Gaussian 09 GINC-KIMIK2156 CBGUSER 000005691 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 404.2412999999997 0 1 AuxInfo=1/0/N:30,19,24,31,16,18,12,28,26,29,25,10,15,17,21,14,20,11,22,23,27,9,13,8,4,5,7,6,3,1,2/CRV:8.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:55OOOO1O1OO1O1CCC3CCC3CCC3CCC3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s9;s11;s10s11;s1s11s12;s10;s4s9;s16s17;s9;s13;s2s13;s5s14;s3s20s22;s13;s20;s6s21;s2s7s25;s3s25;s1s8;s29;s6;s10;s12;s12;s15;s16;s16;s18;s18;s19;s19;s19;s21;s24;s24;s24;s26;s26;s28;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2381.inp" -scrdir="/scratch/" chk=000005691.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005691 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 16 16 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 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 18 19 19 19 20 20 21 21 22 24 24 24 25 25 26 26 28 29 30 30 30 31 31 31 15 29 21 27 23 28 17 22 26 31 27 29 10 12 17 19 14 16 32 13 14 15 15 33 34 20 21 24 22 35 18 36 37 18 38 39 40 41 42 23 25 26 43 23 44 45 46 27 28 47 48 49 30 50 51 52 53 54 55 1.4235 1.3664 1.4897 1.3828 1.359 1.3758 1.2253 1.2257 1.4131 1.4242 1.2244 1.2237 1.5507 1.5217 1.5261 1.534 1.5274 1.5454 1.0984 1.5694 1.3693 1.5262 1.5309 1.0951 1.1001 1.4824 1.5759 1.5501 1.5338 1.0979 1.5217 1.0934 1.0977 1.5018 1.0936 1.092 1.0954 1.0962 1.0954 1.3571 1.3981 1.5323 1.0957 1.4228 1.0963 1.0958 1.0973 1.4372 1.377 1.0945 1.0955 1.0803 1.4987 1.0929 1.0929 1.0936 1.0931 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A111 A112 15 21 23 26 10 10 10 12 12 17 9 9 9 14 14 16 13 13 14 9 9 9 15 15 33 11 11 11 20 20 21 10 10 11 1 1 1 11 11 12 10 10 10 18 18 36 4 4 9 16 16 16 17 17 38 9 9 9 40 40 41 13 13 23 2 2 2 13 13 26 5 5 14 3 3 20 13 13 13 44 44 45 20 20 27 6 6 6 21 21 47 2 2 7 3 3 25 1 1 8 29 29 29 50 50 51 6 6 6 53 53 54 1 2 3 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 29 27 28 31 12 17 19 17 19 19 14 16 32 16 32 32 14 15 15 15 33 34 33 34 34 20 21 24 21 24 24 11 22 22 11 12 35 12 35 35 18 36 37 36 37 37 9 18 18 17 38 39 38 39 39 40 41 42 41 42 42 23 25 25 13 26 43 26 43 43 14 23 23 20 22 22 44 45 46 45 46 46 27 28 28 21 47 48 47 48 48 7 25 25 25 49 49 8 30 30 50 51 52 51 52 52 53 54 55 54 55 55 115.7034 122.6419 105.7427 111.8424 112.3117 102.6995 111.7441 111.2907 110.5543 107.9232 115.726 102.808 109.6625 112.2792 106.7911 109.4914 123.4809 117.2956 118.8485 112.6423 108.117 109.6465 112.0043 109.038 105.1088 109.0197 119.5494 107.3019 103.3251 108.7101 108.5519 124.501 114.0246 121.4735 111.9709 106.2484 107.8221 113.1389 107.2069 110.3637 105.8762 114.7308 109.3548 110.5632 109.5354 106.7388 124.4859 123.2722 112.2363 101.6958 111.7303 111.8065 109.1366 111.2861 110.8407 111.9085 111.0666 111.0347 106.8803 107.8954 107.8534 126.5385 125.4902 107.1606 111.6883 107.4901 103.0785 115.2799 109.8831 108.6752 122.045 123.6661 114.239 110.6425 124.7997 124.3057 112.1358 111.312 111.42 107.2013 106.7779 107.7336 121.7241 105.7804 132.412 108.2238 109.6738 108.3408 111.0975 111.0853 108.3753 122.5398 113.6992 123.7603 110.0689 115.2571 134.5155 126.157 109.7955 124.0476 109.7539 109.7853 109.408 110.5945 108.6471 108.6224 108.2845 110.4381 110.4692 108.6756 108.6702 110.2416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 29 29 29 15 15 27 27 27 21 21 28 28 23 23 31 31 31 26 26 26 12 12 12 17 17 17 19 19 19 10 10 10 17 17 17 19 19 19 10 10 12 12 19 19 10 10 10 12 12 12 17 17 17 9 9 16 16 32 32 9 9 9 14 14 14 32 32 32 14 14 14 15 15 15 13 13 15 15 13 13 13 14 14 14 9 9 9 33 33 33 34 34 34 11 11 21 21 24 24 11 11 11 20 20 20 24 24 24 11 11 11 20 20 20 21 21 21 10 10 11 11 10 10 10 36 36 36 37 37 37 4 4 4 9 9 9 13 13 25 25 13 13 23 23 2 2 2 13 13 13 43 43 43 5 5 14 14 20 20 28 28 20 20 27 27 1 1 1 8 8 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 29 29 29 29 29 29 15 15 15 29 29 21 21 21 27 27 23 23 28 28 26 26 26 31 31 31 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 22 22 22 22 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 26 23 23 23 23 27 27 27 27 28 28 28 28 30 30 30 30 30 30 11 12 35 8 30 13 26 43 7 25 20 22 25 49 21 47 48 53 54 55 14 16 32 14 16 32 14 16 32 15 33 34 15 33 34 15 33 34 4 18 4 18 4 18 40 41 42 40 41 42 40 41 42 11 22 11 22 11 22 18 36 37 18 36 37 18 36 37 20 21 24 20 21 24 10 22 10 22 1 12 35 1 12 35 1 11 35 1 11 35 1 11 35 23 25 23 25 23 25 2 26 43 2 26 43 2 26 43 44 45 46 44 45 46 44 45 46 5 23 5 23 17 38 39 17 38 39 17 38 39 16 38 39 16 38 39 3 22 3 22 27 28 27 28 6 47 48 6 47 48 6 47 48 3 20 3 20 2 7 2 7 3 49 3 49 50 51 52 50 51 52 179.9982 56.0154 -62.3064 29.9926 -150.0223 46.3692 -81.0162 164.2837 167.2704 -13.0269 -3.9307 170.498 -1.1582 -177.2545 -179.9987 -58.6547 59.4591 179.9212 61.0381 -61.1842 25.0182 147.7776 -95.8247 -94.6385 28.1208 144.5185 149.9254 -87.3152 29.0825 -51.7332 -176.0394 69.881 62.7832 -61.5231 -175.6026 -177.2921 58.4016 -55.6779 170.7956 -8.3626 50.4317 -128.7265 -71.0397 109.8021 57.6638 177.0246 -62.9669 -176.4579 -57.0971 62.9114 -54.5306 64.8302 -175.1613 1.4387 -178.2066 -116.1639 64.1907 123.8181 -55.8272 -39.3083 -161.5194 78.6208 85.7354 -36.4758 -156.3356 -155.8282 81.9606 -37.8992 11.5006 129.9026 -106.0649 -175.6237 -57.2217 66.8108 171.7535 -8.6263 -1.0179 178.6023 40.9207 160.9547 -77.1417 -145.8617 -25.8278 96.0758 175.9144 52.6613 -67.4557 -61.9473 174.7996 54.6826 53.9556 -69.2976 170.5854 -8.7977 159.5472 -136.9483 31.3966 107.8741 -83.7811 -171.0104 -47.9501 75.2363 -49.7279 73.3323 -163.4812 65.5629 -171.3769 -48.1905 172.1994 -67.7084 52.5735 54.4321 174.5244 -65.1938 -57.3041 62.7881 -176.93 3.6676 -178.8157 -175.9897 1.527 33.2631 -83.0252 152.0871 158.0997 41.8113 -83.0764 -84.5453 159.1663 34.2786 165.593 -76.2404 46.3985 -15.2369 102.9297 -134.4314 177.488 3.0262 7.401 -167.0608 -0.9119 -177.9736 169.3074 -7.7543 -55.2088 -175.6688 63.6076 179.5287 59.0687 -61.6549 55.704 -64.756 174.5205 5.2539 178.9396 -172.217 1.4687 -11.2266 168.4719 164.9424 -15.359 5.5332 -179.4203 -171.0812 3.9653 61.4586 -60.3024 -179.4163 -118.556 119.6831 0.5692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 27495 NPrTT= 141438 LenC2= 23724 LenP2D= 73057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 2.33D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00246 0.00313 0.00377 0.00413 0.00576 0.00629 0.00837 0.00896 0.00980 0.01077 0.01354 0.01386 0.01426 0.01490 0.01605 