Gaussian 09 GINC-KIMIK2026 CBGUSER 000209640 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.21209999999985 0 1 AuxInfo=1/0/N:22,10,11,21,17,20,18,19,14,15,7,16,8,6,9,12,5,13,4,2,3,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,16.3,18.3,22.1/rA:51O1NNNCCCCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s2s7;s2;s9;s9;s3;s1s3s4;s12;s12;s4;s16;s14;s15;s18s19;s17;s21;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17213.inp" -scrdir="/scratch/" chk=000209640.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209640 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 16 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 13 6 8 9 5 12 13 13 16 37 6 7 23 24 25 8 26 27 28 29 10 11 30 31 32 33 34 35 36 14 15 18 38 19 39 17 40 41 21 42 43 20 44 20 45 46 22 47 48 49 50 51 1.2235 1.4983 1.5022 1.5105 1.4965 1.4498 1.4276 1.4146 1.4872 1.0205 1.5534 1.5459 1.1254 1.1125 1.1064 1.5402 1.1026 1.1031 1.1061 1.1117 1.5375 1.5368 1.1218 1.0938 1.0979 1.0957 1.0965 1.094 1.0975 1.4055 1.405 1.3968 1.0895 1.3965 1.0906 1.5353 1.1184 1.1129 1.5337 1.1085 1.1086 1.3988 1.0897 1.3989 1.0898 1.0886 1.5269 1.1081 1.1073 1.0963 1.0958 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 5 5 12 13 13 16 3 3 3 6 6 7 2 2 2 5 5 24 5 5 5 8 8 26 2 2 2 7 7 28 2 2 2 10 10 11 9 9 9 31 31 32 9 9 9 34 34 35 3 3 14 1 1 3 12 12 18 12 12 19 4 4 4 17 17 40 16 16 16 21 21 42 14 14 20 15 15 20 18 18 19 17 17 17 22 22 47 21 21 21 49 49 50 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 9 9 12 13 13 16 37 37 6 7 23 7 23 23 5 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 10 11 30 11 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 3 4 4 18 38 38 19 39 39 17 40 41 40 41 41 21 42 43 42 43 43 20 44 44 20 45 45 19 46 46 22 47 48 47 48 48 49 50 51 50 51 51 105.0543 113.6142 113.0481 118.9778 116.6254 120.6082 117.1559 118.8918 114.2848 112.0806 113.9588 105.7933 105.6208 109.6911 109.7025 109.2116 106.326 112.7206 109.3074 112.8305 106.1554 105.371 110.8307 111.9807 111.7412 111.2826 105.76 108.6421 112.2695 106.3543 111.943 110.7027 106.7848 108.7127 109.3538 111.3699 109.5937 108.9679 108.824 111.1015 110.9 111.8802 107.7784 107.7781 107.2083 111.6481 111.0523 111.0263 107.6219 107.5425 107.7664 118.0704 121.3801 120.5399 120.4226 122.3699 117.1983 119.3323 120.0853 120.5822 119.4069 120.0275 120.5655 113.3729 108.5922 107.0205 109.6673 111.0636 106.8748 112.8966 108.8293 109.9004 109.7089 110.1852 105.0124 120.3729 119.7055 119.9216 120.3185 119.7205 119.961 120.0229 119.9942 119.9829 111.594 109.8774 110.1193 109.6677 109.5222 105.9001 111.6623 111.236 111.6673 107.3541 107.2593 107.4217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 13 13 13 5 5 13 13 5 5 12 12 16 16 37 37 13 13 13 37 37 37 3 3 3 7 7 7 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 26 26 26 27 27 27 2 2 2 11 11 11 30 30 30 2 2 2 10 10 10 30 30 30 3 3 15 15 3 3 14 14 12 12 38 38 12 12 39 39 4 4 4 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 14 14 44 44 15 15 45 45 17 17 17 47 47 47 48 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 5 24 25 5 24 25 7 28 29 7 28 29 10 11 30 10 11 30 6 7 23 6 7 23 14 15 14 15 1 4 1 4 1 3 1 3 17 40 41 17 40 41 2 24 25 2 24 25 2 24 25 8 26 27 8 26 27 8 26 27 2 28 29 2 28 29 2 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 18 38 18 38 19 39 19 39 20 44 20 44 20 45 20 45 21 42 43 21 42 43 21 42 43 22 47 48 22 47 48 22 47 48 19 46 19 46 18 46 18 46 49 50 51 49 50 51 49 50 51 -20.3449 97.4895 -146.5992 103.7148 -138.4508 -22.5395 25.5892 149.9438 -93.6085 -98.8293 25.5253 141.973 177.9608 58.3406 -61.9692 -62.4308 177.949 57.6392 51.4064 -68.4775 170.9196 -150.3599 89.7562 -30.8467 -101.512 79.6038 101.142 -77.7423 12.4551 -166.467 170.3124 -8.6097 18.6347 -162.4659 162.829 -18.2715 89.1599 -32.995 -148.0361 -56.6497 -178.8046 66.1542 -117.0195 127.036 9.1719 7.6227 -108.3218 133.8141 125.7785 9.8339 -108.0301 131.355 -107.6064 10.2305 7.8938 128.9323 -113.2308 -110.2544 10.7842 128.6211 -20.9291 -145.4769 95.5055 -141.3711 94.081 -24.9366 100.6499 -23.898 -142.9155 -174.1442 -54.2968 65.348 -54.6737 65.1738 -175.1815 64.3062 -175.8464 -56.2016 -67.7231 172.1595 52.2758 173.2009 53.0835 -66.8002 54.1322 -65.9852 174.1311 -179.8374 0.2876 -0.9434 179.1816 179.7344 -0.3663 0.8775 -179.2232 0.4389 -179.5699 -179.6867 0.3044 -0.3057 179.7662 179.7955 -0.1326 72.1661 -165.7741 -51.2865 -166.2793 -44.2195 70.2681 -48.3754 73.6844 -171.828 178.1535 56.2828 -59.9932 56.5894 -65.2813 178.4428 -58.5517 179.5776 63.3017 0.1246 -179.9237 -179.8665 0.0852 -0.1922 179.856 179.7357 -0.216 -60.3943 179.6937 59.6924 61.5973 -58.3147 -178.316 177.4082 57.4963 -62.505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 306 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 51 51 51 