Gaussian 09 GINC-KIMIK2070 CBGUSER 000197532 EM64L-G09RevD.01 8-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 354.20909999999975 0 1 AuxInfo=1/0/N:20,18,22,19,13,21,16,11,14,10,15,25,24,17,12,27,26,23,9,8,7,5,6,3,4,1,2/CRV:9.3,11.3,15.3,16.3,17.3,18.3,21.2,23.1,25.1,27.1/rA:54OO1OO1OO1N2NNCCC3CC3C3CCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s10;s11;s12s14;s13;s7s16;s15;s14;s18;s19;s20;s1s2s17;s8s21;s9s22;s3s4s24;s5s6s25;s10;s11;s11;s13;s13;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s8;s8;s1;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19532.inp" -scrdir="/scratch/" chk=000197532.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000197532 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 25 25 23 50 23 26 53 26 27 54 27 12 17 24 48 49 25 51 52 11 12 13 28 14 29 30 15 16 31 32 15 19 18 17 33 34 23 35 20 36 37 21 38 39 22 40 41 24 42 43 25 44 45 26 46 27 47 1.3764 0.9936 1.2052 1.3738 0.995 1.208 1.3732 0.9954 1.2065 1.288 1.4756 1.4747 1.0163 1.0222 1.4807 1.019 1.0248 1.546 1.5359 1.5293 1.118 1.5191 1.1025 1.1048 1.4878 1.5364 1.1073 1.1056 1.3544 1.4906 1.4888 1.5471 1.1114 1.106 1.528 1.1306 1.5394 1.112 1.1124 1.5364 1.11 1.1163 1.5309 1.1161 1.1082 1.5394 1.1079 1.1097 1.5417 1.1123 1.1103 1.5365 1.1413 1.5334 1.1281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 26 27 12 24 24 48 25 25 51 11 11 11 12 12 13 10 10 10 14 14 29 7 7 10 10 10 10 16 16 31 11 11 15 12 12 14 13 13 13 17 17 33 7 7 7 16 16 23 15 15 15 20 20 36 14 14 14 21 21 38 18 18 18 22 22 40 19 19 19 24 24 42 20 20 20 25 25 44 1 1 2 8 8 8 21 21 26 9 9 9 22 22 27 3 3 4 5 5 6 1 3 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 50 53 54 17 48 49 49 51 52 52 12 13 28 13 28 28 14 29 30 29 30 30 10 15 15 16 31 32 31 32 32 15 19 19 14 18 18 17 33 34 33 34 34 16 23 35 23 35 35 20 36 37 36 37 37 21 38 39 38 39 39 22 40 41 40 41 41 24 42 43 42 43 43 25 44 45 44 45 45 2 17 17 21 26 46 26 46 46 22 27 47 27 47 47 4 24 24 6 25 25 112.9593 112.896 112.8488 119.472 111.6694 110.9933 108.5986 110.8896 111.59 106.1744 103.4941 117.0736 109.2206 108.8461 108.39 109.4072 104.0633 111.9462 111.9503 111.8776 110.7337 106.3884 126.7222 125.7792 107.1485 108.5807 110.7472 110.7814 110.411 110.1888 106.1294 112.2687 119.8243 127.8981 109.2148 121.9438 128.8351 111.8839 109.1737 110.1789 110.0472 109.4952 105.8862 117.5022 106.2301 105.4152 108.9376 109.6261 108.8118 110.7535 110.0983 109.7802 110.1961 109.7393 106.1702 112.8387 109.9628 110.2608 109.2533 108.9784 105.2617 111.0449 109.0427 109.7381 110.1756 111.0205 105.6644 111.4175 110.2149 109.579 109.8053 109.793 105.8809 114.438 109.7931 109.6868 107.8831 108.6406 106.0495 120.1494 108.9429 130.8662 111.5632 112.2608 107.9019 109.9181 109.0034 105.9716 111.3881 112.0789 108.0202 109.668 107.9739 107.5369 119.9532 111.6761 128.347 120.435 110.1509 129.3958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 53 53 54 54 17 17 12 12 12 48 48 48 49 49 49 51 51 51 52 52 52 12 12 12 13 13 13 28 28 28 11 11 13 13 28 28 11 11 11 12 12 12 28 28 28 10 10 29 29 30 30 7 7 10 10 10 10 10 31 31 31 32 32 32 11 11 19 19 11 11 11 15 15 15 12 12 12 14 14 14 13 13 13 33 33 33 34 34 34 7 7 16 16 35 35 15 15 15 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 18 18 18 40 40 40 41 41 41 19 19 19 42 42 42 43 43 43 20 20 20 44 44 44 45 45 45 8 8 21 21 46 46 9 9 22 22 47 47 1 1 3 3 5 5 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 23 23 26 26 27 27 12 12 17 17 17 24 24 24 24 24 24 25 25 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 19 19 19 19 19 19 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 2 17 4 24 6 25 10 15 16 23 35 21 26 46 21 26 46 22 27 47 22 27 47 14 29 30 14 29 30 14 29 30 7 15 7 15 7 15 16 31 32 16 31 32 16 31 32 15 19 15 19 15 19 14 18 14 18 17 33 34 17 33 34 17 33 34 12 18 12 18 21 38 39 21 38 39 20 36 37 20 36 37 7 23 35 7 23 35 7 23 35 1 2 1 2 1 2 22 40 41 22 40 41 22 40 41 24 42 43 24 42 43 24 42 43 25 44 45 25 44 45 25 44 45 8 26 46 8 26 46 8 26 46 9 27 47 9 27 47 9 27 47 3 4 3 4 3 4 5 6 5 6 5 6 3.7147 -178.3838 0.1535 178.5288 -3.0596 178.3526 -2.4095 169.9096 3.0225 125.2053 -119.4133 -65.1289 58.7594 175.1619 173.5351 -62.5766 53.8258 172.6152 -64.0908 54.1965 -69.2408 54.0531 172.3404 17.5463 138.5494 -102.0867 137.2648 -101.7321 17.6317 -97.7472 23.2559 142.6198 154.1595 -19.3247 28.9563 -144.5279 -89.9564 96.5594 -170.3287 -48.9437 68.5402 -53.4968 67.8881 -174.628 64.7769 -173.8381 -56.3543 -10.3266 170.678 -131.3756 49.629 110.1284 -68.867 -159.7411 19.4175 13.8217 -167.0197 56.1292 -65.929 178.1873 -65.4619 172.48 56.5963 177.6242 55.5661 -60.3176 -2.0312 178.8854 176.8644 -2.219 -83.2881 38.9641 154.5973 97.89 -139.8578 -24.2246 78.6797 -159.1939 -42.6593 -102.3403 19.7861 136.3207 -30.7907 -151.5721 89.4617 90.7657 -30.0158 -148.9819 -153.2397 85.9789 -32.9872 111.3851 -71.0146 -121.1446 56.4557 -1.671 175.9293 162.1543 40.5703 -74.7264 40.0851 -81.4989 163.2044 -76.4826 161.9334 46.6366 -76.5712 45.5886 161.7219 160.779 -77.0611 39.0721 46.2616 168.4215 -75.4453 -165.8247 -44.3574 71.7997 -44.9058 76.5616 -167.2814 71.7968 -166.7358 -50.5788 -69.1377 165.6614 49.9187 168.4663 43.2654 -72.4772 52.4449 -72.756 171.5014 67.324 -57.3343 -174.2294 -55.1867 -179.845 63.2598 -169.7331 65.6085 -51.2866 -65.5134 112.6916 59.2867 -122.5083 176.9294 -4.8656 164.6774 -13.747 -71.0656 110.5101 46.1039 -132.3205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 319 324 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 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118989 LenC2= 19762 LenP2D= 60139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.15D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00268 0.00288 0.00306 0.00326 0.00370 0.00403 0.00507 0.00516 0.00623 0.00726 0.00792 0.00897 0.01021 0.01061 0.01255 0.01374 0.01885 0.01980 0.02033 0.02043 0.02692 0.02792 0.03051 0.03218 0.03482 0.03603 0.03728 0.03796 0.03823 0.03910 0.03987 0.04021 0.04212 0.04257 0.04364 0.04421 0.04617 0.04773 0.04806 0.04908 0.04970 0.05233 0.05320 0.05349 0.05547 0.05693 0.05822 0.06017 0.06333 0.06464 0.06765 0.07067 0.07454 0.07609 0.07887 0.08062 0.08095 0.08176 0.08223 0.08318 0.08516 0.09233 0.09330 0.09574 0.10705 0.12086 0.12377 0.12475 0.13152 0.14053 0.14501 0.15627 0.15878 0.15941 0.16004 0.16060 0.16146 0.16494 0.17132 0.17488 0.18116 0.19008 0.19431 0.19734 0.20121 0.21692 0.22247 0.22385 0.23294 0.24079 0.24283 0.24564 0.24946 0.24950 0.25022 0.25076 0.26089 0.26529 0.27166 0.27539 0.27594 0.28203 0.28415 0.28595 0.28690 0.28846 0.29020 0.29143 0.29335 0.29610 0.29825 0.30069 0.30647 0.31090 0.31769 0.32003 0.32180 0.32343 0.32368 0.32390 0.32450 0.32562 0.32595 0.32626 0.32702 0.32736 0.32826 0.32888 0.33000 0.33062 0.33084 0.33174 0.33453 0.33573 0.34413 0.34857 0.35152 0.42528 0.43638 0.44530 0.44902 0.45835 0.48447 0.48547 0.48784 0.49693 0.49924 0.50108 0.50452 0.67342 0.72155 0.92325 1.01256 1.01991 1.22996 RFO step: Lambda=-1.39710704D-06. 