Gaussian 09 GINC-KIMIK2026 CBGUSER 000026410 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 342.24299999999977 0 1 AuxInfo=1/0/N:13,18,11,12,16,17,8,9,14,15,27,25,26,19,7,10,23,22,24,21,20,4,6,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:58O1O1ONNNCCCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5;s8;s9;s11s12;s10;s10;s14;s15;s16s17;s4;s1s5;s2s6s19;s20;s6;s3s22;s22;s23s24;s23s25;s7;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s5;s19;s19;s6;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12421.inp" -scrdir="/scratch/" chk=000026410.chk nprocshared=4 mem=7GB #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 000026410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 22 22 23 23 24 25 25 26 27 20 21 24 58 7 19 50 10 20 51 21 23 54 8 9 28 11 30 31 12 32 33 14 15 29 13 34 35 13 36 37 38 39 16 40 41 17 42 43 18 44 45 18 46 47 48 49 21 52 53 22 24 25 26 27 26 27 55 56 57 1.2282 1.2268 1.363 0.9726 1.443 1.456 1.0202 1.4461 1.3862 1.0143 1.4059 1.395 1.0181 1.5306 1.531 1.0998 1.5265 1.0972 1.0982 1.5265 1.0982 1.0955 1.5324 1.5323 1.0972 1.526 1.0958 1.097 1.526 1.0959 1.097 1.097 1.0959 1.5287 1.0975 1.0967 1.5287 1.0966 1.0976 1.5256 1.0961 1.0963 1.5257 1.096 1.0968 1.097 1.0957 1.519 1.0965 1.0949 1.4856 1.3949 1.3948 1.3949 1.3949 1.3948 1.3949 1.0863 1.0878 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 7 7 19 10 10 20 21 21 23 4 4 4 8 8 9 7 7 7 11 11 30 7 7 7 12 12 32 5 5 5 14 14 15 8 8 8 13 13 34 9 9 9 13 13 36 11 11 11 12 12 38 10 10 10 16 16 40 10 10 10 17 17 42 14 14 14 18 18 44 15 15 15 18 18 46 16 16 16 17 17 48 4 4 4 21 21 52 1 1 5 2 2 6 20 20 24 6 6 26 3 3 22 22 22 27 23 23 24 23 23 25 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 58 19 50 50 20 51 51 23 54 54 8 9 28 9 28 28 11 30 31 30 31 31 12 32 33 32 33 33 14 15 29 15 29 29 13 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 18 46 47 46 47 47 17 48 49 48 49 49 21 52 53 52 53 53 5 22 22 6 19 19 24 25 25 26 27 27 22 26 26 27 55 55 24 56 56 25 57 57 109.1095 110.9729 109.8463 108.4661 122.4255 117.3385 119.8504 128.2517 116.6008 115.1475 110.5204 110.7299 109.7303 111.3426 106.0377 108.3407 111.6264 110.3423 110.0418 108.9701 108.9593 106.7662 111.604 109.9776 111.3811 108.9541 108.0518 106.7134 111.0725 111.0639 107.2527 111.2517 108.0027 108.0144 111.6662 109.6532 109.4393 109.6415 109.4138 106.9084 111.6282 109.6719 109.4503 109.6095 109.4378 106.9272 111.6276 109.4025 109.6657 109.4075 109.6722 106.9501 112.5003 108.9618 110.3066 108.7196 109.3324 106.8464 112.4972 110.6002 108.8878 109.2918 108.6493 106.7285 111.655 109.368 110.1231 109.4229 109.5889 106.5474 111.6602 109.5203 109.7254 109.5466 109.5059 106.7582 111.7226 109.3761 109.6767 109.3645 109.6817 106.8972 109.4227 111.0902 111.8766 108.034 107.2254 109.0436 124.8819 119.2445 115.8638 126.5041 122.6217 110.8736 120.8748 119.1177 120.0075 120.0178 119.987 119.9952 120.859 119.1443 119.9967 119.9923 122.203 117.7779 120.004 119.9869 120.009 120.0042 124.3368 115.6576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D172 D173 D174 58 58 19 19 19 50 50 50 7 7 7 50 50 50 20 20 20 51 51 51 10 10 51 51 23 23 54 54 21 21 54 54 4 4 4 9 9 9 28 28 28 4 4 4 8 8 8 28 28 28 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 5 5 5 15 15 15 29 29 29 5 5 5 14 14 14 29 29 29 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47 4 4 52 52 53 53 1 1 5 5 20 20 25 25 20 20 24 24 6 6 27 27 6 6 26 26 3 3 22 22 22 22 55 55 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 24 24 7 7 7 7 7 7 19 19 19 19 19 19 10 10 10 10 10 10 20 20 20 20 21 21 21 21 23 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 22 26 8 9 28 8 9 28 21 52 53 21 52 53 14 15 29 14 15 29 1 22 1 22 2 19 2 19 26 27 26 27 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 13 36 37 13 36 37 13 36 37 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 12 38 39 12 38 39 12 38 39 11 38 39 11 38 39 11 38 39 18 44 45 18 44 45 18 44 45 18 46 47 18 46 47 18 46 47 17 48 49 17 48 49 17 48 49 16 48 49 16 48 49 16 48 49 2 6 2 6 2 6 24 25 24 25 3 26 3 26 27 55 27 55 24 56 24 56 25 57 25 57 23 56 23 56 23 57 23 57 -179.9983 -0.0099 -156.6152 79.5253 -40.0237 -36.6819 -160.5414 79.9096 -179.5672 61.2356 -60.8853 59.6805 -59.5168 178.3623 -148.0014 87.62 -30.1954 39.1457 -85.2329 156.9518 0.0049 -178.8452 172.684 -6.1662 -0.2781 -179.9995 179.7973 0.0759 -179.9693 -0.0096 -0.0437 179.9159 -177.8479 60.8239 -56.7398 -54.342 -175.6702 66.7661 63.293 -58.0352 -175.5989 177.7913 56.7483 -61.347 54.4047 -66.6382 175.2664 -61.828 177.129 59.0337 54.4152 176.1464 -66.8824 176.5363 -61.7326 55.2387 -67.3204 54.4108 171.3821 -54.5268 -176.2051 66.7837 67.1102 -54.5681 -171.5793 -177.3115 61.0102 -56.001 -71.7167 167.6441 50.651 52.5555 -68.0837 174.9231 170.9336 50.2944 -66.6987 71.7276 -50.7992 -167.7742 -52.5495 -175.0762 67.9488 -170.9206 66.5527 -50.4223 -54.3802 66.8593 -176.1331 -176.1181 -54.8786 62.129 66.9322 -171.8283 -54.8207 54.4343 -66.8023 176.1835 176.1488 54.9122 -62.102 -66.8834 171.88 54.8658 -53.7583 -175.0117 68.224 67.0201 -54.2333 -170.9976 -176.6741 62.0726 -54.6918 53.7506 175.2668 -67.8547 177.0115 -61.4723 55.4062 -66.8849 54.6313 171.5098 54.3313 -66.8981 176.1672 175.5527 54.3233 -62.6113 -67.9581 170.8124 53.8778 -54.3298 66.9064 -176.1628 -175.8308 -54.5946 62.3362 67.4023 -171.3615 -54.4307 0.2778 -179.988 121.3463 -58.9195 -121.2536 58.4805 -28.9843 151.0897 149.9346 -29.9913 0.0477 -179.9407 179.973 -0.0154 179.9342 -1.9893 0.0076 178.0841 179.9462 -0.0202 -0.0135 -179.9798 -179.954 0.4975 0.0056 -179.5428 -179.9702 -0.0039 0.0183 179.9847 -0.0027 179.5837 -178.1632 1.4232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 126913 LenC2= 17118 LenP2D= 51960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 3.47D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00485 0.00555 0.00565 0.00586 0.00596 0.00665 0.00683 0.00807 0.00993 0.01037 0.01305 0.01532 0.01670 0.01765 0.01817 0.01906 0.01923 0.01971 0.02021 0.02033 0.02058 0.02070 0.02113 0.02143 0.02158 0.02161 