Gaussian 09 GINC-KIMIK2028 CBGUSER 000189158 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.21039999999977 0 1 AuxInfo=1/0/N:25,17,20,14,22,19,21,18,12,24,15,13,11,23,16,7,8,9,10,26,4,3,1,2,5,6/CRV:2.3,4.3,11.3,12.3,20.3,26.1/rA:60OOOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s9s10;s7;s8;s12;s13;s3s15;s14;s16;s18;s17;s19;s20;s4s21;s22;s23;s5s6s24;s7;s8;s9;s10;s11;s11;s12;s12;s13;s1;s2;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s3;s22;s22;s23;s24;s24;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14808.inp" -scrdir="/scratch/" chk=000189158.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189158 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 9 36 10 37 16 50 23 59 26 60 26 8 9 12 27 10 13 28 11 29 11 30 31 32 14 33 34 15 35 17 38 16 39 18 40 20 41 19 42 43 21 44 45 22 46 47 23 48 49 24 51 52 25 53 26 54 55 56 57 58 1.4292 0.9862 1.4444 0.9744 1.4372 0.9754 1.4469 0.972 1.3877 0.9917 1.208 1.5534 1.5559 1.5348 1.1169 1.5538 1.5006 1.1219 1.5417 1.1131 1.5363 1.1064 1.1039 1.102 1.5008 1.1101 1.1096 1.3347 1.0917 1.3361 1.0888 1.5077 1.0899 1.5396 1.1166 1.499 1.0911 1.5308 1.1098 1.1055 1.5334 1.1112 1.1077 1.5386 1.1093 1.1102 1.5355 1.1096 1.1053 1.5332 1.1095 1.1082 1.5265 1.1139 1.4935 1.1113 1.1244 1.0978 1.0959 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 9 10 16 23 26 8 8 8 9 9 12 7 7 7 10 10 13 1 1 1 7 7 11 2 2 2 8 8 11 9 9 9 10 10 31 7 7 7 14 14 33 8 8 15 12 12 17 13 13 16 3 3 3 15 15 18 14 14 20 16 16 16 19 19 42 18 18 18 21 21 44 17 17 17 22 22 46 19 19 19 23 23 48 20 20 20 24 24 51 4 4 4 21 21 25 22 22 22 26 26 54 23 23 23 56 56 57 5 5 6 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 36 37 50 59 60 9 12 27 12 27 27 10 13 28 13 28 28 7 11 29 11 29 29 8 11 30 11 30 30 10 31 32 31 32 32 14 33 34 33 34 34 15 35 35 17 38 38 16 39 39 15 18 40 18 40 40 20 41 41 19 42 43 42 43 43 21 44 45 44 45 45 22 46 47 46 47 47 23 48 49 48 49 49 24 51 52 51 52 52 21 25 53 25 53 53 26 54 55 54 55 55 56 57 58 57 58 58 6 24 24 110.1459 110.9991 111.6124 111.1698 112.515 105.778 112.091 109.4227 113.7363 107.1886 108.4537 106.413 111.9721 109.7292 111.0062 106.985 110.5369 112.8861 109.6591 102.5018 105.0245 112.9539 114.0216 103.3331 110.0369 108.3246 107.5589 113.7994 113.3108 105.5198 110.4629 111.1183 112.0844 111.4456 106.3011 110.8599 109.7701 109.5214 110.8228 109.9187 105.821 123.1584 115.0742 121.7673 122.5191 115.1705 122.2869 122.8347 122.3153 114.8482 109.7919 109.143 101.2179 112.1043 112.5347 111.471 123.4972 121.7559 114.6717 111.772 108.2068 110.3837 110.2495 110.2975 105.7362 111.493 110.3819 109.9211 108.6846 110.1838 106.025 110.7341 109.9524 111.6109 109.5821 109.4851 105.3294 111.1582 109.6312 110.6916 108.9268 109.874 106.4309 112.594 109.2009 109.8879 109.8339 108.6925 106.4446 104.3222 110.2716 106.6182 112.6216 111.6996 110.935 111.534 110.7197 110.2987 109.1053 110.3772 104.5818 111.2718 111.6666 111.9299 107.2686 107.3218 107.1193 118.2892 110.0018 131.7044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 36 36 36 37 37 37 50 50 50 59 59 59 60 60 9 9 9 12 12 12 27 27 27 8 8 8 12 12 12 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 13 13 13 28 28 28 7 7 10 10 28 28 1 1 1 7 7 7 29 29 29 2 2 2 8 8 8 30 30 30 7 7 33 33 34 34 8 8 35 35 12 12 38 38 13 13 13 39 39 39 3 3 3 15 15 15 40 40 40 14 14 14 41 41 41 16 16 16 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 17 17 17 46 46 46 47 47 47 19 19 19 48 48 48 49 49 49 20 20 20 51 51 51 52 52 52 4 4 4 21 21 21 53 53 53 22 22 54 54 55 55 1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 9 9 9 10 10 10 16 16 16 23 23 23 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 7 11 29 8 11 30 15 18 40 21 25 53 6 24 10 13 28 10 13 28 10 13 28 1 11 29 1 11 29 1 11 29 14 33 34 14 33 34 14 33 34 2 11 30 2 11 30 2 11 30 15 35 15 35 15 35 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 17 38 17 38 17 38 16 39 16 39 20 41 20 41 3 18 40 3 18 40 19 42 43 19 42 43 19 42 43 22 46 47 22 46 47 21 44 45 21 44 45 21 44 45 23 48 49 23 48 49 23 48 49 24 51 52 24 51 52 24 51 52 4 25 53 4 25 53 4 25 53 26 54 55 26 54 55 26 54 55 56 57 58 56 57 58 56 57 58 5 6 5 6 5 6 61.4164 -55.3019 -176.7676 176.1473 -69.2419 55.1257 60.0367 -63.2097 179.1546 163.7742 42.6101 -77.9034 1.3479 -177.9702 -15.8567 -137.3105 99.5575 -140.3362 98.21 -24.9219 99.3097 -22.1441 -145.2761 -90.3691 29.0635 153.9122 33.0779 152.5104 -82.6409 152.9441 -87.6234 37.2254 179.3793 56.6136 -59.1597 59.4425 -63.3232 -179.0965 -59.7051 177.5292 61.7559 113.0559 -3.3238 -129.7076 -124.8761 118.7442 -7.6396 -4.1982 -120.5779 113.0383 -131.508 48.3925 109.7214 -70.3782 -8.8337 171.0667 90.456 -30.883 -148.6115 -31.1098 -152.4488 89.8227 -155.2837 83.3773 -34.3512 -90.4965 29.7839 148.7846 21.3961 141.6765 -99.3228 148.0674 -91.6522 27.3486 -119.6338 58.6392 2.5198 -179.2072 119.1389 -62.588 179.2945 -1.2185 -0.5994 178.8876 174.6706 -2.0084 -3.4805 179.8405 142.0381 -96.474 30.1274 -37.4841 84.0038 -149.3948 -166.5994 -45.0183 70.2458 71.5409 -166.878 -51.6139 -55.6333 65.9479 -178.788 -117.0349 121.7216 5.2133 59.8578 -61.3857 -177.894 176.6573 55.7536 -60.8545 56.2625 -64.6411 178.7507 -60.1391 178.9573 62.3491 -179.6785 -59.1927 57.9203 -57.7881 62.6976 179.8106 57.9844 178.4701 -64.4169 54.052 176.3329 -67.2592 175.5139 -62.2052 54.2027 -69.4296 52.8512 169.2591 66.9464 -173.4645 -47.8425 -53.9544 65.6347 -168.7433 -170.1806 -50.5915 75.0305 65.2322 -173.0688 -57.7973 -56.691 65.008 -179.7205 -172.7778 -51.0788 64.1927 54.9355 174.7661 -65.1419 -61.1426 58.6879 178.78 172.8221 -67.3473 52.7448 -151.5924 29.2119 85.7786 -93.4171 -28.6077 152.1965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 349 360 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 20424 LenP2D= 60527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.34D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 349 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00192 0.00268 0.00300 0.00315 0.00328 0.00335 0.00343 0.00372 0.00416 0.00539 0.00720 0.00757 0.00832 0.01032 0.01063 0.01152 0.01284 0.01463 0.01615 0.01663 0.01671 0.01860 0.02212 