1 2 3 0.00191308 0.00000264 0.00000000 0.00000167 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 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 2.64527 1.88302 2.36129 2.66725 1.88150 2.36778 2.64299 1.88209 2.36340 2.47666 2.83519 2.79160 1.93915 1.97011 2.80462 1.94169 1.94878 2.93447 2.90195 2.90837 2.09885 2.89607 2.09117 2.09843 2.79568 2.92780 2.09493 2.08961 2.60629 2.85416 2.85031 2.94161 2.09139 2.08985 2.89426 2.09107 2.94153 2.08964 2.09108 2.94241 2.09666 2.08663 2.91522 2.08759 2.09178 2.92497 2.09380 2.09035 2.94867 2.09064 2.09019 2.89707 2.08735 2.90234 2.08959 1.90499 1.90029 1.91311 2.05501 1.97560 1.99044 1.99363 1.95846 1.94149 1.89958 1.80177 2.09235 1.88667 1.91183 1.87083 1.88880 1.81946 1.96848 1.93752 1.96487 1.91591 1.85891 2.23019 2.15777 1.89107 1.87439 1.91888 1.94523 1.93040 1.92140 1.87419 1.94355 2.11297 2.22481 1.90376 2.13712 2.24169 1.94610 1.90191 1.93593 1.90095 1.90271 1.87456 2.04681 1.85666 1.83976 1.92249 1.92423 1.86380 1.95739 1.92085 1.90178 1.88945 1.90454 1.88856 1.99685 1.89927 1.93099 1.87823 1.87369 1.88090 1.95175 1.88805 1.91213 1.90114 1.94257 1.86532 1.95818 1.92645 1.90549 1.90537 1.90193 1.86388 1.98838 1.89847 1.93589 1.85243 1.90051 1.88370 2.13221 1.94349 2.20746 1.95884 1.91503 1.88202 1.96417 1.89685 1.84130 1.95059 1.94270 1.90213 1.92482 1.86890 1.87132 2.11687 1.95061 2.21249 2.13750 1.94706 2.19831 0.03860 -3.09715 -0.01399 3.04703 -0.02337 3.09285 -0.03251 2.99964 0.10581 2.26557 -2.04261 -1.17764 1.01982 3.01692 2.78698 -1.29874 0.69836 2.58234 -1.54005 0.52026 -1.56804 0.59276 2.65307 0.31527 2.45215 -1.74643 2.44633 -1.69998 0.38463 -1.66298 0.47389 2.55849 2.71948 -0.32616 0.47155 -2.57408 -1.57396 1.66359 -3.00321 -0.90191 1.17419 -0.92708 1.17423 -3.03286 1.10712 -3.07476 -0.99867 -0.21242 2.99011 -2.35166 0.85086 1.86405 -1.21661 -2.84245 0.26403 0.20806 -2.96864 1.02869 -1.07021 -3.13034 -1.06530 3.11899 1.05886 -3.13372 1.05057 -1.00956 0.00700 -3.09677 3.08282 -0.02095 -1.30895 0.79212 2.85546 1.90416 -2.27795 -0.21461 1.40772 -2.77098 -0.70277 -1.77624 0.32825 2.39646 -0.62287 -2.74888 1.48179 1.47659 -0.64942 -2.70194 -2.76617 1.39101 -0.66151 1.71140 -1.42404 -2.33655 0.81119 -0.24700 2.90075 2.84626 0.75269 -1.27469 0.72368 -1.36988 2.88592 -1.32803 2.86158 0.83420 -1.21626 0.91299 2.95669 2.95420 -1.19974 0.84396 0.93374 3.06299 -1.17649 -2.85369 -0.79138 1.27779 -0.76781 1.29450 -2.91952 1.28446 -2.93642 -0.86726 -1.05967 3.05305 1.02027 3.08230 0.91183 -1.12095 1.05261 -1.11785 3.13256 1.01003 -1.16080 3.09185 -1.07849 3.03387 1.00333 -3.10232 1.01003 -1.02050 -1.30641 1.74921 0.88801 -2.33955 2.95373 -0.27383 2.92707 -0.24096 -1.18075 1.93440 0.84827 -2.31976 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00003 0.00000 0.00012 0.00005 0.00008 0.00012 -0.00005 0.00009 0.00009 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00003 -0.00005 0.00000 0.00001 0.00001 0.00012 0.00007 0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00004 0.00005 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00014 -0.00002 0.00018 -0.00002 -0.00002 0.00006 0.00001 0.00004 0.00000 -0.00006 0.00000 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 -0.00001 0.00012 -0.00005 -0.00010 0.00005 0.00002 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-0.00060 0.00077 -0.00042 0.00095 -0.00024 -0.00028 -0.00025 0.00010 0.00006 0.00009 -0.00013 -0.00018 -0.00015 -0.00078 0.00036 -0.00091 0.00024 -0.00091 0.00023 -0.00032 0.00097 -0.00162 -0.00033 0.00016 0.00021 0.00007 0.00037 0.00041 0.00028 0.00029 0.00034 0.00021 0.00149 0.00009 0.00029 -0.00112 0.00020 0.00054 0.00101 0.00153 0.00187 0.00234 -0.00225 -0.00279 -0.00240 -0.00068 -0.00121 -0.00082 -0.00025 -0.00046 -0.00038 -0.00023 -0.00044 -0.00036 -0.00019 -0.00040 -0.00032 -0.00283 -0.00224 -0.00260 -0.00201 -0.00255 -0.00197 -0.00135 -0.00060 -0.00113 -0.00080 -0.00006 -0.00059 -0.00089 -0.00015 -0.00068 -0.00011 -0.00035 -0.00029 -0.00051 -0.00075 -0.00069 -0.00063 -0.00087 -0.00081 -0.00075 -0.00057 -0.00053 -0.00155 -0.00137 -0.00132 -0.00071 -0.00053 -0.00048 -0.00149 -0.00155 -0.00151 -0.00134 -0.00140 -0.00137 -0.00119 -0.00125 -0.00121 0.00364 0.00356 0.00329 0.00326 0.00318 0.00291 0.00357 0.00349 0.00323 -0.00187 -0.00128 -0.00152 -0.00093 -0.00136 -0.00077 -0.00350 0.00105 -0.00322 0.00134 -0.00304 0.00152 2.64519 1.88300 2.36129 2.66732 1.88153 2.36776 2.64297 1.88206 2.36341 2.47666 2.83543 2.79168 1.93925 1.97022 2.80469 1.94183 1.94894 2.93450 2.90204 2.90840 2.09878 2.89600 2.09107 2.09852 2.79553 2.92775 2.09497 2.08963 2.60634 2.85417 2.85038 2.94156 2.09141 2.08988 2.89422 2.09100 2.94130 2.08976 2.09107 2.94251 2.09656 2.08667 2.91511 2.08733 2.09172 2.92559 2.09374 2.09028 2.94869 2.09065 2.09033 2.89703 2.08723 2.90235 2.08955 1.90486 1.90027 1.91295 2.05492 1.97589 1.99087 1.99375 1.95801 1.94185 1.89972 1.80184 2.09248 1.88660 1.91201 1.87061 1.88867 1.81949 1.96864 1.93730 1.96470 1.91614 1.85888 2.23013 2.15763 1.89115 1.87434 1.91870 1.94538 1.93048 1.92137 1.87423 1.94347 2.11328 2.22449 1.90391 2.13723 2.24147 1.94598 1.90200 1.93595 1.90093 1.90269 1.87461 2.04689 1.85665 1.83959 1.92269 1.92426 1.86362 1.95717 1.92063 1.90228 1.88926 1.90450 1.88874 1.99685 1.89951 1.93092 1.87835 1.87312 1.88120 1.95155 1.88767 1.91202 1.90084 1.94290 1.86600 1.95811 1.92646 1.90574 1.90522 1.90197 1.86380 1.98811 1.89888 1.93606 1.85248 1.90040 1.88345 2.13223 1.94363 2.20730 1.95911 1.91474 1.88180 1.96447 1.89697 1.84107 1.95087 1.94262 1.90167 