1971 63.851 179.7501 179.5378 57.5342 -58.1692 -58.6346 179.3619 63.6585 57.6668 -64.3368 179.9599 179.62 57.2229 -58.2417 57.6898 -64.7073 179.8281 -58.439 179.1639 63.6992 173.4122 -65.2343 50.8846 -64.7087 56.6448 172.7637 51.1859 172.5394 -71.3417 179.5058 -57.7971 58.187 -58.3702 64.3268 -179.689 57.4546 -179.8483 -63.8641 -66.058 61.3834 175.365 171.801 -60.7576 53.224 57.1075 -175.4511 -61.4695 -174.7516 62.2801 -55.0123 62.1607 -60.8076 -178.1 -53.1465 -176.1147 66.5929 71.7253 -107.4377 -52.373 128.464 -171.1814 9.6556 75.5638 -105.1635 -159.9924 19.2802 -39.1987 140.074 -66.0542 113.6765 57.346 -122.9234 175.0875 -5.1818 -122.0636 58.0202 115.9276 -63.9886 -3.7251 176.3587 -2.1937 117.4905 -121.9383 176.9826 -63.3332 57.238 99.2455 -20.1658 -141.8059 -79.9981 160.5906 38.9505 2.2642 122.5454 -117.2674 -177.4655 -57.1843 63.0029 101.6631 -139.0513 -17.9785 -78.4243 40.8612 161.9341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 322 348 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= 14784 LenP2D= 44951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.08D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 322 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00194 0.00268 0.00287 0.00307 0.00307 0.00309 0.00311 0.00313 0.00318 0.00329 0.00352 0.00404 0.00471 0.00618 0.00661 0.00708 0.00827 0.00922 0.02544 0.02642 0.02744 0.03030 0.03346 0.03405 0.03414 0.03422 0.03423 0.03432 0.03459 0.03500 0.03569 0.03699 0.04288 0.04577 0.04685 0.04716 0.04771 0.04772 0.04773 0.04773 0.04782 0.04788 0.04838 0.04839 0.05109 0.05612 0.05887 0.06195 0.06873 0.06964 0.07224 0.07387 0.07431 0.07493 0.07532 0.07588 0.08205 0.08247 0.08357 0.08361 0.08411 0.08414 0.08416 0.08427 0.08431 0.08791 0.12024 0.12143 0.12236 0.12239 0.12268 0.12269 0.12276 0.12280 0.12382 0.12590 0.13995 0.15101 0.15543 0.15993 0.16000 0.16004 0.16021 0.16026 0.16044 0.16133 0.16321 0.16371 0.16487 0.17759 0.18407 0.20056 0.21047 0.21869 0.21895 0.21906 0.21908 0.21910 0.21919 0.22233 0.22317 0.23145 0.23702 0.24889 0.24978 0.25047 0.25129 0.25496 0.26090 0.27141 0.27717 0.28632 0.28984 0.28994 0.29000 0.29006 0.29017 0.29046 0.29055 0.29185 0.29491 0.29819 0.30281 0.30916 0.31278 0.31479 0.31984 0.32433 0.32484 0.32573 0.32651 0.32706 0.32737 0.32818 0.32839 0.32847 0.32865 0.32868 0.32876 0.32879 0.32883 0.32887 0.32890 0.32892 0.32895 0.32898 0.32904 0.32906 0.33016 0.33106 0.33188 0.33407 0.33485 0.33532 0.33593 0.33712 0.33739 0.33774 0.33829 0.33879 0.33903 0.34277 0.36714 0.81321 0.99351 0.99824 1.00034 RFO step: Lambda=-9.90479909D-08. 1 2 3 0.00231634 0.00000204 0.00000000 0.00000062 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 2.38716 2.38180 2.37998 2.38038 2.92048 2.91996 2.09798 2.09806 2.92000 2.09782 2.09796 2.92046 2.09749 2.09759 2.92033 2.09772 2.09799 2.92146 2.09841 2.09796 2.92008 2.09770 2.09783 2.91672 2.09613 2.09089 2.91949 2.09773 2.09691 2.98343 2.09177 2.09627 2.92917 2.08878 2.09430 2.89225 2.93572 2.09307 2.93036 2.93496 2.08997 2.87913 2.86412 2.86900 2.87168 2.08031 2.09291 2.09183 2.09272 2.08049 2.08491 2.08044 2.09297 2.09051 2.09124 2.08861 2.08030 1.97598 1.90727 1.90688 1.90790 1.90720 1.85469 1.97801 1.90630 1.90677 1.90730 1.90722 1.85416 1.97772 1.90814 1.90674 1.90671 1.90572 1.85477 1.97607 1.90782 1.90691 1.90738 1.90762 1.85405 1.97012 1.90649 1.90701 1.90878 1.91150 1.85646 1.97589 1.90777 1.90754 1.90805 1.90712 1.85346 1.95264 1.89995 1.91561 1.91118 1.92013 1.86200 1.96561 1.90496 1.90832 1.92117 1.91021 1.84995 2.01835 1.91583 1.91206 1.85267 1.88941 1.86932 1.97387 1.93217 1.90611 1.91044 1.88996 1.84643 1.92324 1.89518 1.84621 2.04913 1.89810 1.84001 1.94893 1.98772 1.93291 1.85473 1.88845 1.84496 2.13839 2.11785 2.02648 2.04942 2.12654 2.10721 2.11261 2.14404 2.02626 2.09520 2.13758 2.04948 1.92745 1.92129 1.93148 1.90864 1.91422 1.85950 1.92312 1.91156 1.93589 1.90773 1.84280 1.94171 1.93275 1.91483 1.92476 1.90361 1.92550 1.86091 1.92425 1.93093 1.91594 1.86529 1.89699 1.92965 3.14136 -1.01099 1.01028 1.01043 3.14127 -1.12064 -1.01208 1.11876 3.14003 3.13292 -1.01904 1.00399 -1.01969 1.11154 3.13456 1.00335 3.13458 -1.12559 3.13854 -1.01392 1.00816 1.00826 3.13899 -1.12212 -1.01382 1.11691 3.13898 3.13076 1.00322 -1.02104 0.99874 -1.12880 3.13012 -1.02292 3.13273 1.10847 -3.14089 -1.00946 1.01223 1.01132 -3.14043 -1.11875 -1.01091 1.12053 -3.14097 3.10441 0.98988 -1.04214 -1.05254 3.11612 1.08410 0.97555 -1.13898 3.11218 -3.13534 1.00864 -1.00772 1.01658 -1.12263 -3.13899 -1.00504 3.13894 1.12258 3.07334 -1.11499 0.93302 -1.10183 0.99302 3.04103 0.93929 3.03414 -1.20103 3.12489 -1.00709 1.01911 -1.02822 1.12298 -3.13401 0.99834 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0.00000 -0.00011 0.00006 -0.00001 0.00007 -0.00002 0.00002 -0.00012 -0.00001 0.00007 0.00000 0.00005 0.00003 0.00007 -0.00006 0.00002 -0.00005 0.00002 0.00000 0.00010 -0.00005 0.00001 -0.00006 -0.00001 0.00000 -0.00007 0.00005 0.00000 0.00004 -0.00003 0.00001 -0.00013 0.00008 -0.00003 0.00003 0.00003 0.00004 0.00009 0.00000 -0.00008 -0.00001 0.00000 0.00000 0.00002 