0.02180 0.02199 0.02269 0.02442 0.03655 0.03741 0.03825 0.03891 0.03969 0.04068 0.04137 0.04234 0.04415 0.04639 0.04699 0.04835 0.04844 0.04880 0.04902 0.04937 0.05358 0.05507 0.05529 0.05565 0.05611 0.05654 0.05774 0.06102 0.06137 0.06542 0.06693 0.06713 0.07989 0.08094 0.08125 0.08133 0.08135 0.08146 0.08161 0.08171 0.08195 0.08219 0.08339 0.08447 0.08615 0.08779 0.09641 0.12025 0.12053 0.12083 0.12151 0.12184 0.13105 0.14201 0.14337 0.15055 0.15334 0.15911 0.15946 0.15992 0.16005 0.16028 0.16114 0.17335 0.17376 0.21086 0.21193 0.22021 0.22324 0.22740 0.23030 0.23245 0.23539 0.24209 0.24385 0.24663 0.24899 0.25026 0.25756 0.26475 0.27907 0.27957 0.28058 0.28091 0.28321 0.28394 0.29328 0.29579 0.29595 0.29617 0.29725 0.29901 0.31463 0.33271 0.33815 0.33852 0.33901 0.33956 0.33963 0.33969 0.33995 0.34006 0.34016 0.34020 0.34021 0.34044 0.34054 0.34070 0.34081 0.34124 0.34129 0.34133 0.34143 0.34159 0.34162 0.34189 0.34274 0.34836 0.35093 0.35208 0.35544 0.36646 0.37969 0.38674 0.38736 0.42370 0.43348 0.44111 0.44650 0.44965 0.45286 0.45886 0.46368 0.46481 0.47964 0.48276 0.51902 0.52828 0.54439 0.87016 0.91665 RFO step: Lambda=-1.37111145D-07. 1 2 3 0.00129143 0.00000348 0.00000000 0.00000047 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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 D172 D173 D174 2.39791 2.39247 2.64518 1.86994 2.79238 2.76356 1.94909 2.79985 2.62034 1.93036 2.63170 2.69035 1.93357 2.92168 2.92772 2.12652 2.92302 2.09632 2.09492 2.92366 2.09522 2.09468 2.92597 2.93815 2.09016 2.92447 2.09202 2.09735 2.92377 2.09237 2.09805 2.09690 2.09250 2.92989 2.09356 2.09257 2.92154 2.08729 2.09658 2.92609 2.09185 2.10076 2.92629 2.09155 2.09644 2.09775 2.09242 2.90927 2.12347 2.09878 2.85671 2.68702 2.67493 2.68346 2.68028 2.66699 2.66466 2.07103 2.07781 2.06023 1.94226 2.03009 1.97650 1.92109 2.13023 2.07617 2.07177 2.24874 2.01627 2.01816 1.90628 1.94172 1.93847 1.92346 1.88169 1.87117 1.94959 1.91436 1.88748 1.92253 1.91991 1.86787 1.94735 1.88213 1.92447 1.92269 1.91646 1.86885 1.91885 1.94445 1.85173 1.93506 1.92246 1.88931 1.94264 1.91611 1.90950 1.92477 1.90613 1.86290 1.94121 1.91797 1.91060 1.92539 1.90499 1.86190 1.93811 1.90441 1.92364 1.90441 1.92486 1.86682 1.96610 1.87915 1.91839 1.89491 1.93445 1.86718 1.95679 1.89802 1.88449 1.94054 1.91113 1.87001 1.94255 1.91127 1.92832 1.92691 1.90456 1.84800 1.94439 1.91715 1.90727 1.92376 1.91011 1.85913 1.94157 1.90131 1.92267 1.90452 1.92746 1.86442 1.91563 1.96483 1.94382 1.86265 1.91853 1.85581 2.13664 2.15291 1.99285 2.17121 2.12343 1.98823 2.12412 2.10431 2.05251 2.04373 2.14956 2.08990 2.04926 2.12661 2.10647 2.14394 2.06827 2.07037 2.10306 2.09310 2.08697 2.07041 2.09109 2.12158 3.05789 -0.12775 -2.97371 1.18233 -0.90057 -0.72250 -2.84965 1.35063 2.70495 0.63300 -1.44955 0.42729 -1.64467 2.55596 -2.75671 1.37412 -0.67831 0.49386 -1.65850 2.57226 0.00330 3.10383 3.03619 -0.14647 -0.04703 3.06776 3.08791 -0.08049 -3.09698 0.04267 0.05128 -3.09226 -3.11193 1.03451 -0.99678 -0.97381 -3.11055 1.14133 1.06311 -1.07363 -3.10493 3.09319 0.97952 -1.05542 0.97606 -1.13762 3.11063 -1.06740 3.10211 1.06717 0.97294 3.10906 -1.13524 3.10500 -1.04207 0.99683 -1.12328 1.01283 3.05173 -0.97729 -3.11452 1.12926 1.11260 -1.02462 -3.06403 -3.11646 1.02950 -1.00990 -1.23055 2.96393 0.93596 0.92730 -1.16141 3.09381 3.01810 0.92939 -1.09857 1.20934 -0.94366 -2.96712 -0.93375 -3.08675 1.17297 -3.04427 1.08591 -0.93755 -0.95768 1.14214 -3.09604 -3.08879 -0.98898 1.05603 1.15247 -3.03090 -0.98589 0.96038 -1.13943 3.09804 3.09331 0.99350 -1.05221 -1.14948 3.03389 0.98818 -0.94573 -3.08117 1.17309 1.13382 -1.00161 -3.03054 -3.10336 1.04439 -0.98454 0.96219 3.09892 -1.15061 3.09110 -1.05535 0.97830 -1.12904 1.00769 3.04134 0.95577 -1.14433 3.09914 3.08214 0.98204 -1.05768 -1.17685 3.00623 0.96651 -0.96837 1.12983 -3.10898 -3.10130 -1.00309 1.04128 1.14277 -3.04221 -0.99784 -0.46839 2.69919 1.66557 -1.45004 -2.61209 0.55549 -0.92624 2.14171 2.25685 -0.95839 -0.12198 3.06313 3.09116 -0.00691 -3.05944 0.04432 0.01145 3.11522 -3.13164 0.02066 0.01182 -3.11906 3.13613 0.00984 -0.00745 -3.13374 -3.10059 0.03033 -0.00447 3.12645 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0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00009 -0.00003 0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00012 0.00014 0.00004 -0.00016 -0.00015 0.00011 -0.00006 -0.00003 0.00006 -0.00001 -0.00003 -0.00001 0.00000 -0.00007 0.00018 0.00031 0.00029 -0.00006 0.00001 0.00022 0.00002 -0.00009 0.00007 0.00011 0.00017 -0.00005 -0.00007 -0.00001 -0.00017 0.00004 -0.00004 0.00004 0.00005 -0.00009 -0.00001 -0.00021 0.00012 0.00000 0.00009 -0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00004 0.00004 -0.00005 0.00003 -0.00001 0.00008 0.00002 -0.00008 -0.00004 0.00009 0.00008 -0.00016 0.00005 -0.00008 0.00000 -0.00007 0.00004 0.00004 0.00004 -0.00002 -0.00003 0.00004 0.00000 0.00007 0.00001 0.00000 -0.00013 0.00007 0.00000 0.00003 -0.00004 -0.00003 -0.00003 0.00000 0.00004 -0.00003 -0.00004 -0.00002 0.00005 0.00005 0.00005 0.00002 -0.00004 -0.00004 -0.00005 0.00002 -0.00001 0.00003 0.00005 -0.00001 -0.00007 0.00002 -0.00004 0.00028 -0.00023 0.00020 -0.00025 -0.00001 -0.00025 0.00026 0.00004 -0.00008 0.00004 0.00017 -0.00018 -0.00001 0.00013 -0.00007 -0.00006 0.00010 -0.00011 0.00001 -0.00005 0.00010 -0.00006 0.00004 -0.00005 0.00001 0.00006 0.00017 -0.00023 -0.00023 -0.00026 0.00072 0.00061 0.00075 0.00162 0.00151 0.00165 0.00140 0.00169 0.00185 0.00051 0.00081 0.00097 -0.00039 -0.00041 -0.00034 -0.00222 -0.00224 -0.00218 -0.00112 -0.00106 0.00069 0.00076 -0.00175 -0.00176 -0.00103 -0.00104 0.00206 0.00218 0.00134 0.00146 -0.00044 -0.00051 -0.00050 -0.00019 -0.00026 -0.00025 -0.00044 -0.00051 -0.00050 0.00047 0.00041 0.00031 0.00026 0.00020 0.00010 0.00041 0.00034 0.00025 -0.00007 -0.00004 -0.00004 -0.00006 -0.00002 -0.00003 -0.00009 -0.00006 -0.00006 -0.00029 -0.00047 -0.00043 -0.00021 -0.00040 -0.00036 -0.00013 -0.00032 -0.00028 -0.00011 -0.00015 -0.00003 -0.00013 -0.00017 -0.00005 -0.00013 -0.00017 -0.00005 0.00014 0.00014 0.00017 0.00016 0.00016 0.00018 0.00011 0.00011 0.00013 0.00020 0.00023 0.00025 0.00018 0.00021 0.00023 0.00027 0.00029 0.00031 0.00005 0.00001 0.00003 0.00025 0.00022 0.00024 0.00024 0.00020 0.00022 0.00008 0.00010 0.00004 0.00012 0.00014 0.00007 -0.00004 -0.00001 -0.00008 -0.00013 -0.00011 -0.00012 -0.00010 -0.00008 -0.00010 -0.00018 -0.00016 -0.00017 -0.00006 -0.00012 -0.00004 -0.00004 -0.00010 -0.00002 -0.00001 -0.00007 0.00001 0.00008 0.00010 0.00003 0.00000 0.00003 -0.00004 0.00011 0.00013 0.00006 -0.00229 -0.00229 -0.00247 -0.00246 -0.00279 -0.00278 0.00077 0.00052 0.00070 0.00044 -0.00026 -0.00022 0.00000 0.00003 0.00048 0.00028 0.00024 0.00004 0.00023 0.00031 0.00011 0.00020 0.00003 -0.00010 0.00016 0.00003 -0.00018 -0.00026 -0.00021 -0.00029 -0.00034 -0.00021 -0.00014 -0.00001 2.39797 2.39242 2.64515 1.86990 2.79191 2.76304 1.94895 2.79980 2.62023 1.93034 2.63174 2.69028 1.93357 2.92173 2.92766 2.12649 2.92293 2.09630 2.09495 2.92371 2.09519 2.09467 2.92595 2.93809 2.09018 2.92451 2.09201 2.09735 2.92375 2.09234 2.09809 2.09689 2.09250 2.92989 2.09355 2.09261 2.92145 2.08726 2.09659 2.92610 2.09182 2.10073 2.92628 2.09155 2.09644 2.09777 2.09242 2.90915 2.12361 2.09883 2.85655 2.68687 2.67504 2.68339 2.68026 2.66706 2.66465 2.07099 2.07780 2.06023 1.94219 2.03027 1.97681 1.92138 2.13017 2.07618 2.07199 2.24876 2.01618 2.01823 1.90639 1.94189 1.93842 1.92340 1.88169 1.87100 1.94963 1.91432 1.88752 1.92258 1.91981 1.86786 1.94714 1.88225 1.92447 1.92278 1.91645 1.86888 1.91883 1.94442 1.85174 1.93510 1.92250 1.88926 1.94267 1.91610 1.90958 1.92479 1.90605 1.86286 1.94130 1.91806 1.91045 1.92545 1.90491 1.86190 1.93804 1.90445 1.92368 1.90444 1.92484 1.86679 1.96614 1.87915 1.91846 1.89492 1.93444 1.86705 1.95686 1.89802 1.88452 1.94050 1.91110 1.86998 1.94255 1.91131 1.92829 1.92687 1.90454 1.84805 1.94444 1.91720 1.90729 1.92372 1.91007 1.85909 1.94159 1.90130 1.92270 1.90456 1.92745 1.86435 1.91566 1.96479 1.94410 1.86242 1.91873 1.85555 2.13663 2.15267 1.99311 2.17125 2.12335 1.98827 2.12429 2.10413 2.05251 2.04386 2.14948 2.08984 2.04936 2.12649 2.10648 2.14389 2.06838 2.07031 2.10310 2.09305 2.08698 2.07047 2.09125 2.12135 3.05766 -0.12802 -2.97299 1.18294 -0.89982 -0.72088 -2.84813 1.35229 2.70635 0.63469 -1.44770 0.42779 -1.64386 2.55693 -2.75710 1.37371 -0.67865 0.49164 -1.66074 2.57008 0.00217 3.10277 3.03688 -0.14572 -0.04878 3.06600 3.08688 -0.08153 -3.09492 0.04485 0.05262 -3.09079 -3.11237 1.03401 -0.99728 -0.97400 -3.11081 1.14108 1.06267 -1.07415 -3.10544 3.09367 0.97993 -1.05511 0.97632 -1.13742 3.11074 -1.06699 3.10245 1.06742 0.97286 3.10902 -1.13528 3.10494 -1.04209 0.99680 -1.12338 1.01278 3.05166 -0.97758 -3.11499 1.12883 1.11239 -1.02502 -3.06438 -3.11659 1.02918 -1.01018 -1.23066 2.96377 0.93593 0.92717 -1.16158 3.09376 3.01797 0.92922 -1.09863 1.20948 -0.94352 -2.96696 -0.93359 -3.08660 1.17315 -3.04416 1.08602 -0.93742 -0.95748 1.14237 -3.09580 -3.08861 -0.98876 1.05626 1.15274 -3.03060 -0.98558 0.96043 -1.13942 3.09807 3.09357 0.99372 -1.05197 -1.14924 3.03410 0.98840 -0.94566 -3.08106 1.17312 1.13394 -1.00147 -3.03047 -3.10340 1.04438 -0.98462 0.96206 3.09882 -1.15073 3.09099 -1.05544 0.97820 -1.12922 1.00753 3.04117 0.95571 -1.14445 3.09909 3.08210 0.98194 -1.05770 -1.17687 3.00616 0.96652 -0.96830 1.12994 -3.10894 -3.10129 -1.00306 1.04124 1.14287 -3.04208 -0.99777 -0.47068 2.69691 1.66310 -1.45250 -2.61488 0.55271 -0.92547 2.14222 2.25755 -0.95795 -0.12223 3.06291 3.09116 -0.00688 -3.05896 0.04460 0.01170 3.11526 -3.13142 0.02097 0.01193 -3.11886 3.13616 0.00975 -0.00730 -3.13371 -3.10077 0.03007 -0.00468 3.12615 -0.00466 3.12148 -3.10818 0.01796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000012 0.006636 0.001292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.779232e-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 R60 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 22 22 23 23 24 25 25 26 27 20 21 24 58 7 19 50 10 20 51 21 23 54 8 9 28 11 30 31 12 32 33 14 15 29 13 34 35 13 36 37 38 39 16 40 41 17 42 43 18 44 45 18 46 47 48 49 21 52 53 22 24 25 26 27 26 27 55 56 57 1.2689 1.266 1.3998 0.9895 1.4777 1.4624 1.0314 1.4816 1.3866 1.0215 1.3926 1.4237 1.0232 1.5461 1.5493 1.1253 1.5468 1.1093 1.1086 1.5471 1.1087 1.1085 1.5484 1.5548 1.1061 1.5476 1.1071 1.1099 1.5472 1.1072 1.1102 1.1096 1.1073 1.5504 1.1079 1.1073 1.546 1.1045 1.1095 1.5484 1.107 1.1117 1.5485 1.1068 1.1094 1.1101 1.1073 1.5395 1.1237 1.1106 1.5117 1.4219 1.4155 1.42 1.4183 1.4113 1.4101 1.0959 1.0995 1.0902 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 7 7 19 10 10 20 21 21 23 4 4 4 8 8 9 7 7 7 11 11 30 7 7 7 12 12 32 5 5 5 14 14 15 8 8 8 13 13 34 9 9 9 13 13 36 11 11 11 12 12 38 10 10 10 16 16 40 10 10 10 17 17 42 14 14 14 18 18 44 15 15 15 18 18 46 16 16 16 17 17 48 4 4 4 21 21 52 1 1 5 2 2 6 20 20 24 6 6 26 3 3 22 22 22 27 23 23 24 23 23 25 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 58 19 50 50 20 51 51 23 54 54 8 9 28 9 28 28 11 30 31 30 31 31 12 32 33 32 33 33 14 15 29 15 29 29 13 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 18 46 47 46 47 47 17 48 49 48 49 49 21 52 53 52 53 53 5 22 22 6 19 19 24 25 25 26 27 27 22 26 26 27 55 55 24 56 56 25 57 57 111.2834 116.3157 113.245 110.0704 122.053 118.9556 118.7037 128.8433 115.5236 115.6321 109.2218 111.2521 111.0659 110.2064 107.8132 107.2104 111.7034 109.6849 108.1447 110.1526 110.0025 107.0209 111.5752 107.838 110.2642 110.1618 109.8051 107.0773 109.942 111.4089 106.0964 110.8708 110.149 108.2492 111.305 109.7852 109.4064 110.2813 109.2133 106.736 111.2231 109.8918 109.4694 110.317 109.1479 106.6788 111.0457 109.1145 110.2165 109.1145 110.2866 106.9609 112.649 107.6671 109.9156 108.5704 110.8355 106.9814 112.116 108.7483 107.9736 111.1847 109.4999 107.1434 111.2997 109.5076 110.4846 110.4041 109.1232 105.8825 111.4056 109.8446 109.2787 110.2232 109.4412 106.5204 111.244 108.937 110.1607 109.1207 110.4356 106.8235 109.7577 112.5767 111.3729 106.7218 109.9235 106.33 