1.92478 1.86897 1.87153 2.11679 1.95074 2.21249 2.13755 1.94725 2.19817 0.03849 -3.09670 -0.01452 3.04705 -0.02546 3.09513 -0.03190 2.99869 0.10569 2.26576 -2.04271 -1.17917 1.01866 3.01522 2.78456 -1.30080 0.69577 2.58157 -1.54071 0.51952 -1.56869 0.59222 2.65245 0.31505 2.45184 -1.74683 2.44648 -1.69992 0.38460 -1.66296 0.47382 2.55834 2.71919 -0.32507 0.47095 -2.57331 -1.57439 1.66454 -3.00345 -0.90219 1.17394 -0.92698 1.17428 -3.03278 1.10699 -3.07494 -0.99881 -0.21320 2.99047 -2.35257 0.85110 1.86314 -1.21638 -2.84278 0.26501 0.20644 -2.96896 1.02885 -1.07000 -3.13026 -1.06493 3.11940 1.05914 -3.13343 1.05090 -1.00935 0.00849 -3.09669 3.08310 -0.02207 -1.30875 0.79267 2.85647 1.90569 -2.27608 -0.21228 1.40547 -2.77377 -0.70516 -1.77691 0.32704 2.39564 -0.62312 -2.74934 1.48141 1.47636 -0.64986 -2.70230 -2.76635 1.39061 -0.66182 1.70857 -1.42628 -2.33915 0.80918 -0.24955 2.89878 2.84491 0.75209 -1.27582 0.72288 -1.36994 2.88533 -1.32893 2.86144 0.83353 -1.21637 0.91264 2.95641 2.95369 -1.20049 0.84328 0.93311 3.06212 -1.17730 -2.85443 -0.79195 1.27726 -0.76936 1.29313 -2.92085 1.28375 -2.93695 -0.86774 -1.06116 3.05150 1.01876 3.08095 0.91043 -1.12231 1.05142 -1.11910 3.13134 1.01367 -1.15724 3.09515 -1.07523 3.03705 1.00624 -3.09875 1.01353 -1.01728 -1.30828 1.74793 0.88649 -2.34048 2.95237 -0.27461 2.92357 -0.23991 -1.18397 1.93574 0.84524 -2.31824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000045 0.008723 0.001914 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.535331e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 25 25 23 50 23 26 53 26 27 54 27 12 17 24 48 49 25 51 52 11 12 13 28 14 29 30 15 16 31 32 15 19 18 17 33 34 23 35 20 36 37 21 38 39 22 40 41 24 42 43 25 44 45 26 46 27 47 1.3998 0.9964 1.2495 1.4114 0.9956 1.253 1.3986 0.996 1.2507 1.3106 1.5003 1.4773 1.0262 1.0425 1.4841 1.0275 1.0312 1.5529 1.5356 1.539 1.1107 1.5325 1.1066 1.1104 1.4794 1.5493 1.1086 1.1058 1.3792 1.5104 1.5083 1.5566 1.1067 1.1059 1.5316 1.1065 1.5566 1.1058 1.1066 1.5571 1.1095 1.1042 1.5427 1.1047 1.1069 1.5478 1.108 1.1062 1.5604 1.1063 1.1061 1.5331 1.1046 1.5359 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 23 26 27 12 24 24 48 25 25 51 11 11 11 12 12 13 10 10 10 14 14 29 7 7 10 10 10 10 16 16 31 11 11 15 12 12 14 13 13 13 17 17 33 7 7 7 16 16 23 15 15 15 20 20 36 14 14 14 21 21 38 18 18 18 22 22 40 19 19 19 24 24 42 20 20 20 25 25 44 1 1 2 8 8 8 21 21 26 9 9 9 22 22 27 3 3 4 5 5 6 1 3 5 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 50 53 54 17 48 49 49 51 52 52 12 13 28 13 28 28 14 29 30 29 30 30 10 15 15 16 31 32 31 32 32 15 19 19 14 18 18 17 33 34 33 34 34 16 23 35 23 35 35 20 36 37 36 37 37 21 38 39 38 39 39 22 40 41 40 41 41 24 42 43 42 43 43 25 44 45 44 45 45 2 17 17 21 26 46 26 46 46 22 27 47 27 47 47 4 24 24 6 25 25 109.1481 108.8785 109.6134 117.7435 113.1937 114.0436 114.2268 112.2114 111.239 108.8379 103.2339 119.8826 108.0982 109.5399 107.1908 108.22 104.2474 112.7854 111.0117 112.5785 109.7735 106.5079 127.7806 123.6311 108.3505 107.3946 109.9436 111.4534 110.604 110.0883 107.383 111.357 121.0641 127.4719 109.0772 122.4478 128.4391 111.5033 108.9715 110.9207 108.9164 109.0171 107.4044 117.2734 106.3788 105.4105 110.1506 110.2501 106.7879 112.1501 110.0567 108.9642 108.2578 109.1222 108.2063 114.411 108.8203 110.6378 107.6144 107.3547 107.7676 111.827 108.1775 109.5571 108.9275 111.3008 106.8752 112.1954 110.3777 109.1763 109.1696 108.9725 106.7923 113.9256 108.7746 110.9184 106.1364 108.8914 107.928 122.1669 111.3539 126.4782 112.2332 109.7229 107.8316 112.5387 108.6817 105.4985 111.7606 111.3083 108.9838 110.2843 107.08 107.2187 121.2875 111.762 126.7661 122.47 111.5582 125.9539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 50 50 53 53 54 54 17 17 12 12 12 48 48 48 49 49 49 51 51 51 52 52 52 12 12 12 13 13 13 28 28 28 11 11 13 13 28 28 11 11 11 12 12 12 28 28 28 10 10 29 29 30 30 7 7 10 10 10 10 10 31 31 31 32 32 32 11 11 19 19 11 11 11 15 15 15 12 12 12 14 14 14 13 13 13 33 33 33 34 34 34 7 7 16 16 35 35 15 15 15 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 18 18 18 40 40 40 41 41 41 19 19 19 42 42 42 43 43 43 20 20 20 44 44 44 45 45 45 8 8 21 21 46 46 9 9 22 22 47 1 1 3 3 5 5 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 23 23 26 26 27 27 12 12 17 17 17 24 24 24 24 24 24 25 25 25 25 25 25 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 19 19 19 19 19 19 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 2 17 4 24 6 25 10 15 16 23 35 21 26 46 21 26 46 22 27 47 22 27 47 14 29 30 14 29 30 14 29 30 7 15 7 15 7 15 16 31 32 16 31 32 16 31 32 15 19 15 19 15 19 14 18 14 18 17 33 34 17 33 34 17 33 34 12 18 12 18 21 38 39 21 38 39 20 36 37 20 36 37 7 23 35 7 23 35 7 23 35 1 2 1 2 1 2 22 40 41 22 40 41 22 40 41 24 42 43 24 42 43 24 42 43 25 44 45 25 44 45 25 44 45 8 26 46 8 26 46 8 26 46 9 27 47 9 27 47 9 27 47 3 4 3 4 3 4 5 6 5 6 5 2.2118 -177.4534 -0.8013 174.582 -1.3391 177.2072 -1.8629 171.8666 6.0627 129.8077 -117.033 -67.4739 58.4313 172.857 159.6822 -74.4125 40.0132 147.957 -88.2382 29.809 -89.8423 33.9625 152.0097 18.0638 140.4977 -100.0633 140.1645 -97.4016 22.0374 -95.282 27.1519 146.5909 155.8145 -18.6873 27.0179 -147.4839 -90.1815 95.3167 -172.0713 -51.6754 67.2761 -53.1178 67.2781 -173.7703 63.4332 -176.1708 -57.2193 -12.1707 171.3205 -134.7403 48.7509 106.8024 -69.7063 -162.8607 15.128 11.921 -170.0904 58.9394 -61.3185 -179.355 -61.0372 178.7049 60.6683 -179.5492 60.1929 -57.8436 0.4009 -177.432 176.6324 -1.2005 -74.9973 45.3852 163.6056 109.1005 -130.5169 -12.2965 80.6563 -158.7654 -40.2656 -101.7708 18.8075 137.3073 -35.688 -157.4992 84.9001 84.6023 -37.209 -154.8096 -158.4897 79.6991 -37.9016 98.0562 -81.5913 -133.8747 46.4778 -14.152 166.2005 163.0785 43.1259 -73.0344 41.464 -78.4886 165.3511 -76.0908 163.9566 47.7963 -69.6864 52.3105 169.4061 169.263 -68.7401 48.3556 53.4994 175.4963 -67.4081 -163.5042 -45.3428 73.2117 -43.9922 74.1692 -167.2764 73.5941 -168.2445 -49.6901 -60.7145 174.9271 58.4573 176.6027 52.2442 -64.2255 60.3104 -64.048 179.4822 57.8707 -66.5087 177.1502 -61.7929 173.8277 57.4866 -177.75 57.8705 -58.4706 -74.8517 100.2226 50.8792 -134.0465 169.2363 -15.6894 167.709 -13.8061 -67.6519 110.8329 48.6026 