Gaussian 09 GINC-KIMIK2074 CBGUSER 000254483 EM64L-G09RevD.01 14-Feb-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 360.2350999999997 0 1 AuxInfo=1/0/N:28,26,27,17,18,12,13,24,25,14,15,10,11,22,23,20,21,16,19,9,8,7,6,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(24,25)/CRV:2.3,3.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:52O1OO1O1O1NNCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s10;s11s12;s9;s9;s1s7s8;s14;s15s17;s2s3s9;s4s6;s5s6;s20;s21s22;s22;s23;s24;s25s26;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s17;s17;s18;s18;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26688.inp" -scrdir="/scratch/" chk=000254483.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 000254483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 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 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 20 21 22 22 23 24 24 25 25 26 26 27 28 28 28 16 19 28 19 20 21 8 20 21 9 16 41 10 11 16 14 15 19 12 29 30 13 31 32 13 33 34 35 36 17 37 38 18 39 40 18 42 43 44 45 22 23 23 24 25 26 46 27 47 27 48 49 50 51 52 1.2175 1.3701 1.455 1.2102 1.2054 1.1997 1.4887 1.4449 1.4516 1.4847 1.3943 1.0346 1.5475 1.5491 1.5693 1.5519 1.5456 1.5487 1.5369 1.1094 1.1051 1.5365 1.1069 1.1037 1.5422 1.1051 1.1023 1.1026 1.1044 1.5374 1.1005 1.1104 1.5378 1.1107 1.1009 1.5435 1.1036 1.1032 1.1053 1.1021 1.4985 1.503 1.4211 1.3784 1.3781 1.4155 1.091 1.4157 1.0911 1.3901 1.0914 1.0915 1.0953 1.0945 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 8 8 20 9 9 16 6 6 6 10 10 11 7 7 7 14 14 15 8 8 8 12 12 29 8 8 8 13 13 31 10 10 10 13 13 33 11 11 11 12 12 35 9 9 9 17 17 37 9 9 9 18 18 39 1 1 7 14 14 14 18 18 42 15 15 15 17 17 44 2 2 3 4 4 6 5 5 6 20 20 23 21 21 22 22 22 26 23 23 27 24 24 27 25 25 26 2 2 2 50 50 51 2 6 6 6 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 20 21 21 16 41 41 10 11 16 11 16 16 14 15 19 15 19 19 12 29 30 29 30 30 13 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 7 8 8 18 42 43 42 43 43 17 44 45 44 45 45 3 9 9 6 22 22 6 23 23 23 24 24 22 25 25 26 46 46 27 47 47 27 48 48 26 49 49 50 51 52 51 52 52 116.3588 122.8492 125.4809 111.6327 123.1311 116.6951 119.8607 113.2149 111.8647 106.6773 104.1595 108.6287 112.3727 113.1989 113.2033 105.0128 105.0132 107.983 112.4831 105.5283 111.3599 111.1892 112.2252 110.9272 105.7266 105.3751 109.9385 113.4271 110.4508 112.5332 105.1894 107.1757 110.4758 110.8615 110.6348 111.4361 106.3036 106.8954 110.9488 110.7685 111.4266 110.6474 106.2139 105.8251 112.6466 109.1329 112.7571 110.0468 106.4276 105.2188 109.6983 112.2528 110.2861 112.2797 107.1267 122.2599 121.9483 115.7783 107.3223 110.5173 111.0107 110.9381 110.6295 106.4673 107.1576 110.1949 110.9484 110.333 111.3466 106.8932 121.821 111.4829 126.6952 124.3574 130.1048 105.5336 125.3907 129.6951 104.9105 108.7528 129.9242 121.322 109.1552 129.5939 121.2508 117.5971 121.4683 120.9346 117.6252 121.4666 120.9082 121.0921 118.894 120.0139 121.1128 118.8749 120.0123 110.2384 102.5158 108.8397 112.1357 110.6963 112.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 28 28 19 19 19 20 20 20 21 21 21 8 8 21 21 8 8 20 20 16 16 16 41 41 41 9 9 41 41 6 6 6 11 11 11 16 16 16 6 6 6 10 10 10 16 16 16 6 6 10 10 11 11 7 7 7 15 15 15 19 19 19 7 7 7 14 14 14 19 19 19 7 7 14 14 15 15 8 8 8 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 9 9 9 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 14 14 14 42 42 42 43 43 43 4 4 6 6 5 5 6 6 20 20 24 24 20 20 23 23 21 21 22 22 22 22 46 46 23 23 47 47 24 24 48 48 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 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 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 19 19 28 28 28 8 8 8 8 8 8 20 20 20 20 21 21 21 21 9 9 9 9 9 9 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 3 9 50 51 52 10 11 16 10 11 16 4 22 4 22 5 23 5 23 14 15 19 14 15 19 1 8 1 8 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 1 7 1 7 1 7 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 2 3 2 3 2 3 13 33 34 13 33 34 13 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 18 42 43 18 42 43 18 42 43 17 44 45 17 44 45 17 44 45 15 44 45 15 44 45 15 44 45 23 24 23 24 22 25 22 25 21 25 21 25 26 46 26 46 27 47 27 47 27 48 27 48 26 49 26 49 25 49 25 49 -1.7239 177.9738 49.2192 168.7712 -72.3674 -160.9593 -43.6421 79.6124 21.4487 138.766 -97.9795 0.1557 -179.1712 178.0464 -1.2805 -1.8766 178.7745 -179.7005 0.9507 61.326 -58.0376 178.8878 -112.226 128.4104 5.3358 3.239 -178.073 176.5956 -4.7165 153.1113 -84.8698 32.7596 31.3669 153.3858 -88.9848 -88.5871 33.4318 151.0612 -154.9157 -35.8882 81.5595 -32.281 86.7464 -155.8058 85.1128 -155.8597 -38.412 105.2987 -73.3938 -17.0608 164.2468 -131.7636 49.5439 -152.1486 84.2156 -33.7594 -28.1795 -151.8153 90.2097 92.04 -31.5958 -149.5708 154.8448 36.2221 -82.7545 30.8785 -87.7443 153.2792 -86.3112 155.0661 36.0895 140.7858 -39.5346 -98.1603 81.5193 17.2493 -163.071 -18.6577 101.9495 -140.4708 -140.1173 -19.5101 98.0696 101.8657 -137.5271 -19.9474 20.9651 142.6395 -99.6534 -97.7203 23.9541 141.6611 145.056 -93.2696 24.4375 -1.4469 -122.8194 119.2488 -121.9531 116.6744 -1.2574 120.0053 -1.3672 -119.299 14.6874 135.7791 -106.3192 138.2536 -100.6547 17.247 -103.0922 17.9995 135.9012 -21.9352 98.134 -143.679 96.2925 -143.6384 -25.4513 -144.3186 -24.2495 93.9376 4.4782 -115.5027 125.9718 -116.3481 123.671 5.1455 125.7248 5.7439 -112.7816 -178.1639 1.4539 1.1096 -179.2726 -179.5254 0.3544 -0.2153 179.6645 -0.5565 179.5518 179.7867 -0.105 -179.5438 0.4145 0.0325 179.9908 -179.7804 0.2715 0.0868 -179.8613 0.0528 -179.9985 -179.9058 0.043 -0.0015 -179.9771 179.9469 -0.0288 -0.0696 179.9058 179.9822 -0.0424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 119976 LenC2= 20015 LenP2D= 61137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.13D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00145 0.00241 0.00357 0.00399 0.00496 0.00554 0.00758 0.00962 0.01096 0.01204 0.01267 0.01528 0.01720 0.01819 0.01984 0.01988 0.02031 0.02056 0.02063 0.02115 0.02125 0.02185 0.02197 0.02218 0.02269 0.02811 0.03859 0.04048 0.04074 0.04164 0.04477 0.04524 0.04634 0.04748 0.04857 0.04861 0.05045 0.05111 0.05279 0.05337 0.05347 0.05414 0.05566 0.05612 0.05751 0.05896 0.05951 0.06694 0.06753 0.06834 0.07007 0.07018 0.07147 0.07246 0.07295 0.07457 0.08056 0.08624 0.09102 0.09218 0.09436 0.09536 0.10175 0.10598 0.11136 0.11225 0.13965 0.14093 0.15678 0.15821 0.15995 0.16000 0.16001 0.16025 0.16034 0.16389 0.18459 0.19390 0.20363 0.21195 0.21998 0.22492 0.22690 0.23768 0.24478 0.24766 0.24955 0.24983 0.25038 0.25153 0.25425 0.25832 0.25960 0.26177 0.26483 0.26572 0.27236 0.27463 0.27908 0.28007 0.28369 0.29052 0.29569 0.30873 0.31252 0.31967 0.32485 0.32622 0.32760 0.32906 0.33030 0.33132 0.33147 0.33204 0.33256 0.33356 0.33373 0.33425 0.33455 0.33569 0.33669 0.33742 0.33965 0.34193 0.34297 0.34322 0.34559 0.34641 0.34657 0.34693 0.34734 0.35544 0.36833 0.38823 0.39156 0.40800 0.40884 0.42590 0.42786 0.45883 0.46735 0.47793 0.49088 0.51015 0.52154 0.79467 0.97415 0.99464 1.03900 RFO step: Lambda=-2.87994613D-08. 