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= 18145 NPrTT= 90649 LenC2= 16020 LenP2D= 49813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 8.20D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00137 0.00277 0.00296 0.00311 0.00329 0.00379 0.00393 0.00411 0.00530 0.00634 0.00835 0.01200 0.01321 0.01450 0.01540 0.01871 0.02071 0.02093 0.02105 0.02114 0.02120 0.02123 0.02132 0.02288 0.02450 0.03380 0.03459 0.03531 0.04084 0.04224 0.04500 0.04725 0.04826 0.04843 0.05036 0.05164 0.05246 0.05311 0.05344 0.05416 0.05452 0.05484 0.05575 0.05641 0.05666 0.05777 0.05849 0.06114 0.06652 0.06851 0.07078 0.07855 0.08351 0.08494 0.08600 0.09294 0.09712 0.10564 0.12244 0.12312 0.13021 0.15469 0.15529 0.15678 0.15898 0.15939 0.15972 0.15996 0.16000 0.16003 0.16011 0.16026 0.16063 0.16087 0.16130 0.16215 0.16488 0.17110 0.19041 0.20656 0.21411 0.21733 0.21959 0.21998 0.22064 0.22188 0.22384 0.23742 0.24512 0.25266 0.25473 0.26098 0.26499 0.27088 0.27794 0.28448 0.29019 0.29199 0.29636 0.29771 0.29995 0.30285 0.31173 0.31611 0.31690 0.31860 0.32294 0.32476 0.32603 0.32737 0.32781 0.32823 0.32930 0.32955 0.33352 0.33414 0.33493 0.33854 0.33900 0.33965 0.34035 0.34110 0.34135 0.34190 0.34291 0.34404 0.34538 0.34748 0.34836 0.34858 0.34906 0.34980 0.35088 0.36334 0.37420 0.39147 0.41505 0.41749 0.43558 0.44637 0.44941 0.45618 0.45781 0.46844 0.53640 0.85796 RFO step: Lambda=-1.27254758D-08. 1 2 3 0.00576672 0.00001634 0.00000000 0.00001526 0.00001166 0.00001166 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 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 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2.09355 2.91970 2.09734 2.09263 2.67372 2.07050 2.67343 2.07047 2.07033 2.91802 2.09791 2.09642 2.09089 2.08947 2.09048 1.84237 2.01896 1.99653 2.10769 2.05837 2.11710 2.10959 2.08651 2.08375 2.01109 2.01532 1.82518 1.80660 1.88728 1.91617 1.78324 1.94682 1.95891 1.94578 1.93285 1.89537 1.82808 1.93064 1.93446 1.96336 1.92701 1.88100 1.84127 1.93727 1.92559 1.92139 1.96143 1.87784 1.92560 1.93525 1.91146 1.91975 1.88367 1.88694 1.92216 1.91772 1.95695 1.89616 1.87915 1.89022 1.95863 1.92004 1.91873 1.87882 1.89173 1.89432 2.10235 2.09802 2.08272 2.13320 2.13341 2.01657 2.09889 2.07732 2.10691 2.09974 2.07486 2.10855 1.98483 1.86720 1.88961 1.91035 1.91977 1.88925 1.98893 1.88737 1.89371 1.90722 1.92004 1.86210 2.09745 2.09069 2.09505 2.09650 2.09093 2.09575 2.09101 2.09604 2.09613 1.96741 1.90756 1.90826 1.91119 1.90656 1.85974 1.93714 1.94742 1.93508 1.88162 1.87701 1.88283 0.75812 2.83870 -1.31292 2.98442 -1.21819 0.91337 -0.54294 1.53786 -2.66539 -2.78267 -0.70187 1.37806 3.10752 0.97623 -1.10469 -1.02867 3.12323 1.04230 1.14010 -0.96642 -3.07393 -2.00959 2.16707 0.05956 -1.51529 1.64063 1.63468 -1.49258 -0.00021 -3.13931 3.13323 -0.00587 0.05485 -3.08924 3.10815 -0.03593 1.60718 -0.50415 -2.53673 -1.44627 2.72559 0.69301 -2.88627 1.31561 -0.79685 -0.66935 -2.75066 1.42007 1.36270 -0.71861 -2.83107 2.55476 -1.60886 0.47649 0.34050 2.46006 -1.73777 -1.67104 0.44852 2.53387 0.10757 -1.98373 2.20665 -1.99033 2.20155 0.10875 2.19085 0.09955 -1.99326 -3.10592 -1.01780 1.08523 -0.96552 1.12260 -3.05756 1.08940 -3.10567 -1.00265 -1.12256 3.06934 0.98418 3.02593 0.93464 -1.15051 0.97305 -1.11824 3.07979 -3.13799 -0.00893 -0.01060 3.11845 3.13723 0.00356 0.00980 -3.12386 0.00377 -3.14107 -3.12507 0.01327 -0.00217 3.13949 3.13135 -0.01018 1.11560 -3.04327 -1.02985 -3.08058 -0.95627 1.05715 -1.00699 1.11733 3.13074 3.13867 1.00912 -1.02039 1.02536 -1.10419 -3.13369 -1.01350 3.14014 1.11063 0.00396 -3.14079 -3.13438 0.00406 -0.00476 3.13999 3.13677 -0.00167 -1.04445 3.13970 1.04054 1.08304 -1.01599 -3.11515 3.11364 1.01461 -1.08456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.025126 0.005769 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.216128e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 13 6 8 9 5 12 13 13 16 37 6 7 23 24 25 8 26 27 28 29 10 11 30 31 32 33 34 35 36 14 15 18 38 19 39 17 40 41 21 42 43 20 44 20 45 46 22 47 48 49 50 51 1.2724 1.4831 1.4972 1.4873 1.4834 1.4444 1.4178 1.3912 1.472 1.02 1.5482 1.5606 1.1023 1.1023 1.1215 1.5555 1.1028 1.1037 1.1198 1.1034 1.5448 1.5441 1.1257 1.1051 1.1054 1.1042 1.1042 1.105 1.1054 1.4196 1.4197 1.4134 1.0952 1.4135 1.0955 1.5479 1.1036 1.1078 1.545 1.1099 1.1074 1.4149 1.0957 1.4147 1.0956 1.0956 1.5442 1.1102 1.1094 1.1064 1.1057 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 5 5 12 13 13 16 3 3 3 6 6 7 2 2 2 5 5 24 5 5 5 8 8 26 2 2 2 7 7 28 2 2 2 10 10 11 9 9 9 31 31 32 9 9 9 34 34 35 3 3 14 1 1 3 12 12 18 12 12 19 4 4 4 17 17 40 16 16 16 21 21 42 14 14 20 15 15 20 18 18 19 17 17 17 22 22 47 21 21 21 49 49 50 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 9 9 12 13 13 16 37 37 6 7 23 7 23 23 5 24 25 24 25 25 8 26 27 26 27 27 7 28 29 28 29 29 10 