Gaussian 09 GINC-KIMIK2070 CBGUSER 000203080 EM64L-G09RevD.01 6-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 244.2059999999999 2 1 AuxInfo=1/0/N:20,14,18,19,12,13,9,10,16,17,15,11,5,6,7,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)/CRV:5.3,6.3,19.4,20.4/rA:52N4N4CCCCCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s4;s7;s8s9;s1;s7;s8s12;s1;s2s11;s2;s2;s16;s17s18;s2;s3;s4;s5;s5;s6;s6;s7;s8;s11;s11;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20604.inp" -scrdir="/scratch/" chk=000203080.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 000203080 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 5 6 11 14 15 16 17 20 4 5 7 21 6 8 22 23 24 25 26 9 12 27 10 13 28 10 31 32 33 34 15 29 30 13 35 36 37 38 39 40 41 18 42 43 19 44 45 19 46 47 48 49 50 51 52 1.5372 1.545 1.5295 1.511 1.5286 1.5481 1.5405 1.5107 1.5601 1.5436 1.5585 1.1153 1.5404 1.5587 1.1157 1.1088 1.1129 1.1139 1.1105 1.553 1.5158 1.1093 1.5527 1.5158 1.1098 1.5423 1.1046 1.1092 1.1092 1.1047 1.5378 1.1209 1.1206 1.3412 1.0805 1.0812 1.1149 1.1034 1.1064 1.1211 1.1206 1.5316 1.113 1.1125 1.5345 1.1109 1.1121 1.5359 1.1129 1.1109 1.1107 1.1123 1.1066 1.1153 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 5 5 5 6 6 11 15 15 15 16 16 17 4 4 4 5 5 7 3 3 3 6 6 8 1 1 1 3 3 23 1 1 1 4 4 25 3 3 3 9 9 12 4 4 4 10 10 13 7 7 7 10 10 31 8 8 8 9 9 33 1 1 1 15 15 29 7 7 13 8 8 12 1 1 1 37 37 38 2 2 2 11 11 40 2 2 2 18 18 42 2 2 2 19 19 44 16 16 16 19 19 46 17 17 17 18 18 48 2 2 2 50 50 51 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 11 14 11 14 14 16 17 20 17 20 20 5 7 21 7 21 21 6 8 22 8 22 22 3 23 24 23 24 24 4 25 26 25 26 26 9 12 27 12 27 27 10 13 28 13 28 28 10 31 32 31 32 32 9 33 34 33 34 34 15 29 30 29 30 30 13 35 35 12 36 36 37 38 39 38 39 39 11 40 41 40 41 41 18 42 43 42 43 43 19 44 45 44 45 45 19 46 47 46 47 47 18 48 49 48 49 49 50 51 52 51 52 52 105.3431 112.1264 110.157 109.2296 109.2673 110.5565 109.4671 112.2921 110.6813 104.8442 109.2401 110.1252 106.7749 109.4583 109.7888 112.528 109.9172 108.3525 106.8019 109.4568 109.8025 112.5209 109.9958 108.245 106.2875 111.2963 110.0083 111.5301 110.1508 107.5886 106.2264 110.2146 110.9778 110.5138 112.144 106.811 106.7916 108.8223 110.8464 107.0878 110.4794 112.5763 106.8019 108.8495 110.8106 107.0503 110.5312 112.5617 109.8891 110.8929 109.2946 111.109 110.2364 105.3218 109.8718 109.3052 110.8803 110.2719 111.1347 105.28 113.5748 108.0052 108.1639 110.4854 110.3815 105.9029 114.4904 119.2611 126.1166 114.5152 119.2077 126.1617 110.6504 112.9753 112.4668 105.9112 106.0586 108.3414 113.5558 108.1614 108.2795 110.3033 110.3824 105.8353 105.7813 110.2267 110.8838 110.7227 112.3522 106.9227 105.9154 111.1499 110.0363 111.7588 110.4441 107.5626 107.2834 110.8926 111.8553 111.3349 111.1742 104.3671 107.3186 111.7838 110.9172 111.087 111.2767 104.5216 112.4482 110.6696 112.943 106.1211 108.2713 105.9589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 6 6 6 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 11 11 11 16 16 16 17 17 17 20 20 20 15 15 15 17 17 17 20 20 20 15 15 15 16 16 16 20 20 20 15 15 15 16 16 16 17 17 17 5 5 5 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 8 8 8 22 22 22 3 3 3 6 6 6 22 22 22 3 3 3 12 12 12 27 27 27 3 3 9 9 27 27 4 4 4 13 13 13 28 28 28 4 4 10 10 28 28 7 7 7 31 31 31 32 32 32 1 1 1 29 29 29 30 30 30 7 7 35 35 2 2 2 42 42 42 43 43 43 2 2 2 44 44 44 45 45 45 16 16 16 46 46 46 47 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 15 29 30 15 29 30 15 29 30 37 38 39 37 38 39 37 38 39 11 40 41 11 40 41 11 40 41 18 42 43 18 42 43 18 42 43 19 44 45 19 44 45 19 44 45 50 51 52 50 51 52 50 51 52 6 8 22 6 8 22 6 8 22 1 23 24 1 23 24 1 23 24 9 12 27 9 12 27 9 12 27 1 25 26 1 25 26 1 25 26 10 13 28 10 13 28 10 13 28 10 31 32 10 31 32 10 31 32 13 35 13 35 13 35 9 33 34 9 33 34 9 33 34 12 36 12 36 12 36 8 33 34 8 33 34 8 33 34 2 40 41 2 40 41 2 40 41 8 36 8 36 19 46 47 19 46 47 19 46 47 18 48 49 18 48 49 18 48 49 17 48 49 17 48 49 17 48 49 -28.5447 -150.1626 90.6871 -147.2457 91.1364 -28.0139 89.1793 -32.4386 -151.5889 28.5168 -91.2248 150.6592 149.1379 29.3963 -88.7197 -89.8062 150.4522 32.3362 -62.2523 60.6582 174.8544 -178.6333 -55.7228 58.4734 61.0985 -175.9911 -61.7949 -60.9681 57.5865 -179.376 54.3028 172.8574 -64.1051 174.5484 -66.8969 56.1406 -178.5112 58.7102 -55.5448 -62.4974 174.7241 60.469 61.0235 -61.7551 -176.0101 149.6556 29.9196 -88.284 28.9982 -90.7378 151.0586 -89.0045 151.2595 33.0559 -147.4732 90.9506 -28.0928 -28.7043 -150.2804 90.6761 88.6955 -32.8807 -151.9241 56.2613 174.749 -66.6438 -64.3392 54.1485 172.7557 -178.9777 -60.49 58.1172 -0.062 122.0114 -119.2958 -122.1284 -0.0551 118.6378 119.0549 -118.8718 -0.179 17.7087 139.1772 -101.4298 137.8213 -100.7101 18.6828 -101.3248 20.1438 139.5367 -61.0526 54.2324 178.5523 -179.6026 -64.3176 60.0023 58.6505 173.9355 -61.7446 -17.5095 102.0369 -138.9078 -137.6339 -18.0874 100.9678 101.5989 -138.8546 -19.7994 61.1358 -54.1244 -178.4205 179.7142 64.454 -59.8421 -58.519 -173.7791 61.9247 61.4086 -61.8241 -177.5016 -55.0359 -178.2686 66.0539 -177.9615 58.8058 -56.8717 -57.2037 126.7156 57.8895 -118.1912 179.5051 