1 2 3 0.00147527 0.00000174 0.00000000 0.00000431 0.00000403 0.00000403 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 2.40175 2.62572 2.80526 2.37027 2.38083 2.36623 2.83336 2.70333 2.72879 2.80010 2.59775 1.95255 2.93999 2.95638 2.98139 2.98920 2.99131 2.90547 2.94133 2.07489 2.08698 2.92679 2.09240 2.07767 2.95666 2.08438 2.08708 2.08626 2.08981 2.92007 2.08677 2.08418 2.93243 2.08230 2.08532 2.92761 2.08801 2.08892 2.08746 2.08520 2.82062 2.83196 2.66777 2.65138 2.65105 2.68171 2.06800 2.68246 2.06813 2.68114 2.06972 2.06980 2.08369 2.07622 2.08388 2.01598 2.15334 2.20197 1.92644 2.14909 2.03511 2.09874 1.97151 1.96052 1.90175 1.77442 1.90618 1.94709 1.96598 1.98802 1.83184 1.82779 1.90303 1.94853 1.82947 1.94926 1.89572 1.96400 1.93536 1.88918 1.80287 1.87745 1.99928 1.92818 1.97767 1.87611 1.85361 1.92370 1.92928 1.93326 1.94968 1.87508 1.83958 1.94207 1.91961 1.96737 1.92721 1.86875 1.83729 1.95675 1.87103 1.98575 1.91450 1.89484 1.85475 1.91831 1.91065 1.96011 1.92765 1.89202 2.14883 2.11579 2.01850 1.79955 1.95280 1.92461 1.96905 1.92672 1.89046 1.81948 1.95754 1.90519 1.96704 1.91470 1.89823 2.14282 1.95023 2.18979 2.19306 2.22747 1.86223 2.21457 2.22196 1.84663 1.88963 2.26971 2.12360 1.89718 2.26527 2.12069 2.04835 2.10904 2.12579 2.04936 2.10828 2.12554 2.11188 2.08867 2.08263 2.11246 2.08792 2.08280 1.92195 1.82647 1.92312 1.94301 1.90536 1.94303 -0.01223 3.10250 1.05199 -3.14132 -1.05082 -2.75859 -0.76379 1.40282 0.44615 2.44096 -1.67562 -0.04592 3.12530 3.04129 -0.07067 0.01547 -3.13371 -3.06987 0.06413 1.08148 -0.99697 -3.13343 -2.08388 2.12086 -0.01560 0.00194 -3.12763 -3.11507 0.03855 2.76830 -1.38344 0.69878 0.66372 2.79516 -1.40581 -1.39562 0.73583 2.81804 -2.86251 -0.82283 1.26151 -0.75023 1.28944 -2.90940 1.27944 -2.96407 -0.87972 1.94214 -1.21123 -0.21889 2.91092 -2.16652 0.96329 -2.51687 1.59871 -0.47911 -0.34734 -2.51495 1.69042 1.74021 -0.42740 -2.50521 2.06925 -0.05571 -2.13200 -0.08617 -2.21113 1.99576 -2.14295 2.01528 -0.06102 3.07352 -0.09579 -1.09938 2.01449 0.91167 -2.25765 -0.32985 1.76517 -2.44775 -2.45164 -0.35663 1.71364 1.71268 -2.47550 -0.40523 0.55121 2.68910 -1.52627 -1.45232 0.68556 2.75338 2.72453 -1.42077 0.64705 -0.13894 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0.00014 -0.00349 -0.00334 -0.00350 -0.00033 -0.00035 -0.00021 0.00004 0.00001 0.00016 0.00008 0.00012 -0.00023 -0.00020 -0.00019 -0.00013 0.00014 0.00019 -0.00055 -0.00058 -0.00047 -0.00074 -0.00077 -0.00066 0.00008 -0.00007 0.00028 0.00012 0.00043 0.00038 0.00043 0.00037 0.00032 0.00037 0.00034 0.00028 0.00033 -0.00010 -0.00010 -0.00014 -0.00002 -0.00002 -0.00006 -0.00015 -0.00015 -0.00019 -0.00070 -0.00055 -0.00071 -0.00056 -0.00059 -0.00044 -0.00109 -0.00114 -0.00117 -0.00110 -0.00115 -0.00118 -0.00113 -0.00118 -0.00121 0.00173 0.00188 0.00191 0.00178 0.00193 0.00196 0.00168 0.00183 0.00186 -0.00006 -0.00001 -0.00009 -0.00004 -0.00001 0.00004 -0.00061 -0.00067 -0.00067 -0.00060 -0.00066 -0.00066 -0.00060 -0.00066 -0.00066 -0.00034 -0.00039 -0.00042 -0.00033 -0.00038 -0.00041 -0.00027 -0.00032 -0.00035 0.00059 0.00067 0.00067 0.00067 0.00075 0.00076 0.00062 0.00070 0.00070 0.00000 0.00007 -0.00006 0.00008 0.00015 0.00002 0.00004 0.00011 -0.00002 -0.00182 -0.00185 -0.00208 -0.00191 -0.00193 -0.00216 -0.00204 -0.00206 -0.00229 0.00115 0.00119 0.00139 0.00112 0.00115 0.00136 0.00122 0.00125 0.00146 0.00015 0.00014 0.00012 0.00010 -0.00006 -0.00005 -0.00012 -0.00010 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 2.40175 2.62563 2.80527 2.37027 2.38083 2.36622 2.83334 2.70335 2.72880 2.80009 2.59775 1.95255 2.93997 2.95640 2.98146 2.98896 2.99128 2.90556 2.94132 2.07489 2.08699 2.92681 2.09240 2.07765 2.95665 2.08438 2.08706 2.08627 2.08979 2.92005 2.08677 2.08420 2.93256 2.08228 2.08530 2.92768 2.08799 2.08892 2.08744 2.08526 2.82062 2.83195 2.66776 2.65138 2.65104 2.68170 2.06800 2.68245 2.06813 2.68113 2.06972 2.06979 2.08367 2.07622 2.08389 2.01601 2.15331 2.20202 1.92640 2.14916 2.03504 2.09874 1.97161 1.96058 1.90169 1.77431 1.90607 1.94721 1.96591 1.98801 1.83186 1.82785 1.90312 1.94843 1.82942 1.94929 1.89574 1.96397 1.93538 1.88919 1.80294 1.87741 1.99931 1.92817 1.97765 1.87608 1.85359 1.92365 1.92929 1.93324 1.94974 1.87511 1.83959 1.94201 1.91966 1.96736 1.92725 1.86874 1.83733 1.95679 1.87101 1.98576 1.91442 1.89486 1.85490 1.91825 1.91073 1.95995 1.92769 1.89199 2.14885 2.11574 2.01854 1.79969 1.95275 1.92461 1.96906 1.92671 1.89039 1.81978 1.95741 1.90523 1.96692 1.91477 1.89808 2.14284 1.95025 2.18975 2.19305 2.22746 1.86224 2.21460 2.22192 1.84664 1.88962 2.26974 2.12358 1.89718 2.26525 2.12071 2.04835 2.10905 2.12578 2.04935 2.10827 2.12556 2.11189 2.08867 2.08262 2.11246 2.08793 2.08280 1.92204 1.82645 1.92301 1.94311 1.90538 1.94294 -0.01215 3.10264 1.04850 3.13853 -1.05432 -2.75892 -0.76414 1.40262 0.44619 2.44097 -1.67546 -0.04584 3.12542 3.04106 -0.07087 0.01529 -3.13385 -3.06973 0.06432 1.08092 -0.99755 -3.13390 -2.08461 2.12009 -0.01626 0.00202 -3.12770 -3.11479 0.03867 2.76873 -1.38306 0.69920 0.66409 2.79548 -1.40544 -1.39528 0.73611 2.81837 -2.86261 -0.82293 1.26137 -0.75025 1.28943 -2.90945 1.27929 -2.96422 -0.87991 1.94144 -1.21178 -0.21960 2.91036 -2.16711 0.96286 -2.51796 1.59756 -0.48028 -0.34844 -2.51610 1.68924 1.73909 -0.42857 -2.50642 2.07099 -0.05383 -2.13010 -0.08438 -2.20920 1.99772 -2.14126 2.01711 -0.05916 3.07346 -0.09580 -1.09947 2.01446 0.91166 -2.25760 -0.33046 1.76449 -2.44842 -2.45225 -0.35730 1.71298 1.71207 -2.47616 -0.40589 0.55086 2.68870 -1.52669 -1.45265 0.68518 2.75298 2.72426 -1.42109 0.64670 -0.13834 -2.25981 1.93415 -2.22705 1.93467 -0.15456 1.96645 -0.15501 -2.24424 0.65004 2.77087 -1.40716 2.79930 -1.36306 0.74210 -1.35781 0.76302 2.86818 0.48445 2.61782 -1.56065 2.58246 -1.56736 0.53736 -1.58653 0.54683 2.65156 -0.70244 -2.82954 1.33605 -2.81219 1.34390 -0.77369 1.35328 -0.77381 -2.89141 -3.06193 0.05557 0.04923 -3.11646 3.10190 -0.02903 -0.03211 3.12015 -0.01020 3.12178 -3.13013 0.00186 -3.12144 0.01916 -0.00673 3.13387 3.13368 -0.00551 0.00394 -3.13525 0.00590 -3.13840 -3.13469 0.00419 -0.00470 3.13962 3.13446 -0.00440 -0.00023 3.13864 -3.13912 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.009373 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.429574e-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 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 20 21 22 22 23 24 24 25 25 26 26 27 28 28 28 16 19 28 19 20 21 8 20 21 9 16 41 10 11 16 14 15 19 12 29 30 13 31 32 13 33 34 35 36 17 37 38 18 39 40 18 42 43 44 45 22 23 23 24 25 26 46 27 47 27 48 49 50 51 52 1.271 1.3895 1.4845 1.2543 1.2599 1.2522 1.4993 1.4305 1.444 1.4818 1.3747 1.0332 1.5558 1.5644 1.5777 1.5818 1.5829 1.5375 1.5565 1.098 1.1044 1.5488 1.1073 1.0995 1.5646 1.103 1.1044 1.104 1.1059 1.5452 1.1043 1.1029 1.5518 1.1019 1.1035 1.5492 1.1049 1.1054 1.1046 1.1034 1.4926 1.4986 1.4117 1.4031 1.4029 1.4191 1.0943 1.4195 1.0944 1.4188 1.0952 1.0953 1.1026 1.0987 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 8 8 20 9 9 16 6 6 6 10 10 11 7 7 7 14 14 15 8 8 8 12 12 29 8 8 8 13 13 31 10 10 10 13 13 33 11 11 11 12 12 35 9 9 9 17 17 37 9 9 9 18 18 39 1 1 7 14 14 14 18 18 42 15 15 15 17 17 44 2 2 3 4 4 6 5 5 6 20 20 23 21 21 22 22 22 26 23 23 27 24 24 27 25 25 26 2 2 2 50 50 51 2 6 6 6 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 20 21 21 16 41 41 10 11 16 11 16 16 14 15 19 15 19 19 12 29 30 29 30 30 13 31 32 31 32 32 13 33 34 33 34 34 12 35 36 35 36 36 17 37 38 37 38 38 18 39 40 39 40 40 7 8 8 18 42 43 42 43 43 17 44 45 44 45 45 3 9 9 6 22 22 6 23 23 23 24 24 22 25 25 26 46 46 27 47 47 27 48 48 26 49 49 50 51 52 51 52 52 115.5071 123.3774 126.1637 110.3768 123.1341 116.603 120.249 112.9593 112.3295 108.9623 101.6666 109.216 111.5599 112.6423 113.9052 104.9568 104.7244 109.0354 111.6424 104.8208 111.6841 108.6165 112.5291 110.8882 108.2421 103.2968 107.5698 114.5501 110.4769 113.312 107.4931 106.204 110.2198 110.5396 110.7677 111.7087 107.4343 105.4003 111.2722 109.9856 112.7221 110.4209 107.0717 105.2691 112.1133 107.2019 113.7754 109.6927 108.5666 106.2695 109.9114 109.4719 112.3059 110.4463 108.4049 123.119 121.2258 115.6515 103.1067 111.8869 110.2722 112.8184 110.3929 108.3155 104.2487 112.159 109.1592 112.7029 109.704 108.7603 122.7746 111.74 125.4656 125.653 127.6246 106.6977 126.8856 127.309 105.8038 108.2677 130.0448 121.6733 108.7003 129.7902 121.5067 117.3618 120.8392 121.799 117.4195 120.7957 121.7846 121.0019 119.6722 119.3258 121.0353 119.6289 119.3357 110.1195 104.6489 110.1865 111.3263 109.169 111.3273 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 28 28 19 19 19 20 20 20 21 21 21 8 8 21 21 8 8 20 20 16 16 16 41 41 41 9 9 41 41 6 6 6 11 11 11 16 16 16 6 6 6 10 10 10 16 16 16 6 6 10 10 11 11 7 7 7 15 15 15 19 19 19 7 7 7 14 14 14 19 19 19 7 7 14 14 15 15 8 8 8 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 9 9 9 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 14 14 14 42 42 42 43 43 43 4 4 6 6 5 5 6 6 20 20 24 24 20 20 23 23 21 21 22 22 22 22 46 46 23 23 47 47 24 24 48 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 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 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 19 19 28 28 28 8 8 8 8 8 8 20 20 20 20 21 21 21 21 9 9 9 9 9 9 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 3 9 50 51 52 10 11 16 10 11 16 4 22 4 22 5 23 5 23 14 15 19 14 15 19 1 8 1 8 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 1 7 1 7 1 7 17 37 38 17 37 38 17 37 38 18 39 40 18 39 40 18 39 40 2 3 2 3 2 3 13 33 34 13 33 34 13 33 34 12 35 36 12 35 36 12 35 36 11 35 36 11 35 36 11 35 36 18 42 43 18 42 43 18 42 43 17 44 45 17 44 45 17 44 45 15 44 45 15 44 45 15 44 45 23 24 23 24 22 25 22 25 21 25 21 25 26 46 26 46 27 47 27 47 27 48 27 48 26 49 26 49 25 49 25 -0.701 177.7604 60.2744 180.0157 -60.2076 -158.0558 -43.7618 80.3758 25.5625 139.8565 -96.0059 -2.6312 179.0666 174.2531 -4.049 0.8865 -179.5486 -175.8908 3.6741 61.964 -57.1224 -179.5324 -119.3972 121.5164 -0.8936 0.1109 -179.2 -178.4801 2.209 158.6121 -79.2653 40.0369 38.0283 160.1509 -80.5469 -79.9629 42.1597 161.4619 -164.0096 -47.1448 72.2793 -42.9851 73.8797 -166.6962 73.3066 -169.8286 -50.4045 111.2764 -69.3985 -12.5415 166.7836 -124.1325 55.1926 -144.2061 91.5991 -27.4511 -19.9013 -144.0961 96.8537 99.7069 -24.488 -143.5382 118.5595 -3.1918 -122.1549 -4.9369 -126.6882 114.3487 -122.7818 115.4669 -3.4961 176.1 -5.4884 -62.9897 115.422 52.2346 -129.3537 -18.8988 101.1365 -140.2457 -140.4689 -20.4335 98.1842 98.1292 -141.8355 -23.2177 31.5819 154.0738 -87.4488 -83.2121 39.2799 157.7572 156.1039 -81.4041 37.0732 -7.9605 -129.5159 110.7798 -127.639 110.8055 -8.8987 112.6339 -8.9216 -128.6258 37.245 158.7551 -80.6206 160.3835 -78.1064 42.5179 -77.7987 43.7114 164.3357 27.8616 150.0957 -89.2993 148.0732 -89.6927 30.9124 -90.7848 31.4493 152.0544 -40.313 -162.1885 76.4701 -161.1906 76.9339 -44.4074 77.4678 -44.4077 -165.749 -175.4446 3.1763 2.8136 -178.5656 177.7293 -1.6605 -1.8331 178.7771 -0.5843 178.8657 -179.3438 0.1063 -178.8465 1.0961 -0.3854 179.5572 179.5474 -0.3142 0.2253 -179.6363 0.3379 -179.8171 -179.6041 0.2409 -0.2689 179.8872 179.5913 -0.2527 -0.0134 179.8309 -179.8589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 360.2350999999997 AuxInfo=1/0/N:28,26,27,17,18,12,13,24,25,14,15,10,11,22,23,20,21,16,19,9,8,7,6,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(24,25)/CRV:2.3,3.