11 30 11 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 3 4 4 18 38 38 19 39 39 17 40 41 40 41 41 21 42 43 42 43 43 20 44 44 20 45 45 19 46 46 22 47 48 47 48 48 49 50 51 50 51 51 105.5051 115.6526 114.3952 120.7664 117.9325 121.2986 120.8593 119.554 119.3943 115.2181 115.4734 104.5639 103.5379 108.1291 109.7798 102.1839 111.5549 112.2161 111.4811 110.7485 108.5961 104.7509 110.591 110.8703 112.4775 110.4144 107.7671 105.467 110.9903 110.3452 110.0787 112.3959 107.6053 110.337 110.8728 109.5174 109.9838 107.9289 108.1238 110.1286 109.8799 112.128 108.6375 107.667 108.3036 112.2309 110.014 109.9213 107.6452 108.3882 108.54 120.4655 120.2007 119.3288 122.2236 122.2299 115.5463 120.257 119.0251 120.7138 120.3089 118.8804 120.8092 113.7271 106.9965 108.2519 109.4464 109.9992 108.2456 113.9584 108.1366 108.497 109.276 110.0151 106.6904 120.1773 119.7851 120.0374 120.1204 119.8023 120.0773 119.8045 120.0951 120.1002 112.7212 109.2977 109.3361 109.5015 109.2398 106.5553 110.9899 111.5796 110.8713 107.8092 107.5444 107.8777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 13 13 13 5 5 13 13 5 5 12 12 16 16 37 37 13 13 13 37 37 37 3 3 3 7 7 7 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 26 26 26 27 27 27 2 2 2 11 11 11 30 30 30 2 2 2 10 10 10 30 30 30 3 3 15 15 3 3 14 14 12 12 38 38 12 12 39 39 4 4 4 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 14 14 44 44 15 15 45 45 17 17 17 47 47 47 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 5 24 25 5 24 25 7 28 29 7 28 29 10 11 30 10 11 30 6 7 23 6 7 23 14 15 14 15 1 4 1 4 1 3 1 3 17 40 41 17 40 41 2 24 25 2 24 25 2 24 25 8 26 27 8 26 27 8 26 27 2 28 29 2 28 29 2 28 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 18 38 18 38 19 39 19 39 20 44 20 44 20 45 20 45 21 42 43 21 42 43 21 42 43 22 47 48 22 47 48 22 47 48 19 46 19 46 18 46 18 46 49 50 51 49 50 51 49 50 43.5491 162.7644 -75.1151 171.0465 -69.7382 52.3823 -31.4572 87.7318 -153.0735 -159.7093 -40.5203 78.6744 178.2212 56.1206 -63.1134 -58.8615 179.038 59.804 65.4481 -55.2807 -176.0156 -115.1113 124.1598 3.425 -86.7749 94.0401 93.8036 -85.3815 0.009 -179.851 179.4464 -0.4136 3.1343 -177.0057 178.0628 -2.0773 91.8611 -29.1111 -145.5689 -83.0753 155.9524 39.4947 -165.2213 75.5114 -45.5227 -38.1806 -157.4479 81.518 78.2487 -41.0185 -162.0527 146.0131 -92.5708 26.9082 19.1331 140.5492 -99.9718 -96.1258 25.2903 144.7693 6.6098 -113.183 126.8878 -113.557 126.6502 6.7209 126.0213 6.2285 -113.7008 -177.9008 -58.2662 62.234 -55.2777 64.3569 -175.1429 62.4683 -177.8971 -57.3969 -64.2928 175.88 56.4112 173.4007 53.5736 -65.8953 55.7756 -64.0516 176.4796 -179.8069 -0.5315 -0.6149 178.6606 179.7595 0.2135 0.5652 -178.9807 0.2213 -179.9689 -179.0417 0.768 -0.1214 179.8784 179.4157 -0.5845 63.9531 -174.3326 -58.9756 -176.456 -54.7417 60.6153 -57.6504 64.0639 179.4209 179.8384 57.8271 -58.4569 58.7563 -63.255 -179.539 -58.0649 179.9237 63.6398 0.2276 -179.9542 -179.5817 0.2365 -0.2774 179.9044 179.7228 -0.0954 -59.8546 179.8789 59.6063 62.0417 -58.2248 -178.4974 178.3862 58.1197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 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-0.75139 -0.04480 0.43722 0.38953 0.73821 -0.37613 -0.19961 -0.08636 0.04094 -0.06888 -0.06312 -0.06267 0.04856 0.29262 -0.00173 -0.22587 0.01065 -0.02947 -0.05069 -0.12734 -0.07444 -0.06099 -0.05238 0.02056 0.00214 -0.00002 -0.01521 0.00207 0.04290 -0.05304 -0.00287 0.00546 -0.05069 -0.05769 -0.01877 0.01110 -0.00013 0.09000 0.00419 0.00759 -0.10752 0.02264 0.00999 -0.02923 0.00253 -0.00136 0.00078 -0.00118 0.00325 0.00295 -0.00301 -0.00671 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.7097 4.3070 -0.3177 4.3766 -134.5235 -137.0652 -130.8278 1.1961 -6.1671 1.3095 -0.3847 -2.9264 3.3110 1.1961 -6.1671 1.3095 107.3835 72.8377 27.6946 -14.1193 15.0318 27.5926 3.0376 16.3224 1.4055 7.6986 -7595.7969 -2122.4784 -1139.4184 23.4990 141.7313 148.6486 193.0292 133.7564 183.7857 -1666.9712 -1480.4786 -536.3799 37.5807 19.4002 40.9134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.21209999999985 AuxInfo=1/0/N:22,10,11,21,17,20,18,19,14,15,7,16,8,6,9,12,5,13,4,2,3,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,16.3,18.3,22.1/rA:51O1NNNCCCCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s2s7;s2;s9;s9;s3;s1s3s4;s12;s12;s4;s16;s14;s15;s18s19;s17;s21;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3537021 0.1498425 0.1306963 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= 269 269 269 269 269 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18145 NPrTT= 90649 LenC2= 15618 LenP2D= 47875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 9.13D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 270 270 271 271 271 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -941.002197768421 -941.019582323000 -0.017384554579 -941.343533265343 -0.323950942343 -941.153806169726 0.189727095617 -941.471314731709 -0.317508561983 -941.505168442240 -0.033853710530 -941.506270197364 -0.001101755125 -941.506429271687 -0.000159074323 -941.506448824767 -0.000019553080 -941.506734113317 -0.000285288550 -941.506733257099 0.000000856218 -941.506734962903 -0.000001705804 -941.506735026691 -0.000000063788 -941.506735057635 -0.000000030944 -941.506735060376 -0.000000002741 -941.506735060657 -0.000000000281 -941.506735060716 -0.000000000060 -941.506735060663 0.000000000054 -941.506735061 18 9.371973549369e+02 -6.030220076210e+03 2.231320388293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.79200622e-01 1.69449530e+00 -1.25009744e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 7 7 7 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 0.011279043 -0.062880396 0.010560978 0.004719245 0.017018199 0.004656031 0.006355922 0.003956838 0.008831849 0.001602058 -0.009893458 -0.008153877 0.013258810 -0.008619873 -0.007728636 -0.008113646 -0.012246453 -0.008551490 0.000179129 -0.003525094 0.009488853 -0.011045362 -0.010772295 -0.002620224 -0.002777734 -0.002631577 -0.000863048 -0.000223406 -0.000188686 0.000205162 0.001113081 -0.000591936 -0.000876132 0.007385702 -0.019684194 -0.003620376 -0.012482415 0.056954230 -0.008785522 0.000878167 -0.001738180 -0.002519420 0.000386257 -0.003454024 0.006181609 -0.003418517 -0.006448332 0.013993239 0.001624067 -0.003290721 0.000373741 0.001569458 0.007528645 -0.010694324 -0.002858704 0.006159005 0.009846135 -0.001963606 0.010348420 -0.000773200 0.000513723 0.000948465 0.000857733 0.001901523 0.004442600 -0.003894960 -0.001961131 0.014589353 0.002454354 0.004141566 0.001004521 0.001658322 -0.002016060 -0.003173461 0.004930696 0.000127123 -0.001097463 0.000159915 -0.000231699 -0.000160334 -0.002966696 0.001396012 -0.001879727 -0.003794153 0.002316238 0.000650052 0.003128080 -0.003445875 -0.000470655 -0.001953526 -0.000401737 0.007877202 -0.000184982 -0.001504098 -0.003729760 -0.003899735 -0.001511898 0.000966860 0.005344555 0.003010607 0.002454378 -0.002681139 -0.001126368 0.007411116 0.001035174 -0.004093641 -0.004447746 -0.000779147 -0.005036537 0.003263327 0.001585852 0.001436034 -0.003322363 -0.001715257 0.002180672 0.000249996 0.001705972 -0.004418432 0.009501257 -0.003612513 0.000867180 -0.001702876 -0.003448526 0.001733477 0.001526532 0.001164981 -0.001707866 0.000594627 0.001086645 0.000376832 0.002321335 -0.003525806 -0.000923259 0.002179716 0.003286611 -0.000703187 0.004685740 -0.000222941 0.000530411 -0.000693953 0.001163389 -0.001811530 0.000831429 -0.000938221 0.004986812 -0.003683587 0.001922074 0.002029812 0.005945504 -0.002786748 -0.004122255 -0.003082200 -0.004031350 0.062880396 0.008672809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -941.530914651010 -941.530942477806 -0.000027826796 -941.531186388399 -0.000243910592 -941.531185852257 0.000000536141 -941.531186999490 -0.000001147233 -941.531187100549 -0.000000101059 -941.531187171889 -0.000000071340 -941.531187174945 -0.000000003056 -941.531187174968 -0.000000000023 -941.531187174971 -0.000000000003 -941.531187175 10 9.366137726229e+02 -5.886035948085e+03 2.159587996745e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114891. IVT= 253840 IEndB= 253840 NGot= 939524096 MDV= 187267886 LenX= 187267886 LenY= 187190161 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.711060 -14.018588 -14.007643 -13.976993 -10.007870 -9.956095 -9.925514 -9.923256 -9.923004 -9.922817 -9.921810 -9.921447 -9.921166 -9.921152 -9.909363 -9.906379 -9.889048 -9.887223 -9.884198 -9.879379 -9.875565 -9.874976 -0.941655 -0.857419 -0.836893 -0.822742 -0.782433 -0.718775 -0.707798 -0.691478 -0.685122 -0.661030 -0.652500 -0.637859 -0.606344 -0.578642 -0.566416 -0.563473 -0.544593 -0.532972 -0.510714 -0.504160 -0.501770 -0.490476 -0.459591 -0.446743 -0.431464 -0.425754 -0.421982 -0.404397 -0.397486 -0.394472 -0.389756 -0.383259 -0.380332 -0.375690 -0.368866 -0.359111 -0.354207 -0.347285 -0.340870 -0.338927 -0.331600 -0.330336 -0.325104 -0.321797 -0.318751 -0.314682 -0.309955 -0.304597 -0.296067 -0.291899 -0.283569 -0.281581 -0.279007 -0.277028 -0.274073 -0.244573 -0.243389 -0.200260 -0.196438 -0.189663 -0.154267 -0.058595 -0.054845 0.020458 0.062710 0.072556 0.078658 0.081441 0.091848 0.098015 0.099545 0.101686 0.104462 0.111891 0.117453 0.119729 0.123185 0.125494 0.127782 0.130365 0.135170 0.141421 0.146189 0.149661 0.153524 0.158159 0.161664 0.162712 0.165147 0.168881 0.171382 0.174811 0.177382 0.181473 0.187370 0.189467 0.193376 0.199168 0.203347 0.206685 0.212265 0.218924 0.220655 0.222623 0.228717 0.231612 0.234097 0.235609 0.246162 0.255302 0.258879 0.268776 0.270211 0.273077 0.278623 0.281607 0.287009 0.289789 0.295723 0.300444 0.302418 0.306373 