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 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0.11187 0.06707 -0.04666 0.07630 0.09784 -0.17739 0.19986 0.06174 0.11981 0.13108 0.69771 -0.08775 -0.36613 -0.04600 0.11209 -0.29325 -0.07881 0.03339 0.08636 -0.07000 0.02062 0.22469 0.10201 -0.03679 0.05875 0.06447 -0.00788 -0.07750 -0.10034 -0.12948 -0.18365 -0.10729 -0.10149 0.02413 0.07331 0.45451 -0.00250 -0.00136 0.00526 0.00500 0.00546 0.01270 -0.06301 0.02189 0.01565 -0.01304 -0.02894 -0.05045 -0.04181 -0.02366 0.00006 -0.00007 0.01565 -0.00475 -0.00538 -0.00971 -0.00106 -0.00177 0.00048 0.00024 -0.00071 0.00087 -0.00914 0.00000 0.00034 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00005 0.00000 0.00000 0.00035 0.00011 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00006 0.00002 0.00043 0.07570 -0.00002 0.00151 0.10099 0.00000 -0.00017 -0.00821 -0.01339 -0.00031 0.00750 0.01500 -0.01153 0.03490 -0.04891 -0.00263 -0.08057 0.06238 0.09440 0.01925 -0.01979 0.11653 -0.00216 -0.05786 0.09829 -0.00006 0.00884 0.03851 0.00533 -0.03407 0.02065 0.03262 0.00362 0.01334 -0.02093 -0.01234 -0.01938 -0.05303 -0.01613 0.01136 0.01916 0.01786 0.02600 -0.03260 0.03661 0.03858 0.03471 0.00937 -0.00883 0.05567 0.02947 -0.00490 0.09747 0.03409 -0.00691 0.01425 0.02936 -0.02021 -0.00528 0.01559 -0.00514 -0.00080 -0.00036 -0.00085 0.00217 -0.00030 0.00015 -0.00053 -0.00483 -0.00965 -0.00119 -0.02424 -0.03111 -0.01245 -0.00850 0.00090 0.00112 -0.00172 0.00040 0.00173 -0.00508 0.19419 -0.00050 0.05026 0.00498 -0.01309 -0.00823 -0.01152 0.01307 -0.00166 -0.02976 0.01123 -0.01521 0.01548 -0.01867 -0.00256 0.02999 -0.01631 -0.01973 -0.00897 0.00323 0.00925 0.02162 -0.00944 -0.01366 -0.00624 0.01640 0.03062 0.01792 0.02093 0.00811 0.00343 -0.02369 0.02490 0.01890 0.03396 0.00178 0.00298 -0.00565 0.00570 -0.04620 0.02301 -0.02921 0.03075 -0.02788 0.01672 0.00514 0.00014 0.00794 0.03393 -0.03890 0.00674 -0.01004 0.01937 0.00602 0.01038 -0.01272 0.00558 -0.03221 0.00050 0.00105 0.00204 0.01043 0.02770 -0.00657 0.03726 0.02990 -0.04865 -0.02206 0.00118 -0.03575 -0.04524 -0.03219 0.01211 0.01759 -0.01025 0.02432 0.09020 -0.01423 -0.02195 -0.03487 0.02025 0.00913 0.00434 -0.01563 0.01826 -0.04601 -0.05679 -0.00466 0.01447 0.05436 -0.01201 -0.03471 0.06713 -0.06101 0.01050 0.05785 -0.06353 -0.03284 0.03996 0.04084 0.01533 -0.03570 0.14700 -0.09757 0.04155 0.15948 0.15399 -0.01695 -0.04436 -0.10583 -0.03462 -0.10628 0.08072 -0.08813 -0.00085 0.16133 0.00662 -0.02876 0.00668 -0.07773 -0.03526 -0.22388 0.02570 0.10187 -0.06663 0.29683 -0.29619 -0.16947 0.25486 -0.05230 0.03401 0.06742 0.21939 0.11361 0.12939 -0.10911 -0.19992 0.31315 0.47006 0.14771 -0.23093 -0.34365 0.00580 0.06943 0.11400 0.10329 0.01340 -0.16607 -0.16938 0.08782 0.04558 -0.06978 -0.51081 0.06810 0.09682 0.09942 -0.02476 0.24804 0.02373 -0.08868 -0.02345 -0.17049 -0.42051 0.07084 0.04266 0.03737 -0.06759 -0.16224 -0.15201 0.13085 0.15878 -0.16247 0.06791 0.09095 0.00884 0.02547 -0.07034 0.05561 -0.01564 0.09093 -0.07943 -0.11487 -0.06179 0.32473 -0.15971 -0.25612 -0.13066 -0.36255 0.07865 -0.00610 0.00686 0.00595 -0.00747 -0.00134 0.00447 0.00178 0.00037 -0.00460 -0.00248 -0.00154 -0.00081 -0.00015 0.00009 0.00174 -0.00107 -0.00225 -0.00110 0.00333 -0.00389 0.00056 0.00172 0.00274 -0.02598 0.00121 0.01071 -0.00107 -0.00003 0.00035 0.00000 0.00001 -0.00011 0.00000 -0.00004 -0.00008 0.00029 0.00003 0.00001 -0.00029 0.00162 0.00002 0.00001 0.00008 0.00000 0.00005 -0.00006 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00011 0.00039 -0.00001 0.00029 0.01044 -0.00005 0.00059 -0.00483 0.00002 0.00015 -0.00385 -0.00749 -0.00065 0.00425 0.00796 -0.00634 0.01539 -0.02013 -0.00069 -0.03306 0.02819 0.04343 0.00961 -0.00986 0.06025 -0.00104 -0.03058 0.05300 -0.00024 0.00743 0.02916 0.00394 -0.02525 0.01712 0.03055 0.00542 0.01006 -0.00519 -0.00952 -0.00574 -0.02162 -0.01044 0.00871 0.01185 0.00729 0.01968 -0.02261 0.02777 0.02638 0.01600 0.00571 -0.00463 0.03826 0.02054 -0.00652 0.07158 0.02749 -0.00415 0.01077 0.02433 -0.01653 -0.00116 0.01221 -0.00470 -0.00337 -0.00201 0.00179 0.00338 -0.00173 0.00233 -0.00149 -0.00555 0.01098 0.00480 -0.03721 -0.04512 -0.01730 -0.01230 0.00543 0.00197 0.01413 0.00320 0.02587 -0.00871 1.31278 -0.00201 0.25094 0.05920 -0.13733 -0.08533 -0.06184 0.06750 -0.03145 -0.32971 0.15116 -0.19270 0.14662 -0.12416 -0.07392 0.28756 -0.23665 -0.12391 0.02230 -0.08300 0.06083 0.19070 0.08811 -0.08480 0.05025 0.22119 0.36030 0.25756 0.29539 -0.02664 0.14428 -0.03252 0.08952 0.05378 0.14245 -0.20296 0.13559 -0.06810 0.10474 -0.33312 0.17172 -0.16082 0.24336 -0.15856 0.18632 0.10898 -0.11368 0.09574 0.19923 -0.17675 0.06422 -0.01094 0.11581 -0.04583 0.09332 -0.07078 0.03036 -0.10708 -0.00142 0.03563 0.04547 0.09755 -0.07887 -0.08772 -0.29675 -0.04483 -0.17999 -0.25586 0.22092 -0.37975 -0.17326 0.04511 0.27220 0.03705 -0.01862 0.18595 0.21720 -0.11011 0.01966 -0.16697 0.15459 0.16405 -0.05150 0.03670 -0.04430 -0.01276 -0.02077 0.06913 0.04632 0.05128 0.00695 -0.00369 0.00709 0.00451 0.03942 -0.01358 0.03854 0.02774 0.08286 0.07957 0.01855 -0.02496 0.15367 -0.07726 0.01224 0.00441 0.02816 0.01455 0.06494 -0.02513 0.02190 0.07837 -0.01398 0.04421 -0.02382 -0.22921 -0.06971 0.04920 -0.14746 0.18336 0.12287 0.56262 -0.10619 -0.24441 0.09583 -0.91119 0.91109 0.57941 -0.78166 0.31161 0.02999 -0.14344 -0.63869 -0.46744 -0.29644 -0.02189 0.28461 -0.07062 -0.63684 -0.11151 0.19490 0.36104 0.22741 0.00446 0.02541 -0.27574 -0.03708 0.04615 -0.12460 -0.09420 0.00878 0.04741 0.30178 -0.28846 -0.16284 0.26097 -0.14156 0.09450 -0.26260 0.09975 0.12724 0.12022 -0.31871 -0.06048 0.08317 0.00402 -0.26745 -0.14130 -0.14512 0.23721 0.21087 -0.16015 0.00055 0.03815 -0.07260 -0.08884 -0.17056 -0.10489 0.07564 -0.11129 0.05543 0.05888 -0.00280 -0.23725 0.10245 0.19427 0.11748 0.31558 -0.05044 -0.00899 0.00308 -0.00133 0.00103 0.00322 -0.05667 -0.01456 0.00834 -0.04374 -0.01166 -0.00973 -0.00548 -0.00275 0.01700 0.02772 -0.00825 0.00142 0.00347 0.01289 -0.00666 0.00276 0.00157 0.00024 -0.00155 0.00015 0.00345 -0.00146 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 1 -2.3265 0.6743 -1.2330 2.7180 -135.8023 -139.7708 -173.2894 0.0991 -1.9793 1.4011 13.8186 9.8501 -23.6686 0.0991 -1.9793 