122.4207 123.3528 114.182 124.4009 121.6636 113.9172 121.7031 120.5682 117.6003 117.0971 123.1606 119.7422 117.4141 121.8455 120.6916 122.8385 118.5033 118.6237 120.4965 119.926 119.5746 118.6258 119.8105 121.5578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D171 D172 D173 58 58 19 19 19 50 50 50 7 7 7 50 50 50 20 20 20 51 51 51 10 10 51 51 23 23 54 54 21 21 54 54 4 4 4 9 9 9 28 28 28 4 4 4 8 8 8 28 28 28 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 5 5 5 15 15 15 29 29 29 5 5 5 14 14 14 29 29 29 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 40 40 40 41 41 41 10 10 10 42 42 42 43 43 43 14 14 14 44 44 44 45 45 45 15 15 15 46 46 46 47 47 47 4 4 52 52 53 53 1 1 5 5 20 20 25 25 20 20 24 24 6 6 27 27 6 6 26 26 3 3 22 22 22 22 55 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 24 24 7 7 7 7 7 7 19 19 19 19 19 19 10 10 10 10 10 10 20 20 20 20 21 21 21 21 23 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 22 26 8 9 28 8 9 28 21 52 53 21 52 53 14 15 29 14 15 29 1 22 1 22 2 19 2 19 26 27 26 27 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 13 36 37 13 36 37 13 36 37 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 12 38 39 12 38 39 12 38 39 11 38 39 11 38 39 11 38 39 18 44 45 18 44 45 18 44 45 18 46 47 18 46 47 18 46 47 17 48 49 17 48 49 17 48 49 16 48 49 16 48 49 16 48 49 2 6 2 6 2 6 24 25 24 25 3 26 3 26 27 55 27 55 24 56 24 56 25 57 25 57 23 56 23 56 23 57 23 175.2044 -7.3197 -170.3808 67.7427 -51.5988 -41.3964 -163.2728 77.3856 154.9825 36.2683 -83.0533 24.4816 -94.2326 146.4459 -157.9477 78.7313 -38.8641 28.2958 -95.0252 147.3794 0.189 177.8361 173.9606 -8.3923 -2.6946 175.7696 176.9241 -4.6118 -177.4437 2.4451 2.938 -177.1732 -178.3003 59.2733 -57.1115 -55.7951 -178.2215 65.3937 60.9117 -61.5147 -177.8995 177.227 56.1222 -60.4711 55.9242 -65.1806 178.2262 -61.1576 177.7376 61.1444 55.7453 178.1357 -65.0443 177.9034 -59.7061 57.1139 -64.3593 58.0312 174.8511 -55.9948 -178.4488 64.7021 63.7473 -58.7066 -175.5557 -178.5602 58.9858 -57.8633 -70.5055 169.8205 53.6264 53.1301 -66.5439 177.2621 172.9244 53.2504 -62.9437 69.2901 -54.0679 -170.0037 -53.5 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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|-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 0 342.24299999999977 AuxInfo=1/0/N:13,18,11,12,16,17,8,9,14,15,27,25,26,19,7,10,23,22,24,21,20,4,6,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:58O1O1ONNNCCCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5;s8;s9;s11s12;s10;s10;s14;s15;s16s17;s4;s1s5;s2s6s19;s20;s6;s3s22;s22;s23s24;s23s25;s7;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s5;s19;s19;s6;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4827828 0.0476734 0.0448220 -13.97915 -10.01311 -9.97928 -9.97416 -9.96061 -9.93464 -9.92012 -9.91781 -9.91307 -9.90818 -9.90497 -9.89156 -9.88747 -9.88645 -9.88606 -9.88581 -9.88370 -9.88264 -9.88210 -9.88089 -9.87986 -9.87588 -0.99447 -0.98195 -0.94573 -0.88381 -0.84879 -0.84063 -0.78904 -0.75148 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0.03080 -0.02787 0.11413 0.54775 0.11608 0.10931 -0.45836 -0.13871 0.20721 0.17677 0.15539 -0.14675 -0.14538 0.14331 0.02104 0.09386 0.03553 0.08532 0.01842 -0.06695 0.00808 0.05155 0.00360 -0.03930 0.05084 -0.04006 0.00880 0.02723 0.01403 0.15964 -0.28721 -0.00236 -0.01153 -0.00196 -0.00596 0.01735 -0.04638 -0.00005 -0.06526 -0.01548 0.00073 -0.02240 0.00382 -0.00410 0.00131 0.00709 0.00134 0.03194 -0.04416 0.03632 0.01461 -0.01676 -0.00588 -0.00392 0.00119 -0.01044 0.00474 -0.00425 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -3.7897 0.2335 -3.8795 5.4283 -151.9879 -158.5917 -162.4867 28.8582 7.3230 6.6641 5.7009 -0.9029 -4.7980 28.8582 7.3230 6.6641 -25.7974 -51.5186 6.4155 -35.9622 106.2115 -25.0122 12.5190 -14.2744 -28.5655 25.2951 -27070.9983 -2231.0151 -708.6297 353.1866 105.3073 -26.0119 106.9528 2.3822 8.4967 -5291.1389 -4820.0554 -489.2179 35.9024 -19.2154 -32.5940 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.24299999999977 AuxInfo=1/0/N:13,18,11,12,16,17,8,9,14,15,27,25,26,19,7,10,23,22,24,21,20,4,6,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:58O1O1ONNNCCCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5;s8;s9;s11s12;s10;s10;s14;s15;s16s17;s4;s1s5;s2s6s19;s20;s6;s3s22;s22;s23s24;s23s25;s7;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s5;s19;s19;s6;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5450871 0.0442930 0.0427255 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= 305 305 305 305 305 MxSgAt= 58 MxSgA2= 58. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 58 58 58 1.00e+00 60 F 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= 126913 LenC2= 16806 LenP2D= 51089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.06D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 299 299 299 299 299 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1206.50884882422 -1206.33023862788 0.178610196339 -1206.87492772490 -0.544689097023 -1206.96868687261 -0.093759147715 -1207.16386636792 -0.195179495311 -1207.18112976196 -0.017263394039 -1207.18440868282 -0.003278920854 -1207.18523409410 -0.000825411286 -1207.18529553200 -0.000061437898 -1207.18529905573 -0.000003523729 -1207.18560024196 -0.000301186231 -1207.18560759008 -0.000007348117 -1207.18560429856 0.000003291522 -1207.18560809684 -0.000003798282 -1207.18560823009 -0.000000133255 -1207.18560823238 -0.000000002285 -1207.18560823273 -0.000000000357 -1207.18560823279 -0.000000000057 -1207.18560823278 0.000000000011 -1207.18560823 19 1.203027406545e+03 -7.501518500074e+03 2.747670238500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353322 IEndB= 353322 NGot= 939524096 MDV= 939297971 LenX= 939297971 LenY= 939187306 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. -1.49099134e+00 9.18825731e-02 -1.52630099e+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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.043017999 -0.043924889 0.012339212 0.016127927 0.037255994 0.017350961 0.022787820 -0.009671138 -0.003623732 0.010449059 -0.002053056 0.003316215 -0.009268118 0.000772519 0.001524752 -0.009538983 -0.000340824 -0.001651720 -0.016554420 0.003053128 0.004109010 -0.001986053 0.002394957 0.002987764 -0.004765570 -0.002852006 0.002374487 0.011807443 -0.005239966 0.006811591 -0.002739506 0.002340508 -0.001574435 -0.003003348 -0.002554755 0.000895456 -0.004429086 -0.000783505 -0.000248719 -0.000732294 0.002976338 0.002431550 0.005028838 -0.001596697 -0.006519255 0.002946412 0.003957277 0.001998489 0.001096762 -0.000380089 -0.002687951 -0.000071715 0.003869046 -0.003809139 0.005994681 0.009133618 0.009038167 -0.026373076 0.028625428 -0.009752980 -0.006017667 -0.037968429 -0.017261301 0.025004866 0.017584078 0.005128080 -0.006586100 0.009395095 0.003118572 -0.012993678 -0.000492641 0.001278161 -0.015114195 -0.002984464 -0.003773646 -0.007224953 -0.002439619 -0.002269317 0.013193521 0.022771316 0.013379097 -0.004863347 -0.009186815 -0.013486586 -0.000723962 -0.006441711 0.002334623 0.005411659 0.004225468 -0.005328760 0.002585840 0.001991306 0.006715829 0.003353955 0.005243735 0.003780777 0.006657743 -0.005529480 0.000470467 -0.003664617 0.006342144 -0.001570226 -0.000946749 -0.003466784 -0.007398695 -0.002639662 -0.005299602 0.004442730 -0.001239150 -0.004373140 -0.007173343 -0.000293186 0.003627732 0.007107911 -0.007638612 -0.001065131 -0.000987728 0.006466380 -0.001494640 0.001065085 -0.003123564 -0.002167926 0.006323588 -0.002233411 -0.006439052 0.000738826 0.007443817 -0.001182722 0.002205047 0.000087811 0.006300397 0.003943033 -0.009149686 0.002319635 -0.001844209 0.002535525 -0.001057642 -0.006707938 -0.007772885 0.000175308 -0.002660493 0.007861281 0.000004138 0.001675830 -0.000206059 0.006655721 -0.004367292 0.005566015 0.010975903 0.002593435 -0.004128403 0.002309963 -0.002076924 -0.000302083 -0.008967520 -0.014865150 -0.006188516 -0.005082988 0.001818909 -0.004891196 -0.002096009 -0.001822005 0.004794294 0.002038716 0.002795739 -0.003663039 -0.006259853 -0.003619695 -0.011832607 0.000456546 -0.001004043 -0.007320153 -0.013402920 -0.008008112 0.043924889 0.009688810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1207.21968514198 -1207.21971121317 -0.000026071189 -1207.21971051336 0.000000699809 -1207.21971133299 -0.000000819630 -1207.21971138128 -0.000000048292 -1207.21971138472 -0.000000003443 -1207.21971138565 -0.000000000925 -1207.21971138573 -0.000000000079 -1207.21971138577 -0.000000000041 -1207.21971139 9 1.201142900699e+03 -7.425439988556e+03 2.710739761383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353322 IEndB= 353322 NGot= 939524096 MDV= 939297971 LenX= 939297971 LenY= 939187306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.538409 0.554217 0.558148 0.585174 0.597120 0.614887 0.616800 0.625818 0.641857 0.643041 0.672733 0.675182 0.683158 0.695114 0.704596 0.715335 0.718448 0.725358 0.734973 0.752373 0.772122 0.777687 0.792074 0.807468 0.821221 0.825683 0.839225 0.844910 0.849099 0.854628 0.857747 0.877293 0.913405 0.920594 0.925422 0.935680 0.943472 0.948972 0.958273 0.964165 0.969272 0.972425 0.984300 0.990567 0.999811 1.011923 1.025585 1.033463 1.040061 1.055038 1.062112 1.075580 1.080205 1.086801 1.105442 1.110790 1.113226 1.115959 1.123280 1.125019 1.135822 1.145986 1.154565 1.162914 1.173687 1.182809 1.191157 1.195576 1.204995 1.209478 1.226094 1.230588 1.248567 1.265624 1.287759 1.313999 1.330257 1.364102 1.375348 1.398886 1.432346 1.434482 1.454546 1.491306 1.516039 1.583755 1.693317 1.717440 1.748932 22.290064 22.425475 22.468658 22.483030 22.525304 22.578550 22.580972 22.586064 22.596665 22.605997 22.608260 22.618302 22.661558 22.666138 22.668818 22.672479 22.676226 22.685311 22.696222 22.704855 22.779935 31.486280 31.508690 31.552859 41.513573 41.537780 41.586576 29.116532 29.117338 29.117437 22.044483 22.045225 22.048103 15.957279 15.956618 15.955948 15.957014 15.956858 15.959775 15.953347 15.960156 15.952498 15.954630 15.954034 15.958762 15.957240 15.958607 15.958460 15.958537 15.958500 15.957251 15.958447 15.957282 15.957366 2.570030 2.449400 2.447555 2.107111 2.059152 1.752605 1.608263 1.407576 1.366090 1.650569 1.713528 1.518420 1.402981 1.424126 1.513811 1.619839 1.621504 1.573329 1.624724 1.374343 1.366182 1.568318 1.462509 1.551883 1.449382 1.337973 1.175466 1.570084 1.430734 1.440722 1.114312 1.142483 1.268514 1.107541 1.317615 1.283019 1.324891 1.576300 1.072305 1.072118 1.089434 1.087877 1.239758 1.410424 1.779913 1.468039 1.438468 1.677697 1.370144 1.430155 1.207480 1.361441 1.169833 1.722147 1.381541 1.872313 1.671980 1.733170 1.197889 1.225709 1.127560 1.153591 1.149085 1.511279 1.320445 1.402287 1.362229 1.345160 2.355715 1.606943 1.986419 1.723182 2.314330 1.652779 1.807602 1.582265 2.138747 2.019236 1.444958 1.325622 1.269987 1.659149 1.343334 1.236084 1.598505 1.240747 1.174072 1.049391 1.127702 1.061768 1.099097 1.092582 1.083520 1.494898 1.204603 1.275752 1.219273 1.250406 1.197307 1.415158 1.365513 1.508893 1.404872 1.410738 1.504134 1.772718 1.575216 1.416450 1.355882 1.625922 1.621214 1.522570 1.432167 1.336044 1.349133 1.421890 1.427900 1.257546 1.318869 1.411282 1.245625 1.232114 1.332527 1.288193 1.336848 2.028831 1.176590 1.438033 1.491140 1.422192 1.432388 1.399994 1.283240 1.534638 1.553831 1.374262 1.806246 1.405331 1.395117 1.316144 1.443599 1.569899 1.560594 1.602726 1.568960 1.732960 1.491638 1.589647 1.497874 1.520951 1.569092 1.624853 1.831175 1.654784 1.839565 1.669048 1.795260 1.670351 1.594695 1.697538 1.937952 1.824473 1.801601 2.147450 1.885795 1.897413 1.986760 2.476522 2.139233 1.884747 2.467853 2.143091 2.504275 2.156575 2.322629 2.230450 2.285034 2.379181 2.343560 2.512260 2.580876 2.334515 2.428551 2.555060 2.243451 2.555306 2.578881 2.211990 2.218764 2.318987 2.188605 2.063182 2.747807 2.177760 2.208364 2.982938 2.305704 2.126944 2.028032 2.101991 2.356693 2.147444 1.571742 2.162576 2.070180 2.005204 1.884178 2.138690 2.281074 2.302725 2.408749 2.493168 2.733356 2.661755 2.689735 2.847853 2.804649 2.734729 2.789235 2.698259 2.957820 2.836445 2.869362 2.888122 2.695361 2.994492 2.908956 2.863810 3.065201 2.894389 3.021396 2.832516 2.901093 2.957988 2.995473 2.980679 3.092585 2.976916 3.019554 2.863968 2.838760 2.753553 2.702852 2.673833 2.622596 2.652152 2.721564 2.771018 2.689093 2.787414 2.703792 2.702681 2.886472 2.844083 2.671659 2.773289 2.749783 2.742619 2.728706 2.710276 2.769391 2.675892 2.999079 2.706570 2.780104 2.772621 2.841685 3.026608 3.270142 2.889612 3.382440 3.188000 3.022921 3.595014 3.689293 5.030423 5.030010 5.195853 57.409711 57.409853 57.421583 57.418945 57.408747 57.407097 57.400543 57.403187 57.412288 57.412453 57.412156 57.397711 57.366953 57.361907 57.388092 57.389109 57.386342 57.386568 57.389110 57.397641 57.384358 80.072247 80.074071 80.070999 105.846056 105.845385 105.843386 1.201142900699D+03 PT10159.500S 2017-04-28T21:27:08.