0.311602 0.318629 0.324951 0.334482 0.335259 0.342420 0.344578 0.348820 0.355186 0.356075 0.362801 0.373235 0.375110 0.379128 0.386198 0.387565 0.390177 0.396021 0.401111 0.409167 0.416363 0.421360 0.425976 0.431076 0.433900 0.437361 0.449798 0.458656 0.461579 0.469636 0.477937 0.485689 0.497768 0.504308 0.510986 0.516485 0.526250 0.535951 0.551512 0.566630 0.583885 0.586903 0.598197 0.603942 0.623501 0.637476 0.647106 0.649975 0.674999 0.699074 0.706650 0.709344 0.745647 0.752219 0.777545 0.805060 0.834794 0.842961 0.861738 0.862967 0.875724 0.882220 0.887342 0.903058 0.912404 0.915858 0.924979 0.930617 0.945036 0.960469 0.982843 1.003114 1.012706 1.015718 1.020263 1.029473 1.036168 1.038537 1.054882 1.059218 1.065087 1.083697 1.090118 1.091961 1.100427 1.111265 1.115990 1.122127 1.135596 1.141803 1.146560 1.167203 1.173522 1.212340 1.216436 1.232943 1.242343 1.257667 1.268164 1.285701 1.289900 1.307841 1.335811 1.352894 1.368034 1.405063 1.489033 1.502805 1.522619 1.589864 1.650220 1.736236 22.304440 22.424661 22.489854 22.499623 22.531224 22.547091 22.572547 22.594117 22.609707 22.622415 22.643287 22.648461 22.652798 22.659397 22.668592 22.674189 22.711170 22.764023 31.519678 31.562180 31.580846 41.585553 29.117914 22.045791 22.045692 22.048801 15.959678 15.955999 15.958185 15.956183 15.955200 15.956382 15.954483 15.954521 15.959058 15.960696 15.958347 15.956886 15.959071 15.956567 15.957944 15.957791 15.956388 15.956444 2.287025 2.007515 1.768436 1.938797 1.567595 1.418490 1.409579 1.607366 1.672549 1.529724 1.442009 1.533746 1.383111 1.578525 1.534086 1.457871 1.505861 1.450798 1.325462 1.349675 1.458280 1.312780 1.215520 1.175129 1.137163 1.252795 1.215263 1.268817 1.067136 1.101324 1.176378 1.118166 1.217028 1.207845 1.203041 1.182815 1.186518 1.317034 1.580254 1.118877 1.130814 1.185465 1.217360 1.595474 1.363807 1.189468 1.280469 1.394415 1.357983 1.348819 1.211627 1.352948 1.128843 1.185087 1.275438 1.234449 1.169487 2.080146 2.257360 1.932827 1.646199 1.467789 1.392278 2.281218 1.313027 1.409163 1.456023 1.339148 1.054057 1.184284 1.343462 1.161616 1.162912 1.109987 1.153356 1.152337 1.311781 1.146733 1.147015 1.090564 1.135859 1.258489 1.338577 1.147937 1.246606 1.434535 1.499007 1.315326 1.301912 1.638287 1.233339 0.983597 0.912103 1.283265 1.426826 1.268532 1.378296 1.428452 1.025805 1.195765 1.194771 1.297696 1.347565 1.239252 1.539426 1.354096 1.345571 1.464903 1.565444 1.500124 1.330600 1.607288 1.379948 1.352473 1.588442 1.517347 1.458623 1.534425 1.432470 1.716330 1.522943 1.399737 1.348070 1.484737 1.712339 1.586281 1.701454 1.690453 1.668214 1.815581 1.685462 1.646479 1.676051 1.900831 1.698247 1.730019 1.839234 1.704338 1.881266 1.994180 1.849468 1.904622 2.065722 2.239142 2.022988 2.597173 2.019702 2.710268 2.226525 2.492047 2.374992 2.157755 2.346531 1.994093 2.377628 2.150489 2.016840 2.231540 2.029429 2.341968 1.927739 1.935270 2.029211 1.936663 2.092120 3.155714 1.947555 2.201280 1.941551 1.963012 2.135018 2.618783 2.329970 2.251423 2.336556 2.258190 2.630818 2.532523 2.723701 2.709868 2.677529 2.758526 2.787584 2.800327 2.835236 2.933457 2.816487 2.901955 2.983896 2.817861 2.995990 2.922553 2.843578 3.009490 2.973788 2.950120 2.834824 2.799056 2.948539 2.999492 2.846607 2.724136 2.658053 2.822045 2.858809 2.599273 2.701456 2.598187 2.604439 2.634517 2.622897 2.669575 2.614883 2.545605 2.602646 2.623732 2.838175 2.798914 2.814850 2.769477 2.836527 2.766423 2.919184 2.684784 2.808062 2.817760 2.825803 3.075141 3.390156 3.841488 3.106014 3.976683 3.505708 5.160737 57.406292 57.395858 57.409174 57.412550 57.406799 57.406349 57.415275 57.404492 57.407883 57.394133 57.384298 57.388532 57.397409 57.390838 57.378372 57.388852 57.376448 57.383070 80.073828 80.072145 80.071975 105.844224 9.366137726229D+02 PT27907.500S 2017-11-12T03:16:48.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13240 0.85930 0.96525 0.83809 1.27376 1.05808 1.09366 0.43385 0.22079 0.39649 1.15955 0.83068 0.84380 0.76112 1.05870 0.94898 0.96026 0.26599 0.11683 0.15262 1.15917 0.83100 0.80632 0.79543 0.94288 0.92702 1.21064 0.14502 0.05030 0.45182 1.15922 0.83108 0.82538 0.73922 0.94164 0.97345 1.17534 0.13818 0.13857 0.46067 1.17442 0.81401 0.73312 0.58176 0.82559 0.87690 0.87066 0.03096 0.14232 0.03945 1.17433 0.81405 0.72911 0.67561 0.80280 0.93801 0.89295 0.07795 0.23517 0.13607 1.17428 0.81413 0.72522 0.63033 0.85882 0.93130 0.88387 0.07308 0.26590 0.14676 1.17434 0.81415 0.73267 0.62723 0.89560 0.92532 0.80783 0.11450 0.20570 0.10562 1.17442 0.81410 0.73460 0.54356 0.89531 0.78377 0.88984 0.06463 0.02600 0.04673 1.17423 0.81424 0.72701 0.68679 0.87910 0.92430 0.91625 0.15903 0.22501 0.21467 1.17423 0.81424 0.72717 0.68768 0.92517 0.92158 0.87401 0.22436 0.22224 0.14747 1.17437 0.81394 0.75898 0.37417 0.81482 0.82566 