1.4011 22.1787 2.6521 -25.3733 -6.1823 -41.1025 54.8758 -34.3117 13.5293 13.1738 8.6409 -5137.2974 -6686.4351 -1405.0767 -776.3445 -205.9495 -900.4862 170.6110 -287.0319 295.2304 -2051.1734 -1277.4762 -1432.3897 -13.8636 -38.3183 -337.3223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.20909999999975 AuxInfo=1/0/N:20,18,22,19,13,21,16,11,14,10,15,25,24,17,12,27,26,23,9,8,7,5,6,3,4,1,2/CRV:9.3,11.3,15.3,16.3,17.3,18.3,21.2,23.1,25.1,27.1/rA:54OO1OO1OO1N2NNCCC3CC3C3CCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s10;s11;s12s14;s13;s7s16;s15;s14;s18;s19;s20;s1s2s17;s8s21;s9s22;s3s4s24;s5s6s25;s10;s11;s11;s13;s13;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s8;s8;s1;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1936194 0.1248264 0.0875382 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= 309 309 310 313 313 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118989 LenC2= 19562 LenP2D= 59207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.95D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 305 305 305 308 309 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1315.40810211896 -1315.36874421052 0.039357908443 -1315.85846210079 -0.489717890269 -1315.64902535750 0.209436743286 -1316.00342535891 -0.354400001414 -1316.05110370582 -0.047678346908 -1316.05205909241 -0.000955386589 -1316.05241283446 -0.000353742048 -1316.05244006111 -0.000027226654 -1316.05266594139 -0.000225880275 -1316.05266830373 -0.000002362344 -1316.05266231230 0.000005991436 -1316.05267249131 -0.000010179017 -1316.05267275377 -0.000000262462 -1316.05267276448 -0.000000010707 -1316.05267276490 -0.000000000420 -1316.05267276496 -0.000000000054 -1316.05267276493 0.000000000021 -1316.05267276 18 1.310953891837e+03 -8.360442971479e+03 3.092015870641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 402653184 MDV= 402437651 LenX= 402437651 LenY= 402332234 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. -9.15296261e-01 2.65292749e-01 -4.85102696e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 8 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 0.021761367 0.005684883 -0.021736270 -0.018393539 -0.028241710 0.061643319 -0.030600716 0.000906800 -0.011908690 0.042384534 -0.016694363 0.058453387 0.023376554 -0.008213079 -0.020660767 -0.014715566 0.022860753 0.065057671 0.014708274 -0.010188002 -0.009917359 0.003843418 0.001885354 0.001566955 0.003694061 0.003126481 -0.005390310 -0.000533973 0.002422120 -0.000187434 0.000679475 -0.000675138 0.005782200 -0.025137549 0.001504257 0.006506657 -0.002917640 0.006970952 0.002499175 -0.013458828 0.010186385 0.001546730 0.022853418 0.002756781 0.002016595 0.001282908 0.007629309 0.008813750 0.002766646 0.005114982 -0.006170690 0.001099778 -0.001008134 -0.013890963 -0.001225271 -0.003416193 -0.019459120 0.002293933 -0.001498557 0.006717262 -0.008304298 0.000615936 0.000017757 0.003139979 -0.005214690 -0.010910690 0.011433232 0.026018758 -0.049594192 0.014631869 0.001603249 0.008436505 -0.005618949 -0.013013723 -0.002424389 -0.016451634 0.014841947 -0.045666644 0.002725733 -0.019605634 -0.046363737 0.000773132 0.001164765 -0.005208427 -0.003232295 0.000383050 0.001297924 0.000467488 0.001985569 -0.002216664 -0.000240496 -0.002171904 -0.001642270 0.000522909 0.000859221 0.000956503 -0.001351284 -0.001693751 -0.002674993 0.001143793 -0.000398187 -0.001005372 -0.002692349 -0.007061677 0.013900248 0.000932271 -0.001042591 0.003923449 -0.001480089 -0.000295367 0.003703229 0.000520125 0.000961012 0.002834328 -0.003120781 0.001032089 0.006207233 0.009755158 -0.000897251 -0.003621352 -0.000664793 0.000252887 -0.000640995 0.000960637 -0.000078923 0.000163691 0.001652105 -0.002146838 0.001147662 0.001455226 -0.000107688 0.004216869 -0.001070054 0.000578690 0.001892540 -0.028582215 -0.001565872 -0.003674188 -0.000341365 0.011827678 0.006260210 -0.012279146 0.001738523 -0.004194514 0.009001298 -0.006073616 0.002499855 -0.002517564 -0.000781948 0.003677175 -0.003216458 -0.009647927 0.003154013 -0.002646141 0.005882359 0.002493159 0.004632954 -0.000019691 0.000009626 -0.003699280 0.000957663 0.001764348 0.065057671 0.014193256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1316.08101107135 -1316.08110873939 -0.000097668039 -1316.08110823023 0.000000509167 -1316.08157922828 -0.000470998051 -1316.08157562829 0.000003599985 -1316.08158199046 -0.000006362165 -1316.08158444945 -0.000002458989 -1316.08158452600 -0.000000076559 -1316.08158452832 -0.000000002320 -1316.08158452928 -0.000000000951 -1316.08158452934 -0.000000000060 -1316.08158452936 -0.000000000022 -1316.08158453 12 1.309894665349e+03 -8.256017929497e+03 3.040563242063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337474 IEndB= 337474 NGot= 402653184 MDV= 402437651 LenX= 402437651 LenY= 402332234 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818489 -18.807886 -18.807227 -18.775565 -18.763326 -18.762981 -13.998483 -13.982839 -13.969452 -10.041365 -10.031787 -10.028014 -9.958627 -9.942107 -9.939570 -9.934602 -9.912394 -9.907836 -9.902167 -9.901319 -9.901034 -9.900319 -9.899004 -9.897852 -9.896218 -9.886904 -9.886545 -1.024429 -1.013249 -1.010283 -0.945085 -0.932806 -0.930337 -0.845153 -0.827790 -0.805839 -0.771441 -0.726687 -0.714157 -0.708060 -0.682241 -0.669001 -0.640345 -0.636041 -0.596670 -0.588616 -0.568743 -0.553465 -0.545952 -0.538147 -0.527240 -0.518350 -0.478882 -0.476923 -0.458596 -0.451842 -0.447584 -0.439448 -0.438309 -0.426749 -0.425274 -0.418494 -0.413691 -0.408792 -0.406005 -0.403647 -0.401128 -0.390019 -0.386470 -0.378010 -0.375294 -0.370741 -0.360213 -0.355571 -0.349925 -0.348090 -0.345330 -0.342079 -0.336786 -0.334724 -0.326075 -0.319380 -0.317507 -0.309811 -0.305205 -0.303309 -0.296805 -0.292184 -0.285129 -0.283621 -0.277563 -0.275882 -0.272755 -0.271752 -0.264583 -0.241312 -0.236177 -0.230305 -0.214260 -0.195704 -0.189999 -0.179007 -0.062421 -0.058424 -0.049782 -0.043231 0.023075 0.030014 0.034186 0.041708 0.049215 0.079871 0.081714 0.088074 0.090122 0.101474 0.107190 0.111876 0.115063 0.118126 0.121333 0.125531 0.125871 0.129548 0.130961 0.134600 0.140348 0.147951 0.149078 0.154430 0.156722 0.161896 0.164108 0.166369 0.172506 0.175629 0.177996 0.182688 0.185664 0.187051 0.190406 0.194018 0.206964 