Gaussian 09 GINC-KIMIK2072 CBGUSER 000272867 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 428.2659999999997 0 1 AuxInfo=1/0/N:33,31,32,27,28,12,13,29,30,21,22,11,20,19,23,24,16,17,10,25,26,14,15,18,9,8,5,6,7,2,3,4,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)(20,21)(22,23)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1O1O1NNCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s12;s2s8;s3s8;s14;s15s16;s1s4s10;s5s13;s9s19;s16;s17;;s23;s6s9s23;s7s9s24;s21;s22s27;s23;s24;s29;s30s31;s1;s10;s11;s11;s12;s12;s13;s13;s20;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16674.inp" -scrdir="/scratch/" chk=000272867.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 000272867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 19 20 20 21 21 22 22 23 23 23 24 24 27 27 28 29 29 30 30 31 31 32 33 33 33 18 33 14 15 18 19 25 26 10 14 15 20 25 26 11 18 34 12 35 36 13 37 38 19 39 40 16 17 17 21 22 20 41 42 27 43 28 44 24 25 29 26 30 28 45 46 31 47 32 48 32 49 50 51 52 53 1.3786 1.4534 1.2036 1.1991 1.2036 1.2046 1.2013 1.2037 1.4745 1.4445 1.4543 1.4675 1.447 1.442 1.5373 1.5381 1.1332 1.5323 1.1156 1.1123 1.533 1.109 1.1096 1.5159 1.1066 1.1126 1.4981 1.5011 1.4234 1.3782 1.378 1.5349 1.1175 1.1176 1.4155 1.0904 1.4159 1.091 1.4239 1.5017 1.3778 1.502 1.3778 1.3898 1.0909 1.0909 1.4158 1.0909 1.4158 1.0901 1.3897 1.0913 1.0912 1.0946 1.0947 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 10 10 14 20 20 25 8 8 8 11 11 18 10 10 10 12 12 35 11 11 11 13 13 37 12 12 12 19 19 39 2 2 8 3 3 8 14 14 17 15 15 16 1 1 4 5 5 13 9 9 9 19 19 41 16 16 27 17 17 28 24 24 25 23 23 26 6 6 9 7 7 9 21 21 28 22 22 27 23 23 31 24 24 32 29 29 32 30 30 31 1 1 1 51 51 52 1 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 33 14 15 15 25 26 26 11 18 34 18 34 34 12 35 36 35 36 36 13 37 38 37 38 38 19 39 40 39 40 40 8 16 16 8 17 17 17 21 21 16 22 22 4 10 10 13 20 20 19 41 42 41 42 42 27 43 43 28 44 44 25 29 29 26 30 30 9 23 23 9 24 24 28 45 45 27 46 46 31 47 47 32 48 48 32 49 49 31 50 50 51 52 53 52 53 53 116.6516 122.2755 125.0779 112.4878 122.9267 123.2727 112.7491 112.0875 108.947 107.8024 111.1327 109.9785 106.692 111.3729 110.3461 109.1253 110.6697 110.2933 104.8274 111.8763 110.1749 109.8148 110.1819 108.9761 105.6193 111.1344 110.1806 109.9601 111.2292 108.8342 105.3321 123.5542 131.5743 104.8533 124.3081 131.4847 104.2066 109.0021 129.7493 121.2465 109.4095 129.3704 121.2185 122.1592 107.8545 129.9241 122.7494 122.9906 114.2588 112.2461 109.0254 109.1112 109.3671 109.7814 107.1751 117.6614 121.4707 120.8679 117.6573 121.2747 121.0654 109.1044 121.2479 129.6464 109.0462 121.1682 129.7841 124.0832 131.4015 104.4586 124.2162 131.1056 104.6128 121.0926 118.8723 120.0349 121.1189 118.8656 120.0154 117.6878 121.4465 120.8652 117.72 121.4711 120.8082 121.082 118.8744 120.0433 121.094 118.8874 120.0182 108.887 102.6024 110.0669 112.0575 110.7827 112.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 18 18 18 14 14 14 15 15 15 10 10 15 15 10 10 14 14 25 25 25 26 26 26 20 20 26 26 20 20 25 25 8 8 8 18 18 18 34 34 34 8 8 11 11 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 39 39 40 40 2 2 8 8 3 3 8 8 14 14 21 21 14 14 17 17 15 15 16 16 5 5 5 13 13 13 16 16 43 43 17 17 44 44 25 25 29 29 24 24 29 29 24 24 25 25 23 23 30 30 23 23 26 26 21 21 45 45 23 23 47 47 24 24 48 48 29 29 49 49 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 18 18 33 33 33 10 10 10 10 10 10 14 14 14 14 15 15 15 15 20 20 20 20 20 20 25 25 25 25 26 26 26 26 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 27 27 27 27 28 28 28 28 24 24 24 24 25 25 25 25 29 29 29 29 26 26 26 26 30 30 30 30 28 28 28 28 31 31 31 31 32 32 32 32 32 32 32 32 4 10 51 52 53 11 18 34 11 18 34 2 16 2 16 3 17 3 17 19 41 42 19 41 42 6 23 6 23 7 24 7 24 12 35 36 12 35 36 12 35 36 1 4 1 4 1 4 13 37 38 13 37 38 13 37 38 19 39 40 19 39 40 19 39 40 5 20 5 20 5 20 17 21 17 21 16 22 16 22 15 22 15 22 27 43 27 43 28 44 28 44 9 41 42 9 41 42 28 45 28 45 27 46 27 46 26 30 26 30 6 9 6 9 31 47 31 47 7 9 7 9 32 48 32 48 22 46 22 46 32 49 32 49 31 50 31 50 30 50 30 50 -2.2582 -179.6545 -69.9169 171.1889 51.6995 131.9998 -104.5863 10.8297 -52.9302 70.4836 -174.1003 -4.1182 177.2691 -179.7527 1.6346 2.6643 -177.5897 178.1538 -2.1002 78.056 -43.2786 -160.026 -89.3596 149.3058 32.5585 12.1377 -170.3273 -179.2547 -1.7197 -12.3933 170.263 179.0446 1.7009 -71.6243 51.7011 166.3765 166.1993 -70.4753 44.2001 48.2835 171.6089 -73.7157 -175.0198 7.8547 -51.0387 131.8357 68.8502 -108.2753 173.3659 50.4366 -65.4942 50.2252 -72.7041 171.3651 -65.3135 171.7573 55.8264 -70.2282 166.0143 50.3438 52.6971 -71.0604 173.2691 168.1478 44.3903 -71.2802 96.9306 -83.4579 -139.9116 39.6998 -24.3037 155.3078 -178.9058 0.5598 -0.4513 179.0143 -178.5332 1.9357 1.7469 -177.7843 -0.825 178.7512 179.6556 -0.7682 -179.1598 0.8148 0.2492 -179.7762 -179.7948 0.7831 0.7222 -178.6998 -3.9746 117.1638 -125.5099 176.415 -62.4466 54.8797 0.2708 -179.8733 -179.704 0.1519 -0.2018 179.9023 179.2216 -0.6744 -0.0351 179.5623 -179.6511 -0.0537 178.3058 1.0278 -2.1205 -179.3986 0.0432 179.7921 -179.4855 0.2633 -178.0609 -0.9763 2.3874 179.4721 0.0237 -179.6862 179.5284 -0.1815 -0.3002 179.5946 179.8455 -0.2597 -0.0057 179.7831 -179.7561 0.0327 0.0139 -179.7671 179.7257 -0.0553 -0.0233 179.7552 -179.8096 -0.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 305 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28441 NPrTT= 147906 LenC2= 22755 LenP2D= 68125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 6.00D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00269 0.00287 0.00420 0.00467 0.00615 0.00738 0.00816 0.00945 0.00983 0.01038 0.01171 0.01228 0.01289 0.01592 0.01618 0.01715 0.01730 0.01890 0.01975 0.01988 0.01989 0.02047 0.02054 0.02065 0.02065 0.02125 0.02137 0.02198 0.02204 0.02220 0.02226 0.02927 0.03538 0.03646 0.03872 0.04070 0.04185 0.04348 0.04491 0.04532 0.04748 0.04813 0.04910 0.05285 0.05461 0.06408 0.06998 0.07621 0.08111 0.08316 0.08814 0.09859 0.10206 0.10650 0.12075 0.12428 0.12905 0.13381 0.15414 0.15898 0.15987 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16023 0.16118 0.18656 0.19890 0.20822 0.21797 0.22001 0.22008 0.22326 0.22452 0.22618 0.22854 0.23737 0.24265 0.24511 0.24543 0.24871 0.24942 0.24962 0.24994 0.24996 0.25005 0.25075 0.25094 0.25183 0.25634 0.26111 0.26334 0.28603 0.28710 0.29223 0.29397 0.29603 0.30284 0.30678 0.30895 0.31049 0.31774 0.31815 0.31930 0.32108 0.32202 0.32383 0.32393 0.32669 0.32747 0.32975 0.34161 0.34259 0.34280 0.34500 0.34660 0.34675 0.34697 0.34705 0.34709 0.34712 0.34776 0.34814 0.35263 0.35708 0.36667 0.37395 0.37530 0.38042 0.39326 0.39873 0.40778 0.40790 0.42099 0.42644 0.45618 0.46151 0.47429 0.47842 0.47866 0.48310 0.49081 0.50959 0.80380 1.01800 1.02566 1.02997 1.03816 1.05123 RFO step: Lambda=-2.56683716D-07. 