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:52O1OO1O1O1NNCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s10;s11s12;s9;s9;s1s7s8;s14;s15s17;s2s3s9;s4s6;s5s6;s20;s21s22;s22;s23;s24;s25s26;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s17;s17;s18;s18;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2427866 0.1318199 0.1058707 -14.05046 -14.01511 -10.03046 -10.02854 -10.02660 -9.99399 -9.95859 -9.95801 -9.95310 -9.93962 -9.93878 -9.93532 -9.93458 -9.93378 -9.93339 -9.89313 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0.00249 -0.00098 -0.00182 -0.00301 0.00059 -0.00088 -0.00001 0.00000 -0.00018 0.00002 0.00002 -0.00005 -0.00090 -0.00001 -0.00002 -0.00008 0.00034 0.00005 0.00381 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00015 0.00000 0.00002 0.00001 -0.00028 0.00000 0.00002 -0.00174 -0.00041 0.00025 0.00072 -0.00191 0.00012 0.00132 0.00041 -0.00098 -0.00165 -0.00007 0.00002 -0.00115 -0.00297 0.00450 0.00201 -0.00700 0.00011 -0.00170 -0.00732 -0.00635 0.02413 0.01875 0.03147 -0.00364 0.01366 -0.00823 -0.01623 0.00036 0.00663 -0.00257 -0.06168 0.00996 -0.04509 0.00888 -0.00717 -0.00600 -0.03750 -0.02248 0.02821 0.01208 -0.00336 0.02344 0.05404 0.06640 -0.01942 0.00520 0.00219 0.02938 0.01646 0.04803 0.00656 0.01708 0.03474 0.04299 -0.00085 -0.00511 -0.00144 0.07151 -0.00352 0.00103 0.01615 -0.00356 0.12289 0.02319 0.00080 0.00061 -0.04780 0.00376 -0.00116 -0.01029 0.00050 -0.01495 0.00008 0.00145 -0.00399 -0.15226 0.04466 -0.00306 -0.02112 -0.28439 -0.27486 0.30592 -0.43000 -0.61778 -0.17129 0.27399 0.22128 0.35644 -0.44353 -0.25212 0.45276 -0.01992 0.07483 -0.26204 0.33817 -0.35095 0.17832 0.24313 0.19220 -0.04714 -0.51457 -0.27913 -0.73982 0.44537 -0.01385 1.32027 -0.18585 -0.32819 0.34837 -0.34129 -0.06513 -0.06970 -0.24325 0.05208 -0.03121 -0.47119 -0.09304 -0.09627 -0.12590 0.08301 0.22543 -0.03823 -0.02542 -0.03968 -0.03244 0.00177 0.09541 0.11975 -0.01698 -0.10132 -0.11770 -0.07428 0.00736 0.06238 -0.14315 0.12595 -0.13786 -0.00081 0.29969 0.02690 0.08338 -0.09703 0.03770 -0.07893 0.25575 -0.14313 0.15543 0.16573 0.03387 -0.02570 0.15166 0.08895 0.04099 0.12080 0.00159 -0.07842 0.00720 0.00076 -0.10946 0.00137 -0.08341 -0.10601 0.12857 -0.04895 0.02540 0.00114 0.00562 0.00943 0.24498 -0.06470 -0.03983 -0.20306 -0.15640 0.04365 0.21158 0.08795 0.07734 -0.00252 -0.01871 -0.19161 -0.07032 0.07874 0.04656 0.04565 0.00117 0.05234 0.04955 0.00321 0.15557 0.12451 -0.05425 -0.03058 -0.03184 -0.03398 0.04813 0.04381 -0.29431 0.23497 -0.41339 0.13856 -0.23257 -0.02073 -0.13491 -0.12608 -0.23010 -0.00813 0.15251 0.01503 0.42058 -0.96712 0.41508 -0.76142 -0.50587 0.57207 -0.25063 0.23712 0.08562 -0.13942 -0.08495 -0.07533 0.07678 0.10381 -0.12014 -0.05570 -0.12025 0.10081 0.28852 -0.37831 0.29111 0.26164 -0.56094 0.44528 0.10571 -0.13517 -0.80105 -1.51720 0.02727 0.09827 0.66176 -0.56840 -0.65101 -0.02164 0.31522 0.05588 0.09463 0.01142 0.01819 0.06164 -0.12352 -0.01788 0.09293 -0.38479 -0.12626 -0.19074 -0.02361 -0.15666 -0.06877 -0.00470 0.07008 0.00848 -0.00068 0.02149 -0.22741 0.17566 -0.16940 0.00595 0.33827 -0.25298 -0.24919 0.29848 0.01162 0.00430 0.02857 0.00343 -0.00376 -0.17239 0.01976 -0.00222 -0.00020 0.00093 0.00487 0.00157 -0.01221 0.00818 -0.00870 0.00045 0.00039 0.00414 0.00149 0.01774 0.00024 -0.00038 -0.00236 0.00188 0.05966 -0.00746 -0.01349 -0.01867 0.00042 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.9130 -4.2424 -1.0056 4.4545 -138.7875 -147.4085 -173.8263 -4.9010 0.7794 -7.6180 14.5533 5.9323 -20.4855 -4.9010 0.7794 -7.6180 23.6753 -77.9043 18.2469 10.5984 -103.8971 12.5564 19.4665 -12.1043 -35.0004 -26.9388 -8002.3967 -3885.5115 -1706.5641 -28.8612 116.2512 113.0570 100.7081 -166.1786 10.9948 -1774.6794 -1691.5142 -974.4773 -10.8067 -18.7018 5.8484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.2350999999997 AuxInfo=1/0/N:28,26,27,17,18,12,13,24,25,14,15,10,11,22,23,20,21,16,19,9,8,7,6,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(24,25)/CRV:2.3,3.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:52O1OO1O1O1NNCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s10;s11s12;s9;s9;s1s7s8;s14;s15s17;s2s3s9;s4s6;s5s6;s20;s21s22;s22;s23;s24;s25s26;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s17;s17;s18;s18;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2469900 0.1284438 0.1048357 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= 314 314 314 314 315 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 119976 LenC2= 19965 LenP2D= 60980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.47D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 313 313 313 314 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1297.98912827472 -1297.38860768932 0.600520585401 -1298.19678748539 -0.808179796069 -1296.39356908732 1.803218398067 -1298.51211611872 -2.118547031394 -1298.54565704496 -0.033540926238 -1298.62650233706 -0.080845292102 -1298.63158213602 -0.005079798961 -1298.63265283979 -0.001070703777 -1298.63273388730 -0.000081047501 -1298.63273912818 -0.000005240887 -1298.63309168303 -0.000352554844 -1298.63310030488 -0.000008621855 -1298.63309468003 0.000005624849 -1298.63310306410 -0.000008384063 -1298.63310331513 -0.000000251036 -1298.63310331814 -0.000000003006 -1298.63310331894 -0.000000000806 -1298.63310331901 -0.000000000063 -1298.63310331905 -0.000000000039 -1298.63310332 20 1.293634483233e+03 -8.549885633946e+03 3.198663240685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.59207699e-01 -1.66909652e+00 -3.95637017e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020838192 0.032446322 0.061532180 -0.002745249 0.000134963 0.017458740 0.012029456 0.010422437 -0.064839775 -0.046503242 -0.021759796 -0.059303555 0.018263594 0.051553031 0.056684374 0.006725634 -0.006487668 -0.000790150 0.004396177 0.002532725 -0.008299275 0.001925155 -0.004294008 0.001191306 0.012476185 -0.004199916 -0.005955270 0.007566857 0.003243456 0.010409010 0.001168935 -0.005317747 -0.010111903 -0.003950769 0.010375996 0.004678555 -0.006691123 0.004431800 -0.008955541 -0.000481384 0.014615706 -0.000299401 0.007286175 0.000188420 0.009325355 0.007554115 -0.034428475 -0.057392025 -0.011687777 0.005277813 0.001134678 -0.003960690 -0.009557766 0.010419152 -0.001567943 0.003022894 0.056694374 0.045793865 0.024826399 0.062868472 -0.019605407 -0.053903441 -0.056207162 -0.004837310 0.018600661 0.006423890 -0.014691918 0.006173416 -0.011675139 0.001927797 -0.013666444 -0.006886857 0.011266914 -0.002672384 0.010162837 -0.003826086 -0.012131098 -0.012233003 0.010134668 0.004231177 0.013667193 -0.001940701 -0.006084126 0.002862339 0.000578206 -0.001744551 -0.005938510 -0.002017142 -0.001893363 -0.003541328 0.001562184 0.000434465 0.003331955 0.001396784 0.002783847 0.000317290 -0.000050943 -0.000452149 -0.000046054 0.001248477 0.000967567 0.000532651 0.000184995 -0.000374523 -0.001768831 -0.000887974 -0.000432956 0.000311517 0.000083633 -0.001042602 -0.003303324 0.001041635 -0.005771184 -0.000327552 -0.003844785 -0.000060459 -0.005828265 0.000034135 -0.000733977 -0.001568324 0.000111376 0.002438191 0.006416245 -0.000231409 0.000824491 -0.000431937 -0.001160492 -0.000786099 -0.000330972 0.000787256 0.001076291 -0.000300381 0.000217704 0.000208676 0.001726020 -0.001426116 -0.000706230 -0.002045599 0.000457899 0.001812408 0.001739002 0.001484404 -0.002380643 -0.000012168 0.001918755 -0.001810312 0.000819054 0.001399583 -0.002592954 -0.004329486 -0.003115460 -0.005622811 -0.002757198 -0.004960438 -0.001715474 -0.005227203 0.064839775 0.017426162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1298.66120506049 -1298.66122985432 -0.000024793835 -1298.66122985926 -0.000000004944 -1298.66122994421 -0.000000084950 -1298.66122997045 -0.000000026234 -1298.66122997729 -0.000000006838 -1298.66122997780 -0.000000000513 -1298.66122997774 0.000000000058 -1298.66122997775 -0.000000000005 -1298.66122998 9 1.292426187448e+03 -8.523043293744e+03 3.186049560520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817916 -18.773294 -18.770649 -18.770483 -18.729611 -14.062266 -14.019088 -10.034705 -10.030099 -10.029811 -9.995665 -9.965175 -9.963286 -9.958585 -9.942569 -9.942099 -9.938896 -9.938648 -9.938009 -9.937725 -9.895941 -9.894479 -9.891367 -9.888652 -9.883786 -9.882728 -9.882077 -9.878935 -1.020438 -0.988653 -0.972392 -0.944951 -0.940185 -0.886767 -0.843848 -0.812645 -0.768469 -0.749872 -0.721356 -0.710640 -0.684081 -0.660079 -0.643071 -0.639808 -0.635345 -0.617022 -0.592242 -0.565676 -0.560659 -0.546645 -0.533000 -0.511855 -0.508590 -0.502947 -0.495041 -0.479301 -0.466558 -0.455443 -0.441324 -0.436523 -0.433978 -0.432401 -0.422541 -0.417665 -0.413600 -0.410192 -0.406332 -0.398973 -0.389886 -0.382289 -0.379059 -0.375835 -0.370795 -0.362468 -0.357697 -0.353664 -0.348565 -0.348092 -0.337987 -0.336331 -0.332462 -0.327382 -0.315460 -0.306802 -0.305658 -0.301370 -0.297646 -0.291060 -0.289733 -0.287934 -0.287462 -0.270187 -0.268378 -0.265404 -0.259290 -0.256965 -0.249709 -0.241543 -0.236242 -0.223924 -0.212366 -0.195181 -0.124477 -0.080740 -0.054304 -0.029146 -0.023790 0.010021 0.028868 0.063088 0.073629 0.085671 0.090270 0.093978 0.097671 0.101072 0.102514 0.106599 0.110700 0.116728 0.120004 0.122766 0.125770 0.131320 0.134958 0.136250 0.136695 0.144252 0.146287 0.149274 0.157935 0.159388 0.164475 0.167689 0.174183 0.179900 0.181768 0.186977 0.190218 0.190505 0.195592 0.200274 0.206278 0.206899 0.212165 0.216552 0.221323 0.227076 0.228771 0.232368 0.236581 0.237719 0.241061 0.248727 0.252403 0.258984 0.263311 0.267255 0.267858 0.271131 0.275361 0.279163 0.284902 0.288029 0.296527 0.297815 0.304307 0.306082 0.312639 0.317972 0.322228 0.324008 0.325498 0.329879 0.341757 0.343831 0.344400 0.347159 0.350962 0.354556 0.358133 0.365452 0.367083 0.371228 0.378080 0.385215 0.388153 0.399925 0.404605 0.407923 0.414770 0.422820 0.423207 0.426517 0.436205 0.437282 0.444013 0.449056 0.454982 0.461396 0.468134 0.473382 0.477289 0.482283 0.485356 0.502160 0.508185 0.510618 0.513813 0.518674 0.525184 0.530765 0.536598 0.554100 0.564876 0.565199 0.582828 0.591198 0.596179 0.602710 0.614763 0.621014 0.642028 0.658147 0.663650 0.678408 0.686965 0.694802 0.708802 0.720972 0.730070 0.743120 0.777197 0.781404 0.795893 0.803814 0.811200 0.824951 0.841714 0.850509 0.852851 0.870542 0.876173 0.893184 0.898286 0.909520 0.921070 0.930212 0.937987 0.945469 0.950870 0.959928 0.975574 0.978066 0.982253 0.995914 0.999525 1.007299 1.017941 1.021902 1.045457 1.059062 1.061068 1.064714 1.087016 1.091277 1.096439 1.099711 1.113837 1.126072 1.149445 1.157364 1.162810 1.170974 1.176350 1.187599 1.210064 1.219438 1.227257 1.237109 1.241221 1.256055 1.265583 1.277184 1.303198 1.312488 1.336446 1.375118 1.378386 1.419089 1.438802 1.469500 1.527856 1.542427 1.623942 1.692865 1.695290 1.744645 1.763124 1.836627 22.254269 22.402798 22.466406 22.477238 22.498173 22.542658 22.556091 22.565118 22.575853 22.588716 22.620533 22.629089 22.638166 22.659193 22.666180 22.670733 22.674975 22.689529 22.694385 22.710518 22.772240 31.526973 31.576418 41.504914 41.535230 41.543571 41.567522 41.616522 29.115775 29.116483 29.116796 29.116503 29.116624 22.044677 22.043587 15.955446 15.954763 15.955665 15.956429 15.958994 15.958698 15.958411 15.950514 15.950709 15.954709 15.954826 15.956193 15.956274 15.956587 15.956837 15.957189 15.957989 15.958016 15.956456 15.958021 15.957984 2.481354 2.398593 2.660145 2.517448 2.731485 2.153876 2.079324 1.539344 1.418842 1.455824 1.595248 1.668920 1.614489 1.591830 1.503778 1.391933 1.555265 1.914123 1.570023 1.550797 1.599832 1.525921 1.517233 1.530936 1.315825 1.411784 1.449732 1.532323 1.551917 1.339495 1.270353 1.529650 1.362224 1.304121 1.214205 1.447883 1.260966 1.954948 1.078223 1.486104 1.981384 1.737408 2.080171 1.087994 1.246941 1.384871 1.637847 1.616595 1.501509 1.420611 1.396184 1.512718 1.476418 1.722416 1.378099 1.602004 1.354992 1.540734 1.575651 1.336188 1.315586 1.338239 1.298769 1.573870 1.198631 1.954094 1.640368 1.271150 1.856942 2.224764 2.352498 2.437134 1.992484 2.340357 1.931526 1.562974 2.316135 2.166792 1.731343 2.192172 1.997642 1.479096 1.294439 1.419874 1.451537 1.299632 1.805982 1.507572 1.535833 1.385258 1.206264 1.258300 1.134207 1.228634 1.296604 1.420179 1.450817 1.493242 1.693259 1.529345 1.650767 1.507057 1.353630 1.593954 1.312769 1.332930 1.581932 1.478610 1.387207 1.480597 1.583070 1.364642 1.568748 1.756112 1.852923 1.323698 1.504441 1.568176 