0.02285 0.02629 0.03088 0.03174 0.03442 0.03478 0.03524 0.03702 0.03807 0.03932 0.04126 0.04274 0.04418 0.04428 0.04565 0.04601 0.04733 0.04787 0.04798 0.04816 0.04878 0.04914 0.04947 0.05043 0.05096 0.05215 0.05407 0.05506 0.05543 0.05565 0.05612 0.05638 0.05795 0.06066 0.06264 0.06523 0.06753 0.07442 0.07510 0.07900 0.08321 0.08349 0.08383 0.08424 0.08475 0.09240 0.09297 0.09648 0.10880 0.11952 0.12184 0.12212 0.12327 0.12409 0.12814 0.13168 0.13435 0.14697 0.15050 0.15829 0.15880 0.15978 0.15992 0.15998 0.16002 0.16002 0.16010 0.16045 0.16103 0.16193 0.16550 0.17046 0.17828 0.18226 0.19575 0.19699 0.20990 0.21298 0.21883 0.21913 0.21936 0.21981 0.22012 0.22141 0.22265 0.22560 0.22872 0.24601 0.25226 0.25369 0.26034 0.27234 0.27497 0.27946 0.28428 0.29043 0.29130 0.29216 0.29272 0.29489 0.29754 0.30156 0.30376 0.31222 0.31505 0.31577 0.31910 0.31980 0.32189 0.32298 0.32334 0.32436 0.32478 0.32520 0.32591 0.32616 0.32625 0.32643 0.32659 0.32672 0.32714 0.32813 0.32849 0.32923 0.32993 0.33069 0.33154 0.33273 0.33702 0.33899 0.34168 0.34178 0.34513 0.34655 0.34690 0.34848 0.35005 0.36745 0.38685 0.40228 0.41735 0.47641 0.49205 0.50285 0.51991 0.52479 0.52850 0.58519 0.59477 0.96856 RFO step: Lambda=-2.10194901D-08. 1 2 0.00150361 0.00000062 0.00000029 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 2.78302 1.89000 2.83139 1.87296 2.81890 1.87558 2.80283 1.87216 2.66543 1.88321 2.36491 2.98209 2.94871 2.92596 2.10104 2.95419 2.85545 2.09072 2.92373 2.08095 2.92301 2.09049 2.08726 2.09335 2.86180 2.08983 2.09981 2.56595 2.08442 2.56707 2.08475 2.85865 2.08513 2.92079 2.08731 2.86031 2.08246 2.91953 2.09342 2.10270 2.91717 2.09081 2.09644 2.94345 2.09655 2.09022 2.90498 2.09451 2.09590 2.91801 2.09006 2.09296 2.90846 2.10586 2.86118 2.09626 2.08744 2.08830 2.08994 2.09260 1.86081 1.90196 1.88610 1.90058 1.89427 1.83736 1.97476 1.88851 2.01063 1.85821 1.88792 1.83538 1.96240 1.91832 1.97553 1.86459 1.90424 1.97148 1.93891 1.83300 1.78531 1.96010 1.97969 1.83709 1.91728 1.90163 1.84094 1.96708 1.99292 1.79586 1.96563 1.91871 1.98045 1.91417 1.88767 1.96421 1.90106 1.88023 1.90906 1.93066 1.87627 2.18610 2.02835 2.06844 2.16970 2.03515 2.07759 2.17923 2.08204 2.02185 1.92617 1.92426 1.79561 1.97528 1.91966 1.91452 2.19088 2.06305 2.02696 1.98175 1.87787 1.90358 1.91739 1.91470 1.86464 1.96537 1.91944 1.91355 1.89335 1.90905 1.86001 1.95230 1.92742 1.92545 1.87998 1.91019 1.86596 1.97201 1.91699 1.91900 1.88643 1.89431 1.87212 1.98128 1.90079 1.90644 1.91564 1.88229 1.87444 1.84226 1.93495 1.90354 1.97124 1.90138 1.90857 1.97075 1.92240 1.94370 1.86373 1.90619 1.85161 1.92479 1.93549 1.94450 1.89281 1.88810 1.87632 2.10986 1.94669 2.22646 1.24409 -0.75044 -2.89732 3.04465 -1.26430 0.93084 1.09805 -1.09684 -3.13759 3.09244 0.95225 -1.15018 0.03484 -3.08826 -0.21492 -2.37200 1.78628 -2.42516 1.70095 -0.42396 1.76644 -0.39064 -2.51555 -1.48240 0.60308 2.73156 0.70567 2.79115 -1.36356 2.79831 -1.39939 0.72908 -3.11744 1.04563 -0.98454 1.05070 -1.06942 -3.09958 -1.02551 3.13755 1.10739 1.77024 -0.25703 -2.44250 -2.36426 1.89165 -0.29382 -0.26801 -2.29528 1.80243 -2.05489 1.06034 2.15149 -1.01646 0.07801 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0.00001 -0.00003 -0.00005 -0.00002 0.00002 -0.00010 -0.00007 -0.00003 -0.00006 -0.00003 0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00003 0.00004 0.00000 0.00002 0.00004 0.00034 0.00035 0.00030 0.00032 0.00032 0.00028 0.00030 0.00030 0.00026 -0.00004 0.00009 -0.00017 -0.00009 0.00004 -0.00023 -0.00006 0.00007 -0.00020 0.00034 0.00017 0.00038 0.00021 0.00031 0.00014 0.00006 0.00001 0.00006 0.00008 0.00004 0.00008 0.00007 0.00002 0.00007 -0.00008 0.00001 -0.00006 -0.00010 -0.00001 -0.00008 0.00014 0.00023 0.00017 -0.00043 -0.00033 -0.00041 -0.00032 -0.00038 -0.00028 -0.00034 -0.00016 -0.00017 0.00001 0.00002 -0.00001 -0.00008 -0.00011 0.00056 0.00052 0.00050 0.00039 0.00035 0.00032 0.00002 0.00003 0.00003 0.00010 0.00011 0.00010 0.00011 0.00012 0.00011 0.00018 0.00023 0.00016 0.00021 0.00026 0.00019 0.00095 0.00092 0.00092 0.00094 0.00091 0.00091 0.00093 0.00091 0.00090 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00004 0.00002 0.00003 0.00006 0.00007 0.00015 0.00012 0.00004 0.00012 0.00010 0.00006 0.00014 0.00012 -0.00024 -0.00021 -0.00021 -0.00028 -0.00025 -0.00025 -0.00028 -0.00025 -0.00025 0.00016 0.00020 0.00014 0.00011 0.00015 0.00009 0.00011 0.00015 0.00009 -0.00013 -0.00013 -0.00012 -0.00015 -0.00014 -0.00014 -0.00013 -0.00012 -0.00012 -0.00041 -0.00046 -0.00045 -0.00049 -0.00039 -0.00044 2.78298 1.89002 2.83166 1.87297 2.81878 1.87558 2.80279 1.87215 2.66540 1.88322 2.36489 2.98211 2.94872 2.92595 2.10105 2.95413 2.85545 2.09071 2.92374 2.08096 2.92292 2.09047 2.08727 2.09334 2.86181 2.08982 2.09982 2.56593 2.08442 2.56705 2.08474 2.85864 2.08515 2.92083 2.08732 2.86029 2.08246 2.91951 2.09342 2.10271 2.91714 2.09081 2.09644 2.94344 2.09654 2.09021 2.90499 2.09452 2.09589 2.91799 2.09007 2.09296 2.90845 2.10587 2.86117 2.09626 2.08747 2.08830 2.08993 2.09260 1.86074 1.90189 1.88613 1.90058 1.89429 1.83734 1.97479 1.88847 2.01067 1.85822 1.88789 1.83537 1.96237 1.91832 1.97553 1.86465 1.90423 1.97144 1.93893 1.83299 1.78534 1.96010 1.97970 1.83710 1.91714 1.90147 1.84102 1.96717 1.99304 1.79587 1.96570 1.91868 1.98045 1.91418 1.88761 1.96415 1.90110 1.88022 1.90906 1.93066 1.87630 2.18604 2.02836 2.06849 2.16968 2.03516 2.07760 2.17933 2.08203 2.02176 1.92613 1.92429 1.79566 1.97521 1.91970 1.91452 2.19087 2.06307 2.02696 1.98174 1.87787 1.90357 1.91740 1.91470 1.86464 1.96539 1.91942 1.91352 1.89337 1.90902 1.86003 1.95225 1.92743 1.92548 1.87996 1.91018 1.86600 1.97195 1.91705 1.91900 1.88644 1.89431 1.87212 1.98131 1.90079 1.90640 1.91569 1.88226 1.87444 1.84225 1.93497 1.90353 1.97125 1.90135 1.90858 1.97080 1.92241 1.94369 1.86373 1.90618 1.85157 1.92479 1.93550 1.94450 1.89281 1.88810 1.87632 2.10983 1.94669 2.22650 1.24466 -0.74989 -2.89677 3.04383 -1.26509 0.92999 1.09859 -1.09620 -3.13700 3.09216 0.95194 -1.15050 0.03485 -3.08829 -0.21498 -2.37202 1.78629 -2.42526 1.70088 -0.42399 1.76637 -0.39067 -2.51554 -1.48245 0.60306 2.73155 