3.4244 -61.3305 177.54 61.9142 55.1321 -65.9974 178.3768 178.0471 56.9176 -58.7082 57.1193 -126.546 -57.98 118.3547 -179.6258 -3.2911 -0.0624 120.4844 -123.1576 123.0433 -116.4098 -0.0519 -120.5846 -0.0378 116.3201 179.1081 -59.3007 57.3049 57.5716 179.1628 -64.2316 -59.2262 62.365 178.9706 0.0367 -176.0002 175.8035 -0.2334 -18.2761 -140.0527 103.8902 101.1335 -20.643 -136.7002 -139.3902 98.8333 -17.2239 17.6271 -104.4101 139.3696 138.811 16.7738 -99.4465 -101.4847 136.4781 20.2578 0.4654 122.9361 -121.0519 121.9648 -115.5645 0.4475 -122.1244 0.3463 116.3583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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 52 52 52 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= 17020 NPrTT= 83952 LenC2= 15097 LenP2D= 47627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.08D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00230 0.00238 0.00256 0.00285 0.00328 0.00356 0.00433 0.00434 0.00505 0.01159 0.01600 0.01674 0.01838 0.01954 0.02033 0.02214 0.02317 0.03205 0.03328 0.03457 0.03591 0.03664 0.03928 0.04011 0.04153 0.04169 0.04321 0.04358 0.04446 0.04500 0.04587 0.04696 0.04729 0.04790 0.04840 0.04846 0.04897 0.04930 0.04959 0.04979 0.05092 0.05328 0.05364 0.05426 0.05490 0.05511 0.05635 0.05703 0.05747 0.05830 0.05846 0.05857 0.07095 0.07158 0.07169 0.07262 0.07276 0.07384 0.07443 0.07691 0.07751 0.07791 0.07804 0.08108 0.08374 0.08603 0.08697 0.08748 0.08869 0.08968 0.09287 0.09604 0.10467 0.11299 0.12106 0.12196 0.12279 0.12384 0.12539 0.14367 0.15427 0.15934 0.15958 0.15999 0.16000 0.16012 0.16034 0.16049 0.16327 0.17033 0.18572 0.20416 0.20782 0.21742 0.22956 0.23718 0.25136 0.25624 0.25819 0.25994 0.26461 0.26816 0.27095 0.27495 0.27577 0.27746 0.28048 0.28209 0.28357 0.28897 0.29479 0.29758 0.29825 0.30516 0.30600 0.31282 0.31469 0.31487 0.31519 0.31839 0.32015 0.32051 0.32078 0.32116 0.32235 0.32296 0.32300 0.32346 0.32353 0.32403 0.32475 0.32517 0.32524 0.32594 0.32619 0.32668 0.32683 0.32689 0.32756 0.32967 0.32989 0.33159 0.33176 0.33282 0.33302 0.33498 0.35879 0.36155 0.50703 RFO step: Lambda=-1.37726952D-07. 1 2 0.00097289 0.00000060 0.00000053 0.00000042 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 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 2.93907 2.95645 2.89863 2.88773 2.90141 2.95334 2.93702 2.89093 2.98285 2.91876 2.96727 2.08757 2.91134 2.96879 2.08769 2.08248 2.08747 2.08658 2.08273 2.96618 2.87423 2.08638 2.96704 2.87374 2.08568 2.95187 2.09008 2.08266 2.08261 2.09002 2.92270 2.08569 2.08509 2.57974 2.06951 2.06936 2.07642 2.07937 2.08159 2.08513 2.08551 2.91467 2.08526 2.08191 2.92102 2.08112 2.08611 2.96122 2.08119 2.08178 2.08186 2.08129 2.08108 2.07676 2.07886 1.78165 1.98056 1.93013 1.90834 1.90642 1.94860 1.90950 1.98402 1.94820 1.78044 1.90602 1.92741 1.84953 1.90846 1.92519 1.97306 1.92094 1.88675 1.84854 1.90644 1.92676 1.97225 1.92585 1.88418 1.84846 1.90702 1.85606 1.98817 1.92857 1.92907 1.84494 1.85610 1.89234 1.92898 2.00866 1.92459 1.85156 1.91069 1.92696 1.88096 1.92395 1.96571 1.85414 1.90805 1.92680 1.88086 1.92499 1.96514 1.91230 1.91114 1.89730 1.94071 1.93474 1.86668 1.91403 1.89744 1.91035 1.93443 1.94041 1.86613 1.97740 1.85132 1.85399 1.93712 1.94263 1.89638 1.99480 2.12489 2.15922 1.99452 2.12525 2.15983 1.89358 1.92282 1.90875 1.89953 1.90826 1.93044 1.98186 1.85076 1.85550 1.94163 1.93402 1.89511 1.83350 1.85848 1.89782 1.95456 2.00337 1.90842 1.83462 1.91362 1.85870 1.98699 1.95016 1.91370 1.85078 1.91471 1.94715 1.94926 1.94018 1.86310 1.85228 1.94468 1.91509 1.93896 1.94963 1.86446 1.90676 1.89787 1.92072 1.90860 1.92997 1.89958 -0.63224 -2.78077 1.42000 -2.68352 1.45114 -0.63128 1.39437 -0.75415 -2.83657 0.64072 -1.41031 2.80340 2.74311 0.69207 -1.37740 -1.40304 2.82911 0.75964 -1.16724 0.96205 2.97792 3.13986 -1.01403 1.00185 1.02826 -3.12564 -1.10976 -1.06359 1.01417 3.13945 0.88387 2.96163 -1.19628 2.99659 -1.20883 0.91644 3.11988 0.98261 -1.03226 -1.18601 2.95990 0.94503 1.00825 -1.12902 3.13930 2.76947 0.69356 -1.36103 0.66321 -1.41269 2.81590 -1.37668 2.83060 0.77601 -2.71383 1.42687 -0.64231 -0.66028 -2.80277 1.41123 1.36410 -0.77838 -2.84757 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0.00068 0.00089 0.00105 0.00085 0.00106 0.00122 0.00101 0.00106 0.00107 0.00121 0.00126 0.00127 0.00118 0.00123 0.00125 0.00005 0.00003 0.00005 0.00002 -0.00025 -0.00011 -0.00028 -0.00045 -0.00032 -0.00048 -0.00047 -0.00033 -0.00050 -0.00069 -0.00076 -0.00076 -0.00056 -0.00063 -0.00062 -0.00066 -0.00073 -0.00073 0.00057 0.00066 0.00057 0.00061 0.00070 0.00061 0.00053 0.00062 0.00052 0.00010 0.00010 0.00007 0.00008 -0.00010 0.00015 0.00021 0.00009 0.00009 0.00009 -0.00009 -0.00002 -0.00002 0.00019 -0.00003 0.00005 -0.00004 -0.00008 0.00003 0.00011 -0.00012 0.00002 -0.00001 -0.00004 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00007 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00006 -0.00004 0.00000 -0.00002 0.00009 -0.00012 0.00007 0.00021 0.00009 -0.00010 -0.00001 -0.00002 -0.00006 -0.00002 -0.00001 -0.00006 -0.00007 -0.00004 -0.00015 0.00003 -0.00001 -0.00002 -0.00016 0.00026 -0.00020 0.00011 0.00010 -0.00003 