1.439877 1.512785 1.544659 1.598158 1.397713 1.411599 1.401273 1.749472 1.323383 1.462915 1.409968 1.486434 1.497822 1.530825 1.549789 1.398270 1.455848 1.573802 1.816571 1.464572 1.287239 1.706126 1.931580 2.083005 2.060849 1.809268 1.879493 1.829353 1.707760 1.613091 2.108018 1.676152 1.906070 1.789672 1.955765 1.673428 1.958817 1.451227 1.964284 1.914605 1.709580 1.631041 2.257022 2.165960 1.934361 1.803274 2.601016 2.458288 2.006356 2.210528 2.071919 2.026407 2.463634 2.303021 2.210935 2.064467 2.175318 2.441490 2.070414 2.494253 2.400586 2.142967 2.039215 2.364570 2.283550 2.663750 2.168194 1.769399 2.105218 2.098333 2.256691 2.389385 2.331187 2.185389 2.416827 2.074121 2.132203 2.389073 1.923382 2.388873 2.554478 2.608264 2.439652 2.471911 2.538345 2.612364 2.498983 2.412784 2.475754 2.587777 2.465836 2.785638 2.687074 2.866382 2.678753 2.690109 2.770500 2.626018 2.618896 2.883473 2.882577 2.825014 2.887439 2.879365 2.948792 2.896696 2.915331 2.871283 2.898646 2.835557 3.079463 2.876508 3.016837 2.899261 2.828120 2.807760 2.894001 2.785677 2.731746 2.745475 2.823436 2.750234 2.779853 2.676394 2.755095 2.769009 2.822892 2.826131 2.778990 2.852738 2.809275 2.803626 2.901825 2.991448 2.876568 2.818808 2.816412 2.914382 3.060957 3.370423 3.067298 3.151531 2.988981 3.185857 2.894079 3.063799 3.111613 4.101737 4.198279 5.061224 5.070195 5.277309 5.288063 5.210834 57.410400 57.410332 57.407912 57.405745 57.392300 57.412257 57.403938 57.410087 57.405124 57.407576 57.412380 57.409174 57.404614 57.394821 57.398021 57.392474 57.378158 57.373375 57.394699 57.377359 57.386223 80.071990 80.070717 105.848470 105.842313 105.841258 105.841858 105.840333 1.292426187448D+03 PT43178.700S 2018-02-14T09:25:05.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13240 0.85924 0.96678 0.84577 1.22520 1.13620 1.06142 0.38729 0.36456 0.23934 1.13234 0.85931 0.94965 0.87775 1.19920 1.03944 1.20415 0.39791 0.20153 0.38664 1.13244 0.85920 0.97217 0.84053 1.08277 1.24629 1.08388 0.37977 0.42166 0.19033 1.13241 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0.14004 0.50524 0.22051 0.51280 0.25001 0.51294 0.26681 0.51498 0.23773 0.51577 0.24438 0.51685 0.27044 0.51627 0.26689 0.51654 0.25494 0.51646 0.24376 0.50900 0.21661 0.50733 0.22299 0.51462 0.25510 0.47775 0.15559 0.51607 0.25958 0.51778 0.26012 0.51538 0.24570 0.51723 0.26703 0.51313 0.21755 0.51273 0.21697 0.51632 0.24312 0.51621 0.24288 0.51138 0.24064 0.51519 0.25122 0.51454 0.24730 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.218191 -0.247920 -0.209043 -0.182196 -0.139844 -0.334510 -0.491435 0.184918 0.378179 -0.506081 -0.481298 -0.456464 -0.451051 -0.539595 -0.500150 0.198840 -0.440751 -0.441900 0.107096 0.109445 0.059477 0.198657 0.172223 -0.368861 -0.364589 -0.216239 -0.213873 -0.504443 0.274246 0.237192 0.220250 0.247287 0.239849 0.212711 0.216836 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H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 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0.09721 1.17437 0.81431 0.75235 0.67437 0.94989 0.80895 0.86905 0.18982 0.12382 0.14044 0.50915 0.21074 0.51467 0.26236 0.51266 0.27983 0.51389 0.21886 0.51487 0.24137 0.51574 0.28186 0.51469 0.27743 0.51549 0.26081 0.51524 0.26138 0.51086 0.22505 0.51312 0.24506 0.51473 0.25559 0.47105 0.13267 0.51426 0.26943 0.51368 0.26432 0.51544 0.27470 0.51163 0.23681 0.51063 0.21762 0.51057 0.21851 0.51427 0.24696 0.51422 0.24697 0.50954 0.24463 0.51288 0.25207 0.50976 0.24600 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.257777 -0.264392 -0.235594 -0.216041 -0.175019 -0.307283 -0.482417 0.197798 0.386505 -0.503760 -0.481034 -0.431574 -0.437376 -0.502174 -0.470190 0.168612 -0.410430 -0.446206 0.113314 0.103245 0.055606 0.195620 0.173707 -0.355743 -0.352930 -0.212350 -0.210650 -0.497387 0.280110 0.222973 0.207503 0.267241 0.243755 0.202403 0.207886 0.223698 0.223382 0.264093 0.241823 0.229679 0.396274 0.216313 0.221998 0.209864 0.251555 0.271752 0.270918 0.238765 0.238806 0.245830 0.235051 0.244246 0.00000 1.67181106e-01 -1.56893525e+00 -6.07818238e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4249 -3.9878 -1.5449 4.2977 -133.6844 -150.0043 -172.6256 -3.8778 4.5580 -9.2715 18.4203 2.1005 -20.5208 -3.8778 4.5580 -9.2715 16.7660 -58.5995 1.4009 10.8155 -119.9659 -9.4298 -2.3747 -11.6968 -33.8031 -28.0143 -8110.6771 -3786.0331 -1750.6731 65.3635 147.4474 189.9651 -5.4238 -162.8148 -101.9561 -1729.5193 -1668.2333 -961.6766 -7.1360 -29.9888 51.9279 0 -1298.66123 4.002E-9 1.039E-5 13.695061,1.5616768,-15.2567378,-2.8830683,3.3887628,-6.8931527 C01 [X(C21H24N2O5)] 0.1671811 -1.5689353 -0.6078182 @ 0.000015395 -0.000006052 -0.000000294 0.000006207 0.000041584 -0.000021612 -0.000005443 0.000005989 0.000003957 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0.000000757 0.000004356 0.000004788 0.000003603 0.000006609 0.000004746 0.000010465 0.000001383 0.000000067 0.000002522 0.000005461 0.000003931 -0.000005269 0.000007965 -0.000001214 0.000003266 0.000002452 0.000005802 0.000001871 0.000006323 0.000001817 0.000014221 0.000004074 0.000005693 0.000009606 0.000011771 -0.000000909 0.000000216 0.000002209 -0.000004485 0.000003437 -0.000002285 0.000004046 -0.000010195 0.000001928 -0.000002893 -0.000007806 -0.000008992 -0.000002858 -0.000004545 0.000000453 0.000003082 -0.000006118 -0.000006380 0.000007318 0.000002831 0.000014874 -0.000001919 0.000000253 -0.000005628 -0.000000974 -0.000005676 -0.000003973 -0.000003361 -0.000002746 -0.000007331 -0.000002172 -0.000007353 -0.000007814 -0.000002006 0.000012064 -0.000013099 -0.000001346 0.000005806 -0.000001606 -0.000012744 0.000010874 0.000000492 360.2350999999997 AuxInfo=1/0/N:28,26,27,17,18,12,13,24,25,14,15,10,11,22,23,20,21,16,19,9,8,7,6,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(24,25)/CRV:2.3,3.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:52O1OO1O1O1NNCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s10;s11s12;s9;s9;s1s7s8;s14;s15s17;s2s3s9;s4s6;s5s6;s20;s21s22;s22;s23;s24;s25s26;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s17;s17;s18;s18;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000254483 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H24N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.2350999999997 0 1 AuxInfo=1/0/N:28,26,27,17,18,12,13,24,25,14,15,10,11,22,23,20,21,16,19,9,8,7,6,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(24,25)/CRV:2.3,3.