0.70567 2.79118 -1.36352 2.79831 -1.39937 0.72912 -3.11710 1.04597 -0.98423 1.05102 -1.06909 -3.09930 -1.02522 3.13785 1.10765 1.77020 -0.25694 -2.44268 -2.36435 1.89169 -0.29404 -0.26807 -2.29521 1.80224 -2.05455 1.06052 2.15187 -1.01625 0.07832 -3.08980 1.34495 -0.79402 -2.90021 -0.76321 -2.90218 1.27482 -2.87824 1.26597 -0.84021 -1.33543 0.79360 2.90652 0.63630 2.76533 -1.40493 2.80587 -1.34828 0.76464 -2.06393 1.03575 0.05164 -3.13186 2.11515 -1.06835 3.13578 -0.01881 0.02126 -3.13333 3.04532 -0.02059 -0.05341 -3.11933 1.91160 -2.20584 -0.05774 -1.21740 0.94835 3.09645 -2.99317 -0.86740 1.14909 1.12326 -3.03416 -1.01767 -1.02769 1.09807 3.11456 -2.08815 2.10149 0.04247 0.97916 -1.11439 3.10978 3.10754 0.99371 -1.04599 1.00393 -1.10990 3.13359 -1.04087 3.12849 1.08879 -3.10796 -1.00024 1.05602 -0.97932 1.12840 -3.09852 1.04302 -3.13244 -1.07618 0.96667 3.10651 -1.13441 3.08782 -1.05552 0.98675 -1.17270 0.96715 3.00941 1.09285 -3.07350 -0.94914 -1.03220 1.08463 -3.07419 -3.05724 -0.94041 1.18395 1.14002 -3.06137 -1.01208 -0.99159 1.09021 3.13950 -3.02850 -0.94670 1.10259 1.02491 3.12190 -1.07203 -1.03854 1.05844 -3.13548 3.12435 -1.06185 1.02741 -2.80932 0.35225 1.35846 -1.76316 -0.63658 2.52499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000005 0.009049 0.001504 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.681197e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 9 36 10 37 16 50 23 59 26 60 26 8 9 12 27 10 13 28 11 29 11 30 31 32 14 33 34 15 35 17 38 16 39 18 40 20 41 19 42 43 21 44 45 22 46 47 23 48 49 24 51 52 25 53 26 54 55 56 57 58 1.4727 1.0001 1.4983 0.9911 1.4917 0.9925 1.4832 0.9907 1.4105 0.9966 1.2515 1.5781 1.5604 1.5483 1.1118 1.5633 1.511 1.1064 1.5472 1.1012 1.5468 1.1062 1.1045 1.1078 1.5144 1.1059 1.1112 1.3578 1.103 1.3584 1.1032 1.5127 1.1034 1.5456 1.1046 1.5136 1.102 1.545 1.1078 1.1127 1.5437 1.1064 1.1094 1.5576 1.1094 1.1061 1.5373 1.1084 1.1091 1.5441 1.106 1.1075 1.5391 1.1144 1.5141 1.1093 1.1046 1.1051 1.1059 1.1074 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 9 10 16 23 26 8 8 8 9 9 12 7 7 7 10 10 13 1 1 1 7 7 11 2 2 2 8 8 11 9 9 9 10 10 31 7 7 7 14 14 33 8 8 15 12 12 17 13 13 16 3 3 3 15 15 18 14 14 20 16 16 16 19 19 42 18 18 18 21 21 44 17 17 17 22 22 46 19 19 19 23 23 48 20 20 20 24 24 51 4 4 4 21 21 25 22 22 22 26 26 54 23 23 23 56 56 57 5 5 6 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 36 37 50 59 60 9 12 27 12 27 27 10 13 28 13 28 28 7 11 29 11 29 29 8 11 30 11 30 30 10 31 32 31 32 32 14 33 34 33 34 34 15 35 35 17 38 38 16 39 39 15 18 40 18 40 40 20 41 41 19 42 43 42 43 43 21 44 45 44 45 45 22 46 47 46 47 47 23 48 49 48 49 49 24 51 52 51 52 52 21 25 53 25 53 53 26 54 55 54 55 55 56 57 58 57 58 58 6 24 24 106.6163 108.9744 108.0656 108.8954 108.5334 105.2731 113.1453 108.2034 115.2008 106.4674 108.1698 105.1594 112.4375 109.9115 113.1896 106.8331 109.1047 112.9573 111.0912 105.0232 102.291 112.3054 113.4281 105.2574 109.8523 108.9552 105.4784 112.7055 114.1856 102.8952 112.6225 109.934 113.4712 109.6741 108.1554 112.541 108.9227 107.7291 109.3809 110.6184 107.5024 125.2545 116.2158 118.5131 124.3148 116.6053 119.0373 124.8605 119.292 115.8436 110.3611 110.252 102.8807 113.1754 109.9885 109.6937 125.5281 118.2042 116.1365 113.5458 107.5939 109.0674 109.8582 109.7039 106.8359 112.6072 109.9757 109.6381 108.4809 109.3805 106.5707 111.8583 110.4329 110.3199 107.715 109.4457 106.9118 112.9881 109.8355 109.9506 108.0845 108.5358 107.2647 113.5191 108.9073 109.2308 109.7579 107.8473 107.3974 105.5536 110.8643 109.0645 112.9435 108.9413 109.353 112.9158 110.1455 111.3661 106.7839 109.2164 106.0894 110.2824 110.8955 111.4114 108.4501 108.1804 107.5053 120.8863 111.5373 127.5666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 36 36 36 37 37 37 50 50 50 59 59 59 60 60 9 9 9 12 12 12 27 27 27 8 8 8 12 12 12 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 13 13 13 28 28 28 7 7 10 10 28 28 1 1 1 7 7 7 29 29 29 2 2 2 8 8 8 30 30 30 7 7 33 33 34 34 8 8 35 35 12 12 38 38 13 13 13 39 39 39 3 3 3 15 15 15 40 40 40 14 14 14 41 41 41 16 16 16 42 42 42 43 43 43 18 18 18 44 44 44 45 45 45 17 17 17 46 46 46 47 47 47 19 19 19 48 48 48 49 49 49 20 20 20 51 51 51 52 52 52 4 4 4 21 21 21 53 53 53 22 22 54 54 55 1 1 1 2 2 2 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 9 9 9 10 10 10 16 16 16 23 23 23 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 7 11 29 8 11 30 15 18 40 21 25 53 6 24 10 13 28 10 13 28 10 13 28 1 11 29 1 11 29 1 11 29 14 33 34 14 33 34 14 33 34 2 11 30 2 11 30 2 11 30 15 35 15 35 15 35 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 17 38 17 38 17 38 16 39 16 39 20 41 20 41 3 18 40 3 18 40 19 42 43 19 42 43 19 42 43 22 46 47 22 46 47 21 44 45 21 44 45 21 44 45 23 48 49 23 48 49 23 48 49 24 51 52 24 51 52 24 51 52 4 25 53 4 25 53 4 25 53 26 54 55 26 54 55 26 54 55 56 57 58 56 57 58 56 57 58 5 6 5 6 5 71.2809 -42.9971 -166.0039 174.4455 -72.4389 53.333 62.9138 -62.8444 -179.7705 177.1836 54.5597 -65.9007 1.9962 -176.9443 -12.3142 -135.9055 102.3461 -138.9513 97.4575 -24.2909 101.2093 -22.3819 -144.1303 -84.9353 34.5541 156.5066 40.4319 159.9213 -78.1262 160.3313 -80.1793 41.7732 -178.6162 59.9099 -56.4097 60.2008 -61.2731 -177.5927 -58.7576 179.7686 63.4489 101.4272 -14.7268 -139.9451 -135.4622 108.3838 -16.8346 -15.3557 -131.5097 103.2719 -117.7368 60.7532 123.2712 -58.2388 4.4695 -177.0405 77.0563 -45.495 -166.173 -43.7333 -166.2846 73.0374 -164.9152 72.5335 -48.1445 -76.5097 45.4697 166.5348 36.4632 158.4426 -80.4923 160.7564 -77.2642 43.8009 -118.23 59.3633 2.9826 -179.4241 121.2108 -61.1959 179.6861 -1.0688 1.2278 -179.5271 174.483 -1.1795 -3.0557 -178.7182 109.4942 -126.4151 -3.3368 -69.7742 54.3165 177.3948 -171.4971 -49.7002 65.8364 64.3526 -173.8505 -58.3139 -58.8885 62.9083 178.4449 -119.6524 120.393 2.4243 56.0898 -63.8648 178.1665 177.9944 56.8823 -59.9834 57.467 -63.6451 179.4892 -59.6908 179.1971 62.3315 -178.0727 -57.3093 60.5038 -56.111 64.6524 -177.5345 59.7596 -179.477 -61.6639 55.3819 177.9818 -65.0039 176.9167 -60.4835 56.5309 -67.1944 55.4054 172.4197 62.6297 -176.0867 -54.3694 -59.1247 62.1589 -176.1238 -175.1508 -53.8673 67.85 65.3088 -175.4153 -57.9961 -56.8202 62.4558 179.875 -173.5263 -54.2504 63.1688 58.7305 178.8788 -61.4158 -59.4956 60.6527 -179.6419 179.0194 -60.8323 58.8731 -160.9386 20.2085 77.8595 -100.9934 -36.4507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 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-0.00576 -0.26481 -0.00335 -0.40418 0.07348 0.03556 -0.13600 -0.01027 -0.00768 0.00333 0.00129 0.00030 0.00201 0.00298 -0.00112 0.00144 -0.00173 -0.00237 0.00075 -0.00015 0.00138 -0.00085 -0.00127 0.00152 0.00066 0.00128 -0.00157 -0.02378 0.00000 0.00019 0.00290 -0.00342 0.01451 0.00035 -0.00002 -0.00010 0.00000 -0.00009 0.00000 -0.00035 -0.00007 -0.00001 0.00000 -0.00005 0.00147 0.00004 0.00002 0.00003 0.00023 0.00000 0.00003 -0.00011 0.00000 0.00016 0.00000 0.00000 0.00004 -0.00009 0.00002 0.01159 0.00072 -0.00199 0.00000 -0.00001 0.00107 -0.00108 -0.01279 -0.00355 -0.01020 0.01113 -0.00063 -0.02124 -0.00923 -0.02908 -0.00383 0.04075 -0.02489 0.06405 -0.00345 -0.02098 0.03533 -0.01328 -0.05292 -0.00626 -0.01843 0.00364 0.00059 -0.02129 0.01775 -0.00821 -0.01012 -0.00373 -0.00561 -0.03358 0.00296 -0.00168 0.00299 -0.00613 -0.02384 0.00468 -0.00253 0.00818 -0.00203 0.00666 0.00904 0.00710 0.05915 0.03618 0.06366 0.02834 0.05715 0.01621 0.00983 -0.00520 0.00786 0.00681 -0.00482 0.00528 0.03359 0.02096 -0.02193 -0.00163 0.01632 0.01678 -0.00258 -0.01259 0.02335 0.02093 0.01353 -0.00290 0.00361 -0.00114 -0.00033 0.00448 0.00546 -0.00346 -0.02023 0.24591 1.29693 -0.08567 0.08461 0.11743 -0.22012 -0.18485 0.03721 -0.06231 -0.20028 0.09521 0.25888 0.03815 0.18319 -0.22696 -0.22792 -0.02839 -0.30666 0.13640 0.06716 -0.06602 0.21578 0.01060 0.17289 0.03312 0.16597 -0.10471 -0.02170 -0.34137 -0.08880 -0.16398 -0.10672 -0.36274 -0.14226 0.06596 -0.01667 0.18522 0.02210 0.11384 0.05505 0.15388 0.19507 0.36965 0.31670 0.01511 -0.06237 0.01950 0.12084 0.13010 -0.04837 -0.07466 0.02844 -0.06316 -0.05070 -0.07275 -0.00112 0.06140 0.00805 -0.01468 -0.10194 -0.02945 -0.05211 -0.00062 0.03599 -0.01911 -0.12023 0.16559 -0.19526 0.07931 -0.04996 0.14016 0.04771 0.36360 -0.07106 0.01931 0.03485 -0.06204 -0.03376 0.02140 -0.21410 -0.11964 0.20978 0.02861 -0.11887 -0.11045 -0.18677 -0.03305 0.01985 0.17769 -0.04040 -0.13563 0.15618 0.18907 -0.37808 -0.37108 -0.09532 -0.02053 0.15140 -0.19599 -0.09668 0.05520 -0.00232 -0.03159 -0.00380 -0.00909 0.06162 -0.06117 -0.00024 0.04449 0.06222 0.19264 0.10634 0.04371 0.07187 0.03808 -0.05336 -0.02734 -0.02513 0.06689 0.04220 -0.04164 0.03641 -0.02390 0.07904 0.00140 0.12245 -0.01885 -0.66623 0.63033 0.25372 0.06576 1.37052 0.18585 -0.00137 0.74964 -0.59115 0.06884 -0.20232 -0.12564 -0.23912 0.01635 -0.04010 -0.36621 -0.40556 0.08039 0.21032 -0.61162 0.48774 -0.08360 -0.09903 -0.06475 -0.16606 -0.18125 0.06288 0.02889 -0.00388 -0.05686 0.03628 -0.15049 -0.10691 -0.06151 -0.00343 0.04975 -0.07352 0.11624 0.05173 0.26807 -0.02604 -0.00389 0.04710 -0.11656 0.10525 -0.15119 0.05723 -0.05640 0.31405 0.08175 0.09491 0.08138 0.16000 -0.28081 -0.09846 0.09527 0.06396 0.04866 -0.15758 -0.12016 0.16817 0.16503 0.05532 0.28023 -0.06600 0.15588 -0.00346 0.28935 -0.09028 0.01090 0.21371 0.00020 0.00218 -0.00451 -0.00616 -0.00987 -0.02197 -0.02503 0.01834 0.00011 -0.00290 -0.00777 0.03931 0.00063 -0.03861 -0.01659 -0.01475 0.00645 0.00364 -0.01571 0.00081 -0.00151 -0.00012 -0.00022 0.00656 -0.00584 0.00018 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -0.2791 0.0742 -0.4968 0.5746 -179.9743 -149.7117 -149.5294 22.9140 -6.7726 -0.4649 -20.2358 10.0268 10.2091 22.9140 -6.7726 -0.4649 -87.0624 -48.9703 32.1568 11.0208 3.4704 -89.5014 -14.6230 -17.4942 21.6362 39.0549 -12653.7768 -4688.9277 -1158.4022 379.0388 -398.5604 414.1983 -66.9739 -325.7977 -77.2594 -3155.7635 -2128.8532 -1038.2394 -64.5208 -2.0393 -60.3141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:25,17,20,14,22,19,21,18,12,24,15,13,11,23,16,7,8,9,10,26,4,3,1,2,5,6/CRV:2.3,4.3,11.3,12.3,20.3,26.1/rA:60OOOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s9s10;s7;s8;s12;s13;s3s15;s14;s16;s18;s17;s19;s20;s4s21;s22;s23;s5s6s24;s7;s8;s9;s10;s11;s11;s12;s12;s13;s1;s2;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s3;s22;s22;s23;s24;s24;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1971849 0.0907688 0.0688297 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= 310 310 311 311 311 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 19921 LenP2D= 58714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.52D-03 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= 312 312 312 312 312 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1231.56121984251 -1231.67725447295 -0.116034630444 -1232.11797017328 -0.440715700325 -1232.01055609984 0.107414073443 -1232.21124591735 -0.200689817515 -1232.22123785293 -0.009991935575 -1232.22159768621 -0.000359833288 -1232.22165537237 -0.000057686150 -1232.22166100619 -0.000005633828 -1232.22153316297 0.000127843224 -1232.22154972362 -0.000016560653 -1232.22154807473 0.000001648890 -1232.22154996365 -0.000001888915 -1232.22155002341 -0.000000059762 -1232.22155002523 -0.000000001817 -1232.22155002544 -0.000000000211 -1232.22155002549 -0.000000000058 -1232.22155003 17 1.227332240587e+03 -7.787702007135e+03 2.874187655750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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. -1.09798403e-01 2.91948038e-02 -1.95457872e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019034220 -0.004294391 -0.024197355 -0.001801144 -0.006977465 -0.027265903 0.020986110 -0.024964522 0.007513942 0.010129583 -0.015157194 0.017041001 0.013161322 -0.025698102 0.009837831 -0.020192854 0.066853649 0.010429055 0.001120372 -0.000433345 0.004764892 0.002437182 0.001005692 0.002473228 -0.000207518 0.007573535 0.017802358 -0.000111021 0.000670089 0.004833319 -0.000551834 0.004037716 0.011663329 0.004929429 0.002024891 -0.004265409 -0.019208538 -0.001355475 -0.006346616 0.016443955 -0.010854232 -0.003943251 0.019631979 0.002920116 0.008906936 0.001685413 0.004202401 0.001771833 -0.013372532 0.014756851 -0.003422006 