1 2 3 0.00180809 0.00000196 0.00000000 0.00000127 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 2.62932 2.80647 2.37629 2.36746 2.35860 2.37189 2.36979 2.37531 2.77115 2.69123 2.70196 2.74622 2.69969 2.68755 2.93173 2.91649 2.10186 2.91742 2.08559 2.08572 2.95511 2.09243 2.09280 2.87209 2.09184 2.08779 2.82642 2.82898 2.67366 2.65094 2.64851 2.92991 2.09384 2.08692 2.68092 2.06828 2.68132 2.06920 2.67856 2.83099 2.64997 2.82670 2.64964 2.68045 2.06991 2.07033 2.68268 2.06804 2.68198 2.06816 2.67940 2.06963 2.06967 2.08313 2.07615 2.08403 2.01274 2.15091 2.17317 1.95595 2.17287 2.14421 1.95925 1.97158 1.89775 1.83084 2.00982 1.89539 1.84566 1.94124 1.90733 1.88439 1.94103 1.91776 1.86986 1.96678 1.91863 1.91221 1.91547 1.88393 1.86366 1.92175 1.90326 1.91429 1.91913 1.90641 1.89884 2.17644 2.26402 1.84272 2.18313 2.26313 1.83691 1.89283 2.26888 2.12145 1.89629 2.26914 2.11775 2.15582 1.93539 2.18985 2.15455 2.11183 2.01642 1.95742 1.87934 1.92497 1.88874 1.91923 1.89226 2.05167 2.10858 2.12292 2.05352 2.10520 2.12440 1.89435 2.11912 2.26972 1.89271 2.12012 2.27033 2.17670 2.27018 1.83620 2.17062 2.27052 1.84200 2.11036 2.08917 2.08363 2.11160 2.08974 2.08184 2.05151 2.10874 2.12292 2.05155 2.10686 2.12476 2.11225 2.08796 2.08298 2.11182 2.08883 2.08252 1.91747 1.82758 1.92257 1.94273 1.90818 1.94416 -0.02351 -3.09848 -1.06201 3.13328 1.04108 2.00596 -2.02340 -0.05545 -1.22783 1.02600 2.99395 -0.07089 3.06951 -3.13053 0.00987 0.07392 -3.06270 3.13233 -0.00430 1.79496 -0.28106 -2.34275 -1.21122 2.99594 0.93425 0.11638 -3.03894 3.13513 -0.02019 -0.10698 3.04391 -3.12806 0.02283 -1.24173 0.90795 2.93612 2.84663 -1.28687 0.74130 0.78156 2.93125 -1.32377 -2.85272 0.35708 -0.62034 2.58946 1.47233 -1.60106 3.11305 0.97046 -1.07240 0.98280 -1.15979 3.08053 -1.08457 3.05602 1.01316 -1.27465 2.90143 0.82370 0.86970 -1.23739 2.96806 2.89460 0.78750 -1.29023 1.58028 -1.53139 -2.60537 0.56615 -0.52284 2.64868 3.12853 -0.00551 -0.01179 3.13736 -3.13975 -0.00249 -0.00344 3.13382 0.00944 -3.12827 -3.13894 0.00654 3.12918 -0.00757 -0.00400 -3.14076 -3.14003 -0.01069 -0.00324 3.12610 -0.44907 1.62142 -2.59778 2.66339 -1.54930 0.51468 -0.00150 -3.13782 3.13521 -0.00110 -0.00226 3.13465 -3.13145 0.00545 0.00439 3.13928 -3.13468 0.00021 3.13591 0.00907 -0.00849 -3.13534 0.00080 3.13795 -3.13766 -0.00051 3.13541 -0.01621 0.00129 3.13285 -0.00093 -3.13703 3.13236 -0.00375 0.00469 -3.13223 3.14102 0.00409 -0.00109 3.13749 -3.13820 0.00038 0.00063 -3.13679 3.13668 -0.00074 0.00038 3.13781 -3.13820 -0.00077 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00001 0.00007 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00006 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 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-0.00137 -0.00133 -0.00136 0.00135 0.00119 0.00139 0.00141 0.00125 0.00145 -0.00071 -0.00018 -0.00078 -0.00025 -0.00107 0.00028 -0.00103 0.00032 -0.00243 -0.00231 -0.00235 -0.00249 -0.00237 -0.00241 0.00148 0.00004 0.00153 0.00009 0.00055 -0.00058 0.00050 -0.00063 0.00016 0.00015 0.00016 0.00014 0.00013 0.00014 0.00022 0.00021 0.00022 -0.00148 -0.00239 -0.00153 -0.00244 -0.00170 -0.00261 -0.00102 -0.00094 -0.00089 -0.00105 -0.00097 -0.00092 -0.00103 -0.00095 -0.00090 -0.00005 -0.00033 -0.00033 -0.00027 -0.00055 -0.00055 -0.00008 -0.00037 -0.00036 0.00060 0.00062 0.00110 0.00112 0.00069 0.00071 0.00063 0.00056 0.00006 -0.00001 0.00116 0.00125 -0.00028 -0.00019 0.00013 0.00006 0.00020 0.00012 0.00000 0.00001 -0.00007 -0.00007 -0.00019 0.00004 -0.00009 0.00014 0.00100 0.00093 0.00113 0.00099 0.00091 0.00112 0.00001 -0.00004 0.00000 -0.00005 0.00002 0.00016 -0.00020 -0.00007 -0.00091 -0.00053 -0.00059 -0.00020 -0.00102 0.00053 -0.00139 0.00016 0.00018 -0.00017 0.00058 0.00023 -0.00027 0.00095 -0.00070 0.00052 0.00010 -0.00015 0.00057 0.00033 0.00002 -0.00011 0.00007 -0.00006 -0.00006 -0.00016 0.00030 0.00020 0.00003 -0.00012 0.00027 0.00012 -0.00004 0.00010 0.00006 0.00020 2.62939 2.80641 2.37629 2.36744 2.35856 2.37188 2.36979 2.37531 2.77110 2.69128 2.70202 2.74628 2.69969 2.68770 2.93185 2.91650 2.10183 2.91752 2.08561 2.08570 2.95509 2.09239 2.09279 2.87220 2.09186 2.08777 2.82645 2.82907 2.67370 2.65095 2.64853 2.92998 2.09382 2.08691 2.68094 2.06827 2.68137 2.06916 2.67858 2.83102 2.64997 2.82667 2.64965 2.68043 2.06992 2.07033 2.68271 2.06804 2.68202 2.06817 2.67938 2.06963 2.06968 2.08314 2.07615 2.08402 2.01287 2.15065 2.17342 1.95595 2.17285 2.14424 1.95924 1.97157 1.89789 1.83093 2.00961 1.89531 1.84575 1.94134 1.90733 1.88434 1.94096 1.91774 1.86989 1.96659 1.91849 1.91223 1.91559 1.88412 1.86367 1.92209 1.90353 1.91423 1.91905 1.90604 1.89873 2.17645 2.26398 1.84275 2.18329 2.26301 1.83687 1.89280 2.26890 2.12146 1.89634 2.26908 2.11775 2.15581 1.93513 2.19017 2.15449 2.11167 2.01664 1.95723 1.87938 1.92484 1.88871 1.91947 1.89233 2.05166 2.10862 2.12290 2.05348 2.10520 2.12443 1.89439 2.11908 2.26971 1.89271 2.12013 2.27032 2.17672 2.27016 1.83618 2.17068 2.27047 1.84200 2.11037 2.08915 2.08366 2.11163 2.08970 2.08185 2.05154 2.10875 2.12289 2.05155 2.10689 2.12473 2.11224 2.08794 2.08300 2.11182 2.08882 2.08254 1.91750 1.82763 1.92261 1.94266 1.90814 1.94415 -0.02286 -3.09874 -1.06337 3.13195 1.03972 2.00731 -2.02221 -0.05406 -1.22643 1.02724 2.99540 -0.07161 3.06933 -3.13131 0.00962 0.07285 -3.06242 3.13130 -0.00397 1.79253 -0.28337 -2.34510 -1.21370 2.99357 0.93185 0.11786 -3.03890 3.13667 -0.02010 -0.10643 3.04333 -3.12756 0.02220 -1.24157 0.90810 2.93628 2.84677 -1.28674 0.74144 0.78179 2.93146 -1.32355 -2.85420 0.35468 -0.62187 2.58701 1.47063 -1.60367 3.11203 0.96952 -1.07329 0.98175 -1.16076 3.07961 -1.08560 3.05508 1.01226 -1.27470 2.90110 0.82338 0.86943 -1.23795 2.96751 2.89452 0.78714 -1.29059 1.58088 -1.53077 -2.60427 0.56726 -0.52214 2.64939 3.12916 -0.00495 -0.01173 3.13735 -3.13859 -0.00124 -0.00372 3.13363 0.00957 -3.12821 -3.13874 0.00665 3.12919 -0.00756 -0.00408 -3.14083 -3.14021 -0.01065 -0.00333 3.12624 -0.44806 1.62235 -2.59664 2.66438 -1.54839 0.51580 -0.00150 -3.13786 3.13521 -0.00115 -0.00223 3.13480 -3.13165 0.00538 0.00347 3.13875 -3.13527 0.00001 3.13489 0.00959 -0.00988 -3.13518 0.00098 3.13778 -3.13708 -0.00028 3.13514 -0.01526 0.00059 3.13337 -0.00083 -3.13718 3.13293 -0.00342 0.00471 -3.13235 3.14109 0.00403 -0.00115 3.13733 -3.13790 0.00057 0.00066 -3.13691 