0.01713 0.01831 0.01907 0.02008 0.02085 0.02300 0.02388 0.02433 0.02733 0.03056 0.03411 0.03793 0.04067 0.04210 0.04291 0.04503 0.04757 0.04827 0.04912 0.05058 0.05121 0.05371 0.05454 0.05474 0.05535 0.05588 0.05617 0.05660 0.05857 0.05972 0.06297 0.06581 0.06871 0.07137 0.07327 0.07429 0.07496 0.07778 0.07885 0.08162 0.08556 0.08630 0.08975 0.09304 0.09945 0.10065 0.10598 0.10719 0.11184 0.11801 0.13323 0.14998 0.15561 0.15754 0.15863 0.15943 0.15984 0.15995 0.16001 0.16007 0.16015 0.16020 0.16051 0.16086 0.16148 0.16387 0.17220 0.17662 0.18997 0.20415 0.20939 0.22158 0.22346 0.23722 0.23948 0.24526 0.24670 0.24807 0.24881 0.24976 0.25005 0.25046 0.25218 0.25550 0.26423 0.26623 0.26955 0.27279 0.27802 0.28070 0.28475 0.28736 0.29094 0.29198 0.29826 0.29993 0.30307 0.31183 0.31348 0.32275 0.33369 0.33647 0.33865 0.33898 0.33976 0.34048 0.34100 0.34106 0.34117 0.34160 0.34190 0.34216 0.34232 0.34275 0.34322 0.34331 0.34402 0.34424 0.34448 0.34472 0.34541 0.34565 0.34732 0.35001 0.35963 0.38050 0.39680 0.40038 0.40625 0.41549 0.42985 0.43532 0.46122 0.46604 0.47793 0.49321 0.50353 0.51938 0.52670 0.88138 0.92553 0.93262 0.93710 RFO step: Lambda=-1.67079601D-07. 1 2 3 0.00100079 0.00000121 0.00000000 0.00000095 0.00000016 0.00000016 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 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 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 2.83071 2.67232 2.86651 2.68324 2.68157 2.64516 2.36924 2.40201 2.76438 2.76583 2.35311 2.36183 2.93958 2.90823 2.94163 2.93936 2.89280 2.98065 2.08866 2.93086 2.62338 2.88439 2.90132 2.08796 2.09069 2.82002 2.98391 2.97839 2.87117 2.09746 2.91699 2.07727 2.08855 2.89005 2.09695 2.08520 2.08808 2.08687 2.08889 2.59934 2.71015 2.89670 2.07140 2.74682 2.08376 2.08636 2.08450 2.78482 2.63227 2.09762 2.10085 2.05243 2.85110 2.08897 2.08732 2.07813 2.08019 2.09873 2.09713 2.04880 2.13265 1.85279 1.96028 1.97588 1.82701 1.93805 1.92715 1.91706 1.87439 2.00474 1.81239 1.93948 1.94231 1.87292 1.88985 2.12791 2.06372 2.07911 1.94784 1.90883 1.91748 1.89928 1.89765 1.89182 1.91178 2.09127 1.85569 1.81024 1.91524 1.87603 2.17211 1.95209 2.15885 1.90524 1.84386 1.86212 1.97717 1.94285 1.92625 1.83702 1.95903 1.89673 1.98306 1.92382 1.86356 2.16220 2.20583 1.91514 1.82696 1.94526 2.00761 1.88109 1.94034 1.86026 1.94965 1.92651 1.91951 1.88568 1.88387 1.89721 2.20939 2.18580 1.88599 1.91952 1.91667 1.76299 2.00678 1.94180 1.90048 2.12820 2.18098 1.97273 1.90734 2.21295 2.15287 1.92178 1.92616 1.92748 1.88495 1.90091 1.90179 2.10645 1.85638 2.31768 1.86148 1.92038 1.92835 1.91473 1.93786 1.90094 2.08938 1.97431 2.21903 1.92173 2.02918 2.33216 2.14080 1.91820 2.22416 1.90840 1.92459 1.91618 1.87705 1.90059 1.93633 1.85357 1.94767 1.93941 1.91170 1.90746 1.90319 -2.25850 1.89305 -0.15718 0.12435 -3.02487 0.88152 -1.34363 2.93455 2.89661 -0.27568 -0.01419 2.97866 -0.00609 -3.13402 2.98623 -1.22131 0.87834 -3.14035 1.06057 -1.06775 0.44499 2.56998 -1.68511 -1.65486 0.47013 2.49822 2.61092 -1.54728 0.48081 -0.91967 -3.02216 1.18658 1.12220 -0.98029 -3.05473 -3.09701 1.08368 -0.99076 2.98061 -0.16751 0.84859 -2.29954 -1.24132 1.89374 0.90238 3.00082 -1.18907 3.10139 -1.08335 1.00994 -1.08546 1.01298 3.10627 0.04255 -3.08181 -2.01023 1.14860 2.20830 -0.91606 -0.61346 -2.77893 1.44714 1.55261 -0.61287 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-0.00004 -0.00001 0.00004 0.00000 -0.00007 0.00005 0.00006 -0.00008 0.00002 0.00000 -0.00001 -0.00013 -0.00002 -0.00004 -0.00010 -0.00007 0.00001 0.00008 -0.00013 0.00008 0.00002 0.00022 0.00000 0.00001 -0.00019 0.00007 -0.00013 0.00008 -0.00011 -0.00003 0.00012 0.00002 0.00001 -0.00005 -0.00015 0.00004 0.00003 -0.00009 -0.00003 0.00006 0.00011 -0.00006 0.00002 0.00000 -0.00002 -0.00024 0.00051 -0.00006 0.00015 -0.00014 -0.00019 -0.00003 -0.00006 -0.00004 0.00000 0.00008 0.00004 -0.00008 0.00005 0.00002 -0.00006 -0.00006 0.00011 0.00006 0.00000 -0.00005 -0.00015 -0.00010 -0.00001 0.00016 0.00004 0.00008 -0.00008 0.00007 0.00000 0.00000 0.00004 0.00024 -0.00001 -0.00006 -0.00017 -0.00001 0.00001 0.00001 -0.00002 0.00005 0.00000 0.00013 -0.00012 -0.00001 0.00000 0.00005 -0.00006 -0.00005 0.00002 0.00004 -0.00009 0.00001 0.00013 0.00016 -0.00009 -0.00012 -0.00002 0.00001 -0.00001 0.00003 -0.00004 0.00002 -0.00022 0.00013 0.00009 0.00003 -0.00015 0.00006 -0.00025 0.00007 0.00023 0.00004 -0.00005 -0.00003 0.00007 0.00002 -0.00005 -0.00247 -0.00281 -0.00281 -0.00041 -0.00073 0.00034 0.00032 0.00039 0.00022 -0.00064 -0.00057 -0.00027 0.00039 0.00039 0.00129 0.00143 0.00138 0.00014 0.00006 0.00018 -0.00027 -0.00038 -0.00053 -0.00008 -0.00020 -0.00034 -0.00015 -0.00027 -0.00041 0.00055 0.00051 0.00044 0.00043 0.00040 0.00033 0.00043 0.00039 0.00032 0.00091 0.00036 0.00105 0.00051 0.00102 0.00047 -0.00025 -0.00022 -0.00020 -0.00022 -0.00019 -0.00017 -0.00032 -0.00029 -0.00026 -0.00005 -0.00057 -0.00006 -0.00058 0.00016 -0.00035 -0.00006 -0.00001 0.00000 0.00009 0.00014 0.00015 -0.00002 0.00003 0.00004 -0.00005 -0.00001 -0.00018 -0.00043 -0.00038 -0.00055 -0.00021 0.00036 0.00017 0.00075 -0.00018 0.00039 0.00013 -0.00053 0.00004 -0.00022 -0.00019 -0.00031 -0.00008 -0.00012 -0.00024 -0.00001 -0.00018 -0.00030 -0.00007 -0.00017 -0.00033 -0.00012 -0.00029 -0.00013 -0.00029 0.00013 0.00018 -0.00012 0.00016 0.00021 -0.00009 0.00028 0.00033 0.00003 0.00058 0.00060 0.00044 0.00051 0.00052 0.00036 0.00042 0.00043 0.00027 0.00002 0.00009 -0.00049 -0.00042 0.00027 0.00026 0.00029 0.00018 0.00017 0.00020 0.00029 0.00028 0.00031 -0.00097 -0.00105 -0.00107 -0.00041 -0.00048 -0.00050 0.00039 0.00011 0.00053 0.00024 -0.00003 -0.00014 -0.00017 -0.00028 -0.00037 -0.00041 -0.00031 -0.00039 -0.00044 -0.00034 -0.00016 -0.00020 -0.00010 -0.00009 0.00024 -0.00016 0.00017 0.00050 -0.00043 0.00064 -0.00029 -0.00007 -0.00008 -0.00020 -0.00021 0.00019 0.00057 0.00033 -0.00015 0.00022 -0.00001 2.83051 2.67232 2.86635 2.68326 2.68169 2.64513 2.36922 2.40203 2.76434 2.76582 2.35312 2.36185 2.93951 2.90828 2.94166 2.93936 2.89268 2.98078 2.08863 2.93064 2.62333 2.88412 2.90160 2.08798 2.09068 2.82009 2.98379 2.97842 2.87113 2.09747 2.91691 2.07730 2.08855 2.89006 2.09698 2.08520 2.08809 2.08684 2.08887 2.59932 2.71011 2.89681 2.07141 2.74685 2.08372 2.08636 2.08452 2.78482 2.63224 2.09761 2.10089 2.05243 2.85103 2.08902 2.08738 2.07804 2.08020 2.09873 2.09712 2.04867 2.13264 1.85275 1.96018 1.97581 1.82702 1.93813 