0.209099 0.213978 0.215723 0.219504 0.221450 0.222877 0.232240 0.238375 0.240512 0.246964 0.253412 0.258463 0.265304 0.272390 0.274143 0.275601 0.282640 0.286003 0.289043 0.305765 0.313665 0.317577 0.322610 0.328527 0.331119 0.334443 0.340698 0.343425 0.349574 0.360951 0.363466 0.371650 0.375219 0.377967 0.381956 0.388311 0.394314 0.397040 0.410017 0.412115 0.417248 0.422337 0.424343 0.433729 0.442321 0.450207 0.459995 0.466181 0.468212 0.470413 0.474905 0.477955 0.482780 0.486258 0.491807 0.502508 0.506825 0.513508 0.520775 0.521640 0.530162 0.537844 0.548565 0.553971 0.567766 0.578023 0.580448 0.591495 0.597549 0.599581 0.605816 0.607289 0.618702 0.635345 0.652326 0.663602 0.669480 0.683725 0.693296 0.699383 0.707899 0.723117 0.730349 0.731868 0.741506 0.751415 0.762037 0.770563 0.775474 0.792803 0.798372 0.800822 0.817852 0.825071 0.830661 0.835598 0.844176 0.854946 0.855256 0.862346 0.871417 0.897826 0.899379 0.902957 0.922420 0.943040 0.960307 0.963626 0.971931 0.977403 0.987888 0.994997 1.008923 1.020162 1.025822 1.041952 1.046398 1.054977 1.072104 1.082551 1.094461 1.107152 1.114046 1.123384 1.135728 1.140125 1.148422 1.159371 1.169257 1.196602 1.206537 1.216866 1.227440 1.236178 1.258747 1.268928 1.298011 1.312621 1.337002 1.370006 1.406381 1.413985 1.422284 1.472501 1.510480 1.536322 1.541997 1.577945 1.611500 1.616734 1.638266 1.690357 1.711133 1.723888 22.368510 22.407299 22.410988 22.443613 22.551304 22.570120 22.588303 22.603444 22.615892 22.639552 22.648595 22.662340 22.671099 22.685601 22.690939 22.701303 22.709284 22.799559 31.464693 31.527452 31.585131 41.449029 41.449615 41.457748 41.526034 41.536698 41.540641 29.116120 29.116031 29.116448 29.117059 29.117083 29.117227 22.049313 22.046007 22.048436 15.956855 15.957009 15.956978 15.958766 15.958274 15.957181 15.953014 15.954710 15.956607 15.956137 15.953089 15.957752 15.957342 15.957196 15.957197 15.956392 15.957458 15.956293 2.511076 2.512715 2.505437 2.847032 2.857563 2.858116 1.770873 1.776399 1.732406 1.496246 1.446390 1.492860 1.492422 1.586847 1.569358 1.613029 1.589580 1.675332 1.666212 1.646303 1.648018 1.619097 1.631720 1.528326 1.405185 1.329886 1.287935 1.261017 1.250020 1.373740 1.375266 1.469206 1.530885 1.950260 1.385497 1.351137 2.150099 2.058879 1.523261 1.440953 1.294360 1.509453 1.443643 1.222916 1.557775 1.408908 1.529742 1.634716 1.524455 1.867427 1.904363 1.506781 1.561636 1.510905 1.475767 1.517582 1.345678 1.350413 1.377935 1.254467 1.263282 1.764620 1.960037 1.427133 1.450757 2.367184 2.160530 1.519615 2.383572 2.342065 2.307591 1.787003 1.476293 1.827299 1.832872 1.849046 2.301425 2.341939 2.183903 1.574454 1.567665 1.493765 1.558839 1.344363 1.135959 1.102106 1.183724 1.318099 1.255539 1.209209 1.464314 1.389615 1.534632 1.423709 1.176141 1.322039 1.308933 1.296579 1.767339 1.605782 1.507412 1.611074 1.441818 1.690077 1.397205 1.684544 1.673348 1.442890 1.725853 1.483743 1.491380 1.411006 1.419468 1.701160 1.350627 1.475572 1.506010 1.433065 1.627359 1.475680 1.598588 1.410291 1.576284 1.474168 1.608133 1.595548 1.628030 1.646419 1.468338 1.768604 1.709370 1.663692 1.782191 1.665414 1.541416 1.529398 1.937108 1.713629 1.521870 1.563946 1.774060 1.970197 2.096146 1.792830 1.695942 1.650608 2.009879 2.015974 1.920834 1.907791 2.054115 2.170723 1.769029 1.905703 2.195753 1.862497 2.045244 1.814119 1.845615 2.115712 1.949111 2.082665 2.351918 2.236791 2.250777 2.856351 2.360959 2.151547 2.335903 2.899803 2.369322 2.285547 2.434967 2.068158 2.304462 2.246595 2.419235 2.485517 2.212019 2.211474 2.042350 2.106587 2.177702 2.580407 2.302332 2.569454 2.126935 2.413759 2.654434 2.136490 2.379323 2.193344 2.235451 2.197539 2.281253 2.319189 2.238126 2.540353 2.503844 2.204491 2.425501 2.464176 2.384000 2.407895 2.564744 2.708115 2.581241 2.618242 2.664136 2.744473 2.570527 2.625048 2.662034 2.806975 2.375348 2.775888 2.849126 2.702665 2.790845 2.904051 2.803176 2.982574 2.913456 3.003524 2.886956 2.914840 2.903247 2.859477 2.796333 2.945671 2.882816 2.994512 2.902745 2.904896 2.878617 2.870630 2.798931 2.843455 2.888423 2.792572 2.736189 2.737565 2.693360 2.751126 2.845568 2.814946 2.933767 2.977144 2.760465 2.821966 2.937654 3.004721 2.977172 2.771951 2.944813 2.922058 3.184923 3.267584 2.899754 3.411034 2.994735 3.064755 3.993032 3.680484 4.751665 4.578895 4.604035 5.167655 5.144402 5.072729 57.411124 57.405681 57.406162 57.409503 57.417250 57.410442 57.411058 57.407161 57.400539 57.413056 57.394192 57.390432 57.382336 57.381373 57.383611 57.383359 57.382911 57.398918 80.072419 80.070403 80.067057 105.854167 105.855244 105.854046 105.842081 105.842393 105.841719 1.309894665349D+03 PT19420.300S Wed Nov 8 23:09:22 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 1.13233 0.85941 0.95358 0.87159 0.99808 1.23797 1.22662 0.20017 0.49155 0.44239 1.13245 0.85922 0.97639 0.81905 1.30178 1.03951 1.07079 0.44642 0.33071 0.21713 1.13229 0.85947 0.94768 0.87545 1.05649 1.24237 1.17285 0.25848 0.48637 0.39078 1.13244 0.85924 0.97122 0.83459 1.26120 1.04435 1.11088 0.40660 0.35864 0.24068 1.13230 0.85944 0.94950 0.87253 0.99774 1.25489 1.21629 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1.17476 0.81380 0.81203 0.27235 0.79009 0.73236 0.87734 0.08299 0.19441 0.10337 1.17472 0.81385 0.81260 0.25312 0.83983 0.70628 0.86364 0.10570 0.17766 0.09462 0.51096 0.23179 0.51385 0.25990 0.50941 0.25564 0.51272 0.27578 0.51467 0.25813 0.51049 0.24708 0.51357 0.26432 0.51141 0.23171 0.51283 0.29054 0.50949 0.25479 0.51109 0.29056 0.50914 0.25490 0.51844 0.28264 0.51312 0.24207 0.51370 0.28622 0.51189 0.25543 0.51219 0.26136 0.51192 0.25659 0.51489 0.23898 0.51242 0.22814 0.49968 0.23619 0.47214 0.14552 0.47414 0.15357 0.50037 0.20928 0.49112 0.19449 0.47393 0.14978 0.47191 0.14651 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 O O O O O 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 -0.407304 -0.227510 -0.429690 -0.240737 -0.411515 -0.230525 -0.012235 -0.626191 -0.636350 -0.151448 -0.612738 -0.125608 -0.476543 0.260320 0.205827 -0.468132 -0.257242 -0.518762 -0.523835 -0.384451 -0.421899 -0.369083 0.179098 -0.158699 -0.225862 0.146508 0.157987 0.257249 0.226249 0.234957 0.211493 0.227204 0.242435 0.222109 0.256877 0.196632 0.235721 0.198345 