0.00009 -0.00009 -0.00010 0.00002 0.00000 -0.00001 0.00013 -0.00003 0.00002 -0.00012 -0.00013 0.00010 0.00011 0.00001 -0.00007 -0.00008 -0.00003 0.00000 0.00023 -0.00006 -0.00004 -0.00012 0.00006 -0.00018 0.00013 0.00012 0.00021 0.00003 0.00000 -0.00009 0.00000 -0.00013 -0.00010 0.00003 0.00001 0.00015 -0.00008 -0.00002 -0.00004 -0.00008 -0.00008 0.00005 -0.00001 0.00017 -0.00003 0.00013 -0.00034 0.00009 0.00002 0.00013 -0.00007 -0.00013 0.00008 -0.00009 0.00013 0.00010 -0.00005 0.00007 -0.00002 0.00000 0.00007 -0.00007 -0.00001 0.00001 -0.00003 -0.00005 0.00003 0.00005 0.00019 -0.00011 -0.00019 -0.00001 -0.00008 0.00020 0.00005 -0.00033 0.00017 -0.00005 0.00010 0.00004 0.00005 0.00009 -0.00018 0.00015 -0.00004 -0.00008 -0.00003 0.00014 0.00006 -0.00025 -0.00003 0.00011 0.00008 0.00003 0.00002 -0.00001 -0.00022 0.00008 0.00003 0.00018 0.00000 0.00003 -0.00013 -0.00010 -0.00048 -0.00039 -0.00026 -0.00038 -0.00029 -0.00016 -0.00075 -0.00066 -0.00052 0.00033 0.00061 0.00049 0.00028 0.00055 0.00044 0.00048 0.00076 0.00065 0.00009 -0.00017 -0.00008 0.00026 0.00001 0.00009 0.00031 0.00005 0.00014 -0.00090 -0.00097 -0.00092 -0.00117 -0.00124 -0.00119 -0.00114 -0.00120 -0.00115 -0.00109 -0.00112 -0.00121 -0.00120 -0.00122 -0.00131 -0.00114 -0.00117 -0.00126 0.00005 0.00025 0.00030 0.00004 0.00023 0.00028 0.00011 0.00030 0.00035 0.00054 0.00028 0.00043 0.00033 0.00008 0.00023 0.00039 0.00013 0.00028 -0.00103 -0.00087 -0.00089 -0.00091 -0.00075 -0.00077 -0.00087 -0.00072 -0.00073 -0.00023 -0.00017 -0.00031 -0.00017 -0.00011 -0.00025 -0.00014 -0.00008 -0.00022 0.00046 0.00031 0.00041 0.00040 0.00026 0.00036 0.00045 0.00031 0.00041 0.00013 0.00015 0.00001 0.00026 0.00028 0.00013 0.00012 0.00014 -0.00001 -0.00008 -0.00032 -0.00020 0.00001 -0.00024 -0.00012 -0.00015 -0.00040 -0.00028 0.00020 0.00006 0.00006 0.00021 0.00007 0.00006 0.00042 0.00028 0.00028 -0.00036 -0.00034 -0.00045 -0.00045 -0.00043 -0.00054 -0.00023 -0.00021 -0.00032 -0.00010 -0.00009 0.00011 0.00012 -0.00003 -0.00002 -0.00046 -0.00063 -0.00067 -0.00039 -0.00056 -0.00061 -0.00037 -0.00054 -0.00058 0.00002 -0.00001 0.00005 0.00001 0.00005 0.00001 0.00054 0.00074 0.00098 0.00044 0.00064 0.00088 0.00067 0.00087 0.00111 0.00061 0.00060 0.00078 0.00090 0.00089 0.00107 0.00075 0.00074 0.00092 0.00000 0.00003 0.00000 0.00002 -0.00037 -0.00013 -0.00039 -0.00076 -0.00052 -0.00078 -0.00067 -0.00043 -0.00069 -0.00051 -0.00058 -0.00071 -0.00028 -0.00035 -0.00049 -0.00031 -0.00037 -0.00051 0.00053 0.00062 0.00058 0.00054 0.00063 0.00059 0.00050 0.00059 0.00055 2.93917 2.95655 2.89870 2.88781 2.90130 2.95349 2.93723 2.89102 2.98294 2.91885 2.96718 2.08754 2.91132 2.96898 2.08766 2.08252 2.08742 2.08650 2.08276 2.96629 2.87411 2.08640 2.96702 2.87370 2.08569 2.95184 2.09005 2.08264 2.08259 2.09002 2.92277 2.08567 2.08510 2.57976 2.06953 2.06937 2.07640 2.07932 2.08155 2.08513 2.08549 2.91476 2.08514 2.08198 2.92123 2.08121 2.08601 2.96121 2.08117 2.08172 2.08184 2.08127 2.08101 2.07669 2.07882 1.78150 1.98059 1.93012 1.90832 1.90626 1.94886 1.90930 1.98413 1.94830 1.78041 1.90611 1.92732 1.84943 1.90847 1.92518 1.97304 1.92107 1.88672 1.84856 1.90632 1.92663 1.97235 1.92597 1.88419 1.84839 1.90694 1.85603 1.98817 1.92880 1.92901 1.84490 1.85599 1.89240 1.92880 2.00879 1.92471 1.85177 1.91072 1.92696 1.88087 1.92395 1.96557 1.85404 1.90809 1.92681 1.88101 1.92492 1.96512 1.91227 1.91106 1.89721 1.94076 1.93473 1.86684 1.91400 1.89758 1.91001 1.93452 1.94043 1.86626 1.97732 1.85118 1.85406 1.93703 1.94276 1.89648 1.99475 2.12495 2.15920 1.99452 2.12532 2.15976 1.89357 1.92283 1.90872 1.89948 1.90829 1.93049 1.98205 1.85065 1.85531 1.94161 1.93394 1.89531 1.83355 1.85814 1.89798 1.95451 2.00347 1.90846 1.83467 1.91371 1.85851 1.98713 1.95011 1.91362 1.85074 1.91485 1.94721 1.94901 1.94015 1.86321 1.85236 1.94472 1.91511 1.93896 1.94941 1.86454 1.90679 1.89805 1.92072 1.90863 1.92984 1.89948 -0.63272 -2.78116 1.41974 -2.68390 1.45085 -0.63144 1.39363 -0.75481 -2.83710 0.64105 -1.40971 2.80390 2.74338 0.69262 -1.37696 -1.40255 2.82987 0.76029 -1.16716 0.96188 2.97784 3.14013 -1.01402 1.00194 1.02857 -3.12558 -1.10962 -1.06449 1.01320 3.13853 0.88269 2.96039 -1.19747 2.99545 -1.21004 0.91529 3.11879 0.98149 -1.03347 -1.18721 2.95868 0.94372 1.00711 -1.13019 3.13804 2.76952 0.69381 -1.36073 0.66325 -1.41246 2.81618 -1.37657 2.83090 0.77636 -2.71329 1.42715 -0.64188 -0.65995 -2.80269 1.41146 1.36449 -0.77825 -2.84729 0.91335 2.99542 -1.20859 -1.20019 0.88189 2.96106 3.13864 -1.06246 1.01671 0.01273 2.14195 -2.07216 -2.11904 0.01018 2.07925 2.09151 -2.06245 0.00662 0.39045 2.48663 -1.61269 2.48045 -1.70656 0.47731 -1.69104 0.40514 2.58900 -1.08691 0.93828 3.11173 3.14051 -1.11748 1.05597 1.00946 3.03465 -1.07509 -0.40845 1.59273 -2.49623 -2.49484 -0.49366 1.70057 1.67687 -2.60513 -0.41090 1.07220 -0.95307 -3.12402 3.12501 1.09974 -1.07121 -1.02317 -3.04844 1.06380 1.08092 -1.05189 -3.08563 -0.96435 -3.09716 1.15229 -3.11575 1.03463 -0.99911 -0.99747 2.23992 1.00915 -2.03664 3.13494 0.08915 -1.08577 3.07976 1.04709 0.95768 -1.15998 3.09053 3.10921 0.99155 -1.04112 0.99593 -2.23335 -1.01209 2.04182 -3.13890 -0.08500 0.00506 