1.92702 1.91714 1.87441 2.00495 1.81239 1.93950 1.94211 1.87298 1.88972 2.12799 2.06361 2.07908 1.94796 1.90885 1.91750 1.89924 1.89750 1.89186 1.91181 2.09119 1.85567 1.81031 1.91534 1.87596 2.17213 1.95209 2.15884 1.90500 1.84437 1.86206 1.97732 1.94271 1.92606 1.83699 1.95898 1.89669 1.98307 1.92390 1.86361 2.16212 2.20588 1.91516 1.82690 1.94519 2.00771 1.88115 1.94034 1.86021 1.94950 1.92640 1.91951 1.88584 1.88390 1.89729 2.20931 2.18587 1.88599 1.91951 1.91671 1.76323 2.00677 1.94174 1.90030 2.12819 2.18098 1.97274 1.90732 2.21301 2.15287 1.92191 1.92604 1.92747 1.88495 1.90097 1.90173 2.10640 1.85640 2.31772 1.86138 1.92039 1.92848 1.91489 1.93777 1.90082 2.08935 1.97432 2.21902 1.92176 2.02914 2.33218 2.14058 1.91832 2.22425 1.90843 1.92444 1.91625 1.87680 1.90065 1.93656 1.85362 1.94762 1.93939 1.91177 1.90748 1.90314 -2.26098 1.89024 -0.15999 0.12394 -3.02560 0.88186 -1.34331 2.93493 2.89683 -0.27631 -0.01476 2.97838 -0.00571 -3.13363 2.98752 -1.21987 0.87972 -3.14021 1.06064 -1.06758 0.44472 2.56960 -1.68564 -1.65495 0.46993 2.49787 2.61077 -1.54754 0.48040 -0.91912 -3.02165 1.18703 1.12263 -0.97990 -3.05441 -3.09658 1.08408 -0.99043 2.98152 -0.16715 0.84964 -2.29903 -1.24030 1.89421 0.90213 3.00060 -1.18927 3.10117 -1.08355 1.00977 -1.08578 1.01269 3.10601 0.04249 -3.08238 -2.01029 1.14802 2.20847 -0.91641 -0.61352 -2.77894 1.44714 1.55270 -0.61273 -2.66984 -2.67616 1.44159 -0.61551 0.27369 2.36060 -1.79478 -3.03873 -0.95183 1.17599 2.92352 -0.23673 -0.04578 3.07716 0.81751 2.86727 -1.23324 -2.49001 -0.44025 1.74243 3.00305 0.91819 -1.27344 -1.17198 3.02634 0.83471 0.88526 -1.19960 2.89196 -0.21538 2.84976 -2.46743 0.59772 1.81567 -1.40237 -3.07241 -0.89830 1.27198 -0.93504 1.23907 -2.87384 1.09298 -3.01609 -0.84582 3.12400 -1.07986 1.02389 1.05787 3.13719 -1.04225 -0.89980 1.17952 -2.99991 0.12868 -3.06461 -2.99634 0.09355 0.50636 -1.52236 2.64092 2.65646 0.62775 -1.49216 -1.53587 2.71860 0.59870 2.92161 -1.28900 0.74368 -0.21268 1.85990 -2.39061 3.10488 0.10556 0.02894 -2.97038 -0.03610 -3.10879 3.04094 -0.03175 -1.33925 2.86457 0.76261 2.76835 0.68899 -1.41298 0.57644 -1.50293 2.67829 0.09207 3.06574 -2.99598 -0.02231 -0.17302 2.93420 2.87842 -0.29754 0.02288 -3.13564 -3.03793 0.08673 1.31721 -0.74280 -2.88172 -1.83281 2.39036 0.25144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.008485 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.573161e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 3 4 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 18 19 19 19 20 20 21 21 22 24 24 24 25 25 26 26 28 29 30 30 30 31 31 31 15 29 21 27 23 28 17 22 26 31 27 29 10 12 17 19 14 16 32 13 14 15 15 33 34 20 21 24 22 35 18 36 37 18 38 39 40 41 42 23 25 26 43 23 44 45 46 27 28 47 48 49 30 50 51 52 53 54 55 1.4979 1.4141 1.5169 1.4199 1.419 1.3998 1.2537 1.2711 1.4628 1.4636 1.2452 1.2498 1.5556 1.539 1.5566 1.5554 1.5308 1.5773 1.1053 1.5509 1.3882 1.5264 1.5353 1.1049 1.1063 1.4923 1.579 1.5761 1.5194 1.1099 1.5436 1.0992 1.1052 1.5293 1.1097 1.1034 1.105 1.1043 1.1054 1.3755 1.4341 1.5329 1.0961 1.4536 1.1027 1.1041 1.1031 1.4737 1.3929 1.11 1.1117 1.0861 1.5087 1.1054 1.1046 1.0997 1.1008 1.1106 1.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A111 A112 15 21 23 26 10 10 10 12 12 17 9 9 9 14 14 16 13 13 14 9 9 9 15 15 33 11 11 11 20 20 21 10 10 11 1 1 1 11 11 12 10 10 10 18 18 36 4 4 9 16 16 16 17 17 38 9 9 9 40 40 41 13 13 23 2 2 2 13 13 26 5 5 14 3 3 20 13 13 13 44 44 45 20 20 27 6 6 6 21 21 47 2 2 7 3 3 25 1 1 8 29 29 29 50 50 51 6 6 6 53 53 54 1 2 3 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 29 27 28 31 12 17 19 17 19 19 14 16 32 16 32 32 14 15 15 15 33 34 33 34 34 20 21 24 21 24 24 11 22 22 11 12 35 12 35 35 18 36 37 36 37 37 9 18 18 17 38 39 38 39 39 40 41 42 41 42 42 23 25 25 13 26 43 26 43 43 14 23 23 20 22 22 44 45 46 45 46 46 27 28 28 21 47 48 47 48 48 7 25 25 25 49 49 8 30 30 50 51 52 51 52 52 53 54 55 54 55 55 117.3876 122.192 106.1572 112.316 113.2097 104.6802 111.0421 110.4174 109.8395 107.3949 114.863 103.8421 111.1242 111.2859 107.3103 108.2804 121.92 118.2425 119.1243 111.6032 109.3679 109.8636 108.8208 108.7274 108.3931 109.537 119.8212 106.3234 103.7194 109.7351 107.4885 124.4525 111.8465 123.6932 109.1623 105.6453 106.6918 113.2837 111.3172 110.366 105.2534 112.2444 108.6748 113.6212 110.227 106.7743 123.8848 126.3846 109.7294 104.6771 111.455 115.0274 107.7786 111.1735 106.5849 111.7065 110.3808 109.98 108.0418 107.9377 108.7022 126.5889 125.2369 108.0592 109.9801 109.8169 101.0119 114.9798 111.2569 108.8892 121.9368 124.9608 113.0293 109.2826 126.7929 123.3501 110.1098 110.3607 110.4366 107.9995 108.9142 108.9648 120.6906 106.3627 132.7932 106.6547 110.0295 110.4862 109.7062 111.0309 108.9156 119.7125 113.1194 127.141 110.1072 116.2637 133.6229 122.6589 109.9045 127.4349 109.343 110.2706 109.7893 107.5471 108.8955 110.9435 106.202 111.5933 111.1203 109.5326 109.2892 109.0448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 29 29 29 15 15 27 27 27 21 21 28 28 23 23 31 31 31 26 26 26 12 12 12 17 17 17 19 19 19 10 10 10 17 17 17 19 19 19 10 10 12 12 19 19 10 10 10 12 12 12 17 17 17 9 9 16 16 32 32 9 9 9 14 14 14 32 32 32 14 14 14 15 15 15 13 13 15 15 13 13 13 14 14 14 9 9 9 33 33 33 34 34 34 11 11 21 21 24 24 11 11 11 20 20 20 24 24 24 11 11 11 20 20 20 21 21 21 10 10 11 11 10 10 10 36 36 36 37 37 37 4 4 4 9 9 9 13 13 25 25 13 13 23 23 2 2 2 13 13 13 43 43 43 5 5 14 14 20 20 28 28 20 20 27 27 1 1 1 8 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 29 29 29 29 29 15 15 15 29 29 21 21 21 27 27 23 23 28 28 26 26 26 31 31 31 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 22 22 22 22 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 26 23 23 23 23 27 27 27 27 28 28 28 28 30 30 30 30 30 11 12 35 8 30 13 26 43 7 25 20 22 25 49 21 47 48 53 54 55 14 16 32 14 16 32 14 16 32 15 33 34 15 33 34 15 33 34 4 18 4 18 4 18 40 41 42 40 41 42 40 41 42 11 22 11 22 11 22 18 36 37 18 36 37 18 36 37 20 21 24 20 21 24 10 22 10 22 1 12 35 1 12 35 1 11 35 1 11 35 1 11 35 23 25 23 25 23 25 2 26 43 2 26 43 2 26 43 44 45 46 44 45 46 44 45 46 5 23 5 23 17 38 39 17 38 39 17 38 39 16 38 39 16 38 39 3 22 3 22 27 28 27 28 6 47 48 6 47 48 6 47 48 3 20 3 20 2 7 2 7 3 49 3 49 50 51 52 50 51 -129.4027 108.4639 -9.006 7.1245 -173.3125 50.5073 -76.9844 168.137 165.9637 -15.7951 -0.813 170.6645 -0.3492 -179.5663 171.0983 -69.9758 50.325 -179.929 60.7664 -61.1778 