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:52O1OO1O1O1NNCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s10;s11s12;s9;s9;s1s7s8;s14;s15s17;s2s3s9;s4s6;s5s6;s20;s21s22;s22;s23;s24;s25s26;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s17;s17;s18;s18;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28759.inp" -scrdir="/scratch/" chk=000254483-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 000254483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 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 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000373 0.000084 0.085700 0.024051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.650686e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2745.9063244105 328 768 328 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C21H24N2O5 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 0 360.2350999999997 AuxInfo=1/0/N:28,26,27,17,18,12,13,24,25,14,15,10,11,22,23,20,21,16,19,9,8,7,6,4,5,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(24,25)/CRV:2.3,3.3,8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:52O1OO1O1O1NNCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s8;s10;s11s12;s9;s9;s1s7s8;s14;s15s17;s2s3s9;s4s6;s5s6;s20;s21s22;s22;s23;s24;s25s26;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s17;s17;s18;s18;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2469901 0.1284438 0.1048357 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= 23436 NPrTT= 119976 LenC2= 19965 LenP2D= 60980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.47D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 313 313 313 314 314 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1298.00874904348 -1297.13465258945 0.874096454034 -1297.90765968577 -0.773007096322 -1296.24326490710 1.664394778674 -1298.61443731339 -2.371172406297 -1298.57855644222 0.035880871177 -1298.65254060015 -0.073984157929 -1298.65931723177 -0.006776631626 -1298.66115982304 -0.001842591264 -1298.66122924872 -0.000069425681 -1298.66124295924 -0.000013710522 -1298.66123082505 0.000012134190 -1298.66123767611 -0.000006851064 -1298.66123066262 0.000007013495 -1298.66124035289 -0.000009690269 -1298.66124067424 -0.000000321350 -1298.66124069110 -0.000000016861 -1298.66124069189 -0.000000000789 -1298.66124069198 -0.000000000096 -1298.66124069201 -0.000000000030 -1298.66124069 20 1.292426026356e+03 -8.523043339127e+03 3.186049747669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 402653184 MDV= 402431851 LenX= 402431851 LenY= 402323826 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652332 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= 730000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 4.61D+02 8.64D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.97D+02 3.47D+00. 156 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 6.42D-01 7.27D-02. 156 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 3.46D-04 1.37D-03. 106 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 4.58D-08 1.84D-05. 9 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 4.42D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 2.61D-15 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 742 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.653 -28.384 261.452 22.120 20.548 208.922 451.800 -37.241 487.632 70.788 120.348 455.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14061.400S 2018-02-14T10:24:09.000+01:00 -18.81792 -18.77329 -18.77065 -18.77047 -18.72962 -14.06227 -14.01909 -10.03471 -10.03009 -10.02980 -9.99568 -9.96518 -9.96329 -9.95859 -9.94257 -9.94210 -9.93889 -9.93865 -9.93801 -9.93772 -9.89594 -9.89447 -9.89138 -9.88866 -9.88378 -9.88273 -9.88207 -9.87894 -1.02044 -0.98865 -0.97238 -0.94495 -0.94019 -0.88677 -0.84385 -0.81264 -0.76847 -0.74987 -0.72135 -0.71064 -0.68408 -0.66008 -0.64307 -0.63981 -0.63534 -0.61702 -0.59224 -0.56568 -0.56066 -0.54665 -0.53300 -0.51185 -0.50859 -0.50295 -0.49504 -0.47930 -0.46655 -0.45544 -0.44132 -0.43652 -0.43397 -0.43240 -0.42254 -0.41766 -0.41360 -0.41019 -0.40633 -0.39897 -0.38988 -0.38229 -0.37905 -0.37584 -0.37079 -0.36246 -0.35769 -0.35366 -0.34856 -0.34809 -0.33799 -0.33633 -0.33246 -0.32738 -0.31546 -0.30680 -0.30566 -0.30137 -0.29765 -0.29106 -0.28973 -0.28793 -0.28746 -0.27019 -0.26837 -0.26540 -0.25929 -0.25696 -0.24971 -0.24154 -0.23625 -0.22392 -0.21237 -0.19519 -0.12447 -0.08074 -0.05430 -0.02916 -0.02379 0.01003 0.02886 0.06308 0.07363 0.08568 0.09027 0.09397 0.09768 0.10107 0.10252 0.10659 0.11071 0.11673 0.12000 0.12276 0.12578 0.13131 0.13497 0.13626 0.13670 0.14426 0.14629 0.14928 0.15792 0.15939 0.16447 0.16769 0.17418 0.17991 0.18177 0.18699 0.19022 0.19050 0.19561 0.20027 0.20627 0.20690 0.21216 0.21655 0.22132 0.22708 0.22877 0.23238 0.23659 0.23774 0.24106 0.24873 0.25241 0.25897 0.26332 0.26729 0.26795 0.27117 0.27536 0.27916 0.28490 0.28801 0.29654 0.29785 0.30430 0.30608 0.31263 0.31797 0.32222 0.32403 0.32550 0.32988 0.34177 0.34383 0.34441 0.34716 0.35095 0.35454 0.35814 0.36546 0.36707 0.37124 0.37808 0.38521 0.38814 0.39994 0.40461 0.40791 0.41479 0.42286 0.42320 0.42651 0.43618 0.43728 0.44403 0.44907 0.45498 0.46138 0.46811 0.47339 0.47729 0.48226 0.48535 0.50214 0.50816 0.51059 0.51378 0.51866 0.52519 0.53076 0.53660 0.55410 0.56488 0.56513 0.58282 0.59118 0.59619 0.60269 0.61476 0.62103 0.64204 0.65814 0.66366 0.67841 0.68696 0.69478 0.70878 0.72099 0.73009 0.74312 0.77717 0.78141 0.79588 0.80391 0.81120 0.82499 0.84173 0.85053 0.85284 0.87057 0.87620 0.89320 0.89832 0.90952 0.92107 0.93022 0.93798 0.94548 0.95087 0.95995 0.97557 0.97808 0.98226 0.99592 0.99952 1.00730 1.01794 1.02191 1.04544 1.05906 1.06105 1.06472 1.08701 1.09128 1.09644 1.09970 1.11384 1.12607 1.14943 1.15738 1.16282 1.17098 1.17635 1.18761 1.21006 1.21944 1.22727 1.23718 1.24123 1.25607 1.26561 1.27719 1.30321 1.31249 1.33647 1.37515 1.37838 1.41908 1.43881 1.46951 1.52786 1.54240 1.62394 1.69283 1.69528 1.74466 1.76315 