0.000526434 0.002193834 0.008410028 0.001432824 0.001856521 0.001869532 -0.000345055 0.011689173 -0.001799831 -0.004718029 0.001519749 -0.001106074 -0.013802724 0.003963361 -0.004508976 0.002678091 0.002454718 -0.006997330 0.002346038 -0.013614989 -0.013770540 -0.000229215 0.002744192 -0.004339975 0.012561021 -0.047670783 -0.004735580 -0.000864018 -0.002640908 -0.002345910 0.000828054 0.000489676 0.010411265 0.008895883 -0.005163425 -0.000636743 0.002260864 0.003782280 0.002780652 -0.000983727 -0.000380360 -0.000037280 0.002874607 0.002726387 0.002968339 -0.001288642 0.001811044 0.002243102 0.002567914 -0.001434249 0.002099823 0.003539934 0.001294121 0.005990264 0.002538895 -0.004915848 -0.001903841 -0.005113457 -0.012277958 0.005041996 -0.002373541 0.006811327 0.005735571 -0.003287136 -0.000896305 -0.007224044 -0.005533112 0.007352048 -0.006811057 0.002302186 -0.006356754 -0.002770837 -0.001167709 -0.000975369 0.002104663 -0.002482325 -0.001163616 -0.003967528 0.001113637 0.000321794 -0.002640920 -0.000206789 0.000718080 -0.001595986 -0.002813457 -0.000474738 -0.000613125 0.001146297 -0.003043598 -0.000517413 -0.001947012 0.002055025 0.001377548 -0.002372622 -0.000264122 -0.002369557 -0.000121649 0.001411340 -0.013315505 0.000767513 -0.000975377 -0.000300653 0.001012730 -0.000575150 0.000289360 0.001138426 -0.000457203 -0.008522570 0.000145276 0.003369024 0.001925971 -0.007398929 0.008949771 0.004684369 0.005355700 -0.001770934 0.001846916 -0.001935723 0.000168128 -0.006302889 -0.005300243 0.005457655 0.003957294 -0.005338649 0.012841544 0.007441624 -0.002454247 0.004760676 0.000358662 0.066853649 0.009729400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.25093633502 -1232.25094305975 -0.000006724728 -1232.25094297727 0.000000082483 -1232.25094310250 -0.000000125235 -1232.25094310516 -0.000000002658 -1232.25094310707 -0.000000001908 -1232.25094310717 -0.000000000106 -1232.25094310719 -0.000000000015 -1232.25094311 8 1.226125456299e+03 -7.661895312321e+03 2.811960570963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807124 -18.779698 -18.763632 -18.752362 -18.751404 -18.735427 -10.033377 -9.961891 -9.948818 -9.947338 -9.937888 -9.908124 -9.907289 -9.905251 -9.901714 -9.901221 -9.900898 -9.894925 -9.891141 -9.889364 -9.889197 -9.889152 -9.888140 -9.887780 -9.886748 -9.884753 -1.011713 -0.943156 -0.931246 -0.918216 -0.915322 -0.904598 -0.766751 -0.733007 -0.729204 -0.711439 -0.704958 -0.684574 -0.670499 -0.650573 -0.631414 -0.623519 -0.591651 -0.575942 -0.555851 -0.538134 -0.524630 -0.516187 -0.513678 -0.505994 -0.498938 -0.482874 -0.470003 -0.456310 -0.445713 -0.438503 -0.430693 -0.422791 -0.422088 -0.413155 -0.408175 -0.399672 -0.392905 -0.387483 -0.386046 -0.383628 -0.376082 -0.370579 -0.366086 -0.361317 -0.351562 -0.349515 -0.341518 -0.340880 -0.331985 -0.327510 -0.322156 -0.318687 -0.317667 -0.312904 -0.306839 -0.305099 -0.303129 -0.301470 -0.299118 -0.289346 -0.287042 -0.285134 -0.279380 -0.276735 -0.272895 -0.271080 -0.266169 -0.262609 -0.234498 -0.229285 -0.221479 -0.213387 -0.209306 -0.203599 -0.196769 -0.047809 -0.031634 -0.007329 0.025537 0.038495 0.044767 0.054265 0.069511 0.076493 0.082569 0.089102 0.096415 0.100273 0.104097 0.108007 0.111497 0.113921 0.115900 0.122278 0.122973 0.124017 0.130602 0.131031 0.132226 0.138815 0.141038 0.142916 0.153114 0.154362 0.155525 0.157778 0.158809 0.163957 0.166714 0.171151 0.172355 0.175075 0.180919 0.183006 0.185318 0.186033 0.189155 0.197446 0.199884 0.205335 0.205718 0.212805 0.215304 0.217891 0.219607 0.228293 0.229064 0.234169 0.237218 0.239760 0.246098 0.251955 0.255984 0.265084 0.278248 0.278870 0.282318 0.287261 0.291724 0.301213 0.311332 0.316591 0.319805 0.323398 0.331896 0.334521 0.336237 0.341200 0.349607 0.352433 0.361170 0.366284 0.367503 0.367761 0.376240 0.380357 0.381180 0.387907 0.392260 0.401933 0.405425 0.406644 0.413033 0.414401 0.423363 0.425947 0.431998 0.439786 0.444803 0.449535 0.459292 0.468240 0.471614 0.475493 0.481241 0.485746 0.491080 0.495476 0.503804 0.508246 0.514009 0.523551 0.529630 0.537512 0.542911 0.553091 0.562910 0.567575 0.581755 0.606566 0.609913 0.618680 0.628639 0.634774 0.642392 0.648427 0.661145 0.664466 0.669605 0.681656 0.690097 0.709576 0.718136 0.727906 0.739476 0.756409 0.760360 0.791720 0.814362 0.819921 0.829521 0.833979 0.844549 0.851504 0.860752 0.865098 0.873578 0.880929 0.885294 0.896663 0.899470 0.909800 0.922404 0.930491 0.936166 0.946642 0.974102 0.977185 0.993842 0.998869 1.004124 1.009861 1.015909 1.022242 1.033383 1.045822 1.052990 1.059635 1.065160 1.067939 1.077441 1.084620 1.102556 1.107910 1.126975 1.129900 1.143965 1.154392 1.167650 1.170541 1.177668 1.193498 1.202714 1.208579 1.225009 1.237500 1.271154 1.304330 1.308759 1.324404 1.342645 1.358531 1.360113 1.370111 1.391723 1.418968 1.430402 1.471067 1.493787 1.551392 1.599444 1.663024 1.705239 1.709681 1.725457 1.756501 22.377688 22.399099 22.451249 22.479863 22.502903 22.561220 22.564962 22.580854 22.611137 22.627472 22.633612 22.650274 22.665584 22.670887 22.683794 22.686979 22.696389 22.705267 22.749286 22.762347 41.459072 41.491556 41.496284 41.515146 41.540809 41.548706 29.116157 29.118543 29.117076 29.119003 29.118582 29.118292 15.958283 15.960216 15.961313 15.959829 15.959499 15.956221 15.955136 15.955568 15.955118 15.955603 15.957407 15.958716 15.957145 15.956952 15.956269 15.956891 15.955560 15.957648 15.956546 15.957726 2.508649 2.480358 2.859094 2.517202 2.513182 2.529393 1.497175 1.411044 1.475743 1.537532 1.488978 1.506973 1.504923 1.515361 1.574065 1.527387 1.582374 1.590242 1.645237 1.520175 1.541353 1.454361 1.274746 1.480400 1.311138 1.166586 1.405575 1.282230 1.290980 1.492373 1.413719 1.144098 1.319793 1.284529 2.080326 1.162485 1.197113 1.196658 1.201394 1.232609 1.370735 1.402159 1.343408 1.328921 1.388549 1.375838 1.586837 1.221710 1.710764 1.532550 1.392744 1.463660 1.414871 1.484118 1.402437 1.321010 1.470121 1.448564 1.447115 1.264276 1.293380 1.245645 1.185695 1.561197 2.030686 2.014093 1.915207 1.879549 1.995839 2.369474 1.827425 2.202244 2.150904 1.657713 1.790436 2.241724 1.584907 1.406883 1.522857 1.531913 