0.93819 0.22198 -0.12259 -0.15844 1.17444 0.81434 0.78992 0.15844 0.85704 0.86951 0.78620 0.09250 0.05337 0.16409 1.17438 0.81397 0.75460 0.53682 0.77094 0.92760 0.92599 0.24014 0.07705 0.18561 1.17437 0.81395 0.75582 0.52447 0.76760 0.92763 0.93224 0.21875 0.03817 0.16641 1.17433 0.81424 0.72949 0.65117 0.77259 0.94713 0.90522 0.07058 0.22062 0.12552 1.17430 0.81423 0.72708 0.59910 0.90937 0.87673 0.87767 0.16714 0.11065 0.09309 1.17439 0.81412 0.75606 0.51912 0.76539 0.92236 0.93465 0.21900 0.00946 0.09382 1.17438 0.81409 0.75510 0.52816 0.76699 0.92290 0.93342 0.24042 0.02754 0.07635 1.17439 0.81414 0.75600 0.53122 0.76615 0.94254 0.91137 0.22535 0.14345 -0.02355 1.17429 0.81430 0.72597 0.59147 0.89888 0.87826 0.88481 0.14714 0.12565 0.09821 1.17422 0.81435 0.72628 0.67671 0.90968 0.92351 0.88650 0.20207 0.22926 0.15762 0.50393 0.21412 0.51500 0.24790 0.51457 0.26240 0.51422 0.22708 0.51775 0.27104 0.51627 0.27974 0.51564 0.26244 0.51522 0.27664 0.51512 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13249 0.85923 0.96829 0.85820 1.28521 1.01379 1.08946 0.45240 0.23758 0.41625 1.15945 0.83081 0.83367 0.77006 0.89233 1.21454 0.89177 0.05348 0.37866 0.05972 1.15910 0.83111 0.80169 0.77271 0.94150 0.93475 1.22518 0.14261 0.04137 0.45831 1.15910 0.83122 0.81724 0.71111 0.94216 0.98198 1.20032 0.10908 0.16230 0.49022 1.17437 0.81397 0.73057 0.58713 0.78131 0.94251 0.86227 0.02346 0.17578 0.05534 1.17434 0.81412 0.73125 0.64286 0.80022 0.91536 0.91668 0.05319 0.18173 0.16253 1.17427 0.81415 0.72224 0.64079 0.84261 0.93100 0.89316 0.07483 0.23516 0.17223 1.17435 0.81419 0.73158 0.62685 0.90471 0.92570 0.79127 0.12639 0.20996 0.05904 1.17441 0.81418 0.73491 0.52764 0.83049 0.89801 0.84217 0.00612 0.14261 0.01016 1.17425 0.81429 0.72554 0.69985 0.87436 0.91530 0.91751 0.15837 0.22541 0.21656 1.17425 0.81429 0.72564 0.69761 0.91801 0.92123 0.86857 0.21496 0.23714 0.15084 1.17438 0.81398 0.75615 0.40329 0.80881 0.82773 0.93215 0.23615 -0.11135 -0.13264 1.17448 0.81440 0.78982 0.13935 0.85370 0.85955 0.78206 0.10749 0.05142 0.16691 1.17442 0.81399 0.75624 0.53816 0.75212 0.91726 0.93571 0.24297 0.01583 0.19026 1.17442 0.81400 0.75550 0.53877 0.75344 0.92922 0.92359 0.24438 0.07379 0.14365 1.17432 0.81426 0.73157 0.63778 0.80653 0.91951 0.90466 0.08668 0.19207 0.12808 1.17432 0.81425 0.72759 0.60255 0.91161 0.87341 0.86800 0.16499 0.11091 0.08596 1.17442 0.81414 0.75551 0.53125 0.75320 0.92174 0.92935 0.24493 0.05470 0.04438 1.17442 0.81414 0.75575 0.52945 0.75295 0.91231 0.93857 0.24471 -0.01558 0.11305 1.17443 0.81417 0.75619 0.53992 0.75072 0.93927 0.91025 0.24110 0.13443 -0.02517 1.17431 0.81431 0.72520 0.60057 0.90461 0.87579 0.86960 0.17016 0.13205 0.08392 1.17426 0.81437 0.72517 0.68572 0.90979 0.91641 0.87270 0.21568 0.22622 0.14720 0.50868 0.18767 0.51786 0.24209 0.51260 0.29929 0.51552 0.24757 0.51618 0.24792 0.51291 0.30648 0.51874 0.25827 0.51283 0.31789 0.51052 0.28285 0.50809 0.26798 0.51416 0.25790 0.51406 0.26148 0.51054 0.28218 0.50795 0.26590 0.49388 0.18797 0.51324 0.23010 0.51279 0.22523 0.50904 0.23592 0.51486 0.28509 0.51225 0.29780 0.51146 0.26589 0.51519 0.25255 0.51512 0.25239 0.51522 0.25161 0.51403 0.29766 0.51425 0.28584 0.51061 0.28024 0.51138 0.27549 0.51057 0.27630 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 O N N N 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 -0.312886 -0.084474 -0.308334 -0.404732 -0.146716 -0.392293 -0.500447 -0.364037 0.019308 -0.721440 -0.722533 0.291352 0.260831 -0.336952 -0.350751 -0.395469 -0.333590 -0.223630 -0.219783 -0.235320 -0.350519 -0.687518 0.303653 0.240055 0.188108 0.236915 0.235900 0.180611 0.222987 0.169282 0.206636 0.223929 0.227934 0.224464 0.207281 0.226145 0.318150 0.256651 0.261986 0.255047 0.200048 0.189948 0.222654 0.232252 0.232492 0.233177 0.188306 0.199906 0.209147 0.213135 0.213134 0.00000 2.12931429e-01 1.98685375e+00 2.47349932e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5412 5.0501 0.6287 5.1178 -127.0027 -138.9210 -127.3285 2.5544 1.4344 2.1470 4.0813 -7.8370 3.7556 2.5544 1.4344 2.1470 20.9078 52.3894 3.4376 6.9347 -16.6306 -3.4142 -4.5692 5.6631 1.5594 7.0220 -8009.8415 -2212.3573 -1858.4236 -323.9543 30.7917 -171.5920 -266.8915 -4.5763 -275.0926 -1804.5929 -1684.5203 -656.2033 -123.1493 -10.7967 -57.6193 0 -941.5311872 6.231E-9 6.264E-6 3.0343756,-5.8265906,2.792215,1.8991693,1.066424,1.5962178 C01 [X(C18H29N3O1)] 0.2129314 1.9868537 0.2473499 @ 0.000000742 0.000001613 -0.000004698 -0.000020233 0.000013866 0.000016978 0.000006334 0.000000520 0.000000030 -0.000004018 -0.000005650 -0.000007641 -0.000008483 -0.000005639 0.000010231 0.000007118 -0.000002645 -0.000009662 -0.000005294 0.000020871 0.000000582 0.000023895 -0.000017414 -0.000025742 -0.000004787 -0.000002637 -0.000018009 0.000005128 -0.000000206 -0.000004475 