25.4961 147.249 -96.55 -94.8167 26.9362 143.1372 149.5946 -88.6525 27.5485 -52.6929 -173.1571 67.9863 64.2974 -56.1667 -175.0233 -177.4454 62.0904 -56.7662 170.7766 -9.5979 48.6207 -131.7537 -71.1222 108.5033 51.7026 171.9346 -68.1287 177.6966 -62.0715 57.8652 -62.1925 58.0394 177.9761 2.4378 -176.5749 -115.1775 65.8098 126.5264 -52.4863 -35.1484 -159.2211 82.915 88.9578 -35.1149 -152.9788 -153.3318 82.5955 -35.2684 15.6843 135.2526 -102.823 -174.0819 -54.5136 67.4108 167.5174 -13.584 -2.633 176.2656 46.8499 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 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 1 -1.8970 -0.1624 3.8910 4.3318 -216.2053 -185.4065 -174.6348 -2.6907 -1.7706 -20.1189 -24.1231 6.6757 17.4474 -2.6907 -1.7706 -20.1189 -56.0757 -61.0212 -3.5440 19.7221 125.2222 126.1303 31.5059 -9.2792 -0.8077 9.4866 -9554.4657 -4928.8488 -1464.7081 50.7412 40.8050 39.8311 -178.7123 16.8199 -4.4630 -2116.9012 -1678.9338 -1073.7952 -113.1666 5.9905 -59.3228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.2412999999997 AuxInfo=1/0/N:30,19,24,31,16,18,12,28,26,29,25,10,15,17,21,14,20,11,22,23,27,9,13,8,4,5,7,6,3,1,2/CRV:8.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:55OOOO1O1OO1O1CCC3CCC3CCC3CCC3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s9;s11;s10s11;s1s11s12;s10;s4s9;s16s17;s9;s13;s2s13;s5s14;s3s20s22;s13;s20;s6s21;s2s7s25;s3s25;s1s8;s29;s6;s10;s12;s12;s15;s16;s16;s18;s18;s19;s19;s19;s21;s24;s24;s24;s26;s26;s28;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2014344 0.1355815 0.0985776 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= 350 350 350 350 350 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 27495 NPrTT= 141438 LenC2= 23702 LenP2D= 72883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 2.42D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 350 350 350 350 350 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1490.09189047223 -1489.36413067695 0.727759795283 -1488.57270371381 0.791426963134 -1490.45944709257 -1.886743378759 -1490.66135699439 -0.201909901819 -1490.68344647469 -0.022089480298 -1490.69820334460 -0.014756869907 -1490.69987060204 -0.001667257447 -1490.70018969821 -0.000319096163 -1490.70036605136 -0.000176353150 -1490.70040607430 -0.000040022941 -1490.70042703814 -0.000020963840 -1490.70086782021 -0.000440782067 -1490.70086803175 -0.000000211548 -1490.70086887935 -0.000000847595 -1490.70086921280 -0.000000333451 -1490.70086930492 -0.000000092115 -1490.70086930940 -0.000000004486 -1490.70086931044 -0.000000001042 -1490.70086931056 -0.000000000120 -1490.70086931056 0.000000000000 -1490.70086931 21 1.485906022843e+03 -1.024330917552e+04 3.886272021561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2088313747. IVT= 409596 IEndB= 409596 NGot= 2818572288 MDV= 753392502 LenX= 753392502 LenY= 753263897 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 64261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.46317674e-01 -6.38866667e-02 1.53083613e+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 8 8 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 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 0.032525513 -0.002607956 0.010405293 -0.001449954 -0.014405083 -0.012194832 0.015813295 0.025151518 0.010750262 -0.028590860 -0.033017380 -0.018712962 -0.022825616 0.051459479 0.033524667 0.012526016 -0.022238827 -0.019481394 0.036831742 -0.007949127 -0.009513938 -0.028785190 0.007407980 -0.024106383 0.011869449 0.005091362 0.003083287 0.006272378 0.000074399 0.008011753 0.011759507 -0.020194266 -0.001111921 -0.006386623 0.004543166 0.006982033 -0.005562863 0.002635425 0.007442873 0.005164575 0.008396834 -0.000420743 -0.015328158 0.030694808 -0.007306196 0.006352120 0.019188847 -0.002873789 0.008715247 0.007175968 -0.003832710 -0.001686913 0.005843109 0.013059754 -0.004325792 -0.000158996 0.003267197 -0.018746479 -0.016683493 0.006482193 -0.009714972 -0.008101344 0.006608424 -0.009350533 -0.041975099 -0.021709807 -0.025918444 -0.005034681 -0.011615130 -0.003053887 -0.000242200 -0.008339758 0.005582726 0.010585253 -0.007124837 -0.005125300 0.013526658 -0.005371136 -0.007652819 0.004847156 0.002959144 0.025018084 0.008419532 0.007678669 0.014030042 -0.036661299 0.012330487 -0.002019524 -0.008223005 -0.003378868 0.004805430 -0.006676592 0.006429990 0.001218052 0.003578125 0.004638425 -0.002348212 -0.002384253 -0.007588685 0.005638897 0.002212951 0.005067385 -0.007848495 -0.000294891 -0.007725069 0.005230800 0.003251114 0.005114275 -0.002666760 0.001829247 0.003834284 0.003351761 0.000644961 -0.008135960 -0.003605523 0.000599575 -0.008750000 -0.002564869 0.005788597 0.001017979 -0.002880061 -0.004400730 -0.002743932 0.003485589 -0.000516438 0.005622165 0.000572224 -0.002223008 -0.001090160 0.005761782 -0.001501793 0.000332853 -0.002879494 -0.005311991 -0.000555375 -0.002691163 0.004153710 0.000688919 -0.012680243 0.001736747 0.000349093 0.001588879 0.013768081 0.004672843 0.004734812 -0.000193678 -0.001069893 0.004366786 0.001214261 0.006638457 0.008612209 -0.001094713 0.003074724 -0.002353477 -0.003551726 -0.001350344 0.003338325 -0.004057489 -0.001610947 -0.009407181 -0.001511681 0.008656061 0.003283165 0.007392876 0.008991277 0.051459479 0.012356786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1490.74614375843 -1490.74617185325 -0.000028094825 -1490.74617168863 0.000000164622 -1490.74617201711 -0.000000328479 -1490.74617210209 -0.000000084979 -1490.74617212108 -0.000000018998 -1490.74617212300 -0.000000001915 -1490.74617212311 -0.000000000109 -1490.74617212308 0.000000000029 -1490.74617212310 -0.000000000021 -1490.74617212 10 1.483869462254e+03 -1.019413411455e+04 3.863201719949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2088313747. IVT= 409596 IEndB= 409596 NGot= 2818572288 MDV= 753392502 LenX= 753392502 LenY= 753263897 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 64261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.872860 -18.821955 -18.812927 -18.783139 -18.780562 -18.774048 -18.771067 -18.769430 -10.050456 -10.047912 -10.013501 -10.006735 -9.998101 -9.992479 -9.991644 -9.987628 -9.978195 -9.967530 -9.965313 -9.959229 -9.957818 -9.951573 -9.951285 -9.938998 -9.930810 -9.920757 -9.919445 -9.917292 -9.914002 -9.913810 -9.907929 -1.061195 -1.023645 -1.011626 -0.967510 -0.963839 -0.955414 -0.949436 -0.943260 -0.831873 -0.805363 -0.772598 -0.747112 -0.744694 -0.722389 -0.706298 -0.701854 -0.678455 -0.646256 -0.639664 -0.633074 -0.616525 -0.613702 -0.602143 -0.585380 -0.580501 -0.567017 -0.531459 -0.524176 -0.511113 -0.500680 -0.481791 -0.478026 -0.469114 -0.463021 -0.456272 -0.446963 -0.445682 -0.441401 -0.439860 -0.432120 -0.425246 -0.423138 -0.416568 -0.411509 -0.406640 -0.403233 -0.399029 -0.393088 -0.391000 -0.387299 -0.385544 -0.382458 -0.378903 -0.375720 -0.369588 -0.366936 -0.364389 -0.359399 -0.355811 -0.347470 -0.346962 -0.343990 -0.341936 -0.337992 -0.334333 -0.323913 -0.317090 -0.311566 -0.307945 -0.301591 -0.298662 -0.289841 -0.281880 -0.276579 -0.267039 -0.254043 -0.251320 -0.243001 -0.240826 -0.223525 -0.222855 -0.210460 -0.129013 -0.102180 -0.081579 -0.068123 -0.061581 0.008633 0.021149 0.025994 0.028652 0.033801 0.038187 0.054970 0.069012 0.074541 0.078624 0.081645 0.084790 0.087898 0.088793 0.095544 0.102699 0.105343 0.109807 0.112405 0.117107 0.120761 0.122480 0.124723 0.126784 0.133784 0.137994 0.141085 0.142628 0.147376 0.150765 0.153583 0.157041 0.157418 0.160787 0.164746 0.167465 0.170879 0.172302 0.177926 0.182966 0.186599 0.189257 0.192291 0.196397 0.200140 0.201947 0.207464 0.213643 0.215907 0.219538 0.226956 0.232478 0.237115 0.239551 0.244557 0.247444 0.252903 0.256253 0.258137 0.264078 0.270248 0.274726 0.275412 0.278382 0.285237 0.293687 0.297047 0.302006 0.305778 0.306734 0.313956 0.315729 0.322142 0.330270 0.338248 0.342834 0.344944 0.350438 0.353635 0.368172 0.368642 0.372412 0.376509 0.383241 0.385659 0.390336 0.400096 0.402662 0.408001 0.411617 0.415816 0.422285 0.428377 0.439779 0.442076 0.451214 0.452311 0.456322 0.463440 0.469770 0.474493 0.481637 0.483404 0.489405 0.492551 0.501663 0.507826 0.514123 0.519310 0.529843 0.537065 0.541451 0.547237 0.551244 0.558902 0.561899 0.587768 0.591264 0.597288 0.601885 0.609104 0.631104 0.637442 0.649830 0.670555 0.681706 0.694176 0.705153 0.716890 0.727325 0.737311 0.748969 0.755998 0.772343 0.773913 0.786854 0.800464 0.804894 0.816349 0.823789 0.826063 0.834199 0.843909 0.853208 0.856314 0.867230 0.871647 0.881268 0.888479 0.904267 0.909972 0.912731 0.922882 0.931248 0.935613 0.947265 0.952332 0.966355 0.986286 0.998805 1.006760 1.022312 1.029802 1.035482 1.044862 1.052467 1.053581 1.066865 1.067900 1.074699 1.077192 1.097592 1.106305 1.108721 1.113181 1.132667 1.143323 1.150176 1.157152 1.161881 1.172212 1.178979 1.202426 1.209240 1.215062 1.223104 1.226746 1.252316 1.262662 1.271056 1.282269 1.290246 1.296989 1.328383 1.359914 1.363597 1.387641 1.429193 1.444303 1.478637 1.532530 1.656659 1.694912 1.710737 1.726683 1.746138 1.768082 1.772624 1.835009 22.295378 22.378086 22.445071 22.462571 22.486879 22.508611 22.532725 22.536691 22.566005 22.572627 22.601826 22.611318 22.615700 22.620032 22.632650 22.654182 22.668194 22.678400 22.685260 22.722468 22.745410 22.765208 22.802837 41.480626 41.503616 41.512150 41.518808 41.528559 41.557681 41.563080 41.563597 29.115607 29.115231 29.115637 29.118149 29.116819 29.116720 29.116396 29.116723 15.956088 15.957453 15.954154 15.955076 15.954987 15.957932 15.950876 15.957147 15.956800 15.957726 15.953717 15.950500 15.948520 15.953719 15.958575 15.956951 15.956615 15.955118 15.955256 15.955437 15.954195 15.957161 15.955927 2.479038 2.474581 2.485865 2.645794 2.613282 2.511650 2.787397 2.698335 1.595924 1.511503 1.686434 1.628968 1.659615 1.629664 1.531631 1.565038 1.528881 1.513723 1.708451 1.625330 1.714652 1.626175 1.532496 1.607915 1.510179 1.654152 1.454500 1.628360 1.489032 1.639155 1.408914 1.575733 1.381760 1.402898 1.441382 1.506040 1.208901 1.656210 1.543663 1.310518 1.578308 1.399584 1.753599 1.495716 1.341184 1.587410 1.461942 1.630015 1.542963 1.302671 1.916833 1.506559 1.490800 1.541878 1.407979 1.354613 1.653144 1.345424 1.396703 1.726370 1.532222 1.377497 1.532461 1.691449 1.785988 1.458350 1.803016 1.897529 1.785065 1.640289 1.630157 1.995969 1.887945 2.221727 2.294238 1.962508 1.728003 2.088498 2.305824 2.261214 2.308402 2.237730 1.927498 2.051020 1.989979 1.986309 2.046934 2.344197 2.003528 2.221227 2.099587 1.996323 1.963238 1.356143 1.356753 1.439060 1.275761 1.908774 1.767067 1.399993 1.373246 1.343791 1.428057 1.469201 1.458189 1.441090 1.371530 1.280486 1.531879 1.383546 1.469785 1.323215 1.589212 1.380264 1.518517 1.441958 1.334619 1.644661 1.309439 1.378639 1.384000 1.187908 1.590754 1.496724 1.468889 1.660739 1.504804 1.522898 1.772841 1.715949 1.778223 1.631562 1.730935 1.559543 1.587363 1.567593 1.657283 1.901579 1.499356 1.599090 1.628202 1.773391 1.867493 1.629779 1.612054 1.753619 1.803000 1.705328 1.711744 1.475692 2.031859 1.803451 1.557302 1.588315 1.855357 1.916425 1.646905 2.062504 2.107905 1.879378 1.852187 2.188470 1.865202 1.960827 2.220600 1.905410 2.037405 2.228745 2.006198 2.060947 2.005648 1.868707 2.044661 2.467848 2.100209 2.182934 2.469928 1.988319 1.884203 2.285489 2.146652 1.990246 2.120254 2.075347 2.227459 2.079888 2.138267 2.426442 2.058415 2.529400 2.093691 2.045052 2.784635 2.504397 2.299703 2.502268 2.095809 2.651757 2.430744 2.004510 2.030755 2.055127 2.101696 2.141475 2.177664 2.764634 2.153706 2.172947 2.365508 2.510977 2.250629 2.451207 2.447614 2.459250 2.370590 2.457678 2.529754 2.453007 2.463119 2.568428 2.458679 2.524009 2.549571 2.471040 2.490218 2.564108 2.524193 2.635496 2.747944 2.887913 2.759619 2.600836 2.764893 2.644263 2.674991 2.770652 2.691541 2.741331 2.684637 2.792503 2.844644 2.710578 2.939766 3.007417 2.896771 2.850193 2.804525 2.820316 2.827619 2.721724 2.748973 2.951871 2.763871 2.780087 2.809621 2.871206 2.706171 2.818017 2.842491 2.801592 2.828869 2.750452 2.789481 2.810407 2.836976 2.934997 2.918412 2.851176 2.827685 2.812350 3.002354 2.974481 3.029228 2.915830 2.936812 2.921572 2.923400 2.796565 3.107084 3.250058 3.242086 3.347692 3.180888 3.388981 2.955735 3.319007 3.341601 3.401053 5.165717 4.989722 5.264627 5.148891 5.197386 5.392411 5.343528 5.073969 57.413059 57.404446 57.415439 57.411273 57.391484 57.395504 57.411930 57.407315 57.406587 57.399327 57.397376 57.394957 57.398229 57.396764 57.397865 57.399734 57.379846 57.390550 57.396289 57.401668 57.412279 57.405898 57.400623 105.843152 105.847885 105.843599 105.845395 105.844327 105.838903 105.840486 105.839741 1.483869462254D+03 PT26232.700S 2017-04-14T02:05:09.