1.389038 1.324526 1.450577 1.538602 1.213940 1.293847 1.189323 1.149633 1.192693 1.388345 1.262662 1.267092 1.225612 1.175839 1.493293 1.270074 1.554872 1.501458 1.190223 1.535734 1.402658 1.505900 1.371612 1.243032 1.431331 1.327133 1.391800 1.383193 1.354465 1.236217 1.416445 1.439604 1.371025 1.381671 1.255742 1.223732 1.365465 1.505985 1.364933 1.402370 1.353639 1.409718 1.522908 1.502363 1.465296 1.451111 1.482963 1.543868 1.591308 1.756953 1.679157 1.678298 1.612905 1.630191 1.478102 1.410051 1.469411 1.373357 1.401033 1.556952 1.402699 1.523818 1.497749 1.429529 1.686275 1.609529 1.573727 1.552179 1.526937 1.635354 1.900236 1.818204 1.606952 1.632009 1.711450 1.992685 1.982369 1.877747 2.252369 2.147824 2.182733 2.062229 1.849620 2.065446 1.904190 2.162143 2.003260 2.088271 2.044675 2.205128 1.839173 2.455466 1.503239 2.208609 2.310012 2.137517 2.240158 2.712670 2.052424 1.938412 2.193421 2.057422 2.031579 1.940813 2.031811 1.877117 2.152039 2.071302 2.126542 2.252546 2.069255 2.625998 2.072129 2.200116 2.313115 2.392364 2.383756 2.272691 2.505273 2.288734 2.381307 2.213169 2.105862 2.268765 2.533277 2.357517 2.499807 2.529286 2.620146 2.782907 2.754729 2.776599 2.919984 2.899618 3.044773 2.916074 3.027983 2.914555 2.980310 2.993932 2.901931 2.848787 2.966168 2.947276 2.797647 2.919781 2.859480 2.783929 2.854436 2.812371 3.014581 2.870896 2.837649 2.877484 2.872407 2.854717 2.840233 2.850627 2.787380 2.795818 2.933242 2.702910 2.687740 2.869715 2.727650 2.786947 2.900941 2.753468 2.677017 2.713612 2.754035 2.754096 2.745086 2.733065 2.738402 2.705972 2.904295 2.776603 2.852699 2.846334 2.808556 2.859494 2.887994 2.993922 2.895306 2.905810 2.905251 3.050978 3.070207 3.159913 4.736702 4.708315 4.792992 4.894754 5.032333 4.974168 57.405325 57.408973 57.406070 57.411472 57.409187 57.412998 57.412759 57.408488 57.408759 57.403124 57.389218 57.398977 57.384243 57.382731 57.383760 57.377932 57.375773 57.377970 57.398416 57.396611 105.854314 105.849573 105.851945 105.849205 105.843009 105.846037 1.226125456299D+03 PT11397.300S 2017-10-24T18:40:18.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13226 0.85955 0.93884 0.90379 1.16600 1.22216 1.08201 0.43164 0.40918 0.29888 1.13230 0.85950 0.94164 0.90869 1.30620 1.03263 1.12188 0.49718 0.24861 0.40588 1.13228 0.85952 0.94218 0.90009 1.20567 1.21357 1.04562 0.43828 0.44330 0.24678 1.13229 0.85955 0.94057 0.90584 1.31545 1.15247 0.99456 0.52131 0.38543 0.24882 1.13232 0.85942 0.94884 0.88314 1.20590 1.21395 1.04451 0.45771 0.43320 0.26523 1.13244 0.85923 0.97379 0.82724 1.09038 1.09101 1.23256 0.37848 0.23102 0.39643 1.17435 0.81400 0.72480 0.58111 0.85996 0.87477 0.88227 0.01542 0.07404 0.13048 1.17429 0.81391 0.72360 0.63376 0.88320 0.85503 0.90482 0.06772 0.01929 0.12591 1.17442 0.81395 0.74011 0.58704 0.87026 0.89602 0.78721 0.12868 0.10947 0.06322 1.17448 0.81400 0.74572 0.58253 0.90477 0.83461 0.80023 0.11953 0.13037 0.06742 1.17428 0.81409 0.72593 0.62823 0.88119 0.88743 0.91185 0.12512 0.16578 0.22045 1.17426 0.81413 0.72472 0.65483 0.91182 0.88651 0.88129 0.20581 0.13119 0.13251 1.17441 0.81395 0.75677 0.46731 0.92188 0.78302 0.90156 0.03189 0.23205 0.15039 1.17442 0.81400 0.75523 0.46529 0.88716 0.85049 0.86594 0.06179 0.15407 0.15285 1.17442 0.81398 0.75729 0.47717 0.92105 0.78859 0.89726 0.05050 0.23341 0.15399 1.17443 0.81400 0.74401 0.57375 0.81530 0.81507 0.92644 0.05896 0.03634 0.22567 1.17443 0.81404 0.75654 0.47891 0.88519 0.84914 0.86436 0.07444 0.11339 0.16794 1.17430 0.81414 0.72656 0.62150 0.90259 0.86427 0.89797 0.19672 0.06001 0.16440 1.17426 0.81422 0.72229 0.61844 0.89778 0.85720 0.91638 0.14862 0.03524 0.17632 1.17425 0.81420 0.72355 0.65429 0.86741 0.89168 0.92191 0.09308 0.13689 0.22119 1.17429 0.81415 0.72651 0.61528 0.89582 0.86569 0.90551 0.16308 0.04296 0.18805 1.17429 0.81427 0.72430 0.62234 0.88537 0.89043 0.88246 0.13736 0.12084 0.14329 1.17446 0.81412 0.74702 0.52534 0.92812 0.90329 0.70903 0.17591 0.05476 0.00320 1.17419 0.81415 0.72183 0.67293 0.94447 0.91463 0.84551 0.21484 0.14976 0.06793 1.17422 0.81428 0.72754 0.68277 0.92443 0.88283 0.92314 0.21743 0.15089 0.25400 1.17466 0.81391 0.81535 0.21286 0.73326 0.83562 0.87844 0.15107 0.08273 0.10225 0.51466 0.26547 0.50678 0.24152 0.51259 0.16499 0.52068 0.23131 0.50940 0.25453 0.51316 0.27366 0.51252 0.28082 0.51105 0.28016 0.51974 0.21931 0.48514 0.17142 0.49685 0.16472 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80712 -18.77970 -18.76363 -18.75236 -18.75140 -18.73543 -10.03338 -9.96189 -9.94882 -9.94734 -9.93789 -9.90812 -9.90729 -9.90525 -9.90171 -9.90122 -9.90090 -9.89492 -9.89114 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13233 0.85950 0.94106 0.91970 1.18314 1.20260 1.05646 0.44816 0.40767 0.31743 1.13237 0.85946 0.94336 0.92819 1.28299 1.05773 1.08982 0.48720 0.29076 0.39956 1.13241 0.85941 0.94992 0.91849 1.20569 1.15057 1.06388 0.44408 0.41666 0.28792 1.13238 0.85947 0.94459 0.92514 1.28754 1.13722 1.00529 0.49435 0.37436 0.30491 1.13239 0.85934 0.95421 0.89710 1.24731 1.17334 1.01752 0.50219 0.40908 0.23440 1.13254 0.85916 0.97676 0.85261 1.03555 1.07947 1.26099 0.38164 0.25629 0.40929 1.17439 0.81400 0.72633 0.58247 0.84505 0.86572 0.89003 0.01023 0.04773 0.14024 1.17430 0.81396 0.72310 0.63987 0.87539 0.84071 0.91963 0.06424 0.02016 0.13158 1.17447 0.81399 0.73905 0.58422 0.88495 0.88154 0.76631 0.13232 0.08649 0.06614 1.17454 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0.89129 0.13685 0.10036 0.15534 1.17450 0.81412 0.74421 0.54121 0.92740 0.90051 0.69476 0.17253 0.06637 -0.00141 1.17422 0.81417 0.72522 0.66389 0.94169 0.91993 0.83275 0.20504 0.15012 0.07258 1.17426 0.81430 0.72667 0.68548 0.91214 0.88145 0.91666 0.20340 0.16202 0.24076 1.17475 0.81395 0.81531 0.24521 0.70012 0.80661 0.89468 0.18154 0.06181 0.10460 0.51621 0.25876 0.51225 0.23236 0.51932 0.20774 0.51844 0.23541 0.51065 0.23820 0.50954 0.28066 0.51145 0.27009 0.51033 0.29002 0.51559 0.23433 0.47125 0.18098 0.48683 0.16440 0.51557 0.26152 0.51501 0.24804 0.51817 0.25820 0.51502 0.25997 0.51120 0.26199 0.51284 0.31097 0.51038 0.25486 0.51325 0.29112 0.51123 0.28757 