2.10033 -2.10955 2.12003 -2.06788 0.00541 -2.08878 0.00649 2.07979 3.01884 -1.17815 0.93215 0.93848 3.02468 -1.14821 -1.17620 0.91000 3.02030 0.00391 -3.04802 3.04757 -0.00437 -0.41623 -2.52355 1.69854 1.59362 -0.51370 -2.57479 -2.50005 1.67582 -0.38527 0.41193 -1.70099 2.52082 2.50666 0.39373 -1.66764 -1.59687 2.57339 0.51203 0.00419 2.12082 -2.08241 2.08925 -2.07731 0.00265 -2.11513 0.00150 2.08145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.004540 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.793913e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 5 6 11 14 15 16 17 20 4 5 7 21 6 8 22 23 24 25 26 9 12 27 10 13 28 10 31 32 33 34 15 29 30 13 35 36 37 38 39 40 41 18 42 43 19 44 45 19 46 47 48 49 50 51 52 1.5553 1.5645 1.5339 1.5281 1.5354 1.5628 1.5542 1.5298 1.5785 1.5445 1.5702 1.1047 1.5406 1.571 1.1048 1.102 1.1046 1.1042 1.1021 1.5696 1.521 1.1041 1.5701 1.5207 1.1037 1.5621 1.106 1.1021 1.1021 1.106 1.5466 1.1037 1.1034 1.3651 1.0951 1.0951 1.0988 1.1004 1.1015 1.1034 1.1036 1.5424 1.1035 1.1017 1.5457 1.1013 1.1039 1.567 1.1013 1.1016 1.1017 1.1014 1.1013 1.099 1.1001 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 5 5 5 6 6 11 15 15 15 16 16 17 4 4 4 5 5 7 3 3 3 6 6 8 1 1 1 3 3 23 1 1 1 4 4 25 3 3 3 9 9 12 4 4 4 10 10 13 7 7 7 10 10 31 8 8 8 9 9 33 1 1 1 15 15 29 7 7 13 8 8 12 1 1 1 37 37 38 2 2 2 11 11 40 2 2 2 18 18 42 2 2 2 19 19 44 16 16 16 19 19 46 17 17 17 18 18 48 2 2 2 50 50 51 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 11 14 11 14 14 16 17 20 17 20 20 5 7 21 7 21 21 6 8 22 8 22 22 3 23 24 23 24 24 4 25 26 25 26 26 9 12 27 12 27 27 10 13 28 13 28 28 10 31 32 31 32 32 9 33 34 33 34 34 15 29 30 29 30 30 13 35 35 12 36 36 37 38 39 38 39 39 11 40 41 40 41 41 18 42 43 42 43 43 19 44 45 44 45 45 19 46 47 46 47 47 18 48 49 48 49 49 50 51 52 51 52 52 102.0809 113.4778 110.5884 109.3399 109.2298 111.6464 109.4063 113.6758 111.6238 102.0119 109.2069 110.4325 105.9704 109.3466 110.3051 113.0478 110.0618 108.1029 105.9133 109.2312 110.395 113.0016 110.3432 107.9556 105.9089 109.2642 106.3446 113.9138 110.4989 110.5275 105.7071 106.3468 108.4229 110.5221 115.088 110.271 106.0865 109.4744 110.4066 107.771 110.234 112.6266 106.2344 109.3233 110.3974 107.7653 110.294 112.5943 109.5669 109.5002 108.7071 111.1946 110.8526 106.9526 109.6661 108.7154 109.4552 110.8347 111.1775 106.9213 113.2964 106.0728 106.2257 110.9889 111.3043 108.6547 114.2936 121.747 123.7143 114.2776 121.768 123.7492 108.4944 110.1693 109.3633 108.835 109.3354 110.606 113.5522 106.0407 106.3124 111.247 110.811 108.582 105.0517 106.4828 108.737 111.988 114.7844 109.3446 105.116 109.6422 106.4954 113.8461 111.7357 109.6469 106.0416 109.7046 111.5634 111.6844 111.1638 106.7481 106.1279 111.422 109.7266 111.0944 111.7054 106.8257 109.2495 108.7397 110.0492 109.3547 110.5793 108.8378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 6 6 6 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 11 11 11 16 16 16 17 17 17 20 20 20 15 15 15 17 17 17 20 20 20 15 15 15 16 16 16 20 20 20 15 15 15 16 16 16 17 17 17 5 5 5 7 7 7 21 21 21 4 4 4 7 7 7 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 8 8 8 22 22 22 3 3 3 6 6 6 22 22 22 3 3 3 12 12 12 27 27 27 3 3 9 9 27 27 4 4 4 13 13 13 28 28 28 4 4 10 10 28 28 7 7 7 31 31 31 32 32 32 1 1 1 29 29 29 30 30 30 7 7 35 35 2 2 2 42 42 42 43 43 43 2 2 2 44 44 44 45 45 45 16 16 16 46 46 46 47 47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 15 29 30 15 29 30 15 29 30 37 38 39 37 38 39 37 38 39 11 40 41 11 40 41 11 40 41 18 42 43 18 42 43 18 42 43 19 44 45 19 44 45 19 44 45 50 51 52 50 51 52 50 51 52 6 8 22 6 8 22 6 8 22 1 23 24 1 23 24 1 23 24 9 12 27 9 12 27 9 12 27 1 25 26 1 25 26 1 25 26 10 13 28 10 13 28 10 13 28 10 31 32 10 31 32 10 31 32 13 35 13 35 13 35 9 33 34 9 33 34 9 33 34 12 36 12 36 12 36 8 33 34 8 33 34 8 33 34 2 40 41 2 40 41 2 40 41 8 36 8 36 19 46 47 19 46 47 19 46 47 18 48 49 18 48 49 18 48 49 17 48 49 17 48 49 17 48 -36.2248 -159.3262 81.36 -153.7544 83.1443 -36.1696 79.8916 -43.2097 -162.5236 36.7107 -80.8051 160.6231 157.1685 39.6527 -78.9191 -80.388 162.0961 43.5243 -66.8781 55.1212 170.6225 179.901 -58.0997 57.4016 58.915 -179.0857 -63.5844 -60.9392 58.1078 179.8771 50.6417 169.6888 -68.5419 171.6919 -69.2611 52.5082 178.7562 56.2995 -59.144 -67.9534 169.5899 54.1464 57.7687 -64.6879 179.8686 158.6787 39.7383 -77.9812 37.9992 -80.9412 161.3393 -78.8781 162.1815 44.462 -155.4909 81.7537 -36.8019 -37.8313 -160.5868 80.8576 78.1574 -44.598 -163.1536 52.3898 171.6753 -69.1962 -68.7137 50.5718 169.7003 179.8811 -60.8334 58.2951 0.7426 122.7346 -118.7082 -121.4028 0.5893 119.1465 119.8428 -118.1651 0.392 22.3451 142.4555 -92.4241 142.0962 -97.7934 27.3271 -96.9153 23.1951 148.3156 -62.2831 53.7507 178.2884 179.9234 -64.0428 60.495 57.8308 173.8646 -61.5977 -23.3984 91.2752 -143.0119 -142.9443 -28.2707 97.4422 96.0863 -149.24 -23.5271 61.4209 -54.6105 -178.9963 179.0377 63.0064 -61.3795 -58.6473 -174.6787 60.9355 61.9528 -60.2494 -176.768 -55.227 -177.4292 66.0522 -178.5057 59.2921 -57.2265 -57.145 128.3434 57.8137 -116.698 179.6205 5.1089 -62.1837 176.493 60.0321 54.8935 -66.4299 