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 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 1.13225 0.85937 0.93786 0.89973 1.18865 0.99060 1.29572 0.37414 0.13078 0.46117 1.13236 0.85929 0.94879 0.89287 1.03453 1.16254 1.23436 0.20798 0.29807 0.42643 1.13234 0.85924 0.96097 0.87425 1.01274 1.22475 1.20950 0.12834 0.33596 0.40811 1.13248 0.85915 0.97695 0.84143 1.00430 1.20303 1.18409 0.28038 0.32852 0.34076 1.13246 0.85918 0.97350 0.85272 1.30419 1.09561 0.99640 0.39914 0.24549 0.30847 1.13228 0.85946 0.93948 0.89676 1.25406 1.13978 1.05940 0.39123 0.30385 0.25408 1.13250 0.85916 0.97546 0.85990 1.06257 1.30567 1.01999 0.19865 0.43853 0.35301 1.13250 0.85915 0.97714 0.85043 1.05765 1.29281 1.04154 0.25688 0.41532 0.30897 1.17426 0.81383 0.71954 0.52926 0.86890 0.87551 0.87716 -0.02548 -0.05672 -0.02941 1.17426 0.81393 0.71515 0.66972 0.84747 0.87120 0.92893 -0.00093 0.02964 0.20721 1.17443 0.81349 0.74348 0.52720 0.86381 0.90245 0.78385 -0.10599 -0.06653 0.07572 1.17420 0.81402 0.71821 0.69533 0.89982 0.90645 0.89585 0.18583 0.17270 0.15838 1.17427 0.81371 0.71290 0.66633 0.86019 0.87242 0.87817 -0.01800 -0.01489 -0.03256 1.17441 0.81364 0.74082 0.58664 0.89274 0.89082 0.78878 -0.06334 -0.01839 0.18149 1.17430 0.81386 0.73543 0.60915 0.88035 0.74630 0.97350 0.05402 0.00349 0.15485 1.17423 0.81413 0.72297 0.63340 0.91669 0.90193 0.86444 0.21710 0.16059 0.10865 1.17464 0.81363 0.79576 0.35914 0.73772 0.87636 0.85363 0.13547 0.07506 0.10499 1.17418 0.81415 0.72714 0.60843 0.93204 0.88225 0.90546 0.27189 0.11549 0.12149 1.17420 0.81419 0.72493 0.71856 0.89980 0.94019 0.88868 0.18568 0.24616 0.18982 1.17422 0.81352 0.75244 0.37434 0.92829 0.91524 0.81836 -0.09036 -0.00657 0.14748 1.17449 0.81382 0.74455 0.64013 0.69826 0.93492 0.89841 -0.00236 0.13381 0.08826 1.17443 0.81362 0.78384 0.32816 0.92010 0.86377 0.76491 0.14090 0.12022 0.14883 1.17418 0.81366 0.76204 0.34866 0.87472 0.86770 0.89442 0.01798 0.10916 0.17431 1.17421 0.81414 0.72288 0.73709 0.94690 0.94356 0.83263 0.24143 0.24204 0.11726 1.17414 0.81377 0.74939 0.39543 0.92743 0.91453 0.86284 -0.05071 -0.02401 0.21795 1.17431 0.81409 0.74367 0.62177 0.90568 0.82033 0.90724 0.16363 0.08045 0.10140 1.17444 0.81383 0.79843 0.16828 0.88321 0.85375 0.77721 0.06199 0.16123 0.15786 1.17442 0.81391 0.77210 0.55040 0.84800 0.88131 0.82184 0.11930 0.12206 0.17598 1.17456 0.81386 0.81137 0.21127 0.80856 0.85499 0.80517 0.09027 0.06080 0.10211 1.17413 0.81428 0.72885 0.70700 0.94979 0.90035 0.91490 0.21146 0.16898 0.19412 1.17429 0.81429 0.75058 0.64751 0.96713 0.96291 0.73598 0.18692 0.20448 0.06496 0.51633 0.21384 0.51197 0.20648 0.51355 0.25909 0.51582 0.19425 0.51693 0.20650 0.51847 0.24798 0.51202 0.23210 0.51247 0.21582 0.51489 0.25384 0.51128 0.23962 0.51367 0.25844 0.51414 0.20378 0.51160 0.22796 0.51470 0.22543 0.51168 0.25233 0.51926 0.25297 0.52206 0.26612 0.50938 0.19392 0.50839 0.25325 0.50615 0.23654 0.50791 0.23909 0.51669 0.23848 0.52008 0.28436 0.51924 0.27442 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 O O 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 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 -0.270264 -0.197218 -0.146207 -0.151082 -0.167155 -0.230377 -0.205428 -0.192388 0.253139 -0.256583 0.288088 -0.620777 0.087448 0.012388 -0.145254 -0.514143 0.073595 -0.552519 -0.782221 0.173026 -0.124290 -0.058774 -0.036822 -0.772125 0.019241 -0.332582 0.149780 -0.279310 0.267031 -0.763860 -0.509055 0.269833 0.281542 0.227367 0.289932 0.276574 0.233548 0.255881 0.271711 0.231266 0.249097 0.227894 0.282080 0.260438 0.259865 0.235991 0.227771 0.211815 0.296693 0.238362 0.257307 0.252997 0.244829 0.195564 0.206338 0.00000 -18.77405 -18.77107 -18.76943 -10.05046 -10.04791 -10.01350 -10.00673 -9.99810 -9.99248 -9.99164 -9.98763 -9.97820 -9.96753 -9.96531 -9.95923 -9.95782 -9.95157 -9.95129 -9.93900 -9.93081 -9.92076 -9.91945 -9.91729 -9.91400 -9.91381 -9.90793 -1.06119 -1.02365 -1.01163 -0.96751 -0.96384 -0.95541 -0.94944 -0.94326 -0.83187 -0.80536 -0.77260 -0.74711 -0.74469 -0.72239 -0.70630 -0.70185 -0.67845 -0.64626 -0.63966 -0.63307 -0.61653 -0.61370 -0.60214 -0.58538 -0.58050 -0.56702 -0.53146 -0.52418 -0.51111 -0.50068 -0.48179 -0.47803 -0.46911 -0.46302 -0.45627 -0.44696 -0.44568 -0.44140 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22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 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 1.13242 0.85923 0.94633 0.93151 1.22276 0.99070 1.19617 0.44310 0.19233 0.38051 1.13244 0.85922 0.95336 0.90323 1.03574 1.15227 1.21110 0.23021 0.31863 0.42230 1.13244 0.85918 0.96435 0.89386 0.98951 1.21039 1.20428 0.15590 0.35028 0.41810 1.13254 0.85911 0.97922 0.85573 1.00183 1.14981 1.21593 0.29292 0.31751 0.37441 1.13255 0.85910 0.97721 0.87199 1.29664 1.07677 0.98644 0.40657 0.26097 0.32455 1.13239 0.85939 0.94396 0.91838 1.31874 1.02875 1.06232 0.44667 0.27844 0.28757 1.13255 0.85910 0.97945 0.86583 1.04561 1.30290 1.01823 0.21344 0.44014 0.34801 1.13254 0.85913 0.97751 0.86100 1.03382 1.28735 1.05231 0.34173 0.43198 0.25114 1.17432 0.81387 0.71830 0.55041 0.86037 0.86769 0.86449 -0.01220 -0.06558 -0.02861 1.17430 0.81394 0.71390 0.68980 0.84326 0.86588 0.92011 0.00705 0.03725 0.19847 1.17445 0.81352 0.74508 0.53190 0.86897 0.90561 0.76706 -0.07080 -0.13037 0.06635 1.17426 0.81406 0.72205 0.68037 0.88804 0.89157 0.89779 0.16992 0.14612 0.18186 1.17430 0.81370 0.71215 0.67751 0.86225 0.86704 0.87292 0.01334 -0.02584 -0.00512 1.17442 0.81368 0.74138 0.57577 0.89189 0.89084 0.78319 -0.05823 -0.03397 0.19575 1.17439 0.81381 0.73392 0.65425 0.86459 0.72979 0.96761 0.07532 0.02006 0.17271 1.17430 0.81416 0.72344 0.64434 0.91379 0.88865 0.85271 0.21871 0.14148 0.11395 1.17473 0.81367 0.79619 0.37867 0.72128 0.84933 0.85345 0.13803 0.07942 0.10437 1.17424 0.81417 0.72438 0.64249 0.92116 0.86642 0.90047 0.24317 0.11845 0.13025 1.17425 0.81422 0.72393 0.72917 0.89214 0.93420 0.88027 0.18991 0.24143 0.18703 1.17429 0.81359 0.75125 0.41262 0.91298 0.91321 0.80286 -0.10007 -0.07871 0.18924 1.17453 0.81374 0.74446 0.66209 0.70653 0.93843 0.87102 0.01754 0.13902 0.06610 1.17450 0.81369 0.78050 0.37523 0.90134 0.85849 0.75075 0.12882 0.11525 0.15629 1.17432 0.81369 0.75751 0.43351 0.84000 0.85194 0.88383 -0.00770 0.07558 0.20925 1.17425 0.81414 0.72180 0.75015 0.94569 0.94293 0.81395 0.22882 0.23346 0.11658 1.17422 0.81382 0.74437 0.45063 0.90542 0.90117 0.85542 -0.05907 -0.03128 0.21677 1.17439 0.81412 0.74205 0.64340 0.95925 0.73957 0.89767 0.18574 0.03732 0.09832 1.17455 0.81384 0.79612 0.23332 0.85474 