0.51237 0.25592 0.51072 0.28060 0.51268 0.29909 0.49092 0.18480 0.51193 0.26560 0.51384 0.28219 0.51674 0.29925 0.50524 0.24966 0.50326 0.18405 0.50780 0.26120 0.50854 0.27605 0.51043 0.28252 0.49106 0.17086 0.47426 0.15674 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.468030 -0.471440 -0.429022 -0.465253 -0.426893 -0.244298 -0.096192 -0.202940 -0.129472 -0.173385 -0.537196 -0.509586 -0.251251 -0.189203 -0.210307 -0.200485 -0.169650 -0.420945 -0.360929 -0.487083 -0.374148 -0.382699 -0.034191 -0.499617 -0.717139 0.201405 0.225028 0.255392 0.272938 0.246157 0.251150 0.209802 0.218453 0.199650 0.250084 0.347769 0.348772 0.222909 0.236947 0.223633 0.225001 0.226814 0.176188 0.234754 0.195632 0.201198 0.231707 0.208684 0.188229 0.324279 0.222471 0.203976 0.184009 0.245100 0.312692 0.231000 0.215409 0.207049 0.338072 0.369004 0.00000 1.22435238e-01 -2.18390828e-01 -3.77398457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3112 -0.5551 -0.9593 1.1511 -174.7968 -145.1794 -154.2694 19.4464 -11.7952 -3.9295 -16.7150 12.9024 3.8125 19.4464 -11.7952 -3.9295 -42.2468 -52.3208 30.7427 11.9857 2.8811 -101.4338 -25.3051 -19.0051 -8.3492 39.0112 -13594.1253 -4894.4891 -1049.9644 -80.8112 -367.3823 74.3477 57.0873 -268.3863 -88.5618 -3446.6884 -2370.4804 -1177.2757 -94.4543 -28.9272 -153.8996 0 -1232.2509431 5.641E-9 1.087E-5 -12.4271589,9.5926523,2.8345067,14.4579372,-8.7694782,-2.9214566 C01 [X(C20H34O6)] 0.1224352 -0.2183908 -0.3773985 @ 0.000003284 0.000024896 0.000021274 -0.000026686 -0.000020715 -0.000041926 -0.000034837 0.000018930 0.000000149 -0.000003019 -0.000004322 -0.000007959 -0.000008150 0.000011152 -0.000005244 0.000008115 -0.000016036 0.000003860 -0.000010074 0.000009307 -0.000024835 -0.000002799 -0.000009222 0.000002966 -0.000008138 -0.000005014 -0.000015721 0.000034550 0.000058793 0.000067493 0.000011130 -0.000005398 0.000006252 0.000006993 0.000001110 -0.000003979 0.000007145 -0.000000411 -0.000000733 -0.000007703 -0.000008974 -0.000001024 -0.000017061 -0.000007956 -0.000000788 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-0.000003877 0.000005326 0.000002519 0.000003108 0.000001398 0.000004724 0.000000509 0.000002391 0.000002482 -0.000002210 0.000000320 -0.000000826 -0.000005099 0.000000336 -0.000001831 -0.000003496 -0.000000849 0.000001801 0.000001587 0.000001476 -0.000001449 0.000000627 0.000005560 0.000007562 0.000002959 -0.000001138 0.000001755 0.000004178 -0.000004184 0.000003050 -0.000001890 -0.000000627 -0.000001573 -0.000001507 0.000001686 0.000004392 -0.000002201 -0.000000386 0.000009436 -0.000004207 -0.000005046 -0.000000839 0.000000303 0.000001228 0.000001535 -0.000002176 0.000006496 0.000003080 -0.000005122 0.000001336 0.000002974 -0.000000565 -0.000000105 -0.000000522 0.000000453 0.000003014 336.21039999999977 AuxInfo=1/0/N:25,17,20,14,22,19,21,18,12,24,15,13,11,23,16,7,8,9,10,26,4,3,1,2,5,6/CRV:2.3,4.3,11.3,12.3,20.3,26.1/rA:60OOOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s9s10;s7;s8;s12;s13;s3s15;s14;s16;s18;s17;s19;s20;s4s21;s22;s23;s5s6s24;s7;s8;s9;s10;s11;s11;s12;s12;s13;s1;s2;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s3;s22;s22;s23;s24;s24;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000189158 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C20H34O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:25,17,20,14,22,19,21,18,12,24,15,13,11,23,16,7,8,9,10,26,4,3,1,2,5,6/CRV:2.3,4.3,11.3,12.3,20.3,26.1/rA:60OOOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s9s10;s7;s8;s12;s13;s3s15;s14;s16;s18;s17;s19;s20;s4s21;s22;s23;s5s6s24;s7;s8;s9;s10;s11;s11;s12;s12;s13;s1;s2;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s3;s22;s22;s23;s24;s24;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15885.inp" -scrdir="/scratch/" chk=000189158-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189158 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000767 0.000121 0.074723 0.022373 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.752054e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2391.5583000350 328 760 328 101 101 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 60 60 60 1.00e+00 60 T C20H34O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:25,17,20,14,22,19,21,18,12,24,15,13,11,23,16,7,8,9,10,26,4,3,1,2,5,6/CRV:2.3,4.3,11.3,12.3,20.3,26.1/rA:60OOOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s9s10;s7;s8;s12;s13;s3s15;s14;s16;s18;s17;s19;s20;s4s21;s22;s23;s5s6s24;s7;s8;s9;s10;s11;s11;s12;s12;s13;s1;s2;s14;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s3;s22;s22;s23;s24;s24;s25;s25;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1971849 0.0907688 0.0688297 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= 25200 NPrTT= 125898 LenC2= 19921 LenP2D= 58714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.52D-03 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= 315 315 315 315 315 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1231.61969722818 -1231.68612420693 -0.066426978750 -1232.09443898101 -0.408314774079 -1231.66346662559 0.430972355425 -1232.21444891487 -0.550982289284 -1232.24770356611 -0.033254651243 -1232.25068780925 -0.002984243140 -1232.25089498884 -0.000207179583 -1232.25090796026 -0.000012971420 -1232.25085395088 0.000054009377 -1232.25086811463 -0.000014163749 -1232.25086481537 0.000003299257 -1232.25086889781 -0.000004082434 -1232.25086907171 -0.000000173905 -1232.25086908061 -0.000000008903 -1232.25086908104 -0.000000000428 -1232.25086908110 -0.000000000062 -1232.25086908120 -0.000000000096 -1232.25086908 18 1.226125754876e+03 -7.661895594988e+03 2.811960670996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345910 IEndB= 345910 NGot= 939524096 MDV= 939302739 LenX= 939302739 LenY= 939194714 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523164 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 900000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 3.03D+02 6.67D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.10D+02 3.35D+00. 180 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 1.97D-01 4.65D-02. 