177.1092 178.1661 56.8428 -59.6181 57.0609 -127.9611 -57.991 116.987 -179.8488 -4.8708 0.2588 120.2978 -120.9244 121.4433 -118.5177 0.26 -119.717 0.322 119.0997 172.9317 -67.5371 53.3634 53.7192 173.2504 -65.8491 -67.4343 52.0969 172.9974 0.2242 -174.6405 174.6129 -0.2518 -23.8273 -144.5814 97.3417 91.3511 -29.403 -147.4799 -143.2043 96.0417 -22.0352 23.6314 -97.4265 144.4735 143.6372 22.5793 -95.5207 -91.476 147.4661 29.3661 0.2096 121.4783 -119.3466 119.6739 -119.0574 0.1178 -121.2165 0.0521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:20,14,18,19,12,13,9,10,16,17,15,11,5,6,7,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)/CRV:5.3,6.3,19.4,20.4/rA:52N4N4CCCCCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s4;s7;s8s9;s1;s7;s8s12;s1;s2s11;s2;s2;s16;s17s18;s2;s3;s4;s5;s5;s6;s6;s7;s8;s11;s11;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7846448 0.1547274 0.1458878 -10.20496 -10.20475 -10.19929 -10.19415 -10.18973 -10.14288 -10.14094 -10.13680 -10.13502 -10.10762 -10.10614 -10.09065 -10.09002 -10.07283 -10.07218 -1.20326 -1.19128 -1.02029 -1.00268 -0.97373 -0.94634 -0.94384 -0.93993 -0.92848 -0.89708 -0.87454 -0.86505 -0.85114 -0.80986 -0.80357 -0.79012 -0.76967 -0.75472 -0.74488 -0.74322 -0.72824 -0.72263 -0.71807 -0.69802 -0.69291 -0.68415 -0.66827 -0.66464 -0.65554 -0.64394 -0.63626 -0.63008 -0.62516 -0.61952 -0.61892 -0.61142 -0.60933 -0.60607 -0.60265 -0.59817 -0.57941 -0.57682 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.39678 -14.38785 -10.24121 -10.23758 -10.20898 -10.20496 -10.20475 -10.19929 -10.19415 -10.18973 -10.14288 -10.14094 -10.13680 -10.13502 -10.10762 -10.10614 -10.09065 -10.09002 -10.07283 -10.07218 -1.20326 -1.19128 -1.02029 -1.00268 -0.97373 -0.94634 -0.94384 -0.93993 -0.92848 -0.89708 -0.87454 -0.86505 -0.85114 -0.80986 -0.80357 -0.79012 -0.76967 -0.75472 -0.74488 -0.74322 -0.72824 -0.72263 -0.71807 -0.69802 -0.69291 -0.68415 -0.66827 -0.66464 -0.65554 -0.64394 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0.22146 -0.21454 -0.57611 -0.37169 -0.53307 0.64400 -0.44932 0.58625 0.23173 0.31941 -0.35811 -0.48945 -0.39963 -0.16547 0.09386 0.43347 0.00231 -0.45970 -0.57926 -0.59540 -0.36360 0.96629 0.42689 -0.81633 -0.06236 -0.26728 -0.26881 -0.53670 0.38130 -0.01355 -0.50146 0.21032 -0.55100 1.08245 0.03789 -1.27448 -0.57229 0.85436 0.40929 0.16479 -0.11763 -0.12698 -0.17065 0.15278 -0.03491 0.04938 0.00550 0.79408 0.36322 -0.33679 0.12551 -0.04089 -0.06011 -0.13773 -0.09364 -0.03185 -0.02756 0.02454 0.04129 -0.04253 -0.09937 0.12594 -0.04056 0.03007 -0.03620 -0.03604 -0.00063 -0.00348 -0.01317 0.00077 -0.00355 -0.00005 0.00077 0.00181 0.01266 -0.03435 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 22 H 1S 2S 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 52 H 1S 2S 1 12.6503 3.9391 0.7604 13.2712 -5.4695 -91.7334 -101.4600 -6.3539 -2.1617 1.0917 60.7514 -25.5124 -35.2390 -6.3539 -2.1617 1.0917 273.2615 11.3699 -5.2417 24.0409 -35.1913 -5.2863 7.4730 2.0316 3.6250 1.0729 -5535.5021 -1081.1311 -702.7516 -75.0495 1.4644 54.8266 -25.3836 20.5148 -32.8709 -1316.1159 -1296.2021 -302.5508 -37.1419 -12.7881 28.1367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:20,14,18,19,12,13,9,10,16,17,15,11,5,6,7,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)/CRV:5.3,6.3,19.4,20.4/rA:52N4N4CCCCCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s4;s7;s8s9;s1;s7;s8s12;s1;s2s11;s2;s2;s16;s17s18;s2;s3;s4;s5;s5;s6;s6;s7;s8;s11;s11;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8232496 0.1466087 0.1397761 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= 259 259 259 259 259 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 17020 NPrTT= 83952 LenC2= 15004 LenP2D= 47246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.13D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 257 257 257 258 258 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -812.525186141728 -812.362860798432 0.162325343296 -812.808892913351 -0.446032114919 -812.884064838866 -0.075171925516 -812.889256713576 -0.005191874709 -812.889461978333 -0.000205264757 -812.889565957666 -0.000103979333 -812.889569284623 -0.000003326957 -812.889040400741 0.000528883882 -812.889045727484 -0.000005326743 -812.889045506739 0.000000220745 -812.889045856218 -0.000000349479 -812.889045865635 -0.000000009417 -812.889045866690 -0.000000001055 -812.889045866787 -0.000000000096 -812.889045866804 -0.000000000017 -812.889045867 16 8.086694849107e+02 -5.258580989448e+03 1.930457621679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230910 IEndB= 230910 NGot= 402653184 MDV= 402508875 LenX= 402508875 LenY= 402438738 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. 