0.84092 0.76795 0.06142 0.17086 0.16170 1.17448 0.81394 0.77287 0.56081 0.85649 0.86715 0.80113 0.11503 0.11062 0.18219 1.17471 0.81391 0.81439 0.24089 0.75369 0.85078 0.81217 0.12070 0.04737 0.07582 1.17414 0.81429 0.72419 0.73789 0.93780 0.87668 0.93967 0.20936 0.15874 0.20984 1.17436 0.81432 0.74861 0.66432 0.93403 0.95922 0.73798 0.17623 0.21635 0.07542 0.51213 0.21210 0.50883 0.24290 0.51026 0.25660 0.50417 0.19914 0.51396 0.21794 0.51477 0.25451 0.50453 0.25089 0.50721 0.22618 0.51113 0.26138 0.50844 0.24647 0.50969 0.26515 0.51598 0.20101 0.50842 0.23099 0.50997 0.22001 0.50937 0.26079 0.51181 0.25198 0.51255 0.27830 0.50584 0.19725 0.50138 0.25249 0.49710 0.20877 0.50474 0.24686 0.51338 0.24854 0.51238 0.28324 0.51194 0.27330 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 O O 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 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 -0.295069 -0.218510 -0.178286 -0.179008 -0.192795 -0.276599 -0.205253 -0.228508 0.256937 -0.263954 0.328247 -0.566042 0.037752 0.025279 -0.206457 -0.485512 0.090869 -0.535198 -0.766542 0.208741 -0.133469 -0.054875 -0.031932 -0.741745 0.028507 -0.291822 0.124580 -0.254685 0.295570 -0.782604 -0.500847 0.275771 0.248263 0.233141 0.296693 0.268105 0.230727 0.244583 0.266618 0.227483 0.245089 0.225161 0.283008 0.260595 0.270021 0.229846 0.236204 0.209148 0.296905 0.246132 0.294125 0.248397 0.238085 0.204378 0.214753 0.00000 -5.02794826e-01 -4.96213677e-02 1.72682551e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2780 -0.1261 4.3892 4.5732 -205.5169 -185.7412 -178.9441 -2.5776 2.5687 -21.7777 -15.4495 4.3262 11.1233 -2.5776 2.5687 -21.7777 -19.4328 -84.2950 10.2406 15.7947 114.1804 120.9063 27.1952 2.3346 -0.1342 -0.7777 -9019.7803 -5109.7485 -1603.7864 365.9849 183.4283 287.9767 -243.6319 97.1954 -96.2068 -2036.9956 -1658.6446 -1157.7782 -138.4526 44.9863 1.6220 0 -1490.7461721 3.799E-9 2.618E-5 -11.4863198,3.2164135,8.2699063,-1.9163519,1.9097879,-16.1912128 C01 [X(C23H24O8)] -0.5027948 -0.0496214 1.7268255 @ 0.000044362 0.000056718 -0.000069931 -0.000029200 -0.000006910 -0.000012306 0.000044753 0.000042943 -0.000042151 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AuxInfo=1/0/N:30,19,24,31,16,18,12,28,26,29,25,10,15,17,21,14,20,11,22,23,27,9,13,8,4,5,7,6,3,1,2/CRV:8.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:55OOOO1O1OO1O1CCC3CCC3CCC3CCC3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s9;s11;s10s11;s1s11s12;s10;s4s9;s16s17;s9;s13;s2s13;s5s14;s3s20s22;s13;s20;s6s21;s2s7s25;s3s25;s1s8;s29;s6;s10;s12;s12;s15;s16;s16;s18;s18;s19;s19;s19;s21;s24;s24;s24;s26;s26;s28;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000005691 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H24O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 404.2412999999997 0 1 AuxInfo=1/0/N:30,19,24,31,16,18,12,28,26,29,25,10,15,17,21,14,20,11,22,23,27,9,13,8,4,5,7,6,3,1,2/CRV:8.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:55OOOO1O1OO1O1CCC3CCC3CCC3CCC3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s9;s11;s10s11;s1s11s12;s10;s4s9;s16s17;s9;s13;s2s13;s5s14;s3s20s22;s13;s20;s6s21;s2s7s25;s3s25;s1s8;s29;s6;s10;s12;s12;s15;s16;s16;s18;s18;s19;s19;s19;s21;s24;s24;s24;s26;s26;s28;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4780.inp" -scrdir="/scratch/" chk=000005691-Freq.chk nprocshared=12 mem=21GB #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 000005691 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 16 16 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 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000442 0.000106 0.026038 0.008750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.230488e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3356.3167090719 358 840 358 113 113 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 55 55 55 1.00e+00 60 F C23H24O8 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 0 404.2412999999997 AuxInfo=1/0/N:30,19,24,31,16,18,12,28,26,29,25,10,15,17,21,14,20,11,22,23,27,9,13,8,4,5,7,6,3,1,2/CRV:8.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1,26.1,27.1/rA:55OOOO1O1OO1O1CCC3CCC3CCC3CCC3CC3C3CC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s9;s11;s10s11;s1s11s12;s10;s4s9;s16s17;s9;s13;s2s13;s5s14;s3s20s22;s13;s20;s6s21;s2s7s25;s3s25;s1s8;s29;s6;s10;s12;s12;s15;s16;s16;s18;s18;s19;s19;s19;s21;s24;s24;s24;s26;s26;s28;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2014344 0.1355815 0.0985776 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= 27495 NPrTT= 141438 LenC2= 23702 LenP2D= 72883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 2.42D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 350 350 350 350 350 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1490.15594892932 -1489.29586628632 0.860082643000 -1490.12491569636 -0.829049410042 -1488.80123739889 1.323678297475 -1490.73064358554 -1.929406186653 -1490.73415261633 -0.003509030794 -1490.74485066026 -0.010698043924 -1490.74599740466 -0.001146744402 -1490.74618820926 -0.000190804602 -1490.74620348449 -0.000015275228 -1490.74629181757 -0.000088333082 -1490.74628381082 0.000008006752 -1490.74629382005 -0.000010009237 -1490.74629363494 0.000000185117 -1490.74629390657 -0.000000271637 -1490.74629394790 -0.000000041324 -1490.74629394981 -0.000000001915 -1490.74629395011 -0.000000000298 -1490.74629395016 -0.000000000047 -1490.74629395009 0.000000000072 -1490.74629395 20 1.483868918588e+03 -1.019413284556e+04 3.863200923953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2088314339. IVT= 410188 IEndB= 410188 NGot= 2818572288 MDV= 753391910 LenX= 753391910 LenY= 753263305 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 64261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 2818571376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2087920377. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 64261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.77D-14 1.00D-09 XBig12= 5.82D+02 1.27D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.77D-14 1.00D-09 XBig12= 2.88D+02 2.87D+00. 165 vectors produced by pass 2 Test12= 2.77D-14 1.00D-09 XBig12= 1.11D+00 8.07D-02. 165 vectors produced by pass 3 Test12= 2.77D-14 1.00D-09 XBig12= 1.03D-03 2.39D-03. 120 vectors produced by pass 4 Test12= 2.77D-14 1.00D-09 XBig12= 1.82D-07 3.11D-05. 16 vectors produced by pass 5 Test12= 2.77D-14 1.00D-09 XBig12= 1.70D-11 2.46D-07. 