0.00006 -0.00006 -0.00001 -0.00004 0.00002 -0.00010 0.00004 0.00006 0.00008 0.00002 -0.00010 -0.00009 -0.00005 -0.00005 0.00011 -0.00001 0.00008 0.00034 0.00008 0.00006 -0.00030 -0.00008 -0.00014 0.00001 0.00002 -0.00003 -0.00006 0.00002 0.00004 0.00000 0.00003 -0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00015 0.00006 -0.00005 0.00012 0.00001 0.00005 -0.00006 -0.00010 0.00012 -0.00003 0.00002 -0.00001 0.00008 -0.00011 0.00009 0.00001 -0.00005 -0.00003 0.00002 -0.00005 0.00005 0.00000 0.00000 -0.00046 -0.00041 -0.00036 -0.00040 -0.00034 -0.00030 -0.00038 -0.00032 -0.00027 0.00047 0.00037 0.00043 0.00041 0.00031 0.00037 0.00038 0.00028 0.00035 0.00055 0.00049 0.00046 0.00049 0.00043 0.00041 0.00045 0.00039 0.00036 -0.00045 -0.00041 -0.00038 -0.00034 -0.00030 -0.00028 -0.00040 -0.00036 -0.00034 -0.00046 -0.00042 -0.00037 -0.00039 -0.00035 -0.00030 -0.00037 -0.00033 -0.00029 0.00039 0.00039 0.00032 0.00035 0.00036 0.00028 0.00032 0.00032 0.00024 0.00036 0.00032 0.00037 0.00032 0.00027 0.00032 0.00029 0.00025 0.00030 -0.00038 -0.00033 -0.00030 -0.00035 -0.00030 -0.00027 -0.00027 -0.00022 -0.00019 -0.00020 -0.00014 -0.00020 -0.00015 -0.00009 -0.00016 -0.00016 -0.00010 -0.00016 -0.00017 -0.00013 -0.00008 -0.00026 -0.00022 -0.00017 -0.00027 -0.00022 -0.00018 -0.00060 -0.00051 -0.00043 -0.00064 -0.00055 -0.00047 -0.00057 -0.00049 -0.00041 0.00023 0.00035 0.00028 0.00040 0.00011 0.00023 -0.00006 0.00006 -0.00013 -0.00001 -0.00002 0.00010 0.00232 0.00224 0.00243 0.00234 0.00208 0.00200 -0.00034 -0.00017 -0.00060 -0.00044 -0.00031 -0.00015 -0.00094 -0.00110 -0.00114 -0.00107 -0.00122 -0.00126 0.00095 0.00081 0.00090 0.00083 0.00068 0.00077 0.00002 0.00018 0.00010 0.00011 0.00026 0.00018 -0.00017 -0.00010 -0.00011 -0.00033 -0.00027 -0.00028 2.38724 2.38187 2.38007 2.38040 2.92046 2.91995 2.09799 2.09806 2.91999 2.09782 2.09797 2.92047 2.09749 2.09759 2.92031 2.09774 2.09800 2.92146 2.09842 2.09796 2.92009 2.09770 2.09783 2.91668 2.09613 2.09090 2.91944 2.09774 2.09693 2.98352 2.09178 2.09626 2.92908 2.08876 2.09429 2.89221 2.93567 2.09304 2.93024 2.93513 2.08997 2.87913 2.86415 2.86900 2.87171 2.08031 2.09294 2.09181 2.09269 2.08049 2.08492 2.08044 2.09296 2.09055 2.09125 2.08861 2.08030 1.97606 1.90721 1.90690 1.90783 1.90721 1.85469 1.97790 1.90635 1.90676 1.90737 1.90720 1.85418 1.97760 1.90813 1.90682 1.90671 1.90577 1.85480 1.97614 1.90776 1.90693 1.90733 1.90764 1.85406 1.97023 1.90644 1.90702 1.90873 1.91150 1.85646 1.97582 1.90782 1.90754 1.90809 1.90709 1.85347 1.95250 1.90003 1.91558 1.91121 1.92016 1.86204 1.96569 1.90495 1.90824 1.92116 1.91021 1.84995 2.01837 1.91589 1.91200 1.85266 1.88937 1.86935 1.97377 1.93221 1.90617 1.91052 1.88999 1.84633 1.92315 1.89514 1.84615 2.04925 1.89808 1.84009 1.94927 1.98780 1.93297 1.85443 1.88836 1.84482 2.13840 2.11787 2.02645 2.04936 2.12657 2.10725 2.11261 2.14407 2.02624 2.09523 2.13756 2.04947 1.92746 1.92113 1.93155 1.90859 1.91434 1.85952 1.92317 1.91150 1.93580 1.90785 1.84277 1.94173 1.93275 1.91491 1.92465 1.90371 1.92551 1.86086 1.92422 1.93096 1.91589 1.86534 1.89699 1.92965 3.14090 -1.01139 1.00993 1.01003 3.14093 -1.12094 -1.01246 1.11844 3.13976 3.13339 -1.01867 1.00442 -1.01928 1.11185 3.13493 1.00373 3.13486 -1.12524 3.13909 -1.01343 1.00862 1.00876 3.13942 -1.12171 -1.01337 1.11729 3.13935 3.13031 1.00282 -1.02142 0.99839 -1.12910 3.12984 -1.02332 3.13237 1.10813 -3.14135 -1.00988 1.01186 1.01093 -3.14078 -1.11905 -1.01128 1.12019 -3.14126 3.10479 0.99027 -1.04183 -1.05218 3.11648 1.08438 0.97586 -1.13866 3.11243 -3.13497 1.00896 -1.00735 1.01689 -1.12236 -3.13867 -1.00474 3.13919 1.12288 3.07296 -1.11532 0.93272 -1.10219 0.99272 3.04076 0.93901 3.03392 -1.20122 3.12469 -1.00723 1.01890 -1.02837 1.12289 -3.13416 0.99818 -3.13374 -1.10761 -1.20935 1.05745 3.02526 2.94482 -1.07157 0.89624 0.94284 -3.07355 -1.10574 -3.05669 1.12570 -0.95070 1.06330 -1.03750 -3.11390 -0.94173 -3.04252 1.16426 1.27021 -1.83883 -0.91100 2.26315 -2.99685 0.17730 1.21081 -1.92595 -2.87729 0.26914 -0.76102 2.38541 -0.65457 2.51115 1.52263 -1.59484 -2.78640 0.37932 -2.40136 0.78547 1.72857 -1.36779 -0.27544 2.91138 -0.07267 2.03644 -2.19587 3.03679 -1.13729 0.91358 1.99576 -0.10350 -2.25330 -1.15088 3.03304 0.88324 -0.15599 1.94637 -2.29222 2.96100 -1.21982 0.82477 1.89678 -2.32681 -0.19249 -1.29123 0.76837 2.90269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000013 0.008278 0.002316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.931808e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 4 5 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 13 14 14 14 15 15 15 16 16 16 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 17 18 19 20 6 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 18 45 19 20 46 21 22 23 24 47 48 49 50 51 52 53 54 55 56 57 58 1.2632 1.2604 1.2594 1.2596 1.5454 1.5452 1.1102 1.1102 1.5452 1.1101 1.1102 1.5454 1.1099 1.11 1.5454 1.1101 1.1102 1.546 1.1104 1.1102 1.5452 1.1101 1.1101 1.5435 1.1092 1.1065 1.5449 1.1101 1.1096 1.5788 1.1069 1.1093 1.5501 1.1053 1.1083 1.5305 1.5535 1.1076 1.5507 1.5531 