0.235966 0.198920 0.244815 0.200077 0.232683 0.226452 0.231485 0.246136 0.259441 0.264125 0.382340 0.372294 0.290357 0.314392 0.376291 0.381574 0.00000 -6.60033267e-01 -3.12146063e-01 -8.94286317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6776 -0.7934 -2.2730 2.9344 -140.4123 -132.7270 -177.0704 -1.6731 1.4675 2.6127 9.6576 17.3429 -27.0005 -1.6731 1.4675 2.6127 33.8634 -41.8429 -47.2197 -9.0650 -51.4844 35.4810 -23.9474 15.4992 1.8048 -2.8930 -5630.4376 -6617.1147 -1453.9072 -708.8197 -103.7411 -733.7629 163.4859 -95.4021 287.7927 -2147.0916 -1484.2544 -1510.1389 -16.1200 -2.9103 -330.6705 0 -1316.0815845 4.39E-9 7.499E-5 7.1802103,12.8940279,-20.0742382,-1.2438952,1.0910764,1.9424605 C01 [X(C18H27N3O6)] -0.6600333 -0.3121461 -0.8942863 @ -0.000009193 -0.000009122 0.000010850 -0.000022912 0.000027835 0.000016700 -0.000014632 0.000041497 0.000012247 0.000000257 0.000031546 0.000025254 0.000023827 -0.000174699 0.000026104 -0.000078492 -0.000179076 0.000076077 -0.000036343 -0.000111280 -0.000088560 -0.000047973 0.000100460 0.000049303 0.000049643 -0.000022324 -0.000054665 0.000001065 0.000047548 -0.000050933 0.000004257 -0.000050716 0.000042730 -0.000034885 -0.000108809 0.000084649 0.000023950 0.000007295 0.000041471 -0.000098229 -0.000003255 0.000101343 0.000076790 0.000106647 -0.000066644 -0.000018008 -0.000022460 -0.000023149 0.000021438 0.000164454 0.000111039 0.000084999 -0.000038352 0.000042199 0.000024214 0.000140847 -0.000123964 0.000070000 0.000009232 0.000204708 -0.000097835 0.000123240 -0.000121808 -0.000111747 0.000114166 0.000018814 0.000082825 -0.000047692 -0.000083992 0.000059616 -0.000026307 0.000074150 -0.000011112 -0.000162368 0.000056683 0.000034542 -0.000088061 -0.000042675 0.000109201 0.000545068 -0.000124401 0.000015577 0.000005685 -0.000029392 0.000018656 -0.000012307 -0.000042557 0.000016205 0.000042173 -0.000013259 -0.000008100 -0.000013522 -0.000022679 0.000012080 0.000017659 0.000000760 0.000011708 -0.000002668 0.000009902 0.000013814 0.000006854 -0.000002357 0.000000926 -0.000033138 0.000026876 -0.000071111 -0.000023459 0.000013678 0.000007138 -0.000032877 -0.000002721 0.000008544 -0.000021155 0.000019814 -0.000006881 -0.000050995 0.000062339 0.000040299 -0.000008117 -0.000159394 0.000004162 0.000027288 -0.000058986 -0.000000913 -0.000006259 -0.000017261 0.000009355 0.000015193 0.000026971 0.000007888 -0.000022501 -0.000017437 0.000008001 -0.000043911 -0.000047954 -0.000055044 -0.000046364 0.000002383 -0.000077990 0.000004191 0.000000181 -0.000068091 -0.000048684 -0.000023228 0.000098229 -0.000101585 -0.000031655 -0.000017604 -0.000009411 -0.000003106 0.000019111 -0.000100467 0.000019547 -0.000018215 0.000051493 0.000073304 -0.000008290 0.000003619 0.000003544 -0.000044719 -0.000012051 -0.000000841 354.20909999999975 AuxInfo=1/0/N:20,18,22,19,13,21,16,11,14,10,15,25,24,17,12,27,26,23,9,8,7,5,6,3,4,1,2/CRV:9.3,11.3,15.3,16.3,17.3,18.3,21.2,23.1,25.1,27.1/rA:54OO1OO1OO1N2NNCCC3CC3C3CCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s10;s11;s12s14;s13;s7s16;s15;s14;s18;s19;s20;s1s2s17;s8s21;s9s22;s3s4s24;s5s6s25;s10;s11;s11;s13;s13;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s8;s8;s1;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000197532 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H27N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.20909999999975 0 1 AuxInfo=1/0/N:20,18,22,19,13,21,16,11,14,10,15,25,24,17,12,27,26,23,9,8,7,5,6,3,4,1,2/CRV:9.3,11.3,15.3,16.3,17.3,18.3,21.2,23.1,25.1,27.1/rA:54OO1OO1OO1N2NNCCC3CC3C3CCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s10;s11;s12s14;s13;s7s16;s15;s14;s18;s19;s20;s1s2s17;s8s21;s9s22;s3s4s24;s5s6s25;s10;s11;s11;s13;s13;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s8;s8;s1;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23935.inp" -scrdir="/scratch/" chk=000197532-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 000197532 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000629 0.000119 0.091492 0.023558 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.598216e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2589.4784678621 324 756 324 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C18H27N3O6 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 0 354.20909999999975 AuxInfo=1/0/N:20,18,22,19,13,21,16,11,14,10,15,25,24,17,12,27,26,23,9,8,7,5,6,3,4,1,2/CRV:9.3,11.3,15.3,16.3,17.3,18.3,21.2,23.1,25.1,27.1/rA:54OO1OO1OO1N2NNCCC3CC3C3CCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s10;s11;s12s14;s13;s7s16;s15;s14;s18;s19;s20;s1s2s17;s8s21;s9s22;s3s4s24;s5s6s25;s10;s11;s11;s13;s13;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s8;s8;s1;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1936194 0.1248264 0.0875382 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118989 LenC2= 19562 LenP2D= 59207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.95D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 304 304 305 305 306 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1315.43576066707 -1315.30549648042 0.130264186648 -1315.82666401176 -0.521167531344 -1315.47832283864 0.348341173127 -1316.02801503111 -0.549692192476 -1316.07777415627 -0.049759125163 -1316.08094908009 -0.003174923817 -1316.08155178315 -0.000602703058 -1316.08163723045 -0.000085447300 -1316.08164486189 -0.000007631440 -1316.08160389351 0.000040968377 -1316.08160765479 -0.000003761279 -1316.08160460647 0.000003048322 -1316.08160965831 -0.000005051844 -1316.08160979722 -0.000000138903 -1316.08160980028 -0.000000003063 -1316.08160980069 -0.000000000409 -1316.08160980085 -0.000000000166 -1316.08160980086 -0.000000000004 -1316.08160980 19 1.309894503917e+03 -8.256017890210e+03 3.040563308631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338014 IEndB= 338014 NGot= 939524096 MDV= 939308023 LenX= 939308023 LenY= 939202606 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523228 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= 710000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 3.44D+02 1.10D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 1.72D+02 2.91D+00. 162 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 2.82D-01 4.99D-02. 162 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 1.64D-04 1.22D-03. 