180 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 8.90D-05 1.00D-03. 95 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 7.68D-09 7.75D-06. 5 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 3.73D-13 5.93D-08. 1 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 5.15D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 824 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.261 -15.049 245.166 3.511 -7.027 200.702 406.265 -28.191 373.419 15.033 1.084 367.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9243.100S 2017-10-24T19:19:06.000+02:00 -18.80711 -18.77970 -18.76363 -18.75236 -18.75141 -18.73544 -10.03337 -9.96188 -9.94881 -9.94734 -9.93790 -9.90811 -9.90729 -9.90525 -9.90171 -9.90121 -9.90089 -9.89493 -9.89114 -9.88936 -9.88919 -9.88914 -9.88815 -9.88778 -9.88677 -9.88475 -1.01171 -0.94315 -0.93124 -0.91821 -0.91533 -0.90461 -0.76674 -0.73301 -0.72920 -0.71144 -0.70495 -0.68457 -0.67050 -0.65057 -0.63142 -0.62352 -0.59165 -0.57594 -0.55585 -0.53813 -0.52463 -0.51619 -0.51368 -0.50599 -0.49893 -0.48288 -0.47000 -0.45631 -0.44571 -0.43850 -0.43070 -0.42279 -0.42209 -0.41315 -0.40818 -0.39967 -0.39290 -0.38748 -0.38604 -0.38363 -0.37608 -0.37058 -0.36608 -0.36132 -0.35156 -0.34951 -0.34152 -0.34088 -0.33199 -0.32751 -0.32215 -0.31869 -0.31766 -0.31290 -0.30684 -0.30510 -0.30313 -0.30147 -0.29912 -0.28934 -0.28704 -0.28513 -0.27938 -0.27674 -0.27289 -0.27108 -0.26617 -0.26261 -0.23450 -0.22928 -0.22148 -0.21339 -0.20931 -0.20362 -0.19678 -0.04781 -0.03163 -0.00732 0.02555 0.03850 0.04477 0.05426 0.06953 0.07650 0.08257 0.08910 0.09642 0.10027 0.10410 0.10801 0.11151 0.11393 0.11590 0.12228 0.12297 0.12402 0.13061 0.13104 0.13223 0.13881 0.14104 0.14292 0.15311 0.15436 0.15553 0.15778 0.15881 0.16396 0.16672 0.17115 0.17236 0.17507 0.18092 0.18301 0.18532 0.18603 0.18916 0.19745 0.19989 0.20535 0.20573 0.21280 0.21530 0.21789 0.21961 0.22829 0.22907 0.23418 0.23722 0.23976 0.24610 0.25196 0.25599 0.26509 0.27828 0.27887 0.28232 0.28730 0.29174 0.30123 0.31133 0.31658 0.31982 0.32340 0.33190 0.33454 0.33623 0.34121 0.34957 0.35243 0.36119 0.36629 0.36752 0.36779 0.37624 0.38037 0.38120 0.38793 0.39228 0.40193 0.40543 0.40664 0.41307 0.41442 0.42337 0.42596 0.43199 0.43979 0.44480 0.44954 0.45928 0.46827 0.47163 0.47549 0.48124 0.48573 0.49107 0.49547 0.50380 0.50823 0.51401 0.52356 0.52965 0.53753 0.54291 0.55310 0.56292 0.56756 0.58177 0.60657 0.60991 0.61869 0.62866 0.63481 0.64243 0.64845 0.66117 0.66446 0.66961 0.68168 0.69010 0.70961 0.71815 0.72791 0.73950 0.75643 0.76038 0.79173 0.81436 0.81993 0.82955 0.83399 0.84455 0.85151 0.86075 0.86510 0.87358 0.88093 0.88529 0.89667 0.89947 0.90981 0.92240 0.93049 0.93616 0.94663 0.97412 0.97719 0.99385 0.99887 1.00413 1.00987 1.01591 1.02225 1.03339 1.04585 1.05299 1.05965 1.06516 1.06794 1.07744 1.08463 1.10256 1.10791 1.12698 1.12989 1.14398 1.15439 1.16765 1.17055 1.17768 1.19350 1.20272 1.20858 1.22500 1.23750 1.27114 1.30434 1.30876 1.32440 1.34265 1.35854 1.36013 1.37012 1.39174 1.41899 1.43041 1.47107 1.49382 1.55139 1.59947 1.66303 1.70524 1.70970 1.72548 1.75648 22.37769 22.39910 22.45124 22.47986 22.50290 22.56122 22.56497 22.58085 22.61114 22.62748 22.63362 22.65027 22.66558 22.67089 22.68380 22.68698 22.69639 22.70528 22.74927 22.76235 41.45908 41.49156 41.49629 41.51514 41.54081 41.54870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.467979 -0.471550 -0.429051 -0.465304 -0.426956 -0.244356 -0.096132 -0.202596 -0.129720 -0.173014 -0.537218 -0.509412 -0.251666 -0.189044 -0.210139 -0.200500 -0.170055 -0.420797 -0.360919 -0.486792 -0.374162 -0.382987 -0.033975 -0.499604 -0.717240 0.201584 0.224957 0.255341 0.272918 0.246092 0.251136 0.209783 0.218434 0.199567 0.250159 0.347771 0.348770 0.222848 0.236902 0.223636 0.225109 0.226761 0.176155 0.234740 0.195615 0.201172 0.231676 0.208665 0.188211 0.324283 0.222523 0.204034 0.183962 0.245101 0.312712 0.231023 0.215412 0.207053 0.338073 0.368990 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 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.120208 -0.122780 -0.104768 -0.127231 -0.057966 -0.244356 0.128825 0.052745 0.143199 0.073078 -0.076299 -0.091411 -0.001507 0.033803 0.026763 0.023136 0.055054 -0.017881 0.069436 -0.053944 0.022714 0.043570 0.149987 0.058209 -0.063752 0.201584 0.00000 8.48908304e-02 -2.49756452e-01 -3.67939281e-01 2.72261194e+02 -1.50493896e+01 2.45166223e+02 3.51119789e+00 -7.02655702e+00 2.00702169e+02 -6.7405 -4.5405 -0.0007 0.0003 0.0003 5.4292 6.1827 9.9218 19.1972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.8759 9.4235 19.1643 24.5160 29.7067 31.4908 38.6759 50.2489 52.0511 64.5103 69.0201 99.5220 105.4378 112.4850 126.1700 134.4285 158.6719 167.8031 186.8969 196.5786 220.5857 231.9275 235.8998 241.3470 250.7148 255.5009 267.7575 277.9222 291.6190 304.6669 322.6847 328.7721 351.5987 365.9875 394.9704 403.6412 415.6248 431.3862 453.2017 463.1823 467.5335 478.6792 502.8437 505.3925 522.7143 541.8769 582.9111 588.9120 645.9114 647.7809 681.1258 740.4012 746.9072 754.1907 791.3201 800.4873 817.8920 819.0392 833.9780 834.2256 858.3754 868.2160 888.4812 900.5505 912.0186 926.3789 930.3750 943.6959 957.3558 971.6038 976.5285 980.5249 999.2253 1003.1105 1016.7002 1021.0692 1023.2198 1033.2457 1052.0844 1055.9369 1066.6686 1074.5209 1083.0271 1087.0909 1094.8360 1100.6297 1101.2089 1122.1205 1136.5882 1141.0028 1148.1247 1160.8407 1173.1044 1182.9375 1191.1425 1209.6270 1213.8517 1219.5338 1228.8904 1243.1341 1248.6833 1252.2941 1258.2625 1262.0668 1273.1438 1280.1493 1288.5590 1288.6212 1293.5960 1298.1333 1299.2641 1303.3944 1307.1536 1315.3936 1323.6825 1328.6550 1331.4037 1342.2404 1344.9019 1349.7968 1353.6879 1363.4901 1373.4110 1378.9565 1382.4589 1385.6629 1419.8889 1442.3907 1444.6641 1445.0187 1450.7140 1456.4421 1463.9210 1468.0534 1468.6092 1472.1895 1480.7866 1665.0810 1678.4172 1685.6015 2925.5991 2946.5642 2950.2841 2954.6672 2968.8556 2969.7138 2972.2328 2975.6136 2985.3415 2993.6028 2998.5179 3014.3465 3019.0330 3020.0711 3027.1473 3034.6082 3037.1257 3043.3845 3051.5435 3055.3818 3057.4861 3058.5103 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