3.13695 -0.00062 0.00034 3.13792 -3.13815 -0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.007200 0.001808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.139544e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 19 20 20 21 21 22 22 23 23 23 24 24 27 27 28 29 29 30 30 31 31 32 33 33 33 18 33 14 15 18 19 25 26 10 14 15 20 25 26 11 18 34 12 35 36 13 37 38 19 39 40 16 17 17 21 22 20 41 42 27 43 28 44 24 25 29 26 30 28 45 46 31 47 32 48 32 49 50 51 52 53 1.3914 1.4851 1.2575 1.2528 1.2481 1.2552 1.254 1.257 1.4664 1.4241 1.4298 1.4532 1.4286 1.4222 1.5514 1.5433 1.1123 1.5438 1.1036 1.1037 1.5638 1.1073 1.1075 1.5198 1.107 1.1048 1.4957 1.497 1.4148 1.4028 1.4015 1.5504 1.108 1.1043 1.4187 1.0945 1.4189 1.095 1.4174 1.4981 1.4023 1.4958 1.4021 1.4184 1.0954 1.0956 1.4196 1.0944 1.4192 1.0944 1.4179 1.0952 1.0952 1.1023 1.0987 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 10 10 14 20 20 25 8 8 8 11 11 18 10 10 10 12 12 35 11 11 11 13 13 37 12 12 12 19 19 39 2 2 8 3 3 8 14 14 17 15 15 16 1 1 4 5 5 13 9 9 9 19 19 41 16 16 27 17 17 28 24 24 25 23 23 26 6 6 9 7 7 9 21 21 28 22 22 27 23 23 31 24 24 32 29 29 32 30 30 31 1 1 1 51 51 52 1 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 33 14 15 15 25 26 26 11 18 34 18 34 34 12 35 36 35 36 36 13 37 38 37 38 38 19 39 40 39 40 40 8 16 16 8 17 17 17 21 21 16 22 22 4 10 10 13 20 20 19 41 42 41 42 42 27 43 43 28 44 44 25 29 29 26 30 30 9 23 23 9 24 24 28 45 45 27 46 46 31 47 47 32 48 48 32 49 49 31 50 50 51 52 53 52 53 53 115.3215 123.2379 124.5135 112.0675 124.4964 122.854 112.2567 112.9632 108.7328 104.8994 115.154 108.598 105.7485 111.2247 109.2819 107.9675 111.2126 109.8798 107.1354 112.6884 109.9294 109.5617 109.7484 107.9414 106.7798 110.1081 109.0488 109.6809 109.9582 109.229 108.7953 124.7008 129.719 105.5802 125.0843 129.6676 105.2474 108.4514 129.9971 121.5501 108.6492 130.0124 121.3379 123.5194 110.8896 125.4693 123.4463 120.999 115.5322 112.1517 107.6783 110.2928 108.2166 109.9636 108.4185 117.5522 120.8127 121.6345 117.658 120.6191 121.7191 108.538 121.4165 130.0453 108.4443 121.4738 130.0806 124.716 130.0717 105.2067 124.3675 130.0913 105.5386 120.915 119.7009 119.3835 120.9856 119.7334 119.2805 117.543 120.8218 121.6346 117.5453 120.7144 121.7396 121.0229 119.6312 119.3457 120.9985 119.6813 119.3198 109.8629 104.7127 110.1549 111.3103 109.3306 111.3922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 33 33 18 18 18 14 14 14 15 15 15 10 10 15 15 10 10 14 14 25 25 25 26 26 26 20 20 26 26 20 20 25 25 8 8 8 18 18 18 34 34 34 8 8 11 11 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 39 39 40 40 2 2 8 8 3 3 8 8 14 14 21 21 14 14 17 17 15 15 16 16 5 5 5 13 13 13 16 16 43 43 17 17 44 44 25 25 29 29 24 24 29 29 24 24 25 25 23 23 30 30 23 23 26 26 21 21 45 45 23 23 47 47 24 24 48 48 29 29 49 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 18 18 33 33 33 10 10 10 10 10 10 14 14 14 14 15 15 15 15 20 20 20 20 20 20 25 25 25 25 26 26 26 26 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 27 27 27 27 28 28 28 28 24 24 24 24 25 25 25 25 29 29 29 29 26 26 26 26 30 30 30 30 28 28 28 28 31 31 31 31 32 32 32 32 32 32 32 4 10 51 52 53 11 18 34 11 18 34 2 16 2 16 3 17 3 17 19 41 42 19 41 42 6 23 6 23 7 24 7 24 12 35 36 12 35 36 12 35 36 1 4 1 4 1 4 13 37 38 13 37 38 13 37 38 19 39 40 19 39 40 19 39 40 5 20 5 20 5 20 17 21 17 21 16 22 16 22 15 22 15 22 27 43 27 43 28 44 28 44 9 41 42 9 41 42 28 45 28 45 27 46 27 46 26 30 26 30 6 9 6 9 31 47 31 47 7 9 7 9 32 48 32 48 22 46 22 46 32 49 32 49 31 50 31 50 30 50 30 -1.347 -177.5297 -60.8485 179.5235 59.6497 114.933 -115.9322 -3.1769 -70.3496 58.7852 171.5406 -4.0618 175.8699 -179.3664 0.5653 4.2354 -175.4799 179.469 -0.2463 102.8439 -16.1035 -134.2296 -69.3977 171.6549 53.5288 6.6683 -174.1183 179.63 -1.1566 -6.1292 174.4033 -179.2247 1.3078 -71.1461 52.0217 168.2273 163.0998 -73.7323 42.4732 44.7804 167.9483 -75.8462 -163.4488 20.459 -35.5428 148.3649 84.3583 -91.7339 178.3649 55.6035 -61.4439 56.3102 -66.4512 176.5014 -62.1414 175.0972 58.0498 -73.0323 166.2399 47.1948 49.8303 -70.8974 170.0574 165.8484 45.1206 -73.9245 90.5432 -87.7422 -149.2769 32.4377 -29.9564 151.7582 179.2516 -0.3157 -0.6754 179.7573 -179.8946 -0.1428 -0.1973 179.5545 0.5409 -179.2365 -179.848 0.3746 179.289 -0.4338 -0.2294 -179.9521 -179.9103 -0.6124 -0.1856 179.1122 -25.7297 92.9004 -148.8418 152.6013 -88.7686 29.4892 -0.0862 -179.7836 179.6342 -0.0632 -0.1292 179.6022 -179.4189 0.3125 0.2514 179.8675 -179.604 0.0121 179.6745 0.5195 -0.4867 -179.6418 0.046 179.7915 -179.7749 -0.0294 179.6457 -0.9289 0.0737 179.4991 -0.0531 -179.7388 179.4709 -0.2148 0.2688 -179.4638 179.9672 0.2346 -0.0624 179.7649 -179.8058 0.0215 0.0362 -179.7246 179.7185 -0.0423 0.0219 179.7835 -179.8059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 428.2659999999997 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0.00380 -0.05487 0.00230 0.00881 0.04195 -0.00214 -0.00445 0.00486 0.00057 -0.00791 0.01612 -0.00050 0.02446 -0.01179 0.07931 -0.05119 0.04890 0.05347 0.00610 0.13009 0.00037 0.01152 0.00141 -0.00295 0.01123 -0.00839 -0.02796 -0.00825 -0.02012 -0.00078 0.00157 -0.00014 0.00038 -0.00046 -0.00553 -0.00552 -0.09124 0.00052 0.00520 0.01600 0.06468 -0.23464 0.09819 -0.06617 -0.36497 -0.05841 -0.58770 -0.73085 0.00267 0.21718 -0.09828 0.23429 0.12436 -0.32621 -0.24028 -0.18909 -0.30235 -0.05076 0.08865 -0.13020 0.16452 -0.36476 0.26129 0.19880 -0.17485 -0.24624 -0.55820 -0.26265 1.10617 -0.98467 0.10550 -0.49255 0.11219 -0.18702 0.09064 -0.22455 -0.15523 -0.23243 -0.53414 0.43854 -0.01623 -0.41904 0.07979 -0.11159 -0.27172 0.08689 -0.14141 0.00423 -0.05469 -0.05159 0.08036 0.07090 -0.08428 0.04908 0.00550 0.02515 0.28199 -0.04163 -0.09573 -0.04020 -0.04937 0.06811 0.03507 -0.04684 0.11065 0.02321 0.01485 0.13082 -0.07194 0.17420 0.11942 0.03349 -0.02102 0.00278 -0.09462 0.09144 -0.03517 0.13180 -0.14502 -0.05863 0.04936 0.00135 -0.10859 -0.01997 0.05121 -0.02531 -0.02794 0.02974 0.05385 -0.08963 -0.05397 -0.16486 -0.08692 0.06973 -0.02349 0.01246 -0.04284 0.03951 -0.09356 -0.10758 0.03541 0.02153 -0.06469 -0.04610 -0.26667 -0.07599 -0.17910 0.16733 -0.00415 -0.13089 -0.04943 -0.01125 0.06065 -0.15126 0.03037 -0.03102 -0.00750 0.05474 -0.00707 0.03066 -0.03839 -0.07796 0.03057 0.06927 -0.08300 -0.02489 0.09150 0.10030 0.14670 0.19714 0.18727 -0.06809 0.09022 -0.20137 0.41858 -0.06393 0.10151 -0.22719 0.12552 -0.03692 0.01045 0.28899 0.25230 0.27453 -0.56346 0.21529 -0.46760 -0.83614 0.26331 0.04732 0.20135 0.50204 0.14061 -0.10106 -0.43081 -0.03079 0.49753 -0.29090 -0.18864 -0.24391 0.11090 -0.13563 -0.24130 -0.10083 0.08342 -0.14346 -0.28037 0.09591 0.21240 -0.11045 -0.32241 0.61057 0.64783 -0.43842 -1.71039 0.58974 0.11627 -0.31490 0.02255 -0.25323 0.30027 -0.33690 -0.12697 0.22290 0.39927 -0.06934 -0.26472 -0.06058 -0.06360 0.30571 -0.03658 -0.03429 -0.11088 -0.11967 0.07321 0.04753 0.01954 0.07057 -0.04486 -0.01985 -0.09143 -0.25467 0.23536 0.09229 0.28890 -0.15099 -0.18207 0.00973 0.22004 0.07920 0.03981 0.00018 -0.00310 0.01675 0.02925 0.00047 0.01643 -0.16702 -0.00400 -0.00447 -0.01363 -0.00051 -0.00843 -0.00576 0.01143 0.00526 -0.00704 -0.00669 -0.00069 -0.00026 0.01642 0.01195 0.00370 0.00006 -0.00111 0.00095 0.00269 0.05303 -0.00965 -0.00845 0.00129 -0.01224 0.00916 0.00510 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1.6278 2.3187 -0.7348 2.9268 -184.8317 -158.8835 -185.9244 21.5384 7.1485 1.6738 -8.2852 17.6630 -9.3779 21.5384 7.1485 1.6738 178.2223 49.8529 3.6643 -86.2695 50.9425 109.5034 15.8540 -20.9629 26.7519 70.3198 -12295.3248 -5176.8561 -1938.2612 23.4709 485.2908 -445.3686 -35.7127 86.6048 20.2128 -2852.9131 -2497.3038 -1119.6277 -135.7137 78.1625 -43.2463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.2659999999997 AuxInfo=1/0/N:33,31,32,27,28,12,13,29,30,21,22,11,20,19,23,24,16,17,10,25,26,14,15,18,9,8,5,6,7,2,3,4,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)(20,21)(22,23)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1O1O1NNCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s12;s2s8;s3s8;s14;s15s16;s1s4s10;s5s13;s9s19;s16;s17;;s23;s6s9s23;s7s9s24;s21;s22s27;s23;s24;s29;s30s31;s1;s10;s11;s11;s12;s12;s13;s13;s20;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1707817 0.0954297 0.0750118 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= 347 348 349 349 349 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28441 NPrTT= 147906 LenC2= 23094 LenP2D= 69241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 6.05D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 353 353 353 354 354 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1560.03868035529 -1559.60731611741 0.431364237880 -1560.55587475509 -0.948558637679 -1560.66723847514 -0.111363720048 -1560.70431681188 -0.037078336745 -1560.71169561013 -0.007378798246 -1560.71279004904 -0.001094438917 -1560.71288757172 -0.000097522680 -1560.71289558523 -0.000008013503 -1560.71305060552 -0.000155020289 -1560.71306782276 -0.000017217246 -1560.71306426227 0.000003560492 -1560.71306828175 -0.000004019475 -1560.71306842179 -0.000000140040 -1560.71306842521 -0.000000003427 -1560.71306842552 -0.000000000307 -1560.71306842563 -0.000000000105 -1560.71306843 17 1.554930925323e+03 -1.030280522018e+04 3.859088098627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433796 IEndB= 433796 NGot= 402653184 MDV= 402373299 LenX= 402373299 LenY= 402235958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.40409339e-01 9.12243208e-01 -2.89098553e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006765515 -0.011193413 -0.013126185 -0.057013940 -0.022945836 -0.048854370 0.050987638 -0.025228744 0.056641072 -0.021876159 0.051153165 0.040216726 0.025730155 -0.007264452 0.071606905 0.037375158 -0.061979034 -0.030203327 -0.068557060 0.034241156 0.000072951 -0.001468873 0.002492595 -0.004136991 -0.002766164 -0.002301212 0.002238881 -0.005805651 0.008354583 0.000382577 0.010301617 -0.007571747 0.005642247 -0.008497149 0.002507288 -0.005126719 0.003330990 -0.016413270 -0.005246360 0.059765582 0.016768407 0.051439305 -0.056975045 0.021301749 -0.059111986 0.006371633 -0.015833714 0.010372465 -0.009584961 -0.015082628 -0.006110248 0.017528014 -0.036453886 -0.039318251 -0.020014506 0.001571462 -0.065589899 0.007904878 0.014528004 -0.008118122 -0.006285734 0.011324036 -0.008440389 0.009000484 0.010649807 0.006296383 -0.018784899 -0.001198228 -0.006533942 -0.001954863 -0.016809850 -0.011265573 -0.044225565 0.063337348 0.026573413 0.069357603 -0.038873887 -0.005459326 -0.012087418 0.004949280 -0.011942386 0.012971689 0.003216693 0.011551606 0.014900105 -0.001285980 0.004133984 -0.000538774 0.012536172 0.008291702 0.015391024 -0.008687237 -0.000562105 -0.009363493 0.013527689 0.006155934 -0.001510587 -0.006283878 0.000162837 0.008920766 0.006700120 0.009217428 -0.006589538 -0.000368329 -0.004817825 -0.001657301 0.004710961 -0.004535019 -0.000170442 0.000076458 0.000483966 0.000361328 0.000057462 0.001050718 0.001053830 0.004225073 -0.001532582 -0.000314915 0.004791509 0.001188099 -0.002665944 0.001601375 0.006092018 0.005928700 -0.003038998 0.003193471 -0.002188435 -0.000660652 -0.001925367 0.001363836 -0.000956761 0.001188001 -0.000200543 0.003088957 -0.000823912 0.000938963 0.003075402 0.000151314 0.001327548 -0.002023438 -0.000926233 -0.002664418 0.001698602 0.000210930 0.002180539 0.001071187 0.001579286 0.001337379 0.001908250 0.001860264 0.000134214 -0.000301563 0.006841547 -0.002687437 -0.003719046 0.005344168 -0.004779373 0.001010994 0.003526920 0.071606905 0.021819009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1560.74494458152 -1560.74499724234 -0.000052660820 -1560.74499537461 0.000001867736 -1560.74499769632 -0.000002321713 -1560.74499770844 -0.000000012124 -1560.74499775681 -0.000000048368 -1560.74499775883 -0.000000002017 -1560.74499775898 -0.000000000150 -1560.74499775894 0.000000000042 -1560.74499776 9 1.553491422076e+03 -1.034974987496e+04 3.883413640309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433796 IEndB= 433796 NGot= 402653184 MDV= 402373299 LenX= 402373299 LenY= 402235958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813384 -18.777494 -18.776660 -18.769566 -18.767313 -18.764021 -18.763128 -14.065315 -14.053324 -10.033951 -10.033923 -10.033340 -10.024204 -10.021171 -10.003019 -9.967237 -9.961021 -9.952734 -9.946039 -9.945711 -9.941286 -9.941066 -9.939995 -9.939681 -9.935749 -9.934773 -9.932529 -9.932305 -9.931884 -9.931464 -9.917183 -9.911780 -9.900354 -1.014877 -0.995499 -0.982821 -0.976279 -0.966690 -0.964527 -0.936123 -0.895052 -0.884446 -0.814988 -0.807005 -0.756980 -0.748798 -0.727752 -0.713384 -0.704266 -0.696454 -0.679355 -0.657242 -0.629883 -0.625686 -0.614695 -0.592751 -0.580998 -0.569066 -0.561515 -0.547710 -0.531098 -0.528583 -0.502598 -0.497511 -0.480374 -0.474707 -0.467613 -0.465229 -0.451313 -0.443800 -0.440321 -0.431513 -0.429600 -0.423842 -0.417739 -0.417119 -0.414124 -0.412086 -0.409036 -0.407117 -0.402732 -0.396927 -0.390022 -0.384556 -0.382270 -0.378701 -0.378020 -0.369919 -0.362712 -0.359374 -0.356000 -0.352579 -0.348301 -0.347257 -0.343348 -0.342960 -0.338170 -0.337045 -0.329205 -0.324078 -0.315407 -0.311172 -0.309132 -0.296897 -0.263714 -0.261951 -0.259543 -0.254113 -0.252303 -0.250881 -0.248727 -0.239384 -0.238879 -0.231694 -0.230140 -0.220181 -0.211436 -0.127569 -0.115784 -0.082911 -0.076898 -0.073343 -0.048770 -0.025601 -0.016240 0.007866 0.016535 0.039421 0.062372 0.068964 0.081477 0.083795 0.091156 0.092524 0.095469 0.097777 0.100906 0.104956 0.106179 0.111287 0.114547 0.117375 0.122223 0.125879 0.127626 0.129022 0.132523 0.142067 0.144754 0.146447 0.152541 0.158485 0.164241 0.164744 0.169589 0.171496 0.175479 0.180302 0.184720 0.187086 0.193112 0.196805 0.200002 0.201549 0.210546 0.212001 0.217552 0.222332 0.232088 0.233734 0.239031 0.242701 0.245841 0.249904 0.252157 0.255991 0.257498 0.259822 0.263051 0.266585 0.273253 0.276846 0.281512 0.284222 0.291634 0.293937 0.299316 0.301756 0.307878 0.313122 0.315433 0.317473 0.325390 0.327266 0.329076 0.336121 0.338185 0.341089 0.345786 0.346435 0.350359 0.353604 0.355921 0.360926 0.361965 0.370751 0.371886 0.374077 0.382934 0.384379 0.391316 0.394120 0.402332 0.407107 0.410404 0.417514 0.420909 0.426804 0.428529 0.432307 0.434063 0.437547 0.447013 0.449793 0.455121 0.455878 0.462764 0.465979 0.475021 0.484005 0.490039 0.499230 0.501439 0.505740 0.514809 0.520829 0.528939 0.530000 0.536485 0.541556 0.552413 0.556675 0.561816 0.571698 0.580985 0.595862 0.601351 0.610770 0.615133 0.623678 0.636318 0.645255 0.648756 0.650449 0.659520 0.666320 0.679176 0.683089 0.689191 0.716144 0.718158 0.728786 0.749343 0.760144 0.768478 0.776838 0.779727 0.788520 0.792028 0.799118 0.804189 0.812352 0.838268 0.840082 0.842992 0.852882 0.864683 0.874901 0.880428 0.887000 0.895876 0.904832 0.907579 0.916642 0.917381 0.919888 0.930154 0.940695 0.949469 0.963158 0.978018 0.982043 0.990037 0.996369 1.001542 1.011457 1.020078 1.032779 1.047394 1.052106 1.058013 1.072475 1.080895 1.088261 1.099055 1.111714 1.122071 1.123888 1.143750 1.147132 1.159228 1.164534 1.171067 1.182180 1.198815 1.203930 1.212120 1.230695 1.245363 1.267853 1.283351 1.311543 1.329436 1.340219 1.374888 1.433882 1.465528 1.483758 1.485988 1.537752 1.649523 1.670415 1.699395 1.720594 1.731909 1.755081 1.837281 22.247352 22.262121 22.401607 22.448877 22.463353 22.475706 22.502151 22.537610 22.554348 22.558466 22.558914 22.566013 22.572032 22.588604 22.590906 22.621246 22.653894 22.662404 22.667755 22.676200 22.680690 22.684800 22.769821 22.778793 31.483642 31.523894 41.499135 41.515729 41.541269 41.545753 41.553822 41.560226 41.591457 29.115869 29.116379 29.116986 29.116657 29.117029 29.116677 29.116578 22.043969 22.043646 15.954072 15.957011 15.956159 15.955467 15.955186 15.956244 15.957257 15.956055 15.958449 15.951304 15.950969 15.954422 15.954841 15.956147 15.956211 15.950913 15.950668 15.954706 15.955778 15.954984 15.956253 15.955687 15.957881 15.956538 2.480114 2.365555 2.389221 2.664086 2.650823 2.662175 2.824564 2.227075 2.209742 1.553711 1.537830 1.467846 1.546917 1.509530 1.670086 1.666849 1.677059 1.654427 1.642270 1.571203 1.955268 1.953759 1.573619 1.596012 1.558951 1.505514 1.535505 1.492947 1.434702 1.523837 1.450174 1.495175 1.467152 1.383483 1.365748 1.254095 1.387798 1.677942 1.453211 1.506436 1.363583 1.407708 1.369781 1.581000 1.625129 1.358180 1.367684 1.570794 1.884503 1.830648 1.812378 2.048807 1.740572 1.668757 2.148246 1.722219 1.775508 1.400225 1.523658 1.576007 1.481710 1.360558 1.473687 1.365835 1.372179 1.508803 1.598248 1.901658 1.552814 1.323828 1.610033 1.859420 2.296197 1.252574 1.980387 1.781668 1.543322 1.695673 2.319859 1.878860 2.431759 2.314975 2.444662 2.252213 1.926411 1.924416 1.641382 1.983512 1.549398 2.305393 1.734879 1.734305 2.164523 2.164756 2.059121 1.242852 1.347979 1.440744 1.486188 1.437882 1.455299 1.497473 1.565656 1.308215 1.632814 1.579906 1.317611 1.279563 1.356611 1.340055 1.531301 1.418553 1.437138 1.329737 1.488075 1.856515 1.279883 1.849602 2.046314 1.372302 1.477423 1.658948 1.357166 1.645250 1.639511 1.639442 1.732317 1.672750 1.485456 1.713489 1.612435 1.745257 1.760295 1.817219 1.763178 1.498082 1.293689 1.420277 1.718238 1.466224 1.819746 1.634350 1.790707 1.535816 1.652553 1.537458 1.654976 1.859379 1.636232 1.536834 1.423256 1.650348 1.462735 1.664076 1.781464 1.696497 1.688581 2.217349 1.704806 1.964987 1.740157 1.919150 1.848010 2.132212 2.095219 1.973284 1.821200 1.558890 1.958434 1.867995 1.673449 1.800310 1.797308 1.838944 1.883082 1.780353 2.027779 1.907535 2.141958 1.902632 2.276919 1.995741 2.152273 2.311812 2.141304 2.074105 2.099210 2.097473 1.934826 2.071327 1.870216 1.929652 2.119799 1.878456 2.296184 2.213379 1.982314 2.060163 2.137486 1.974158 2.174695 2.494607 2.399036 2.494774 2.465257 2.261658 2.733699 2.144413 2.142567 1.895501 2.605161 2.207844 3.085661 2.584708 2.428804 2.629075 2.595567 2.292316 2.430315 2.042100 2.069822 2.170685 2.434951 2.427446 2.505738 2.593653 2.562070 2.833314 2.775266 2.494083 2.361011 2.542687 2.311432 2.449551 2.488279 2.624238 2.596945 2.639086 2.574722 2.777344 2.724589 2.562353 2.671296 2.658742 2.760317 2.660418 2.839278 2.899482 2.828584 2.864580 2.870187 2.739503 2.841016 2.880346 2.823564 2.819749 2.838945 2.818199 2.890378 2.912040 3.051763 2.888151 2.896091 2.875015 2.929111 2.877247 2.595477 2.879323 2.708641 2.789237 2.786256 2.819988 2.997923 2.655434 2.801520 2.762473 2.906801 2.811350 2.793363 2.916768 2.746617 2.954344 2.765920 3.063863 2.945154 2.959533 2.760394 2.893689 3.093312 2.927450 2.864945 3.178849 2.879899 3.477227 2.913383 3.271840 3.944714 5.122554 5.065380 5.196800 5.196732 5.204309 5.377483 5.278194 57.410661 57.409800 57.412508 57.411159 57.405478 57.405945 57.391090 57.409702 57.403054 57.406838 57.396586 57.402255 57.406948 57.393235 57.403167 57.397627 57.390382 57.397208 57.393781 57.391412 57.389819 57.391445 57.386344 57.387375 80.075357 80.074377 105.849167 105.844495 105.842092 105.841729 105.841812 105.839951 105.839653 1.553491422076D+03 PT27101.100S 2018-03-14T02:33:18.