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13244 0.85923 0.97018 0.84778 1.27411 1.10639 1.02728 0.38204 0.25353 0.36951 1.13247 0.85921 0.97439 0.84356 1.31680 1.06619 1.01916 0.41129 0.24371 0.33094 1.13228 0.85941 0.95344 0.88397 1.18742 1.04310 1.24325 0.37600 0.24649 0.44110 1.15936 0.83083 0.83698 0.81581 0.91360 0.92830 1.21623 0.06365 0.08459 0.42021 1.15912 0.83113 0.82106 0.71709 0.97500 0.97992 1.17627 0.14651 0.12308 0.48037 1.15911 0.83110 0.82223 0.74783 0.98199 1.01913 1.13459 0.12566 0.21418 0.42670 1.17430 0.81410 0.73225 0.52197 0.81573 0.89855 0.90658 -0.06756 0.03238 0.14597 1.17424 0.81417 0.72259 0.63094 0.87654 0.88167 0.92628 0.10579 0.14596 0.20556 1.17425 0.81417 0.72636 0.59613 0.87559 0.90778 0.89819 0.09286 0.17909 0.17212 1.17428 0.81415 0.72994 0.57310 0.77015 0.93897 0.91340 0.00384 0.07370 0.06088 1.17425 0.81423 0.72459 0.60405 0.87164 0.90916 0.89797 0.09398 0.15592 0.16190 1.17425 0.81424 0.72341 0.60991 0.86982 0.88910 0.92011 0.07771 0.13314 0.19781 1.17425 0.81426 0.72500 0.60477 0.90414 0.87475 0.89970 0.14970 0.08333 0.16224 1.17424 0.81419 0.72272 0.63212 0.92561 0.86056 0.89742 0.22476 0.03717 0.15997 1.17425 0.81418 0.72462 0.62002 0.90908 0.90221 0.87038 0.18542 0.15059 0.07736 1.17425 0.81425 0.72412 0.60364 0.90168 0.89620 0.88178 0.19299 0.15350 0.08240 1.17425 0.81426 0.72363 0.60609 0.91736 0.86421 0.89881 0.22578 0.04859 0.15241 1.17425 0.81426 0.72453 0.60200 0.90486 0.89543 0.87922 0.18370 0.12027 0.08778 1.17420 0.81409 0.72810 0.68369 0.86516 0.89258 0.93300 0.10441 0.16696 0.20712 1.17442 0.81395 0.78873 0.20873 0.91550 0.85767 0.76378 0.10017 0.06126 0.17606 1.17449 0.81402 0.78882 0.22723 0.90876 0.82854 0.76433 0.09131 0.09605 0.12912 1.17420 0.81382 0.74783 0.44784 0.91545 0.90235 0.84656 -0.02976 -0.11792 0.11872 1.17433 0.81402 0.77018 0.24188 0.82828 0.93852 0.83741 -0.10899 -0.15797 0.09668 1.17436 0.81380 0.77473 0.29817 0.91672 0.82653 0.82592 0.04431 0.00621 0.12641 1.17435 0.81391 0.75019 0.56700 0.93810 0.89736 0.79526 0.09323 0.12537 0.22231 1.17418 0.81407 0.73405 0.56081 0.91309 0.90592 0.87280 0.18822 0.23373 0.28993 1.17425 0.81404 0.74446 0.55270 0.93017 0.91891 0.81876 0.06095 0.18327 0.21704 0.52522 0.31147 0.51801 0.21949 0.51975 0.29347 0.51532 0.26271 0.51455 0.26110 0.52273 0.28354 0.51983 0.27341 0.51904 0.28519 0.51975 0.27541 0.51919 0.28697 0.51823 0.28269 0.52007 0.27782 0.51712 0.27945 0.51777 0.26265 0.51703 0.23920 0.51815 0.28425 0.51935 0.26679 0.52190 0.29149 0.51968 0.27148 0.51921 0.27551 0.51870 0.28068 0.52035 0.27507 0.51040 0.22696 0.50101 0.19114 0.51765 0.26862 0.51615 0.24330 0.50173 0.19215 0.52048 0.23659 0.51876 0.26500 0.51077 0.17919 0.49654 0.15358 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.222493 -0.197710 -0.366452 -0.269566 -0.409549 -0.462518 0.025738 -0.483747 -0.436534 -0.052404 -0.407700 -0.409483 -0.392148 -0.448767 -0.428110 -0.424802 -0.425370 -0.386290 -0.569332 0.139726 0.177326 0.180903 0.565664 0.192846 -0.377077 -0.686796 -0.414532 0.163309 0.262498 0.186777 0.221967 0.224345 0.193732 0.206759 0.195771 0.204843 0.193839 0.199085 0.202110 0.203427 0.219585 0.243770 0.197600 0.213868 0.186613 0.208840 0.205280 0.200614 0.204576 0.262647 0.307842 0.213724 0.240554 0.306126 0.242929 0.216240 0.310033 0.349873 0.00000 -13.97540 -10.02045 -9.99066 -9.98354 -9.97076 -9.94103 -9.93053 -9.92371 -9.92226 -9.91922 -9.91819 -9.90515 -9.89641 -9.89621 -9.88992 -9.88895 -9.88861 -9.88701 -9.88657 -9.88604 -9.88537 -9.88216 -0.98075 -0.96822 -0.93113 -0.88019 -0.83494 -0.82606 -0.78500 -0.74329 -0.74093 -0.70905 -0.68615 -0.67393 -0.66747 -0.66480 -0.66219 -0.62950 -0.59072 -0.58577 -0.55943 -0.54775 -0.54579 -0.54090 -0.52849 -0.52720 -0.50542 -0.49293 -0.49109 -0.48055 -0.47099 -0.45049 -0.43033 -0.42778 -0.42571 -0.41126 -0.41008 -0.40352 -0.39988 -0.39840 -0.39282 -0.38827 -0.38626 -0.37991 -0.37792 -0.36943 -0.35829 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0.29460 0.51465 0.27698 0.51545 0.30303 0.51486 0.28238 0.51325 0.28485 0.51329 0.29355 0.51528 0.28370 0.49375 0.20673 0.49585 0.19259 0.50529 0.28130 0.51439 0.26559 0.49704 0.19550 0.51455 0.23133 0.51321 0.27316 0.50515 0.18566 0.48507 0.15957 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250716 -0.253394 -0.403756 -0.350196 -0.402586 -0.455370 0.004391 -0.455316 -0.411297 -0.028718 -0.397095 -0.397739 -0.385333 -0.450194 -0.424361 -0.411023 -0.401302 -0.378078 -0.499167 0.147772 0.174697 0.166310 0.563498 0.163468 -0.350040 -0.657392 -0.389692 0.171991 0.252053 0.191411 0.211683 0.207800 0.197588 0.200010 0.192273 0.197781 0.189444 0.191632 0.197021 0.200970 0.213606 0.252022 0.192348 0.208365 0.181522 0.202759 0.201901 0.193159 0.201011 0.299520 0.311565 0.213410 0.220020 0.307463 0.254127 0.213625 0.309189 0.355362 0.00000 -8.44826447e-01 1.03621601e-01 -1.89905611e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1473 0.2634 -4.8269 5.2896 -154.5300 -155.2694 -167.6602 22.6708 -1.2859 11.1305 4.6232 3.8838 -8.5070 22.6708 -1.2859 11.1305 27.8560 -89.9766 -37.7390 -0.4206 97.3431 -63.3285 4.0128 -10.4247 -37.7440 28.1822 -29078.9210 -1781.4505 -898.6722 159.6069 -15.4067 -229.9364 79.9473 10.8497 2.5249 -5436.5013 -5292.8601 -468.7266 141.3296 -53.1323 -59.2243 0 -1207.2197114 4.482E-9 2.573E-5 3.4372049,2.8875094,-6.3247143,16.8552025,-0.9560043,8.2752549 C01 [X(C21H31N3O3)] -0.8448264 0.1036216 -1.8990561 @ -0.000009794 -0.000012518 -0.000005446 -0.000014097 -0.000021225 -0.000021415 -0.000021157 -0.000003801 0.000006906 -0.000008994 0.000017954 -0.000148283 0.000012192 -0.000043636 -0.000020397 0.000026564 -0.000014184 0.000033618 0.000120124 -0.000038638 0.000094888 -0.000010460 0.000008861 -0.000019601 0.000005072 -0.000000139 0.000016828 -0.000018927 0.000000992 0.000001631 0.000018405 -0.000004078 0.000004471 -0.000014851 -0.000002568 0.000012103 -0.000001921 -0.000007853 -0.000001768 0.000001544 -0.000001135 -0.000012854 -0.000018305 0.000021291 0.000006569 -0.000005111 0.000005116 -0.000002894 0.000002946 -0.000010290 0.000012201 -0.000003160 -0.000003838 -0.000004103 -0.000074082 0.000053720 0.000107468 0.000013715 0.000079339 0.000008714 0.000001096 0.000030696 0.000007018 -0.000009624 -0.000092309 -0.000043202 0.000002317 -0.000009438 -0.000039864 0.000062312 0.000030916 0.000024241 0.000020811 0.000046194 0.000018481 -0.000023654 0.000016822 0.000004800 -0.000040454 -0.000035713 -0.000005299 -0.000007570 -0.000012324 -0.000018206 -0.000002785 0.000000615 -0.000001765 0.000002544 -0.000002172 -0.000001690 -0.000008950 0.000001470 0.000010104 0.000000522 -0.000003584 -0.000004136 0.000006069 -0.000001513 0.000002425 0.000001917 -0.000002415 0.000002748 -0.000007017 -0.000001830 0.000000889 0.000001592 0.000001537 0.000002257 0.000004270 0.000001475 -0.000002348 -0.000002608 0.000000037 -0.000000730 -0.000001859 -0.000003376 0.000000594 -0.000005737 0.000006489 -0.000000673 -0.000001314 0.000012201 0.000000961 0.000002464 0.000000685 -0.000006442 0.000002817 -0.000002303 -0.000005281 0.000002203 -0.000006513 -0.000006069 0.000001776 0.000000928 -0.000000580 0.000001882 0.000001638 -0.000003498 -0.000000187 0.000000446 -0.000004596 0.000003695 0.000005913 -0.000007679 -0.000000833 -0.000000359 -0.000004697 -0.000012065 -0.000032474 0.000010769 0.000004407 0.000007686 0.000018112 0.000000945 0.000007444 -0.000020412 -0.000000603 -0.000012295 -0.000025317 -0.000011720 -0.000006482 0.000022000 -0.000010266 0.000002133 -0.000007315 -0.000000305 0.000004847 -0.000003809 0.000020042 0.000009018 0.000012019 0.000004166 0.000012541 0.000007555 342.24299999999977 AuxInfo=1/0/N:13,18,11,12,16,17,8,9,14,15,27,25,26,19,7,10,23,22,24,21,20,4,6,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:58O1O1ONNNCCCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5;s8;s9;s11s12;s10;s10;s14;s15;s16s17;s4;s1s5;s2s6s19;s20;s6;s3s22;s22;s23s24;s23s25;s7;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s5;s19;s19;s6;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000026410 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C21H31N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.24299999999977 0 1 AuxInfo=1/0/N:13,18,11,12,16,17,8,9,14,15,27,25,26,19,7,10,23,22,24,21,20,4,6,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:58O1O1ONNNCCCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5;s8;s9;s11s12;s10;s10;s14;s15;s16s17;s4;s1s5;s2s6s19;s20;s6;s3s22;s22;s23s24;s23s25;s7;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s5;s19;s19;s6;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13377.inp" -scrdir="/scratch/" chk=000026410-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 000026410 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000053 0.073999 0.022740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.853261e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2306.3376262636 332 772 332 101 101 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 58 58 58 1.00e+00 60 F C21H31N3O3 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 0 342.24299999999977 AuxInfo=1/0/N:13,18,11,12,16,17,8,9,14,15,27,25,26,19,7,10,23,22,24,21,20,4,6,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.3,13.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1/rA:58O1O1ONNNCCCCCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s5;s8;s9;s11s12;s10;s10;s14;s15;s16s17;s4;s1s5;s2s6s19;s20;s6;s3s22;s22;s23s24;s23s25;s7;s10;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s5;s19;s19;s6;s25;s26;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5450871 0.0442930 0.0427255 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= 126913 LenC2= 16806 LenP2D= 51089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.06D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 299 299 299 299 299 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1206.58419324536 -1206.26360159325 0.320591652103 -1206.83735347535 -0.573751882096 -1207.06572464964 -0.228371174289 -1207.19251933264 -0.126794682999 -1207.21406720357 -0.021547870937 -1207.21832859716 -0.004261393588 -1207.21926332780 -0.000934730637 -1207.21934155576 -0.000078227962 -1207.21934477041 -0.000003214648 -1207.21967077925 -0.000326008842 -1207.21967829950 -0.000007520247 -1207.21967716406 0.000001135444 -1207.21967847567 -0.000001311611 -1207.21967852208 -0.000000046410 -1207.21967852519 -0.000000003118 -1207.21967852536 -0.000000000170 -1207.21967852540 -0.000000000038 -1207.21967852535 0.000000000049 -1207.21967853 19 1.201143050007e+03 -7.425440134829e+03 2.710739780033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353878 IEndB= 353878 NGot= 939524096 MDV= 939297415 LenX= 939297415 LenY= 939186750 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523180 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 540000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 5.29D+02 1.03D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 1.48D+02 2.25D+00. 174 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 3.80D-01 5.09D-02. 174 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 2.51D-04 1.29D-03. 93 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 3.37D-08 1.29D-05. 