4.97701952e+00 1.54974818e+00 2.99166115e-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 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 1 1 1 0.014809048 0.000619994 -0.004081098 -0.009196766 0.005980171 0.004040947 -0.001782540 0.003800167 0.011281783 -0.004567531 0.011206603 0.000624241 -0.006357286 -0.013023010 0.010375594 -0.011323117 0.003692701 -0.014934682 0.000357455 -0.004184515 0.004888393 -0.001718791 0.003119640 -0.005967513 -0.009804095 -0.008264890 0.007892066 -0.013642340 0.001154842 -0.006698849 0.007542580 -0.002556501 -0.020788379 0.004630347 -0.007930268 0.019763743 -0.003912486 0.014944122 -0.015949945 -0.007770480 0.022572252 0.013832098 -0.007565325 0.004898348 0.020797039 0.009681553 0.000388573 0.017608010 -0.007022737 -0.014486596 -0.009005896 0.021225639 -0.003955342 0.007802479 0.006321702 -0.016465333 -0.014227453 0.018768594 0.013160943 -0.016554815 0.002644248 -0.003191200 -0.004812788 0.003462858 -0.005192200 -0.002007406 0.002122117 0.003967866 -0.005134773 -0.000421720 0.007449720 -0.004412020 0.003445584 -0.000307252 0.009221080 0.005192899 -0.003147670 0.005574416 -0.000434882 0.002096456 -0.002529978 0.001034351 -0.001720048 0.003263005 -0.002591095 0.007201244 0.008210951 -0.006522673 -0.003842064 0.008548800 0.002053830 0.001407780 0.001522393 0.003531760 0.002311521 0.000115078 0.003669354 0.001823502 0.000932854 0.001795669 0.002257838 0.000069651 0.003253141 -0.009712446 -0.004069283 0.002220081 -0.006805376 -0.007699519 0.004391183 -0.007279436 -0.005050600 -0.000298326 -0.005230711 -0.002480228 0.000158586 -0.006179017 -0.003614738 0.003274862 -0.008098610 -0.007834430 0.005481254 0.003841281 -0.008860120 -0.003714874 0.002352835 -0.008221092 -0.007139810 -0.002306028 -0.004582622 0.000384970 0.003740629 0.006560656 0.002805662 0.007521245 0.002346864 -0.003985506 0.005387734 -0.002938045 -0.005851004 0.000230717 0.000228459 -0.003355198 0.002276138 0.003982532 -0.002096985 0.006546019 -0.000315918 -0.003389432 -0.004904713 0.004149984 -0.007534944 -0.002881447 0.005685388 -0.002259380 -0.004286212 0.003453687 0.022572252 0.007697598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -812.902828407189 -812.903031410982 -0.000203003793 -812.903029901167 0.000001509815 -812.903061445890 -0.000031544723 -812.903064528881 -0.000003082991 -812.903062835639 0.000001693242 -812.903065786513 -0.000002950874 -812.903065823583 -0.000000037070 -812.903065823851 -0.000000000267 -812.903065823914 -0.000000000064 -812.903065823940 -0.000000000025 -812.903065824 11 8.085130364384e+02 -5.232455190852e+03 1.917569095743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230910 IEndB= 230910 NGot= 402653184 MDV= 402508875 LenX= 402508875 LenY= 402438738 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.389856 -14.380393 -10.239579 -10.235975 -10.208449 -10.204765 -10.202976 -10.196816 -10.193257 -10.188982 -10.145505 -10.143766 -10.138564 -10.137077 -10.109291 -10.107959 -10.091863 -10.091337 -10.075073 -10.074519 -1.194016 -1.181305 -1.017496 -0.997496 -0.968490 -0.942424 -0.939462 -0.935777 -0.928710 -0.895704 -0.870782 -0.860431 -0.849098 -0.807363 -0.800808 -0.788909 -0.764336 -0.752304 -0.742071 -0.738293 -0.722160 -0.720398 -0.714071 -0.702076 -0.692836 -0.684903 -0.668595 -0.665228 -0.651310 -0.641029 -0.633081 -0.629877 -0.625540 -0.621368 -0.617763 -0.614341 -0.609843 -0.607596 -0.604017 -0.596580 -0.586658 -0.575769 -0.568124 -0.561086 -0.557535 -0.557275 -0.538293 -0.536808 -0.529387 -0.526114 -0.523283 -0.506054 -0.466309 -0.462265 -0.448819 -0.414366 -0.265168 -0.227221 -0.221451 -0.208854 -0.202958 -0.198523 -0.194567 -0.190094 -0.184864 -0.177068 -0.172931 -0.170004 -0.163918 -0.151627 -0.146138 -0.138019 -0.127208 -0.125559 -0.118603 -0.112289 -0.109744 -0.102834 -0.101626 -0.095909 -0.093594 -0.085747 -0.076925 -0.076324 -0.069807 -0.068344 -0.064024 -0.061660 -0.056743 -0.055056 -0.049093 -0.044949 -0.043803 -0.035317 -0.029544 -0.026860 -0.024792 -0.018768 -0.016657 -0.007202 -0.002090 0.004422 0.016746 0.019905 0.022628 0.027100 0.033255 0.036667 0.041846 0.043128 0.046879 0.047805 0.054129 0.056718 0.062067 0.067467 0.070325 0.071545 0.078464 0.080916 0.086038 0.094251 0.103031 0.106473 0.111172 0.114179 0.119279 0.127361 0.130217 0.137542 0.142110 0.153084 0.155538 0.158688 0.172340 0.176572 0.190279 0.193373 0.199389 0.203504 0.208852 0.216402 0.219256 0.224233 0.232086 0.238739 0.248847 0.255756 0.277640 0.283081 0.287973 0.295601 0.296982 0.307927 0.321202 0.337188 0.357449 0.366344 0.377615 0.389637 0.398966 0.408210 0.460701 0.466643 0.481598 0.485452 0.500324 0.537109 0.540434 0.564998 0.594262 0.598407 0.614968 0.655218 0.666122 0.686917 0.691344 0.698349 0.711362 0.718438 0.723115 0.746965 0.747551 0.763260 0.770166 0.780109 0.793720 0.798782 0.802966 0.811564 0.821314 0.833614 0.838992 0.858891 0.866049 0.878052 0.879937 0.896260 0.898365 0.903310 0.918381 0.930656 0.944271 0.946147 0.960567 0.969155 0.982893 0.996842 1.003908 1.024254 1.028722 1.041208 1.053270 1.068477 1.083120 1.105462 1.130703 1.192368 1.226132 1.253615 1.295491 1.326129 1.379655 1.476385 22.174018 22.216359 22.253208 22.292250 22.310213 22.314558 22.330843 22.342193 22.348038 22.370206 22.395993 22.423251 22.424381 22.452307 22.454339 22.480466 22.515896 22.534928 31.194762 31.214411 22.049767 22.049599 15.956956 15.956813 15.957352 15.957189 15.955833 15.955618 15.956135 15.956002 15.957377 15.957292 15.957572 15.957494 15.958211 15.958237 15.954549 15.956764 15.957878 15.957693 1.731752 1.764526 1.362809 1.382044 1.483189 1.424532 1.425324 1.432528 1.434656 