96 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 1.31D-08 8.06D-06. 10 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 1.90D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 1.36D-15 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 757 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.177 -35.873 253.178 -2.575 -1.637 192.783 412.436 -101.070 433.015 3.388 -9.567 398.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10922.100S Wed Nov 8 23:55:02 2017 -18.81848 -18.80789 -18.80723 -18.77556 -18.76333 -18.76299 -13.99849 -13.98285 -13.96943 -10.04136 -10.03179 -10.02801 -9.95864 -9.94211 -9.93957 -9.93460 -9.91238 -9.90784 -9.90217 -9.90131 -9.90104 -9.90032 -9.89901 -9.89786 -9.89622 -9.88691 -9.88654 -1.02443 -1.01325 -1.01029 -0.94508 -0.93280 -0.93034 -0.84515 -0.82779 -0.80583 -0.77144 -0.72669 -0.71416 -0.70806 -0.68224 -0.66900 -0.64035 -0.63604 -0.59667 -0.58862 -0.56874 -0.55347 -0.54595 -0.53815 -0.52724 -0.51835 -0.47888 -0.47692 -0.45860 -0.45184 -0.44758 -0.43945 -0.43831 -0.42675 -0.42527 -0.41849 -0.41369 -0.40879 -0.40600 -0.40365 -0.40113 -0.39002 -0.38647 -0.37801 -0.37530 -0.37074 -0.36021 -0.35557 -0.34993 -0.34809 -0.34533 -0.34208 -0.33679 -0.33472 -0.32608 -0.31938 -0.31751 -0.30981 -0.30521 -0.30331 -0.29680 -0.29218 -0.28513 -0.28362 -0.27756 -0.27588 -0.27276 -0.27175 -0.26458 -0.24131 -0.23618 -0.23030 -0.21426 -0.19570 -0.19000 -0.17900 -0.06242 -0.05841 -0.04979 -0.04322 0.02308 0.03002 0.03418 0.04171 0.04921 0.07987 0.08172 0.08807 0.09012 0.10148 0.10719 0.11188 0.11507 0.11813 0.12133 0.12552 0.12587 0.12956 0.13097 0.13460 0.14035 0.14795 0.14908 0.15442 0.15673 0.16189 0.16411 0.16638 0.17251 0.17563 0.17799 0.18269 0.18566 0.18705 0.19041 0.19402 0.20696 0.20910 0.21397 0.21573 0.21951 0.22145 0.22287 0.23224 0.23837 0.24051 0.24696 0.25342 0.25846 0.26532 0.27239 0.27414 0.27561 0.28264 0.28600 0.28904 0.30577 0.31368 0.31760 0.32263 0.32857 0.33113 0.33446 0.34071 0.34341 0.34955 0.36097 0.36347 0.37166 0.37523 0.37797 0.38197 0.38832 0.39431 0.39705 0.41000 0.41211 0.41725 0.42235 0.42435 0.43370 0.44232 0.45021 0.45999 0.46618 0.46820 0.47043 0.47490 0.47792 0.48279 0.48626 0.49180 0.50249 0.50682 0.51349 0.52076 0.52164 0.53018 0.53786 0.54856 0.55396 0.56778 0.57804 0.58048 0.59150 0.59756 0.59959 0.60581 0.60729 0.61870 0.63536 0.65231 0.66358 0.66949 0.68374 0.69328 0.69939 0.70791 0.72313 0.73036 0.73186 0.74152 0.75143 0.76204 0.77059 0.77546 0.79279 0.79838 0.80082 0.81787 0.82509 0.83067 0.83559 0.84419 0.85495 0.85524 0.86237 0.87141 0.89783 0.89937 0.90296 0.92241 0.94304 0.96031 0.96362 0.97192 0.97738 0.98788 0.99499 1.00893 1.02016 1.02582 1.04194 1.04639 1.05498 1.07210 1.08255 1.09446 1.10716 1.11404 1.12338 1.13572 1.14013 1.14842 1.15936 1.16925 1.19659 1.20655 1.21687 1.22744 1.23618 1.25874 1.26896 1.29802 1.31263 1.33700 1.37000 1.40637 1.41406 1.42229 1.47251 1.51048 1.53630 1.54198 1.57795 1.61152 1.61674 1.63826 1.69039 1.71112 1.72391 22.36851 22.40730 22.41099 22.44362 22.55130 22.57011 22.58830 22.60344 22.61588 22.63955 22.64859 22.66234 22.67110 22.68559 22.69094 22.70131 22.70928 22.79957 31.46469 31.52746 31.58513 41.44904 41.44961 41.45775 41.52604 41.53670 41.54064 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 O O O O O 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 -0.407346 -0.227497 -0.429728 -0.240784 -0.411527 -0.230545 -0.012201 -0.626166 -0.636210 -0.151382 -0.612902 -0.125709 -0.476485 0.260395 0.205725 -0.468073 -0.257530 -0.518683 -0.523614 -0.384496 -0.422028 -0.369370 0.179230 -0.158697 -0.226117 0.146658 0.158140 0.257257 0.226279 0.234991 0.211485 0.227196 0.242437 0.222112 0.256929 0.196624 0.235737 0.198319 0.235958 0.198946 0.244855 0.200083 0.232700 0.226552 0.231543 0.246116 0.259490 0.264121 0.382310 0.372318 0.290352 0.314394 0.376273 0.381566 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 O O O N N N C C C C C C C C C C C C C C C C C C -0.035028 -0.227497 -0.053456 -0.240784 -0.029961 -0.230545 -0.012201 0.020265 -0.031465 0.105875 -0.151632 -0.125709 -0.037803 0.260395 0.205725 -0.003523 -0.000601 -0.086322 -0.089337 0.059305 0.010754 0.088725 0.179230 0.087419 0.033373 0.146658 0.158140 0.00000 6.62380508e-01 -3.35579376e-01 -8.84117565e-01 2.68177227e+02 -3.58729854e+01 2.53177766e+02 -2.57470605e+00 -1.63676390e+00 1.92783437e+02 -7.3870 -4.4256 0.0002 0.0008 0.0009 6.3138 12.1915 21.3216 25.1871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6117 21.2960 25.0695 30.8566 37.5378 40.7000 47.2336 53.3527 63.0558 76.7296 89.3138 101.0867 106.3038 141.4008 159.1165 167.5060 182.3603 207.6672 208.0818 233.9612 244.9414 259.7110 274.4425 292.6163 294.8869 304.1793 318.1378 331.3320 339.8938 348.3921 361.0662 405.8677 422.6538 452.4673 479.4772 496.1490 510.0284 529.4379 538.8182 549.1314 578.1117 583.3637 597.8102 603.7248 609.8428 626.5722 631.1985 644.4194 688.5381 713.4748 715.2115 725.9273 730.9871 750.8383 765.3308 778.4955 784.1162 804.5500 826.4331 852.3183 864.9611 874.2425 904.9107 915.2620 924.9543 929.0680 938.8309 944.6644 982.6675 1015.7138 1028.2947 1035.4112 1041.6923 1043.3739 1047.2828 1050.5050 1059.5823 1083.1420 1084.6304 1095.7203 1111.1145 1121.8503 1140.9534 1142.1867 1151.2677 1154.1552 1177.1042 1179.9922 1194.4829 1207.2033 1219.3554 1230.1514 1234.0718 1253.2335 1260.0517 1264.2130 1276.5615 1280.9400 1285.5050 1288.4468 1297.9286 1300.7197 1303.4862 1315.2310 1321.4552 1326.0188 1334.7610 1338.3965 1344.6062 1356.3462 1360.0583 1373.1131 1374.5351 1380.0256 1449.5272 1454.8596 1456.0349 1463.9109 1464.9031 1469.0039 1470.8863 1478.3333 1612.5989 1641.0481 1643.0241 1653.9022 1659.2130 1664.8465 1675.4870 2960.1136 2963.6924 2971.8257 2982.2709 2987.1297 2990.9478 2994.0755 2994.7665 3002.1651 3009.4366 3022.5465 3031.5399 3033.2346 3038.6553 3044.5784 3053.1359 3053.8348 3060.2269 3061.8803 3075.2132 3186.1214 3412.6197 3501.4936 3507.0645 3507.7102 3521.6054 3527.2949 7.7195 7.8475 7.5948 8.2127 5.6697 6.7676 7.1740 9.0181 5.1874 5.6033 3.5961 4.9689 4.0606 4.2014 2.9577 3.8808 2.5362 3.8706 2.8634 2.9061 3.2448 2.6463 2.7379 2.4781 3.5043 1.7048 2.7419 3.8439 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