8 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 3.74D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 1.97D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 799 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.611 9.442 238.364 -7.669 18.279 186.171 537.475 38.748 465.839 -23.056 44.181 329.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8026.400S 2017-04-28T22:00:57.000+02:00 -18.79949 -18.75474 -18.71837 -14.05943 -14.01436 -13.97540 -10.02044 -9.99066 -9.98354 -9.97076 -9.94103 -9.93052 -9.92371 -9.92226 -9.91922 -9.91819 -9.90515 -9.89641 -9.89620 -9.88992 -9.88895 -9.88861 -9.88701 -9.88657 -9.88604 -9.88537 -9.88216 -0.98076 -0.96821 -0.93113 -0.88019 -0.83494 -0.82606 -0.78500 -0.74329 -0.74092 -0.70905 -0.68615 -0.67393 -0.66748 -0.66480 -0.66219 -0.62950 -0.59072 -0.58578 -0.55943 -0.54775 -0.54579 -0.54090 -0.52849 -0.52720 -0.50541 -0.49293 -0.49109 -0.48055 -0.47099 -0.45049 -0.43033 -0.42778 -0.42570 -0.41125 -0.41008 -0.40352 -0.39988 -0.39840 -0.39282 -0.38827 -0.38626 -0.37991 -0.37792 -0.36943 -0.35829 -0.35443 -0.34655 -0.33830 -0.33393 -0.33196 -0.33036 -0.32911 -0.32851 -0.32255 -0.31824 -0.31538 -0.31415 -0.30788 -0.29876 -0.29810 -0.29421 -0.27568 -0.27351 -0.27038 -0.26400 -0.26228 -0.25848 -0.25555 -0.22294 -0.22054 -0.20487 -0.20192 -0.18676 -0.16721 -0.06782 -0.04174 -0.02496 0.00676 0.02166 0.03429 0.05837 0.07250 0.08054 0.08928 0.09342 0.09532 0.10118 0.10363 0.10520 0.11080 0.11210 0.11356 0.11490 0.12636 0.12878 0.12947 0.13347 0.13744 0.14297 0.15030 0.15262 0.15504 0.15738 0.15875 0.17000 0.17418 0.17934 0.18027 0.18442 0.18694 0.18803 0.18985 0.19076 0.19101 0.19885 0.20176 0.20353 0.20632 0.20895 0.21285 0.21527 0.21726 0.21794 0.22410 0.22740 0.22950 0.23459 0.23573 0.23785 0.24654 0.24973 0.25988 0.26272 0.26910 0.27531 0.28423 0.28656 0.28855 0.29556 0.29860 0.30318 0.30534 0.30671 0.31118 0.31400 0.31601 0.32390 0.32849 0.32926 0.33073 0.33577 0.34523 0.34897 0.35592 0.35871 0.36040 0.36453 0.36799 0.37295 0.37849 0.38091 0.38502 0.39097 0.39353 0.40329 0.41237 0.41475 0.41555 0.42987 0.43345 0.43531 0.43973 0.44626 0.45049 0.46219 0.46484 0.46935 0.47278 0.47837 0.48458 0.48876 0.49216 0.49621 0.50291 0.51267 0.51381 0.51963 0.52389 0.53197 0.53841 0.55422 0.55815 0.58518 0.59713 0.61488 0.61680 0.62582 0.64186 0.64305 0.67273 0.67519 0.68316 0.69511 0.70460 0.71534 0.71845 0.72538 0.73498 0.75237 0.77212 0.77769 0.79207 0.80746 0.82122 0.82569 0.83923 0.84491 0.84910 0.85463 0.85775 0.87729 0.91341 0.92059 0.92542 0.93567 0.94347 0.94897 0.95827 0.96416 0.96927 0.97242 0.98430 0.99056 0.99981 1.01192 1.02558 1.03344 1.04005 1.05504 1.06211 1.07558 1.08020 1.08680 1.10544 1.11079 1.11322 1.11595 1.12328 1.12500 1.13582 1.14598 1.15456 1.16291 1.17368 1.18281 1.19115 1.19557 1.20499 1.20947 1.22608 1.23059 1.24857 1.26562 1.28776 1.31400 1.33025 1.36411 1.37535 1.39889 1.43234 1.43448 1.45455 1.49131 1.51606 1.58376 1.69332 1.71744 1.74894 22.29006 22.42548 22.46866 22.48303 22.52530 22.57855 22.58097 22.58606 22.59667 22.60600 22.60826 22.61830 22.66156 22.66614 22.66882 22.67248 22.67622 22.68531 22.69622 22.70485 22.77993 31.48628 31.50869 31.55286 41.51357 41.53779 41.58657 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.250723 -0.253414 -0.403740 -0.350211 -0.402626 -0.455423 0.004493 -0.455394 -0.411295 -0.028318 -0.397025 -0.397760 -0.385369 -0.450333 -0.424624 -0.411145 -0.401326 -0.377881 -0.499150 0.147727 0.174783 0.166417 0.563487 0.163387 -0.350038 -0.657393 -0.389727 0.171950 0.252003 0.191422 0.211694 0.207791 0.197586 0.200006 0.192257 0.197787 0.189447 0.191638 0.197027 0.200979 0.213620 0.252058 0.192392 0.208385 0.181544 0.202767 0.201908 0.193110 0.200977 0.299520 0.311553 0.213394 0.220019 0.307472 0.254119 0.213627 0.309206 0.355363 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 O O O N N N C C C C C C C C C C C C C C C C C C C C C -0.250723 -0.253414 -0.048377 -0.050691 -0.091073 -0.147950 0.176443 -0.052279 -0.005918 0.223685 -0.004762 -0.010526 0.003296 -0.035735 0.019826 -0.021216 0.003349 0.016206 -0.065737 0.147727 0.174783 0.166417 0.563487 0.163387 -0.095919 -0.443766 -0.080521 0.00000 -8.39028601e-01 -4.44893121e-02 1.90397914e+00 3.89611162e+02 9.44160350e+00 2.38364328e+02 -7.66898276e+00 1.82786185e+01 1.86170767e+02 -7.2427 -0.0017 0.0009 0.0017 0.6267 3.8431 11.9016 18.5765 23.5003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5363 16.9046 23.4517 30.0659 40.8432 48.2519 64.8896 71.3400 75.9860 95.6330 111.6095 129.0177 148.7554 166.2365 188.6586 200.5943 217.0025 225.9435 227.4240 233.2204 264.7983 280.8683 293.3252 312.0749 320.5910 328.9432 372.2724 380.8013 402.6122 426.4902 432.5855 452.5121 455.5710 457.9861 467.7801 480.6743 501.3758 535.0981 544.3739 552.4550 571.7821 613.4135 635.0461 636.4806 653.0141 659.6736 699.8111 722.8869 749.5998 771.7373 776.3128 782.9533 784.1266 798.4830 826.4047 829.7541 833.5056 844.8906 860.3885 861.9037 879.1886 884.0325 892.7741 912.5135 922.9329 927.2847 968.7609 971.4400 973.1194 980.4782 988.9559 1010.1047 1043.7584 1048.5741 1050.5273 1052.1269 1064.0149 1077.0674 1089.0649 1102.7564 1112.4251 1115.0382 1129.0791 1147.2413 1151.6022 1156.9433 1161.3167 1164.8085 1183.4921 1196.6989 1204.4297 1216.2344 1237.7804 1242.6967 1249.9609 1252.8973 1258.5893 1258.7508 1271.7159 1285.6708 1297.7161 1302.0157 1308.2548 1312.7242 1321.5164 1325.6854 1330.4767 1333.5257 1334.6033 1341.0288 1342.9832 1346.5923 1348.4213 1354.1121 1366.1989 1367.4319 1369.4228 1407.5084 1450.5211 1457.9355 1461.1177 1462.7968 1462.9296 1464.8761 1465.6056 1468.2308 1471.7147 1472.8832 1473.2904 1479.5932 1483.7162 1508.0742 1516.2118 1589.6295 1608.6604 1619.7938 1632.8992 2800.4454 2815.5771 2950.7023 2952.0074 2965.0381 2965.1355 2965.2992 2968.2940 2970.0404 2971.7156 2973.6491 2978.3580 2981.5480 3022.1783 3022.2836 3026.5976 3028.5430 3029.3830 3029.5531 3034.4279 3038.1629 3043.4692 3045.0133 3059.3353 3097.0918 3139.1091 3203.7825 3417.1529 3520.6142 3544.6959 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