1.513128 1.458816 1.507015 1.520744 1.449415 1.413758 1.394660 1.278286 1.300409 1.321629 1.172170 1.197340 1.307703 1.388015 1.141543 1.098785 1.176466 1.093777 1.090739 1.038605 1.186204 1.212522 1.210651 1.151797 1.167096 1.138846 1.235344 1.224487 1.350412 1.280281 1.427560 1.165424 1.155255 1.353537 1.292039 1.233000 1.246257 1.197454 1.288545 1.131473 1.235804 1.304433 1.205786 1.384396 1.345236 1.287787 1.216199 1.900530 1.350179 1.421139 1.874072 1.839242 1.687986 1.720831 1.364523 1.616277 1.624050 1.672243 1.263661 1.272645 1.297459 1.245522 1.088997 1.064089 1.092681 1.172468 1.295665 1.153772 1.350513 1.282836 1.373624 1.284649 1.285296 1.281912 1.389002 1.473698 1.292692 1.461729 1.502508 1.356749 1.271836 1.348533 1.494900 1.460808 1.241696 1.524345 1.329466 1.400350 1.567234 1.618924 1.361248 1.585847 1.741822 1.487641 1.505301 1.396028 1.274187 1.676596 1.387230 1.544296 1.728090 1.485707 1.537780 1.335392 1.445298 1.720330 1.387831 1.497826 1.634931 1.874980 1.622342 1.316476 1.752938 1.600724 1.438840 1.393437 1.681600 1.524220 1.314920 1.429201 1.493944 1.579835 1.430492 1.786127 1.760229 2.074624 1.792108 1.445634 1.863621 1.741930 2.312976 1.996148 1.796431 1.734895 1.793942 1.918016 1.961011 2.200742 2.315909 1.678850 1.805478 1.871400 2.193186 1.945456 1.661778 2.046634 1.885765 1.884999 1.650331 1.836073 2.073642 1.965582 1.987269 2.005195 2.976710 2.363192 2.552829 2.235149 2.352632 2.006069 2.480560 2.505511 2.235799 2.741234 2.837571 2.859678 2.827423 2.861145 2.928054 2.801742 2.947442 2.998390 2.988436 3.019557 3.063252 2.964583 2.857775 2.626315 2.749977 2.959799 3.000199 2.856042 2.759999 2.654293 2.674480 2.783755 2.939129 2.921718 2.823903 2.948958 2.702297 2.727809 2.653080 2.714056 2.653937 2.687100 2.705129 2.700731 2.695119 2.697997 2.738666 2.791595 2.754665 2.778450 2.819508 2.985073 2.827025 2.782087 2.981290 3.010488 2.930304 4.198918 3.285776 3.992179 3.188002 57.399754 57.405081 57.400198 57.402980 57.401369 57.408986 57.400822 57.396669 57.409350 57.392176 57.404062 57.403749 57.373740 57.389872 57.390054 57.399045 57.399260 57.372941 80.068981 80.068456 8.085130364384D+02 PT4930.500S Mon Nov 6 23:51:12 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|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|52 H 1S|2S 1.15949 0.83075 0.83258 0.78445 0.98506 1.00005 1.00198 0.18403 0.13536 0.16076 1.15949 0.83077 0.83222 0.78432 0.98331 1.00434 0.99885 0.17656 0.15666 0.16250 1.17435 0.81399 0.72122 0.60806 0.82255 0.88996 0.90058 0.00064 0.06071 0.20040 1.17434 0.81401 0.72095 0.60296 0.85830 0.90466 0.85265 0.04361 0.20637 0.00296 1.17439 0.81397 0.73377 0.69729 0.90559 0.82863 0.87743 0.13264 0.13751 0.17349 1.17440 0.81395 0.73483 0.69791 0.79951 0.97739 0.82877 0.06363 0.27749 0.09969 1.17431 0.81407 0.72285 0.62766 0.87143 0.85007 0.90517 0.07120 0.06477 0.12951 1.17431 0.81407 0.72286 0.63303 0.86213 0.86850 0.89623 0.04727 0.06862 0.15177 1.17428 0.81420 0.72339 0.63674 0.84393 0.92367 0.89596 0.07771 0.22862 0.15584 1.17428 0.81420 0.72329 0.63709 0.87144 0.91965 0.87272 0.11388 0.21489 0.13445 1.17432 0.81411 0.72699 0.68147 0.77571 0.96367 0.88511 0.01679 0.22297 0.10426 1.17441 0.81405 0.75077 0.52357 0.78864 0.91765 0.89973 0.24802 0.15587 -0.01472 1.17441 0.81405 0.75157 0.52547 0.77190 0.87397 0.95779 0.20082 0.04336 0.13836 1.17425 0.81423 0.73266 0.72633 0.98633 0.78589 0.91086 0.23335 0.08159 0.16227 1.17433 0.81412 0.72693 0.68265 0.77399 0.96191 0.88681 0.00194 0.25899 0.10575 1.17440 0.81408 0.73888 0.65007 0.82231 0.95356 0.82865 0.10135 0.19551 0.09794 1.17439 0.81410 0.73779 0.65142 0.95302 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H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.074507 -0.089015 -0.192447 -0.180828 -0.474699 -0.467579 -0.231055 -0.238783 -0.474333 -0.475876 -0.365394 -0.257994 -0.251702 -0.607756 -0.387423 -0.376754 -0.381252 -0.464196 -0.476935 -0.606183 0.304794 0.308171 0.290991 0.288011 0.295207 0.299500 0.258722 0.265569 0.299585 0.284297 0.242376 0.266428 0.267388 0.243363 0.273995 0.276753 0.306718 0.260365 0.277733 0.289227 0.302391 0.288369 0.300803 0.292973 0.280105 0.288662 0.290689 0.288263 0.289271 0.282013 0.305817 0.266160 2.00000 -10.20476 -10.20298 -10.19682 -10.19326 -10.18898 -10.14550 -10.14377 -10.13856 -10.13708 -10.10929 -10.10796 -10.09186 -10.09134 -10.07507 -10.07452 -1.19402 -1.18130 -1.01750 -0.99750 -0.96849 -0.94242 -0.93946 -0.93578 -0.92871 -0.89570 -0.87078 -0.86043 -0.84910 -0.80736 -0.80081 -0.78891 -0.76434 -0.75230 -0.74207 -0.73829 -0.72216 -0.72040 -0.71407 -0.70208 -0.69284 -0.68490 -0.66860 -0.66523 -0.65131 -0.64103 -0.63308 -0.62988 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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 H 1S 2S 22 H 1S 2S 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 52 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|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|52 H 1S|2S 1.15953 0.83073 0.83173 0.79368 0.97316 0.99656 0.99816 0.18615 0.15188 0.17257 1.15953 0.83075 0.83169 0.79229 0.97658 0.99674 0.99500 0.18673 0.16482 0.17298 1.17436 0.81400 0.72133 