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13233 0.85934 0.94755 0.87905 1.22718 1.08187 1.13542 0.43400 0.24389 0.32811 1.13244 0.85921 0.97437 0.83222 1.05846 1.28300 1.07047 0.27182 0.38399 0.30394 1.13243 0.85918 0.97434 0.84044 1.07910 1.28300 1.05040 0.29578 0.36652 0.27318 1.13245 0.85920 0.97539 0.83318 1.05175 1.22181 1.13780 0.33249 0.34476 0.28897 1.13247 0.85917 0.97729 0.84277 1.11795 1.19664 1.08587 0.35026 0.38361 0.20027 1.13244 0.85920 0.97551 0.83249 1.24996 1.07454 1.08574 0.36975 0.24742 0.33137 1.13243 0.85919 0.97256 0.84279 1.10291 1.18261 1.12780 0.21067 0.35961 0.37387 1.15927 0.83091 0.81864 0.76120 1.04791 0.95235 1.06137 0.25846 0.13964 0.28791 1.15927 0.83095 0.82443 0.72397 0.97061 1.00768 1.08596 0.12326 0.19481 0.33986 1.17432 0.81400 0.72661 0.64942 0.92336 0.77391 0.91121 0.07749 0.00710 0.07712 1.17423 0.81419 0.71852 0.66331 0.87127 0.91942 0.88996 0.08868 0.19069 0.11157 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1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13240 0.85928 0.95230 0.89159 1.20904 1.08532 1.12098 0.42114 0.26740 0.32904 1.13254 0.85913 0.97754 0.85719 1.01828 1.28851 1.06257 0.32026 0.40988 0.28494 1.13254 0.85911 0.97817 0.86200 1.04111 1.27379 1.05375 0.34048 0.38432 0.26749 1.13254 0.85913 0.97762 0.85578 1.05714 1.17681 1.14172 0.33161 0.33948 0.34265 1.13256 0.85910 0.98001 0.86256 1.17308 1.12987 1.05934 0.38008 0.38403 0.22113 1.13255 0.85912 0.97958 0.85599 1.19589 1.09152 1.07918 0.33955 0.31288 0.34993 1.13251 0.85912 0.97410 0.87048 1.04915 1.19802 1.12657 0.20012 0.41022 0.39308 1.15923 0.83092 0.82119 0.73853 1.08938 0.96824 1.02186 0.33046 0.12964 0.17879 1.15922 0.83097 0.82655 0.70248 0.97483 1.02358 1.08498 0.07877 0.21796 0.32054 1.17431 0.81399 0.72871 0.64438 0.91590 0.77493 0.92298 0.08000 0.00068 0.06503 1.17425 0.81419 0.72226 0.65463 0.87876 0.90937 0.88677 0.11093 0.15918 0.10267 1.17429 0.81421 0.72262 0.64516 0.85938 0.91247 0.88236 0.11092 0.15600 0.11022 1.17426 0.81415 0.72354 0.68657 0.85556 0.90472 0.92281 0.07646 0.17758 0.18306 1.17454 0.81385 0.79418 0.22395 0.77126 0.89935 0.81492 0.13336 0.18879 0.11692 1.17454 0.81379 0.79406 0.23944 0.76251 0.90569 0.81556 0.13664 0.12814 0.10018 1.17430 0.81376 0.75068 0.50160 0.82758 0.90958 0.88795 0.09470 -0.03585 -0.12045 1.17431 0.81373 0.75287 0.50049 0.82727 0.90983 0.88448 0.08336 -0.05189 -0.13369 1.17464 0.81384 0.80351 0.25856 0.79117 0.79135 0.84799 0.15749 0.05821 0.09221 1.17471 0.81381 0.79895 0.34743 0.81969 0.76985 0.83796 0.07188 0.09752 0.02404 1.17425 0.81419 0.73222 0.67845 0.92734 0.84582 0.89751 0.15709 0.11601 0.15382 1.17439 0.81400 0.75512 0.56271 0.80216 0.90799 0.89907 0.20555 0.05074 0.19321 1.17438 0.81400 0.75516 0.55526 0.80119 0.90982 0.90081 0.21290 0.05039 0.19911 1.17431 0.81377 0.75086 0.50101 0.93576 0.85555 0.83135 -0.19159 0.03417 0.11907 1.17431 0.81378 0.75097 0.49998 0.90011 0.88180 0.84241 -0.17500 0.01558 0.11096 1.17455 0.81388 0.79466 0.22476 0.83260 0.84819 0.80288 0.13492 0.11736 0.15305 1.17453 0.81385 0.79410 0.22588 0.88458 0.81709 0.78821 0.05040 0.14357 0.16115 1.17443 0.81415 0.75844 0.52781 0.79170 0.93315 0.87114 0.15848 0.12113 0.06597 1.17444 0.81415 0.75872 0.52291 0.79571 0.92935 0.87037 0.19037 0.10321 0.05413 1.17439 0.81402 0.75575 0.56084 0.94656 0.85588 0.80595 0.14782 0.13692 0.15446 1.17439 0.81398 0.75591 0.55878 0.94880 0.85440 0.80556 0.14738 0.13055 0.14970 1.17444 0.81415 0.75962 0.52501 0.93367 0.84958 0.81114 0.09070 0.08757 0.16225 1.17444 0.81414 0.75920 0.52573 0.90562 0.86966 0.81965 -0.04609 0.18617 0.20463 1.17437 0.81432 0.75247 0.67421 0.89364 0.95661 0.77763 0.15524 0.19320 0.10551 0.50149 0.23651 0.50933 0.21157 0.50981 0.25337 0.51261 0.24814 0.51331 0.26207 0.51151 0.27005 0.50785 0.25443 0.49976 0.22091 0.50758 0.23306 0.51130 0.22098 0.51163 0.22361 0.51464 0.24939 0.51494 0.25017 0.51072 0.21934 0.51156 0.22213 0.51414 0.24646 0.51427 0.24769 0.50922 0.23963 0.51303 0.25287 0.50960 0.24773 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.268497 -0.210849 -0.192750 -0.214492 -0.181763 -0.196183 -0.213369 -0.268232 -0.219894 -0.120914 -0.413000 -0.387626 -0.518688 0.068878 0.129474 0.196149 0.239244 0.211034 0.244167 -0.496691 -0.364932 -0.373045 0.175742 0.185104 0.103161 0.146640 -0.216401 -0.213355 -0.352584 -0.339451 -0.208125 -0.213138 -0.497202 0.261998 0.279100 0.236820 0.239244 0.224619 0.218439 0.237722 0.279330 0.259367 0.267717 0.264757 0.235968 0.234892 0.269942 0.266309 0.239399 0.238038 0.251152 0.234105 0.242670 0.00000 5.33291883e-01 1.13188231e+00 -2.53495818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3555 2.8770 -0.6443 3.2449 -192.0442 -156.2572 -185.8810 26.8532 3.8880 5.5194 -13.9834 21.8036 -7.8202 26.8532 3.8880 5.5194 82.9561 71.9044 10.7984 -77.6590 43.9292 105.4834 6.4440 -21.6278 23.3274 69.8642 -10960.7717 -5415.0587 -2193.1553 286.4265 785.9274 -397.3122 -147.7004 398.4657 -173.4062 -2631.2611 -2282.9031 -1146.6480 -205.5079 157.2111 -24.1083 0 -1560.7449978 9.334E-9 3.708E-5 -10.3963111,16.2104251,-5.814114,19.9647283,2.8906427,4.103559 C01[X(C24H20N2O7)] 0.5332919 1.1318823 -0.2534958 @ 0.000040815 0.000038357 0.000029790 0.000025268 0.000008112 -0.000017543 -0.000057658 0.000031157 0.000040075 0.000035702 0.000010673 0.000049107 -0.000000963 0.000016874 -0.000014496 0.000001085 0.000051148 -0.000050862 0.000001299 -0.000019150 0.000044926 -0.000023863 0.000017190 0.000034962 0.000053181 -0.000040687 -0.000005792 0.000010856 0.000011800 0.000009954 -0.000009047 -0.000002753 0.000005682 0.000000113 -0.000021659 -0.000061486 -0.000056392 0.000036593 0.000014481 -0.000058826 -0.000046398 0.000031243 0.000167914 -0.000068321 -0.000074749 -0.000003680 0.000029991 -0.000026758 -0.000032469 0.000013940 0.000022641 -0.000116237 -0.000025031 -0.000092702 0.000042953 -0.000058223 0.000011916 -0.000030956 -0.000005900 -0.000040135 -0.000003220 -0.000017171 -0.000015456 0.000011411 -0.000008981 0.000046548 0.000005980 0.000035139 -0.000063915 -0.000021302 -0.000034820 0.000061119 -0.000005111 -0.000134638 0.000150463 -0.000002312 0.000157223 -0.000107925 0.000007863 0.000015225 0.000018005 -0.000011529 0.000015977 -0.000031094 -0.000001383 0.000011712 -0.000035035 -0.000018280 -0.000025475 0.000008409 -0.000008959 0.000016680 0.000016398 0.000027390 -0.000002213 0.000004483 -0.000004858 -0.000010843 -0.000014531 -0.000002373 -0.000007050 0.000004195 0.000009833 -0.000001008 0.000004328 0.000002332 0.000004505 0.000001671 -0.000015029 -0.000015061 0.000020842 -0.000009506 0.000004514 0.000001979 0.000017717 -0.000022178 0.000001677 0.000015773 0.000014209 0.000012155 0.000001215 0.000003390 0.000005609 0.000009471 0.000015127 -0.000001568 0.000002400 0.000004458 -0.000000387 -0.000003832 0.000001094 -0.000011418 -0.000000481 0.000000187 -0.000004743 0.000005426 -0.000002682 0.000000509 0.000000893 -0.000002719 0.000006878 -0.000003865 0.000007000 0.000001551 0.000001612 -0.000004888 0.000003383 -0.000000448 0.000005809 -0.000005130 -0.000000347 -0.000007341 0.000003802 -0.000001834 0.000001748 0.000003057 0.000006261 0.000005359 0.000003888 428.2659999999997 