1.106 1.5236 1.5156 1.5182 1.5196 1.1009 1.1075 1.1069 1.1074 1.1009 1.1033 1.1009 1.1076 1.1063 1.1066 1.1052 1.1008 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 6 7 7 25 5 5 5 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 10 10 10 14 14 39 11 11 11 15 15 41 12 12 12 16 16 43 13 13 13 17 17 18 14 14 14 19 19 20 1 1 15 2 2 15 3 3 16 4 4 16 17 17 17 47 47 48 18 18 18 50 50 51 19 19 19 53 53 54 20 20 20 56 56 57 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 18 45 18 45 45 19 20 46 20 46 46 15 21 21 15 22 22 16 23 23 16 24 24 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 113.2153 109.2785 109.2563 109.3144 109.2744 106.2659 113.3316 109.2227 109.2498 109.2804 109.2756 106.2354 113.315 109.3284 109.2484 109.2466 109.1898 106.2707 113.2207 109.3101 109.2581 109.2849 109.2988 106.2294 112.8798 109.2339 109.2638 109.3653 109.5211 106.3672 113.2101 109.3073 109.294 109.3235 109.27 106.1955 111.8778 108.859 109.7564 109.5027 110.0153 106.6847 112.621 109.146 109.3389 110.0747 109.4471 105.9945 115.643 109.7689 109.5532 106.1501 108.2551 107.1043 113.0946 110.7053 109.2123 109.4602 108.287 105.7926 110.1934 108.5861 105.7799 117.4068 108.7529 105.4249 111.6653 113.8878 110.7474 106.2685 108.1999 105.7082 122.5208 121.344 116.1086 117.4232 121.842 120.7342 121.0438 122.8447 116.0961 120.0458 122.4744 117.4268 110.4348 110.0818 110.6658 109.3568 109.6769 106.5417 110.1866 109.5244 110.9185 109.3046 105.5847 111.252 110.7386 109.7117 110.2808 109.0691 110.323 106.6223 110.2512 110.6342 109.7752 106.8733 108.6892 110.5605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 25 25 25 26 26 26 6 6 6 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 18 18 45 45 13 13 17 17 45 45 14 14 20 20 46 46 14 14 19 19 46 46 1 1 1 15 15 15 2 2 2 15 15 15 3 3 3 16 16 16 4 4 4 16 16 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 18 45 17 18 45 17 18 45 19 20 46 19 20 46 19 20 46 1 21 1 21 1 21 2 22 2 22 2 22 3 23 3 23 3 23 4 24 4 24 4 24 47 48 49 47 48 49 50 51 52 50 51 52 53 54 55 53 54 55 56 57 58 56 57 179.9866 -57.9253 57.8849 57.8936 179.9817 -64.2081 -57.9878 64.1003 179.9105 179.5033 -58.3865 57.5241 -58.4238 63.6865 179.5971 57.4878 179.5981 -64.4913 179.8251 -58.0932 57.7631 57.7691 179.8509 -64.2928 -58.0876 63.9941 179.8504 179.3792 57.4805 -58.5014 57.2234 -64.6753 179.3427 -58.609 179.4924 63.5104 -179.9599 -57.8378 57.9964 57.9443 -179.9336 -64.0994 -57.9206 64.2014 -179.9644 177.8694 56.7161 -59.7105 -60.3059 178.5407 62.1142 55.8948 -65.2586 178.3149 -179.6415 57.791 -57.7379 58.2455 -64.322 -179.8509 -57.5844 179.8482 64.3192 176.0894 -63.8842 53.4582 -63.1304 56.896 174.2384 53.8171 173.8435 -68.8141 179.0431 -57.7021 58.3905 -58.9128 64.342 -179.5654 57.2008 -179.5445 -63.4518 -69.2804 60.5947 173.3394 168.7408 -61.3841 51.3606 54.036 -176.0889 -63.3442 -175.1012 64.5272 -54.4464 60.9588 -59.4128 -178.3864 -53.9241 -174.2957 66.7307 72.7645 -105.3776 -52.2121 129.6457 -171.7129 10.145 69.3777 -110.3522 -164.8488 15.4213 -43.6021 136.6681 -37.637 143.7498 87.1013 -91.5119 -159.768 21.6188 -137.5685 45.0137 99.0743 -78.3434 -15.7639 166.8184 -4.1093 116.7424 -125.7488 174.0565 -65.0918 52.417 114.2942 -5.9767 -129.156 -65.9881 173.7411 50.5618 -8.9391 111.5083 -131.34 169.6466 -69.9059 47.2457 108.6868 -133.3103 -11.0225 -73.9628 44.0401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 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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 2.1638 -3.4769 0.3138 4.1072 -160.9895 -152.2137 -157.7618 -2.3481 15.3321 -5.6238 -4.0012 4.7746 -0.7735 -2.3481 15.3321 -5.6238 345.7309 -49.0038 -144.0281 -142.8219 -266.8732 -9.9259 126.7298 -4.7455 -41.8943 -28.9610 -33506.3589 -1514.3120 -1170.1166 -1006.1697 329.6322 -1016.6993 -40.7597 -3.2996 -64.6078 -6059.6469 -6369.2004 -406.5099 -289.2796 -22.6081 -190.5655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:21,22,23,24,5,6,7,8,9,10,11,12,13,14,17,18,19,20,15,16,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22,23,24)/CRV:15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:58O1O1O1O1CCCCCCCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s15;s3s16;s4s16;s17;s18;s19;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6509789 0.0359440 0.0356634 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= 276 279 279 281 281 MxSgAt= 58 MxSgA2= 58. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F 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= 14553 LenP2D= 44261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.05D-03 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= 273 276 277 278 278 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1081.27606306124 -1081.51777526206 -0.241712200820 -1081.76993520414 -0.252159942073 -1080.34268153791 1.427253666230 -1081.82343914902 -1.480757611115 -1081.96701133289 -0.143572183868 -1081.96835975902 -0.001348426126 -1081.96843683662 -0.000077077603 -1081.96844669305 -0.000009856432 -1081.96821662395 0.000230069104 -1081.96821790742 -0.000001283469 -1081.96821765814 0.000000249274 -1081.96821899824 -0.000001340098 -1081.96821901395 -0.000000015712 -1081.96821901409 -0.000000000135 -1081.96821901432 -0.000000000233 -1081.96821901433 -0.000000000006 -1081.96821901 17 1.077759421042e+03 -6.302363912740e+03 2.252286766643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 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. 