0.000003403 0.000003493 0.000010715 0.000000602 0.000002363 0.000005908 -0.000004917 -0.000001970 0.000011142 0.000004192 0.000002839 -0.000004228 -0.000005278 -0.000006720 -0.000001470 0.000001363 -0.000002339 0.000008151 0.000004512 0.000002414 0.000010279 0.000002271 -0.000002010 -0.000003058 -0.000001621 0.000006559 -0.000001407 -0.000001975 -0.000003309 0.000004699 0.000005075 0.000000075 -0.000003252 -0.000000160 0.000002687 0.000006653 0.000003303 -0.000000165 -0.000001992 -0.000001654 -0.000002853 0.000005987 -0.000003552 0.000003516 -0.000000907 -0.000007941 -0.000007839 -0.000005613 -0.000004065 -0.000002253 -0.000002139 -0.000004114 0.000001379 -0.000001663 0.000007128 -0.000000455 0.000002993 0.000002356 0.000003949 -0.000006330 0.000001401 0.000002785 -0.000008836 -0.000001057 0.000001664 -0.000006727 -0.000003439 0.000003704 -0.000010742 0.000006190 0.000002995 -0.000000435 0.000000639 0.000000209 -0.000006493 0.000003106 0.000002841 -0.000010071 -0.000003826 -0.000000235 -0.000000638 0.000000169 -0.000000148 0.000002016 -0.000002705 0.000000350 0.000001114 -0.000006926 0.000001629 0.000003127 0.000000845 -0.000005162 0.000005620 -0.000001407 -0.000001799 0.000001592 0.000001316 -0.000001516 0.000001814 0.000001042 0.000000301 0.000001880 -0.000002054 -0.000001953 0.000001423 0.000000137 -0.000000187 0.000001804 -0.000001104 -0.000002480 0.000007398 -0.000001432 -0.000001431 0.000006526 0.000002389 -0.000001980 0.000006682 0.000003817 -0.000001267 0.000006487 0.000003568 -0.000000361 0.000004396 274.21209999999985 AuxInfo=1/0/N:22,10,11,21,17,20,18,19,14,15,7,16,8,6,9,12,5,13,4,2,3,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,16.3,18.3,22.1/rA:51O1NNNCCCCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s2s7;s2;s9;s9;s3;s1s3s4;s12;s12;s4;s16;s14;s15;s18s19;s17;s21;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000209640 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.21209999999985 0 1 AuxInfo=1/0/N:22,10,11,21,17,20,18,19,14,15,7,16,8,6,9,12,5,13,4,2,3,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,16.3,18.3,22.1/rA:51O1NNNCCCCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s2s7;s2;s9;s9;s3;s1s3s4;s12;s12;s4;s16;s14;s15;s18s19;s17;s21;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19562.inp" -scrdir="/scratch/" chk=000209640-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 000209640 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 16 14 14 14 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 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000053 0.072696 0.024266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.427955e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1848.3030108216 278 644 278 83 83 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 51 51 51 1.00e+00 60 F C18H29N3O 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 0 274.21209999999985 AuxInfo=1/0/N:22,10,11,21,17,20,18,19,14,15,7,16,8,6,9,12,5,13,4,2,3,1/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,16.3,18.3,22.1/rA:51O1NNNCCCCCCCC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s5;s2s7;s2;s9;s9;s3;s1s3s4;s12;s12;s4;s16;s14;s15;s18s19;s17;s21;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3537021 0.1498425 0.1306963 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= 18145 NPrTT= 90649 LenC2= 15618 LenP2D= 47875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 9.13D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 266 267 268 268 270 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -941.033409514542 -941.182765011169 -0.149355496627 -941.273646695708 -0.090881684539 -939.427848278013 1.845798417695 -941.339773507326 -1.911925229313 -941.492255154280 -0.152481646954 -941.526061934227 -0.033806779947 -941.530013356391 -0.003951422164 -941.530795486991 -0.000782130600 -941.530825169416 -0.000029682425 -941.531151934015 -0.000326764599 -941.531150811919 0.000001122096 -941.531152943850 -0.000002131931 -941.531152971961 -0.000000028112 -941.531153102000 -0.000000130039 -941.531153107658 -0.000000005658 -941.531153107815 -0.000000000157 -941.531153107866 -0.000000000051 -941.531153107870 -0.000000000004 -941.531153108 19 9.366139355050e+02 -5.886036580533e+03 2.159588481098e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115359. IVT= 254308 IEndB= 254308 NGot= 939524096 MDV= 187267418 LenX= 187267418 LenY= 187189693 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= 38781 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523304 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762875869. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.27D+02 5.93D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 7.12D+01 2.15D+00. 153 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 2.81D-01 6.13D-02. 