AuxInfo=1/0/N:33,31,32,27,28,12,13,29,30,21,22,11,20,19,23,24,16,17,10,25,26,14,15,18,9,8,5,6,7,2,3,4,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)(20,21)(22,23)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1O1O1NNCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s12;s2s8;s3s8;s14;s15s16;s1s4s10;s5s13;s9s19;s16;s17;;s23;s6s9s23;s7s9s24;s21;s22s27;s23;s24;s29;s30s31;s1;s10;s11;s11;s12;s12;s13;s13;s20;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000272867 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C24H20N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 428.2659999999997 0 1 AuxInfo=1/0/N:33,31,32,27,28,12,13,29,30,21,22,11,20,19,23,24,16,17,10,25,26,14,15,18,9,8,5,6,7,2,3,4,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)(20,21)(22,23)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1O1O1NNCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s12;s2s8;s3s8;s14;s15s16;s1s4s10;s5s13;s9s19;s16;s17;;s23;s6s9s23;s7s9s24;s21;s22s27;s23;s24;s29;s30s31;s1;s10;s11;s11;s12;s12;s13;s13;s20;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18048.inp" -scrdir="/scratch/" chk=000272867-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 000272867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000052 0.068012 0.023768 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.320543e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3352.0997692956 370 872 370 117 117 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C24H20N2O7 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 0 428.2659999999997 AuxInfo=1/0/N:33,31,32,27,28,12,13,29,30,21,22,11,20,19,23,24,16,17,10,25,26,14,15,18,9,8,5,6,7,2,3,4,1/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)(20,21)(22,23)(28,29)(30,31)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1,31.1,32.1/rA:53OO1O1O1O1O1O1NNCCCCC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s10;s11;s12;s2s8;s3s8;s14;s15s16;s1s4s10;s5s13;s9s19;s16;s17;;s23;s6s9s23;s7s9s24;s21;s22s27;s23;s24;s29;s30s31;s1;s10;s11;s11;s12;s12;s13;s13;s20;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1707817 0.0954297 0.0750118 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= 28441 NPrTT= 147906 LenC2= 23094 LenP2D= 69241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 6.05D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 353 353 353 354 354 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1560.06324552909 -1559.44512530393 0.618120225161 -1560.57502248701 -1.129897183086 -1560.69149780493 -0.116475317918 -1560.72065488721 -0.029157082277 -1560.74068002974 -0.020025142534 -1560.74481868009 -0.004138650345 -1560.74507268613 -0.000254006038 -1560.74509803908 -0.000025352951 -1560.74511070729 -0.000012668213 -1560.74492517207 0.000185535224 -1560.74494104783 -0.000015875765 -1560.74493280670 0.000008241137 -1560.74494198788 -0.000009181183 -1560.74494236903 -0.000000381148 -1560.74494237242 -0.000000003396 -1560.74494237305 -0.000000000625 -1560.74494237310 -0.000000000052 -1560.74494237326 -0.000000000160 -1560.74494237 19 1.553491842409e+03 -1.034975082579e+04 3.883414271712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 434404 IEndB= 434404 NGot= 402653184 MDV= 402372691 LenX= 402372691 LenY= 402235350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652280 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= 680000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 6.82D+02 1.34D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 3.62D+02 5.12D+00. 159 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 9.59D-01 6.38D-02. 159 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 8.17D-04 2.62D-03. 131 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 1.49D-07 2.77D-05. 21 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 1.49D-11 4.28D-07. 3 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 4.78D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 791 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.462 27.603 321.009 38.174 15.295 244.958 544.897 0.315 627.563 131.585 45.695 561.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17699.400S 2018-03-14T03:47:55.000+01:00 -18.81338 -18.77748 -18.77665 -18.76957 -18.76732 -18.76401 -18.76314 -14.06529 -14.05332 -10.03394 -10.03391 -10.03333 -10.02421 -10.02117 -10.00302 -9.96723 -9.96102 -9.95273 -9.94603 -9.94570 -9.94128 -9.94106 -9.93999 -9.93967 -9.93573 -9.93476 -9.93251 -9.93230 -9.93187 -9.93146 -9.91719 -9.91179 -9.90036 -1.01488 -0.99549 -0.98282 -0.97627 -0.96669 -0.96453 -0.93612 -0.89504 -0.88445 -0.81498 -0.80700 -0.75698 -0.74879 -0.72776 -0.71338 -0.70426 -0.69645 -0.67935 -0.65724 -0.62988 -0.62568 -0.61469 -0.59275 -0.58100 -0.56906 -0.56151 -0.54771 -0.53109 -0.52858 -0.50259 -0.49751 -0.48037 -0.47470 -0.46761 -0.46522 -0.45132 -0.44380 -0.44031 -0.43151 -0.42960 -0.42384 -0.41773 -0.41711 -0.41412 -0.41208 -0.40903 -0.40711 -0.40273 -0.39692 -0.39002 -0.38456 -0.38227 -0.37870 -0.37802 -0.36992 -0.36271 -0.35937 -0.35600 -0.35258 -0.34830 -0.34726 -0.34334 -0.34296 -0.33816 -0.33704 -0.32920 -0.32408 -0.31541 -0.31117 -0.30914 -0.29690 -0.26370 -0.26195 -0.25954 -0.25411 -0.25230 -0.25087 -0.24872 -0.23939 -0.23888 -0.23169 -0.23014 -0.22018 -0.21144 -0.12756 -0.11578 -0.08290 -0.07689 -0.07334 -0.04876 -0.02560 -0.01623 0.00787 0.01653 0.03942 0.06238 0.06898 0.08149 0.08379 0.09115 0.09255 0.09547 0.09778 0.10092 0.10496 0.10618 0.11129 0.11455 0.11738 0.12222 0.12589 0.12762 0.12905 0.13253 0.14207 0.14476 0.14645 0.15254 0.15849 0.16426 0.16475 0.16960 0.17150 0.17548 0.18031 0.18473 0.18709 0.19311 0.19681 0.20000 0.20155 0.21055 0.21202 0.21755 0.22233 0.23208 0.23375 0.23908 0.24271 0.24587 0.24993 0.25218 0.25604 0.25753 0.25985 0.26308 0.26664 0.27326 0.27687 0.28153 0.28426 0.29164 0.29395 0.29934 0.30175 0.30791 0.31315 0.31544 0.31752 0.32541 0.32726 0.32909 0.33611 0.33819 0.34108 0.34581 0.34645 0.35036 0.35361 0.35592 0.36094 0.36200 0.37078 0.37191 0.37409 0.38294 0.38440 0.39133 0.39413 0.40237 0.40711 0.41040 0.41752 0.42087 0.42680 0.42856 0.43231 0.43408 0.43757 0.44702 0.44979 0.45512 0.45588 0.46275 0.46597 0.47501 0.48397 0.49003 0.49923 0.50145 0.50573 0.51483 0.52085 0.52894 0.53001 0.53648 0.54156 0.55242 0.55669 0.56184 0.57169 0.58099 0.59587 0.60136 0.61077 0.61515 0.62367 0.63636 0.64526 0.64879 0.65045 0.65949 0.66632 0.67917 0.68305 0.68921 0.71615 0.71817 0.72880 0.74936 0.76015 0.76848 0.77683 0.77974 0.78853 0.79205 0.79912 0.80419 0.81234 0.83825 0.84009 0.84298 0.85288 0.86470 0.87490 0.88045 0.88700 0.89587 0.90483 0.90760 0.91665 0.91738 0.91989 0.93016 0.94072 