8.51305348e-01 -1.36792707e+00 1.23453564e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 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 1 1 1 1 -0.037478461 -0.034189747 -0.060026030 0.010580223 0.071781222 0.022506714 -0.020148988 0.048095766 -0.057269101 -0.012929369 -0.001012507 0.077302108 0.000740464 -0.000368075 -0.006240800 -0.000683392 0.000562663 0.006183593 -0.000270567 0.000395947 0.005674258 0.000502002 -0.000426079 -0.005678242 0.001520039 0.001081269 -0.004980578 -0.001065781 0.000454665 0.005096765 -0.000144073 -0.004241268 0.000157763 -0.000469990 -0.000474968 -0.002872092 -0.006059057 0.004237950 0.005588920 0.003509819 0.001388183 -0.006147398 0.016601731 0.000657363 0.011047757 0.000389254 -0.010440827 0.007614632 0.034203006 0.028399898 0.054373857 -0.006747325 -0.056996073 -0.016156745 0.016872633 -0.041189347 0.048096634 0.009821040 -0.004840121 -0.058491331 0.008897273 -0.016293476 0.003980071 -0.012248062 -0.002260236 -0.022344027 -0.013151607 -0.014097517 -0.004495519 -0.007741287 0.017737649 -0.012486360 0.000181794 -0.002038101 0.000127636 -0.000200192 0.001935012 -0.000248697 -0.000209423 0.001944877 -0.000049017 0.000181873 -0.001993007 0.000234404 0.000230241 -0.001712613 0.000429639 -0.000194440 0.001921662 0.000053354 0.000123479 -0.001911745 -0.000040484 -0.000216555 0.001819175 -0.000369014 0.000331055 -0.002081759 0.000222296 -0.000449198 0.001801993 0.000098594 -0.000261453 0.001811148 -0.000013911 0.000106116 -0.001917833 0.000178962 -0.000991386 0.001902503 0.000786421 -0.001624741 0.002119187 0.002926493 0.000238220 0.001387705 -0.000696081 -0.000040320 -0.001404012 -0.000494520 0.001456135 -0.001434170 -0.001784612 -0.000716506 -0.001597437 0.000040494 -0.000376348 -0.000779150 0.001551115 0.000820828 -0.000732385 0.000687500 -0.006309791 -0.002893654 -0.006875036 -0.002282369 0.007430369 -0.006422452 -0.001822170 -0.000689981 -0.002330656 0.003767359 0.005516566 0.000702175 -0.001476831 0.003191648 0.005709489 0.005192922 -0.002981712 0.000756677 0.001816204 0.004987389 0.001713256 0.003186469 0.000829037 0.001937074 -0.000199911 0.002247572 -0.002117314 0.005620059 -0.002434964 0.002089464 0.000992811 0.000998711 0.005617768 0.005703449 -0.000179990 -0.000814613 0.002696207 -0.002777023 0.000971665 0.000226888 -0.000247350 0.004987079 0.077302108 0.015884691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1081.99274145271 -1081.99281854996 -0.000077097249 -1081.99281793082 0.000000619141 -1081.99274987581 0.000068055010 -1081.99274558020 0.000004295603 -1081.99275195973 -0.000006379521 -1081.99275210747 -0.000000147744 -1081.99275211085 -0.000000003380 -1081.99275211173 -0.000000000881 -1081.99275211189 -0.000000000157 -1081.99275211192 -0.000000000033 -1081.99275211 11 1.076453449640e+03 -6.235571175408e+03 2.219713724876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 939524096 MDV= 939328955 LenX= 939328955 LenY= 939233650 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 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 -18.769551 -18.767051 -18.766266 -18.763178 -10.004433 -10.002749 -10.002554 -10.001461 -9.928836 -9.925811 -9.915299 -9.911211 -9.907303 -9.906929 -9.903040 -9.899200 -9.898490 -9.893730 -9.892256 -9.891407 -9.890519 -9.888638 -9.888352 -9.888134 -0.966611 -0.963509 -0.960208 -0.958652 -0.751744 -0.749465 -0.730274 -0.714587 -0.695577 -0.685838 -0.682760 -0.673274 -0.658731 -0.638244 -0.608095 -0.573879 -0.544014 -0.527414 -0.520626 -0.515370 -0.514078 -0.506646 -0.468879 -0.460242 -0.439601 -0.437014 -0.431186 -0.426782 -0.422958 -0.418913 -0.417568 -0.410203 -0.400243 -0.394350 -0.388762 -0.386173 -0.382863 -0.378618 -0.375913 -0.372857 -0.370092 -0.368448 -0.359378 -0.355981 -0.352051 -0.345355 -0.342805 -0.339831 -0.331468 -0.331030 -0.321800 -0.320473 -0.318512 -0.314999 -0.312255 -0.308324 -0.300333 -0.297234 -0.291986 -0.289184 -0.285595 -0.280747 -0.278140 -0.274744 -0.259305 -0.217687 -0.215350 -0.205214 -0.203385 -0.093949 -0.079662 -0.072102 -0.052201 0.064232 0.065952 0.076619 0.080931 0.082652 0.088849 0.094018 0.099117 0.099515 0.104167 0.107651 0.114087 0.118143 0.119461 0.123453 0.126009 0.130688 0.133567 0.135116 0.137337 0.142612 0.147419 0.147965 0.150322 0.151667 0.154954 0.159900 0.162398 0.163783 0.165849 0.166984 0.172083 0.174318 0.184448 0.186200 0.186948 0.189295 0.191783 0.192965 0.196014 0.198688 0.202259 0.207724 0.213184 0.215510 0.218269 0.222364 0.226659 0.231682 0.232967 0.238477 0.238887 0.243260 0.247797 0.251203 0.258930 0.266973 0.268420 0.271030 0.271292 0.284503 0.287943 0.293738 0.297746 0.303671 0.305292 0.310068 0.313709 0.321825 0.325860 0.335934 0.342067 0.348781 0.352950 0.355444 0.371701 0.375532 0.380186 0.382943 