3 vectors produced by pass 6 Test12= 2.77D-14 1.00D-09 XBig12= 5.64D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 799 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.310 -3.986 290.046 14.399 -14.410 202.350 539.259 -34.595 583.270 54.246 -101.156 397.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10959S 2017-04-14T02:20:44.000+02:00 -18.87286 -18.82198 -18.81293 -18.78315 -18.78058 -18.77405 -18.77105 -18.76946 -10.05046 -10.04793 -10.01352 -10.00674 -9.99808 -9.99249 -9.99165 -9.98764 -9.97820 -9.96753 -9.96533 -9.95924 -9.95783 -9.95160 -9.95129 -9.93899 -9.93081 -9.92076 -9.91945 -9.91728 -9.91401 -9.91381 -9.90791 -1.06120 -1.02366 -1.01163 -0.96749 -0.96386 -0.95542 -0.94945 -0.94326 -0.83188 -0.80536 -0.77260 -0.74712 -0.74470 -0.72239 -0.70630 -0.70186 -0.67846 -0.64626 -0.63967 -0.63308 -0.61653 -0.61370 -0.60215 -0.58538 -0.58050 -0.56702 -0.53146 -0.52418 -0.51112 -0.50069 -0.48180 -0.47803 -0.46911 -0.46303 -0.45628 -0.44697 -0.44568 -0.44140 -0.43986 -0.43212 -0.42525 -0.42314 -0.41656 -0.41151 -0.40664 -0.40324 -0.39903 -0.39309 -0.39100 -0.38730 -0.38555 -0.38246 -0.37891 -0.37572 -0.36959 -0.36694 -0.36439 -0.35940 -0.35581 -0.34747 -0.34696 -0.34399 -0.34194 -0.33799 -0.33434 -0.32391 -0.31710 -0.31157 -0.30794 -0.30159 -0.29866 -0.28985 -0.28189 -0.27659 -0.26704 -0.25405 -0.25133 -0.24301 -0.24083 -0.22354 -0.22287 -0.21045 -0.12903 -0.10218 -0.08156 -0.06813 -0.06159 0.00862 0.02114 0.02598 0.02864 0.03377 0.03817 0.05497 0.06902 0.07454 0.07862 0.08164 0.08477 0.08790 0.08879 0.09556 0.10270 0.10534 0.10981 0.11240 0.11709 0.12075 0.12248 0.12472 0.12677 0.13378 0.13799 0.14109 0.14262 0.14736 0.15076 0.15357 0.15703 0.15742 0.16078 0.16474 0.16746 0.17087 0.17228 0.17791 0.18296 0.18660 0.18924 0.19230 0.19639 0.20014 0.20194 0.20747 0.21365 0.21590 0.21953 0.22695 0.23247 0.23711 0.23954 0.24455 0.24743 0.25287 0.25625 0.25812 0.26408 0.27024 0.27472 0.27539 0.27837 0.28523 0.29367 0.29704 0.30198 0.30577 0.30668 0.31394 0.31571 0.32213 0.33026 0.33823 0.34281 0.34493 0.35043 0.35363 0.36817 0.36864 0.37239 0.37651 0.38323 0.38564 0.39033 0.40010 0.40267 0.40801 0.41161 0.41577 0.42226 0.42839 0.43980 0.44205 0.45119 0.45230 0.45632 0.46341 0.46975 0.47449 0.48161 0.48340 0.48937 0.49254 0.50166 0.50782 0.51410 0.51930 0.52980 0.53706 0.54143 0.54723 0.55124 0.55886 0.56190 0.58775 0.59123 0.59727 0.60188 0.60912 0.63110 0.63741 0.64982 0.67055 0.68171 0.69415 0.70514 0.71688 0.72730 0.73731 0.74895 0.75600 0.77232 0.77392 0.78685 0.80047 0.80488 0.81634 0.82381 0.82606 0.83420 0.84389 0.85320 0.85631 0.86723 0.87164 0.88126 0.88849 0.90428 0.90997 0.91271 0.92289 0.93125 0.93560 0.94725 0.95233 0.96635 0.98628 0.99879 1.00674 1.02230 1.02979 1.03547 1.04485 1.05246 1.05358 1.06685 1.06787 1.07469 1.07718 1.09756 1.10628 1.10871 1.11318 1.13265 1.14333 1.15017 1.15715 1.16189 1.17220 1.17898 1.20241 1.20925 1.21506 1.22308 1.22674 1.25231 1.26268 1.27104 1.28226 1.29023 1.29701 1.32839 1.35990 1.36361 1.38765 1.42920 1.44428 1.47862 1.53252 1.65664 1.69487 1.71074 1.72666 1.74614 1.76807 1.77263 1.83502 22.29537 22.37807 22.44508 22.46256 22.48688 22.50861 22.53272 22.53669 22.56600 22.57263 22.60183 22.61132 22.61570 22.62003 22.63265 22.65419 22.66820 22.67840 22.68525 22.72247 22.74540 22.76519 22.80282 41.48062 41.50361 41.51213 41.51880 41.52855 41.55767 41.56309 41.56358 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 O O 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 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 -0.295014 -0.218512 -0.178290 -0.179070 -0.192742 -0.276565 -0.205234 -0.228433 0.257189 -0.264228 0.328543 -0.565932 0.037634 0.025524 -0.206520 -0.485566 0.091005 -0.535186 -0.766672 0.208479 -0.133598 -0.055007 -0.031749 -0.741885 0.028301 -0.291907 0.124703 -0.254605 0.295347 -0.782664 -0.500960 0.275827 0.248272 0.233109 0.296663 0.268121 0.230748 0.244579 0.266604 0.227497 0.245104 0.225162 0.283093 0.260605 0.270032 0.229853 0.236248 0.209135 0.296885 0.246171 0.294167 0.248422 0.238140 0.204399 0.214776 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O 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 C C C -0.295014 -0.218512 -0.178290 -0.179070 -0.192742 -0.276565 -0.205234 -0.228433 0.257189 0.011599 0.328543 -0.084551 0.037634 0.025524 0.090143 0.013303 0.091005 -0.024003 -0.068908 0.208479 0.149495 -0.055007 -0.031749 0.018605 0.028301 0.153476 0.124703 0.042279 0.295347 0.006096 0.156355 0.00000 5.06305724e-01 1.69548776e-01 1.71789461e+00 3.09310329e+02 -3.98569613e+00 2.90045681e+02 1.43989952e+01 -1.44097109e+01 2.02349999e+02 -4.8009 -0.0008 -0.0008 0.0002 2.7923 7.0213 22.0032 30.8740 38.5843 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9086 30.8722 38.5589 47.9464 58.5297 62.8367 76.4886 86.0334 92.2223 99.7317 117.5077 141.1459 153.1412 156.5024 167.3710 180.1191 201.0552 210.7619 212.8669 224.0982 228.7078 232.4152 247.9476 253.0030 262.8274 269.7196 274.9888 293.4668 303.3650 314.2378 320.0421 332.6813 352.4118 386.9977 396.0278 430.6893 453.3809 456.7551 492.6882 499.2273 513.6720 533.2513 542.9889 555.4751 566.9878 579.1358 593.1532 611.8168 616.1402 633.0889 645.5882 661.7404 677.5865 700.7981 721.1131 736.6424 755.8965 779.0815 807.0562 821.1835 826.6220 837.7428 852.0111 868.1844 894.8930 911.2799 921.7289 932.0969 942.9633 957.1776 963.5787 969.7028 976.3745 998.4355 1004.0390 1011.8646 1021.5362 1031.8567 1042.5241 1053.5552 1056.9070 1062.0738 1070.0431 1081.7754 1097.4515 1105.0470 1118.9767 1121.1570 1141.5837 1150.4956 1156.8200 1160.7723 1173.7034 1181.4634 1193.8342 1207.8698 1217.8167 1229.1848 1239.8525 1256.0911 1261.4586 1273.0882 1285.8044 1288.9026 1306.8805 1315.3804 1319.1458 1323.5592 1340.5802 1345.6427 1380.7014 1388.3520 1390.9965 1397.0210 1429.5457 1437.6784 1447.8327 1455.8368 1457.2674 1457.7732 1461.6346 1465.1192 1470.7246 1473.8124 1476.6160 1478.1351 1486.8695 1493.0523 1516.6898 1551.3930 1562.0225 1641.2688 1650.6000 1655.9393 1677.6684 2933.3061 2942.7632 2974.2440 2980.5822 2980.9357 2990.9808 2994.3788 2996.1863 3003.5363 3013.6374 3014.4099 3028.0489 3068.9558 3070.5938 3077.6132 3078.0004 3087.6303 3096.9440 3106.2478 3111.1281 3113.8365 3135.9064 3142.7304 3266.2491 6.2608 11.3329 4.5868 3.5913 4.9837 6.8553 5.6969 3.4235 6.2464 2.9877 4.2513 2.7914 3.0523 1.1664 4.2311 4.1318 3.3661 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