0.94947 0.96317 0.97801 0.98208 0.99006 0.99639 1.00155 1.01146 1.02007 1.03280 1.04740 1.05212 1.05803 1.07248 1.08091 1.08829 1.09907 1.11176 1.12209 1.12390 1.14376 1.14716 1.15922 1.16455 1.17118 1.18222 1.19882 1.20395 1.21215 1.23071 1.24544 1.26785 1.28338 1.31155 1.32948 1.34024 1.37492 1.43388 1.46554 1.48376 1.48598 1.53776 1.64954 1.67042 1.69937 1.72061 1.73187 1.75505 1.83730 22.24736 22.26213 22.40161 22.44888 22.46336 22.47571 22.50215 22.53762 22.55435 22.55846 22.55892 22.56602 22.57203 22.58861 22.59091 22.62125 22.65389 22.66241 22.66776 22.67620 22.68070 22.68481 22.76983 22.77881 31.48366 31.52389 41.49914 41.51573 41.54127 41.54576 41.55382 41.56023 41.59146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.268523 -0.210786 -0.192754 -0.214552 -0.181821 -0.196224 -0.213416 -0.268326 -0.219994 -0.120900 -0.413124 -0.387738 -0.518798 0.068788 0.129485 0.196377 0.239282 0.211216 0.244235 -0.496507 -0.364974 -0.373093 0.175728 0.184929 0.103341 0.146658 -0.216510 -0.213355 -0.352541 -0.339316 -0.208121 -0.213158 -0.497185 0.262022 0.279104 0.236869 0.239276 0.224663 0.218491 0.237745 0.279277 0.259298 0.267704 0.264786 0.235994 0.234894 0.269914 0.266280 0.239388 0.238065 0.251141 0.234107 0.242660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.268523 -0.210786 -0.192754 -0.214552 -0.181821 -0.196224 -0.213416 -0.268326 -0.219994 0.141122 0.102849 0.076201 -0.062561 0.068788 0.129485 0.196377 0.239282 0.211216 0.244235 0.042067 -0.097270 -0.108308 0.175728 0.184929 0.103341 0.146658 0.019484 0.021538 -0.082627 -0.073036 0.031268 0.024907 0.230723 0.00000 7.72636598e-01 9.77743728e-01 -2.76026577e-01 2.99462285e+02 2.76026801e+01 3.21009083e+02 3.81737363e+01 1.52945096e+01 2.44958427e+02 -5.9721 -2.3893 -0.0006 -0.0003 0.0004 4.4163 5.8434 16.7695 18.2612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.3296 16.6762 18.1994 27.6046 34.4626 40.7130 48.1079 58.0071 65.5328 77.7288 92.5091 107.9154 122.0876 131.5654 139.2554 144.5864 156.6099 161.8660 180.9390 182.9798 191.2143 227.7222 236.3693 241.4366 255.8216 267.4796 305.1995 308.8935 323.0741 335.6325 348.4340 358.3389 369.8380 413.4320 413.9243 454.9073 456.0448 460.4627 480.6284 522.1267 523.4355 533.2393 554.0357 568.9922 594.9388 619.0864 631.8701 657.9404 658.7619 682.4680 683.9631 695.1016 703.2509 712.4898 715.3826 732.6341 766.8876 784.8402 790.3720 793.6352 796.6063 812.5340 826.6227 838.8577 869.3855 885.7661 901.2329 905.2448 906.6829 932.6925 962.7116 972.5092 974.4532 975.1100 992.0739 1004.2098 1005.6883 1013.7692 1016.0609 1028.5123 1039.2239 1062.1414 1072.2609 1074.4323 1085.3368 1097.4879 1115.1737 1128.9164 1150.6508 1166.9616 1169.0220 1170.8431 1172.7925 1174.8359 1193.0465 1207.5281 1209.9228 1217.6371 1270.1724 1280.0884 1283.6712 1284.7002 1295.5256 1311.7764 1318.3862 1330.3184 1339.5614 1346.7177 1364.2943 1367.1502 1415.8151 1416.0079 1421.5432 1426.5996 1452.4019 1454.3681 1454.7070 1455.1235 1455.7972 1458.7232 1463.9826 1465.0928 1480.8462 1614.7043 1616.3120 1619.2743 1622.2559 1627.4115 1631.7174 1644.1518 1645.6577 1680.6296 1682.6059 2963.5513 2981.6842 2995.9817 3001.0034 3007.9001 3026.5608 3037.9173 3066.6363 3071.8259 3092.5177 3112.5955 3134.5632 3140.1091 3148.1895 3153.1159 3153.9644 3159.7967 3165.6633 3171.3313 3175.3278 6.0216 6.9802 7.6231 6.7718 6.3258 5.8789 5.9345 7.7009 7.5314 5.0842 3.2047 1.2686 5.4306 7.5353 5.1190 5.0699 3.6849 3.6598 5.5719 6.4281 4.2765 5.0845 5.0362 6.5744 4.2691 2.7956 3.8623 3.9637 8.2684 8.4235 7.0513 3.9052 7.0093 3.2178 3.3592 4.8659 4.8828 4.3574 3.8406 6.7157 7.0589 6.1147 2.8353 7.0702 6.8871 4.5524 5.2261 4.8142 4.8112 7.0499 6.6001 5.0216 4.4652 3.0173 3.4713 4.2197 1.7409 5.2395 4.5644 1.7115 1.7687 2.5229 6.8014 4.5787 3.5302 3.5519 3.9167 1.4053 1.4246 3.3825 4.7122 1.4178 1.4124 4.7592 2.8145 1.3454 1.3489 2.1803 2.0659 2.2766 3.0254 2.3158 2.6365 2.6119 4.0734 3.0291 1.2692 2.6155 1.4558 1.2727 1.2311 1.7506 1.9951 2.0024 2.3283 1.7439 2.8986 2.4324 1.2913 1.3567 1.4730 1.4410 1.3953 1.1970 1.3047 1.5682 1.7247 4.0836 1.6258 4.2321 4.4312 6.0430 1.1789 1.2162 1.0505 2.6568 2.5070 2.5788 2.7802 1.1212 1.0517 1.0804 1.0914 7.6638 7.7817 8.2994 8.1159 10.8252 11.6022 9.0909 10.6980 11.8822 12.2339 1.0805 1.0597 1.0605 1.0598 1.0292 1.0605 1.1016 1.1009 1.1021 1.1038 1.1049 1.0862 1.0864 1.0905 1.1053 1.0906 1.0956 1.0956 1.1001 1.1003 0.0001 0.0011 0.0015 0.0030 0.0044 0.0057 0.0081 0.0153 0.0191 0.0181 0.0162 0.0087 0.0477 0.0768 0.0585 0.0624 0.0532 0.0565 0.1075 0.1268 0.0921 0.1553 0.1658 0.2258 0.1646 0.1178 0.2120 0.2228 0.5085 0.5591 0.5044 0.2954 0.5649 0.3241 0.3391 0.5933 0.5983 0.5443 0.5227 1.0787 1.1395 1.0244 0.5128 1.3486 1.4363 1.0280 1.2294 1.2279 1.2302 1.9346 1.8191 1.4295 1.3011 0.9025 1.0467 1.3345 0.6032 1.9015 1.6799 0.6352 0.6613 0.9814 2.7382 1.8983 1.5721 1.6419 1.8743 0.6785 0.6900 1.7337 2.5732 0.7900 0.7902 2.6662 1.6321 0.7994 0.8038 1.3202 1.2566 1.4189 1.9251 1.5393 1.7860 1.7765 2.8271 2.1496 0.9300 1.9639 1.1356 1.0211 0.9912 1.4140 1.6168 1.6284 1.9526 1.4981 2.5001 2.1248 1.2274 1.3098 1.4301 1.4012 1.3798 1.2136 1.3361 1.6352 1.8234 4.3636 1.7829 4.6605 5.2334 7.1389 1.4036 1.4583 1.3056 3.3110 3.1258 3.2172 3.4716 1.4056 1.3280 1.3664 1.4101 11.7727 11.9778 12.8215 12.5841 16.8920 18.2003 14.4790 17.0700 19.7739 20.4070 5.5911 5.5507 5.6083 5.6235 5.4865 5.7235 5.9898 6.0999 6.1272 6.2197 6.3067 6.2878 6.3116 6.3678 6.4743 6.3919 6.4452 6.4687 6.5187 6.5365 0.0868 0.1554 0.3051 1.3129 0.8608 3.6836 2.1012 1.6911 0.5019 3.2046 1.3697 0.5028 3.2807 1.4791 0.2089 0.0147 3.0886 0.9668 1.5112 1.9326 8.6816 1.9626 0.9706 0.3311 5.8075 3.1503 5.2248 10.2341 5.6509 20.7946 2.6851 3.8658 8.6155 3.6982 4.2519 0.1938 0.3374 3.1284 22.4106 9.7194 9.6503 10.7397 0.4587 2.1956 14.2892 6.7069 7.4590 0.0197 0.7175 0.8221 2.2447 1.7479 25.1526 69.8576 29.0405 64.7526 44.4165 0.1073 0.6526 14.0840 26.6674 13.5981 7.0008 6.5725 11.5539 13.0738 8.4132 0.6523 0.3229 22.0071 49.3712 2.6749 1.6657 27.8214 32.7739 0.0824 0.1274 2.1117 2.7838 13.7249 56.0583 30.4405 13.5640 7.0035 9.5338 10.3060 1.9007 239.9072 16.4611 10.0673 17.8101 17.7951 4.4910 80.7455 78.8282 12.6490 47.5870 73.4256 31.3509 5.7320 1.9634 0.5957 16.0763 7.3415 3.2931 25.0120 40.7037 294.0111 31.5106 238.9313 1.7887 9.5141 17.1736 55.9461 14.2902 6.6376 13.0048 5.3634 0.8131 11.2879 12.1837 3.6309 18.2435 0.3754 0.9756 189.1699 94.0283 493.5291 177.6362 102.2559 192.1311 43.2828 46.8673 17.7704 16.4978 17.9618 31.0757 34.8942 5.3514 19.1740 1.9859 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