0.387782 0.395327 0.398438 0.408503 0.413565 0.415559 0.425960 0.437039 0.440893 0.444215 0.448458 0.452101 0.459429 0.459578 0.461512 0.476474 0.480635 0.481695 0.487644 0.492886 0.500932 0.502660 0.511881 0.515911 0.524839 0.528781 0.532021 0.541795 0.547694 0.553655 0.558032 0.563865 0.576633 0.579065 0.601141 0.623258 0.659067 0.678317 0.708921 0.732092 0.748257 0.754985 0.758648 0.768634 0.778253 0.790761 0.803945 0.821720 0.838097 0.851532 0.862219 0.870733 0.873603 0.884479 0.889563 0.899666 0.915290 0.930418 0.945431 0.949713 0.961985 0.965870 0.974024 0.977470 0.990749 1.007250 1.012171 1.020840 1.029792 1.035749 1.039563 1.042584 1.061594 1.069178 1.071308 1.083862 1.086867 1.095621 1.107087 1.110466 1.115325 1.129147 1.134082 1.141520 1.145763 1.159026 1.166339 1.171125 1.175400 1.180578 1.190348 1.219933 1.223210 1.234431 1.264205 1.282517 1.291731 1.326029 1.337309 1.352992 1.382157 1.446198 1.512206 1.568022 1.665719 1.668310 1.688019 1.717697 22.377862 22.395704 22.481509 22.500770 22.505505 22.542610 22.571764 22.592699 22.604871 22.613059 22.617423 22.621653 22.632788 22.643265 22.656255 22.668179 22.681049 22.688323 22.691402 22.693220 41.529293 41.532283 41.532725 41.549719 29.116916 29.116735 29.116931 29.116880 15.956726 15.957323 15.956928 15.957218 15.955317 15.955178 15.957971 15.954631 15.954471 15.957447 15.954475 15.957769 15.954330 15.958001 15.957500 15.957941 15.958063 15.958152 15.958258 15.957727 2.606721 2.602729 2.673552 2.661024 1.446108 1.459866 1.374551 1.417585 1.426982 1.444886 1.473390 1.439136 1.413913 1.434815 1.472309 1.486590 1.428865 1.292434 1.606748 1.314021 1.206015 1.580727 1.438915 1.585327 1.081593 1.161515 1.146739 1.160873 1.227958 1.185628 1.177704 1.239244 1.209339 1.124351 1.077120 1.069386 1.252034 1.674403 1.301995 1.457069 1.206858 1.525980 1.505091 1.328926 1.268488 1.505137 1.407584 1.393006 1.337362 1.400713 1.796077 1.534649 1.716673 1.436428 1.259464 1.715229 1.264845 1.144848 1.652830 1.205528 1.080150 1.172256 1.051060 1.007686 1.608148 2.330891 2.299266 2.306430 2.328073 2.048932 2.054688 2.045129 2.166163 1.077283 1.095531 1.060103 0.960789 0.976890 1.051364 1.127658 1.160671 1.144326 1.087125 1.200129 1.253129 1.180556 1.129165 1.236935 1.118684 1.176535 1.223526 1.059294 1.215887 1.099426 1.045658 1.134397 1.135513 1.315900 1.055218 1.203520 1.293226 1.180788 1.189365 1.221339 1.118263 1.397736 1.211771 1.288293 1.212448 1.385044 1.119025 1.275892 1.244296 1.372533 1.378347 1.290458 1.507296 1.644112 1.541813 1.497155 1.360455 1.544624 1.459735 1.438667 1.709130 1.386491 1.350364 1.380346 1.354879 1.334022 1.378693 1.418963 1.586231 1.700202 1.518339 1.470151 1.540049 1.164202 1.107859 1.378983 1.829244 1.437810 1.678142 1.618313 1.799094 1.868437 1.609722 1.760794 1.864253 1.840003 1.901422 2.152505 2.083918 2.250286 2.457699 2.319689 1.847817 2.221780 2.298642 2.044858 2.037822 2.257045 2.138722 2.054040 1.911205 1.940371 2.060855 2.192049 2.690652 2.551998 2.225761 2.519042 2.727453 2.537041 2.034475 2.500407 2.352640 1.924041 2.170733 1.913572 1.979758 1.817669 1.839889 1.758656 1.957021 2.118922 2.135914 2.244185 2.005385 2.193334 2.153206 2.482178 2.369323 2.610672 2.594826 2.534940 2.239673 2.566211 2.653984 2.676605 3.022709 2.712595 2.803291 2.843152 2.618924 2.889917 2.884399 2.795429 3.048226 2.677009 3.061720 2.942265 2.790018 3.123721 3.028005 2.593473 3.070658 2.890157 2.987668 3.004921 2.708125 2.928726 2.955228 2.925031 2.582707 2.779776 2.684606 2.668761 2.700534 2.614943 2.665012 2.611833 2.667201 2.642422 2.628104 2.615109 2.678037 2.617259 2.613163 2.631720 2.585471 2.596086 2.611643 2.624357 2.699122 2.604248 2.775637 2.658050 2.777580 2.773692 2.809090 2.864756 2.822682 2.838586 2.913029 2.938686 5.144339 5.124806 5.071594 5.175840 57.414460 57.416615 57.407699 57.412506 57.415398 57.416069 57.413241 57.404107 57.384030 57.391970 57.387396 57.401437 57.392598 57.402674 57.396336 57.388738 57.381589 57.372220 57.373420 57.376135 105.844460 105.843743 105.844299 105.843105 1.076453449640D+03 PT9675.800S 2018-04-17T14:41:53.000+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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.13244 0.85920 0.97172 0.85175 1.08152 1.27503 1.05334 0.33270 0.38531 0.25072 1.13246 0.85919 0.97620 0.83592 0.95764 1.11450 1.33074 0.33518 0.21127 0.40935 1.13245 0.85920 0.97434 0.83758 1.14557 1.18822 1.07367 0.37505 0.31984 0.27155 1.13246 0.85919 0.97626 0.83416 0.96202 1.34719 1.09353 0.33733 0.42721 0.19366 1.17429 0.81420 0.72377 0.61304 0.86763 0.91462 0.87975 0.05388 0.21496 0.14049 1.17429 0.81420 0.72365 0.61344 0.86714 0.91472 0.88006 0.05329 0.21602 0.14091 1.17429 0.81420 0.72354 0.61483 0.86645 0.91597 0.87960 0.05441 0.21617 0.13997 1.17429 0.81420 0.72362 0.61464 0.86695 0.91567 0.87957 0.05432 0.21795 0.13848 1.17428 0.81418 0.72246 0.62253 0.86664 0.91545 0.88081 0.04908 0.20557 0.14300 1.17428 0.81419 0.72323 0.61741 0.86549 0.91587 0.88155 0.04715 0.21563 0.13924 1.17425 0.81419 0.72029 0.63036 0.86044 0.92911 0.88402 0.04286 0.20367 0.12856 