1.83661 22.25427 22.40280 22.46641 22.47723 22.49818 22.54266 22.55609 22.56512 22.57585 22.58872 22.62054 22.62909 22.63816 22.65919 22.66618 22.67074 22.67498 22.68953 22.69438 22.71052 22.77224 31.52697 31.57642 41.50491 41.53524 41.54357 41.56753 41.61651 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.257678 -0.264414 -0.235584 -0.216126 -0.175180 -0.307447 -0.482220 0.197413 0.386325 -0.503699 -0.480876 -0.431434 -0.437440 -0.501997 -0.470542 0.168497 -0.410382 -0.446216 0.113229 0.103420 0.056046 0.195628 0.173772 -0.355716 -0.352964 -0.212321 -0.210709 -0.497287 0.280085 0.222952 0.207499 0.267252 0.243707 0.202376 0.207901 0.223707 0.223329 0.264078 0.241918 0.229823 0.396258 0.216294 0.221982 0.209876 0.251589 0.271737 0.270890 0.238742 0.238823 0.245806 0.235049 0.244228 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 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 -0.257678 -0.264414 -0.235584 -0.216126 -0.175180 -0.307447 -0.085962 0.197413 0.386325 -0.000662 -0.006124 0.014649 -0.005832 -0.014590 0.001200 0.168497 0.027894 0.015249 0.113229 0.103420 0.056046 0.195628 0.173772 -0.083979 -0.082074 0.026421 0.028114 0.227796 0.00000 2.06958013e-01 -1.60506065e+00 -4.90041677e-01 2.79652752e+02 -2.83840635e+01 2.61452497e+02 2.21196889e+01 2.05475027e+01 2.08922021e+02 -6.3817 0.0005 0.0006 0.0008 4.7073 7.2373 17.0779 27.1854 40.5643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3538 26.6740 40.4563 48.5635 59.7527 67.5541 80.5361 88.8797 98.2994 112.9681 123.1441 126.3929 128.4249 145.9746 149.0082 175.2607 194.9268 218.8407 227.9609 241.0920 259.3727 261.9496 293.6504 296.5862 317.8139 332.4920 349.4388 357.7344 400.6719 407.5869 432.5618 443.8417 452.6705 522.5295 525.4702 548.6250 555.8507 597.6841 634.9687 647.7864 653.2678 657.3402 690.5040 694.5255 704.9902 715.0133 742.7086 755.9998 780.2923 786.7893 790.9437 798.8261 811.0407 815.3785 833.2442 844.6135 854.6710 862.3570 884.5566 906.6542 909.2863 911.7374 926.7692 960.5258 969.1689 974.5348 983.0545 996.3397 1006.3782 1007.0551 1017.6842 1032.4310 1045.4801 1056.9049 1061.0769 1064.4829 1075.4626 1084.1605 1097.2677 1114.1029 1135.1882 1143.1750 1150.3881 1163.8898 1167.2885 1172.3019 1184.2014 1200.0599 1214.8011 1219.7261 1226.1453 1236.9565 1241.9924 1251.2151 1270.1819 1280.4972 1284.7402 1296.4760 1298.2600 1309.1145 1311.3698 1311.7845 1322.2353 1324.6632 1328.1618 1416.2199 1422.8691 1445.2540 1449.7363 1452.8916 1452.9524 1456.3883 1460.1893 1463.4028 1466.3894 1468.8027 1474.4062 1477.2235 1487.7710 1497.6186 1589.9282 1615.0119 1620.0323 1622.2036 1624.0392 1671.9643 3000.2734 3003.5657 3003.7423 3006.9022 3014.4818 3016.6855 3019.0301 3028.0838 3031.2798 3058.4399 3062.3215 3078.6971 3082.6965 3089.6137 3100.7877 3108.7362 3110.3885 3131.5949 3139.0536 3152.0004 3153.2745 3165.3164 3174.5568 3366.6003 5.6289 5.1242 5.7960 5.6085 3.6623 2.9364 2.8698 3.0227 1.7798 1.8328 3.7581 6.1356 4.6162 3.9092 4.2824 7.2794 2.8987 4.8770 2.8625 2.8747 5.1902 5.9109 2.9912 3.2424 3.2950 4.4212 6.4075 5.8458 6.9824 3.3518 4.7555 4.1262 4.8951 2.6831 5.5212 2.2758 9.2009 3.1618 6.0329 3.1894 3.1747 4.7522 7.4019 6.0272 4.9232 3.3380 3.6468 2.4720 1.3374 3.2551 1.7513 1.7271 2.2254 1.9522 3.0762 2.5221 5.4450 2.3497 2.2705 1.3988 2.6617 2.4821 4.0302 2.3063 2.7202 1.4124 1.7162 3.0894 1.3594 1.8907 2.4285 2.2563 2.3620 2.1611 4.7785 1.4900 2.6393 2.5664 2.5087 1.2654 3.2187 3.2693 1.4550 1.3688 1.8416 2.0861 1.4879 2.2850 1.4966 1.6671 1.6088 1.4008 1.4834 1.3899 1.9113 1.5505 1.3440 3.8852 1.6155 1.3486 1.3757 1.3627 1.3119 1.4162 1.4848 6.8476 1.1877 1.0937 1.0934 2.4537 1.0507 2.7237 1.0840 1.0588 1.0844 1.0806 1.0936 1.1104 1.0989 1.7843 8.5252 8.0739 8.0169 9.2240 7.8435 12.6180 1.0629 1.0595 1.0664 1.0293 1.0596 1.0636 1.0614 1.0637 1.0683 1.0997 1.1031 1.1032 1.1025 1.1044 1.1050 1.0967 1.1048 1.0980 1.0865 1.1052 1.0907 1.0956 1.1003 1.0800 0.0009 0.0021 0.0056 0.0078 0.0077 0.0079 0.0110 0.0141 0.0101 0.0138 0.0336 0.0577 0.0449 0.0491 0.0560 0.1317 0.0649 0.1376 0.0876 0.0984 0.2057 0.2390 0.1520 0.1680 0.1961 0.2880 0.4610 0.4408 0.6604 0.3281 0.5243 0.4789 0.5910 0.4316 0.8982 0.4036 1.6749 0.6655 1.4331 0.7885 0.7982 1.2098 2.0793 1.7129 1.4417 1.0055 1.1852 0.8324 0.4797 1.1872 0.6455 0.6493 0.8625 0.7647 1.2584 1.0600 2.3434 1.0295 1.0467 0.6775 1.2966 1.2157 2.0395 1.2537 1.5054 0.7903 0.9772 1.8069 0.8112 1.1298 1.4819 1.4170 1.5211 1.4224 3.1698 0.9947 1.7986 1.7773 1.7796 0.9254 2.4438 2.5172 1.1345 1.0925 1.4784 1.6892 1.2294 1.9388 1.3013 1.4613 1.4250 1.2628 1.3482 1.2820 1.8168 1.4979 1.3070 3.8476 1.6043 1.3617 1.3939 1.3816 1.3514 1.4641 1.5432 8.0918 1.4167 1.3460 1.3539 3.0517 1.3068 3.4038 1.3617 1.3360 1.3739 1.3736 1.4007 1.4276 1.4331 2.3579 12.6973 12.4076 12.3966 14.3014 12.1886 20.7824 5.6372 5.6314 5.6689 5.4834 5.6732 5.7027 5.6996 5.7465 5.7835 6.0606 6.0950 6.1608 6.1731 6.2114 6.2598 6.2445 6.2973 6.3446 6.3077 6.4691 6.3896 6.4676 6.5332 7.2123 0.1679 0.8711 0.4408 1.1869 1.3677 0.9491 0.8507 1.9073 0.0367 0.6558 1.7030 7.0778 0.7641 2.7263 4.0114 1.4389 2.4480 0.4733 3.2166 6.1678 2.7320 1.7112 3.5984 8.5088 10.9300 7.0483 15.0754 3.5622 12.0650 2.0299 3.8239 1.5028 0.2326 4.3958 7.4650 9.4425 2.5539 21.6162 12.2355 7.7793 7.2746 1.4064 2.0638 15.1893 14.9817 48.1409 11.7979 17.2823 68.3198 2.6034 66.9735 41.6370 1.0552 3.6970 10.7770 10.8753 15.2957 1.5724 15.9308 0.0370 6.9288 2.9239 18.7378 9.6049 13.8458 2.1756 10.5874 5.0964 0.0451 0.6835 0.9468 50.3719 14.1353 30.5529 2.7588 5.5319 2.1163 4.4984 0.8582 0.7418 141.1424 136.4607 25.9777 3.9044 5.5492 1.1278 5.0169 4.1085 8.2801 3.5288 52.1394 4.2896 3.6045 19.0890 66.7521 16.4459 2.8107 299.8631 52.0914 6.6970 2.5163 1.3553 3.2671 4.5536 14.3494 14.1769 17.8900 8.0611 14.7186 10.8078 14.0632 0.0608 7.1998 9.1510 18.4768 9.7794 26.5252 26.9002 9.4319 377.8986 96.7520 159.6456 4.6015 249.8601 101.3539 58.9299 31.0988 34.7552 8.1097 36.2955 53.7438 59.4709 35.2304 17.5466 20.1706 16.8230 17.9071 12.0237 53.9075 11.6341 47.5728 14.6859 21.7210 5.7784 2.0706 13.7958 6.5370 5.1288 22.1906 101.3083 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 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