153 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 6.17D-05 5.57D-04. 75 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 7.53D-09 8.46D-06. 5 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 7.97D-13 5.64D-08. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 5.08D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 694 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.764 -8.177 222.863 -1.934 6.525 198.887 310.540 -23.002 406.732 -5.122 26.431 365.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5832.400S 2017-11-12T03:53:05.000+01:00 -18.71105 -14.01855 -14.00764 -13.97700 -10.00785 -9.95608 -9.92551 -9.92325 -9.92300 -9.92281 -9.92180 -9.92144 -9.92117 -9.92116 -9.90937 -9.90638 -9.88904 -9.88723 -9.88420 -9.87938 -9.87557 -9.87498 -0.94165 -0.85741 -0.83689 -0.82274 -0.78243 -0.71877 -0.70780 -0.69147 -0.68511 -0.66103 -0.65250 -0.63786 -0.60635 -0.57864 -0.56641 -0.56347 -0.54459 -0.53297 -0.51071 -0.50416 -0.50177 -0.49048 -0.45959 -0.44674 -0.43146 -0.42575 -0.42198 -0.40439 -0.39748 -0.39447 -0.38975 -0.38326 -0.38033 -0.37569 -0.36886 -0.35911 -0.35420 -0.34728 -0.34086 -0.33892 -0.33160 -0.33034 -0.32511 -0.32179 -0.31875 -0.31468 -0.30996 -0.30460 -0.29607 -0.29190 -0.28357 -0.28158 -0.27901 -0.27703 -0.27408 -0.24456 -0.24338 -0.20025 -0.19643 -0.18965 -0.15427 -0.05858 -0.05484 0.02046 0.06272 0.07256 0.07865 0.08144 0.09185 0.09803 0.09955 0.10169 0.10447 0.11189 0.11747 0.11974 0.12319 0.12551 0.12779 0.13037 0.13517 0.14142 0.14618 0.14966 0.15352 0.15817 0.16167 0.16272 0.16515 0.16888 0.17138 0.17481 0.17738 0.18148 0.18738 0.18948 0.19337 0.19917 0.20334 0.20669 0.21227 0.21893 0.22065 0.22262 0.22871 0.23161 0.23409 0.23562 0.24618 0.25532 0.25889 0.26878 0.27023 0.27308 0.27863 0.28161 0.28700 0.28978 0.29572 0.30043 0.30243 0.30639 0.31160 0.31864 0.32495 0.33450 0.33527 0.34242 0.34462 0.34883 0.35519 0.35610 0.36283 0.37324 0.37513 0.37911 0.38621 0.38755 0.39016 0.39602 0.40112 0.40918 0.41639 0.42136 0.42602 0.43108 0.43392 0.43737 0.44981 0.45866 0.46159 0.46966 0.47793 0.48569 0.49777 0.50431 0.51101 0.51651 0.52623 0.53596 0.55152 0.56658 0.58390 0.58691 0.59823 0.60397 0.62353 0.63748 0.64705 0.65007 0.67499 0.69908 0.70666 0.70935 0.74564 0.75222 0.77758 0.80506 0.83479 0.84296 0.86176 0.86297 0.87574 0.88221 0.88735 0.90305 0.91241 0.91587 0.92498 0.93064 0.94505 0.96049 0.98283 1.00313 1.01271 1.01572 1.02028 1.02949 1.03616 1.03853 1.05490 1.05922 1.06509 1.08369 1.09011 1.09197 1.10043 1.11126 1.11599 1.12214 1.13560 1.14181 1.14656 1.16721 1.17353 1.21233 1.21644 1.23295 1.24235 1.25767 1.26817 1.28570 1.28990 1.30783 1.33582 1.35292 1.36805 1.40509 1.48905 1.50293 1.52263 1.58989 1.65023 1.73625 22.30445 22.42468 22.48985 22.49963 22.53123 22.54710 22.57254 22.59412 22.60971 22.62242 22.64328 22.64847 22.65279 22.65940 22.66860 22.67419 22.71117 22.76403 31.51968 31.56218 31.58088 41.58557 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 O N N N 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 -0.313025 -0.084357 -0.308661 -0.404646 -0.146889 -0.392138 -0.500322 -0.364181 0.019011 -0.721290 -0.722524 0.291593 0.261171 -0.336930 -0.350931 -0.395461 -0.333756 -0.223614 -0.219736 -0.235350 -0.350429 -0.687548 0.303671 0.240014 0.188118 0.236906 0.235875 0.180683 0.222994 0.169335 0.206607 0.223899 0.227914 0.224493 0.207272 0.226150 0.318166 0.256618 0.261981 0.255073 0.200036 0.189972 0.222707 0.232259 0.232472 0.233174 0.188288 0.199911 0.209143 0.213144 0.213136 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 O N N N C C C C C C C C C C C C C C C C C C -0.313025 -0.084357 -0.308661 -0.086479 0.156783 0.035994 -0.027542 0.039496 0.188346 -0.062870 -0.064609 0.291593 0.261171 -0.080312 -0.088949 0.059648 0.078923 0.008645 0.012736 -0.002176 0.037769 -0.052125 0.00000 -3.71807036e-01 1.73832732e+00 9.44977741e-01 2.29763623e+02 -8.17682403e+00 2.22863379e+02 -1.93366515e+00 6.52522067e+00 1.98886786e+02 -10.6544 -5.3154 0.0002 0.0005 0.0008 1.3958 6.2452 21.6608 25.9414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.5062 20.8685 25.8005 35.2053 45.9585 56.1387 65.6459 77.8137 86.5976 93.6928 99.2550 126.6427 149.4786 167.0995 197.6417 217.0410 231.2701 237.9617 247.4049 255.3971 289.3544 295.9636 305.3019 340.8420 371.4977 407.3095 411.9935 428.0590 455.6816 465.9218 483.8330 499.4552 520.0031 532.1917 575.1286 614.5583 641.6475 672.7679 703.1096 709.1328 734.1486 756.0609 776.3444 804.0236 826.8687 834.1207 845.7565 855.4768 884.0903 897.6249 919.5256 928.8890 933.1118 948.1501 969.4458 975.0518 979.9876 985.1453 992.0908 998.1217 999.7004 1022.7709 1027.1829 1050.1257 1071.7857 1080.0873 1082.2728 1098.0809 1114.9202 1119.0612 1134.4863 1163.6364 1167.5438 1168.3922 1171.5623 1177.0799 1177.7442 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