1.17427 0.81417 0.72281 0.62365 0.86420 0.91953 0.88248 0.03977 0.20907 0.12607 1.17430 0.81414 0.72400 0.64693 0.83440 0.93363 0.88692 0.00876 0.27104 0.16116 1.17429 0.81417 0.72256 0.65271 0.84163 0.93011 0.88931 0.04673 0.24400 0.14012 1.17426 0.81396 0.72241 0.64724 0.89743 0.87262 0.89077 0.11524 0.02264 0.13174 1.17427 0.81397 0.72525 0.63539 0.86791 0.89215 0.89896 0.04969 0.12356 0.06361 1.17459 0.81383 0.79355 0.33951 0.77520 0.90417 0.80025 0.07821 0.05384 0.02668 1.17462 0.81379 0.79804 0.32225 0.65956 0.87324 0.93741 0.15229 0.05479 0.04466 1.17460 0.81378 0.79458 0.34061 0.80391 0.87236 0.79888 0.09584 0.04883 0.07093 1.17462 0.81384 0.79670 0.33154 0.67246 0.92652 0.87392 0.16052 0.04031 0.04176 1.17417 0.81423 0.72818 0.71327 0.90626 0.92453 0.92241 0.19514 0.22820 0.21871 1.17415 0.81425 0.72606 0.70687 0.93037 0.95703 0.87456 0.23134 0.23642 0.15030 1.17418 0.81424 0.72937 0.70649 0.92113 0.88949 0.94246 0.21524 0.16464 0.25330 1.17414 0.81427 0.72489 0.70705 0.92841 0.88872 0.94726 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 1.13254 0.85913 0.97507 0.87608 1.07882 1.25010 1.03714 0.35913 0.39204 0.26675 1.13255 0.85913 0.97844 0.86379 0.95145 1.09339 1.31841 0.35413 0.23483 0.41815 1.13255 0.85913 0.97786 0.86513 1.24551 1.05763 1.06026 0.42085 0.35359 0.23281 1.13256 0.85912 0.97909 0.85974 0.96954 1.34677 1.04558 0.33172 0.44312 0.23474 1.17431 0.81421 0.72336 0.62002 0.85969 0.91421 0.87774 0.05268 0.20857 0.14261 1.17431 0.81421 0.72328 0.62039 0.85897 0.91471 0.87808 0.05158 0.21032 0.14197 1.17431 0.81421 0.72317 0.62177 0.85851 0.91598 0.87779 0.05301 0.21016 0.14153 1.17431 0.81421 0.72313 0.62135 0.85963 0.91480 0.87760 0.05297 0.21019 0.14129 1.17430 0.81420 0.72244 0.62713 0.85825 0.91519 0.87856 0.04652 0.19911 0.14451 1.17430 0.81421 0.72298 0.62366 0.85770 0.91583 0.87927 0.04500 0.21057 0.13908 1.17427 0.81420 0.72128 0.63142 0.85261 0.93005 0.88199 0.04341 0.19992 0.13202 1.17430 0.81419 0.72191 0.62981 0.85950 0.91621 0.87987 0.04576 0.20635 0.13304 1.17434 0.81415 0.72507 0.65537 0.81773 0.93725 0.88247 0.01447 0.24987 0.16704 1.17429 0.81419 0.72104 0.66250 0.83678 0.93434 0.88861 0.05307 0.21700 0.13056 1.17430 0.81397 0.72193 0.66227 0.88928 0.86282 0.89096 0.10934 0.02505 0.11947 1.17431 0.81397 0.72590 0.64069 0.86266 0.88093 0.89815 0.04507 0.14119 0.05189 1.17470 0.81385 0.79322 0.37815 0.75820 0.88070 0.79061 0.09351 0.06347 0.03008 1.17474 0.81382 0.79902 0.36216 0.63480 0.85869 0.92241 0.16512 0.05041 0.03448 1.17472 0.81381 0.79375 0.37715 0.85611 0.74065 0.82669 0.08010 0.11922 0.03362 1.17473 0.81385 0.79782 0.36048 0.68095 0.91541 0.82243 0.15347 0.04318 0.05418 1.17421 0.81426 0.72755 0.72121 0.89609 0.92601 0.91210 0.18777 0.22961 0.20689 1.17419 0.81427 0.72732 0.71209 0.92650 0.95544 0.86058 0.22203 0.22470 0.14493 1.17420 0.81426 0.72711 0.71919 0.89808 0.90015 0.94134 0.18513 0.18641 0.24029 1.17418 0.81429 0.72588 0.71259 0.92886 0.87826 0.93658 0.21389 0.16442 0.22793 0.51395 0.29143 0.51383 0.29104 0.51389 0.28997 0.51382 0.29027 0.51365 0.28763 0.51374 0.28999 0.51388 0.28981 0.51380 0.29011 0.51368 0.29469 0.51357 0.29158 0.51372 0.28906 0.51352 0.28919 0.51433 0.28570 0.51153 0.24425 0.51471 0.28769 0.51347 0.28433 0.51051 0.23908 0.51347 0.27628 0.51276 0.25148 0.51237 0.27265 0.51039 0.24156 0.51035 0.24030 0.50558 0.23512 0.50287 0.25342 0.50388 0.25508 0.50181 0.26125 0.50620 0.24702 0.50058 0.22303 0.50553 0.24001 0.50181 0.25546 0.50248 0.23335 0.50318 0.25244 0.50210 0.22544 0.50560 0.24182 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O 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 H H H H -0.226804 -0.204257 -0.205306 -0.201987 -0.387396 -0.387819 -0.390443 -0.389478 -0.380205 -0.382617 -0.381169 -0.380944 -0.437764 -0.432377 -0.269393 -0.234760 0.223504 0.184363 0.184180 0.183507 -0.795683 -0.762053 -0.786145 -0.776878 0.194617 0.195124 0.196140 0.195909 0.198714 0.196267 0.196318 0.196095 0.191629 0.194848 0.197218 0.197287 0.199971 0.244222 0.197601 0.202200 0.250407 0.210249 0.235767 0.214972 0.248052 0.249348 0.259308 0.243715 0.241047 0.236941 0.246779 0.276391 0.254460 0.242728 0.264171 0.244385 0.272461 0.252582 0.00000 9.22258695e-01 -1.03259011e+00 4.83921895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3441 -2.6246 1.2300 3.7278 -153.3810 -153.7548 -159.6483 -4.9063 12.3945 -7.4076 2.2137 1.8399 -4.0536 -4.9063 12.3945 -7.4076 386.7347 -45.9872 -123.7598 -147.7362 -203.0197 18.0954 145.0686 4.8839 -39.0533 -27.7090 -34038.3000 -1512.7790 -1183.1365 -1088.7344 511.8532 -1195.1984 -32.7850 -122.3798 -45.6129 -6382.9227 -6827.3094 -405.8885 -423.2873 -77.0967 -283.1604 0 -1081.9927521 4.253E-9 2.2E-5 1.6458142,1.3679332,-3.0137474,-3.6476836,9.2149861,-5.5073872 C01 [X(C20H34O4)] 0.9222587 -1.0325901 0.4839219 @ -0.000024297 -0.000033100 -0.000054050 -0.000005922 0.000075274 0.000047927 0.000007693 0.000040282 -0.000083248 -0.000019308 -0.000010529 0.000031724 0.000000971 0.000001009 0.000000088 0.000000139 0.000001741 -0.000001008 -0.000007981 0.000001489 -0.000003015 -0.000001835 0.000002105 -0.000000981 0.000000563 0.000001715 -0.000000297 0.000010977 -0.000001283 0.000003568 0.000009038 0.000003663 -0.000000869 -0.000010432 0.000004944 -0.000005461 -0.000018223 0.000003440 0.000003492 -0.000031386 -0.000009970 0.000027562 0.000021524 0.000006105 0.000000483 0.000026433 -0.000047787 -0.000084147 0.000035900 0.000042814 0.000041366 -0.000000461 -0.000083854 -0.000034323 0.000015627 0.000005550 0.000129098 0.000024602 0.000029511 0.000003561 -0.000007113 -0.000043595 0.000043043 0.000008866 -0.000005900 -0.000048236 -0.000030909 -0.000039981 -0.000020902 -0.000021021 0.000027551 -0.000036637 0.000000340 -0.000003074 0.000001145 0.000000037 -0.000000104 -0.000000498 0.000000521 -0.000000312 0.000001190 -0.000000600 -0.000000206 -0.000001822 -0.000000864 -0.000000785 -0.000000887 0.000001526 -0.000000495 0.000002005 0.000001038 -0.000002692 0.000000622 -0.000000314 0.000000352 -0.000000728 0.000001115 -0.000004786 0.000002842 0.000001929 -0.000002701 -0.000002887 -0.000000872 0.000002170 -0.000000001 -0.000001256 0.000001247 -0.000002234 0.000002490 0.000001119 0.000005889 -0.000003380 -0.000005081 0.000000153 -0.000005284 0.000003398 -0.000001319 0.000003665 -0.000003148 -0.000000210 -0.000000346 -0.000001121 0.000008010 -0.000008638 -0.000001322 -0.000006514 0.000012420 -0.000014979 -0.000006775 0.000011866 0.000010042 -0.000012568 -0.000001298 -0.000009499 -0.000005200 -0.000009261 0.000001190 -0.000002933 -0.000001522 0.000006317 -0.000002825 -0.000000393 0.000008330 -0.000019800 0.000001493 0.000017008 -0.000007527 -0.000013763 0.000001253 0.000012535 0.000002046 0.000008133 0.000012063 0.000004175 0.000005123 0.000012842 0.000005789 0.000006736 -0.000001699 0.000008922 0.000010292 0.000012503 0.000008633 0.000016408 0.000007414 0.000004586 -0.000003040 0.000026674 -0.000009926 -0.000011913 0.000006385 0.000001679 -0.000005056 0.000005418 304.2115999999998 AuxInfo=1/0/N:21,22,23,24,5,6,7,8,9,10,11,12,13,14,17,18,19,20,15,16,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22,23,24)/CRV:15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:58O1O1O1O1CCCCCCCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s15;s3s16;s4s16;s17;s18;s19;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000294444 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C20H34O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:21,22,23,24,5,6,7,8,9,10,11,12,13,14,17,18,19,20,15,16,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22,23,24)/CRV:15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:58O1O1O1O1CCCCCCCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s15;s3s16;s4s16;s17;s18;s19;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21186.inp" -scrdir="/scratch/" chk=000294444-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 16 16 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 1 1 1 1 15.9949146 15.9949146 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 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| 0.000290 0.000061 0.099709 0.022514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.121335e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1857.4112588149 308 712 308 93 93 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 C20H34O4 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 0 304.2115999999998 AuxInfo=1/0/N:21,22,23,24,5,6,7,8,9,10,11,12,13,14,17,18,19,20,15,16,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22,23,24)/CRV:15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:58O1O1O1O1CCCCCCCCCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s15;s3s16;s4s16;s17;s18;s19;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6509789 0.0359440 0.0356634 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= 14553 LenP2D= 44261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.05D-03 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= 278 278 279 279 279 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1081.30057136331 -1081.52643905121 -0.225867687899 -1081.72465858986 -0.198219538654 -1080.59231750722 1.132341082639 -1081.90328444575 -1.310966938533 -1081.99146761937 -0.088183173618 -1081.99302272166 -0.001555102290 -1081.99313061123 -0.000107889564 -1081.99314184718 -0.000011235955 -1081.99266067165 0.000481175533 -1081.99266059882 0.000000072831 -1081.99266159335 -0.000000994532 -1081.99266262934 -0.000001035990 -1081.99266263225 -0.000000002908 -1081.99266263322 -0.000000000970 -1081.99266263331 -0.000000000095 -1081.99266263341 -0.000000000097 -1081.99266263 17 1.076453665527e+03 -6.235571267652e+03 2.219713680677e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 939524096 MDV= 939328435 LenX= 939328435 LenY= 939233130 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= 939523204 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= 530000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 2.88D+02 5.58D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.48D+02 3.14D+00. 174 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.39D-01 2.26D-02. 173 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 5.41D-05 6.33D-04. 79 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 2.34D-09 3.70D-06. 3 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 2.01D-13 3.03D-08. 1 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.20D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 778 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.375 -3.973 206.837 1.032 -1.701 208.104 330.984 -11.217 376.522 1.641 -18.238 408.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6105.600S 2018-04-17T15:07:31.000+02:00 -18.76956 -18.76704 -18.76627 -18.76318 -10.00443 -10.00274 -10.00255 -10.00146 -9.92884 -9.92581 -9.91530 -9.91121 -9.90730 -9.90693 -9.90303 -9.89920 -9.89849 -9.89373 -9.89226 -9.89141 -9.89052 -9.88864 -9.88835 -9.88814 -0.96661 -0.96351 -0.96021 -0.95865 -0.75174 -0.74947 -0.73027 -0.71459 -0.69558 -0.68583 -0.68276 -0.67327 -0.65873 -0.63824 -0.60810 -0.57388 -0.54402 -0.52742 -0.52062 -0.51537 -0.51408 -0.50665 -0.46888 -0.46024 -0.43960 -0.43701 -0.43119 -0.42678 -0.42296 -0.41891 -0.41757 -0.41020 -0.40024 -0.39435 -0.38876 -0.38617 -0.38286 -0.37862 -0.37592 -0.37286 -0.37009 -0.36845 -0.35938 -0.35598 -0.35205 -0.34535 -0.34280 -0.33983 -0.33147 -0.33103 -0.32180 -0.32047 -0.31851 -0.31500 -0.31226 -0.30833 -0.30033 -0.29724 -0.29199 -0.28918 -0.28560 -0.28075 -0.27814 -0.27475 -0.25931 -0.21769 -0.21535 -0.20521 -0.20338 -0.09395 -0.07967 -0.07210 -0.05220 0.06424 0.06595 0.07662 0.08093 0.08265 0.08885 0.09402 0.09912 0.09952 0.10418 0.10765 0.11408 0.11814 0.11946 0.12346 0.12601 0.13069 0.13356 0.13511 0.13734 0.14262 0.14743 0.14796 0.15032 0.15167 0.15495 0.15990 0.16240 0.16378 0.16585 0.16698 0.17208 0.17432 0.18445 0.18620 0.18695 0.18930 0.19178 0.19297 0.19602 0.19869 0.20226 0.20772 0.21318 0.21551 0.21827 0.22236 0.22667 0.23168 0.23297 0.23848 0.23889 0.24326 0.24779 0.25120 0.25893 0.26697 0.26842 0.27103 0.27129 0.28450 0.28794 0.29374 0.29775 0.30367 0.30529 0.31007 0.31371 0.32183 0.32586 0.33593 0.34207 0.34878 0.35295 0.35544 0.37172 0.37554 0.38018 0.38294 0.38779 0.39533 0.39844 0.40852 0.41357 0.41556 0.42596 0.43704 0.44090 0.44422 0.44846 0.45210 0.45945 0.45959 0.46152 0.47648 0.48065 0.48170 0.48766 0.49289 0.50093 0.50266 0.51189 0.51593 0.52484 0.52878 0.53203 0.54181 0.54770 0.55366 0.55804 0.56386 0.57663 0.57907 0.60114 0.62326 0.65906 0.67831 0.70893 0.73209 0.74827 0.75499 0.75866 0.76866 0.77826 0.79076 0.80394 0.82172 0.83810 0.85156 0.86222 0.87073 0.87362 0.88448 0.88956 0.89967 0.91529 0.93042 0.94543 0.94972 0.96198 0.96587 0.97402 0.97747 0.99075 1.00725 1.01217 1.02084 1.02979 1.03576 1.03957 1.04259 1.06159 1.06917 1.07131 1.08387 1.08687 1.09562 1.10709 1.11047 1.11532 1.12915 1.13408 1.14152 1.14577 1.15902 1.16634 1.17112 1.17540 1.18058 1.19035 1.21993 1.22321 1.23443 1.26420 1.28252 1.29173 1.32602 1.33731 1.35299 1.38216 1.44620 1.51221 1.56802 1.66572 1.66831 1.68800 1.71770 22.37787 22.39571 22.48151 22.50077 22.50550 22.54260 22.57176 22.59270 22.60487 22.61306 22.61743 22.62165 22.63279 22.64326 22.65625 22.66818 22.68105 22.68832 22.69140 22.69321 41.52929 41.53228 41.53272 41.54973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O 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 H H H H -0.226827 -0.204263 -0.205333 -0.201948 -0.387402 -0.387835 -0.390450 -0.389493 -0.380162 -0.382628 -0.381260 -0.380935 -0.437557 -0.432551 -0.269375 -0.234164 0.223465 0.184346 0.184110 0.183195 -0.795715 -0.762040 -0.786161 -0.776732 0.194628 0.195125 0.196152 0.195912 0.198713 0.196275 0.196331 0.196099 0.191629 0.194839 0.197230 0.197288 0.199971 0.244201 0.197605 0.202214 0.250322 0.210241 0.235752 0.214967 0.248056 0.249227 0.259322 0.243739 0.241064 0.236945 0.246777 0.276376 0.254451 0.242713 0.264156 0.244374 0.272445 0.252577 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 O O O C C C C C C C C C C C C C C C C C C C C -0.226827 -0.204263 -0.205333 -0.201948 0.002351 0.004229 0.004537 0.002937 0.006306 0.011891 0.062912 0.018884 0.023006 0.018169 -0.021319 0.015062 0.223465 0.184346 0.184110 0.183195 -0.051590 -0.001943 -0.024842 -0.007336 0.00000 -8.69022666e-01 -1.02406058e+00 -5.88945916e-01 2.71375446e+02 -3.97322796e+00 2.06837460e+02 1.03229727e+00 -1.70054959e+00 2.08104290e+02 -35.9956 -18.7031 -6.9062 -6.6567 -3.0827 -0.0022 -0.0006 0.0017 5.3711 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 -26.6360 -18.5409 -5.7574 14.1239 17.7605 23.6777 33.5493 36.3107 45.1559 54.2435 62.4478 74.5680 85.2149 87.2475 113.5816 121.3527 123.6965 134.7904 139.8378 144.5037 147.2656 152.1421 154.6153 157.9095 174.9385 191.8277 214.6257 239.1688 251.5594 271.5789 283.7019 327.7523 341.5924 356.5426 384.6429 405.7349 453.7250 468.3463 478.5021 495.0834 498.5215 538.4361 561.2037 588.2965 596.8931 604.8783 648.3407 713.6914 718.1385 723.4513 734.3158 752.2305 769.1876 782.5106 821.6804 836.5860 862.5096 900.4766 917.1123 940.0740 947.2385 953.7921 967.4092 975.8143 985.8137 988.0359 997.2748 1004.1017 1016.0238 1020.0717 1028.9112 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