0.60998 0.82120 0.88237 0.90398 -0.00207 0.06306 0.20122 1.17435 0.81402 0.72087 0.60765 0.85408 0.90627 0.84981 0.03419 0.20341 0.02861 1.17442 0.81393 0.73707 0.69252 0.90169 0.79871 0.90226 0.13386 0.10796 0.21309 1.17444 0.81391 0.73843 0.69347 0.80059 0.97925 0.81747 0.06807 0.29572 0.07994 1.17434 0.81407 0.72275 0.63798 0.86045 0.85338 0.90257 0.07308 0.07356 0.11578 1.17434 0.81407 0.72270 0.64224 0.85010 0.87407 0.89239 0.05139 0.07869 0.13569 1.17431 0.81420 0.72436 0.64287 0.84191 0.91438 0.89436 0.08562 0.21200 0.15941 1.17431 0.81420 0.72423 0.64298 0.87022 0.91323 0.86747 0.12090 0.19687 0.13748 1.17432 0.81410 0.73013 0.67556 0.76751 0.97786 0.88494 0.00833 0.23359 0.10032 1.17445 0.81408 0.75048 0.53726 0.77192 0.92218 0.88921 0.25277 0.15326 -0.01297 1.17445 0.81408 0.75124 0.53882 0.75726 0.87613 0.94825 0.21709 0.02763 0.14201 1.17428 0.81420 0.73747 0.72332 0.99572 0.79010 0.89204 0.22133 0.08168 0.14134 1.17433 0.81411 0.72994 0.67861 0.77668 0.96319 0.88831 0.01055 0.24193 0.10888 1.17444 0.81402 0.74204 0.65195 0.81191 0.96564 0.81736 0.08048 0.23116 0.08535 1.17442 0.81406 0.74078 0.65089 0.94837 0.70713 0.94514 0.12536 0.04875 0.23031 1.17425 0.81428 0.72290 0.64249 0.89980 0.87782 0.89767 0.11826 0.14442 0.17165 1.17426 0.81427 0.72311 0.64685 0.81548 0.93660 0.92062 0.05908 0.19278 0.18387 1.17428 0.81423 0.73732 0.72633 0.96309 0.86665 0.84798 0.19159 0.13313 0.11623 0.51701 0.17981 0.51715 0.17657 0.51301 0.20087 0.51043 0.20234 0.51016 0.19984 0.51126 0.18705 0.51545 0.22743 0.51507 0.22090 0.51036 0.20054 0.51070 0.19717 0.51372 0.25042 0.51252 0.21946 0.51244 0.21944 0.51361 0.25000 0.51196 0.22067 0.51161 0.21789 0.50597 0.18987 0.50988 0.23007 0.50687 0.22422 0.51045 0.19317 0.51078 0.19621 0.51264 0.20773 0.50980 0.18645 0.51166 0.19733 0.51261 0.21203 0.50672 0.20470 0.51163 0.19845 0.51147 0.20010 0.50710 0.20422 0.50656 0.21918 0.50562 0.19207 0.50935 0.22340 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 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 H H H -0.094155 -0.107105 -0.189431 -0.193276 -0.475518 -0.461277 -0.227957 -0.235673 -0.463424 -0.461891 -0.366656 -0.252649 -0.246955 -0.571484 -0.386520 -0.374366 -0.385207 -0.463538 -0.466913 -0.570829 0.303179 0.306275 0.286117 0.287233 0.289999 0.301687 0.257120 0.264026 0.289100 0.292128 0.235868 0.268018 0.268122 0.236390 0.267372 0.270508 0.304154 0.260057 0.268909 0.296381 0.293018 0.279631 0.303747 0.291010 0.275362 0.288573 0.289920 0.288432 0.288676 0.274260 0.302308 0.267245 2.00000 5.04819466e+00 1.38335411e+00 3.15447569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.8312 3.5161 0.8018 13.3284 -0.5175 -93.4774 -102.0493 -6.3578 -1.4312 0.8936 64.8306 -28.1293 -36.7013 -6.3578 -1.4312 0.8936 295.3695 4.4553 -4.0930 21.6926 -36.9307 -3.3282 7.2176 0.9728 3.0571 -0.0381 -5792.9230 -1023.7548 -702.8480 -94.2037 -10.8351 67.4547 -23.0242 0.9482 -28.1716 -1382.7361 -1366.5963 -292.2254 -37.7241 -14.5402 31.8865 0 -812.9030658 4.076E-9 2.529E-5 48.1999439,-20.9134518,-27.2864921,-4.7268952,-1.0640505,0.6643439 C01 [X(C18H32N2)] 4.6476423 1.2143958 0.272522 @ 0.000063719 -0.000006171 0.000018953 -0.000094497 0.000044249 0.000069772 -0.000037978 -0.000026837 0.000040540 0.000047100 0.000051667 -0.000008215 -0.000018468 -0.000061050 -0.000043884 -0.000011075 0.000015788 -0.000026185 0.000026950 0.000050877 -0.000032700 -0.000032665 -0.000044097 -0.000005961 -0.000060449 -0.000014059 -0.000005844 -0.000031638 -0.000023807 -0.000016346 0.000007831 0.000009640 -0.000048898 -0.000007917 -0.000004004 0.000029122 0.000002120 0.000040202 -0.000020248 -0.000023955 0.000029945 0.000028032 0.000025240 -0.000008567 0.000040346 -0.000001605 0.000005015 0.000065174 -0.000035006 -0.000038168 -0.000012879 0.000060875 -0.000005540 0.000015245 0.000055278 -0.000025651 -0.000013045 0.000041719 -0.000004467 0.000003308 -0.000010971 -0.000011090 -0.000011643 -0.000002700 -0.000016881 0.000019150 0.000010662 -0.000012363 0.000011846 0.000016968 0.000012894 0.000005814 -0.000008090 0.000014949 0.000032519 0.000006626 0.000019168 0.000004009 0.000003429 -0.000021697 -0.000013838 -0.000003617 0.000006787 -0.000006333 -0.000009926 0.000003918 0.000022369 -0.000001190 0.000006526 0.000004760 0.000012548 -0.000012301 -0.000016321 0.000014881 -0.000008237 -0.000032103 0.000001472 0.000005519 -0.000005137 0.000033310 0.000012315 -0.000012223 0.000003753 -0.000004107 -0.000023756 0.000006403 0.000003380 -0.000014043 0.000002183 -0.000008885 0.000011208 -0.000023308 -0.000007172 0.000002253 -0.000003867 -0.000015553 0.000020415 0.000009025 -0.000002087 0.000001795 0.000007098 -0.000027087 -0.000026232 -0.000007500 0.000003263 -0.000048130 0.000008330 0.000013733 0.000031494 -0.000023104 0.000005083 -0.000028188 0.000015356 0.000027030 -0.000025246 -0.000007435 -0.000026067 -0.000020735 -0.000021695 -0.000006320 0.000005717 0.000001407 0.000008935 0.000006885 0.000010029 0.000012463 0.000018005 -0.000012553 -0.000009227 -0.000004682 -0.000019952 0.000027909 0.000000934 0.000016852 0.000020237 0.000013149 244.2059999999999 AuxInfo=1/0/N:20,14,18,19,12,13,9,10,16,17,15,11,5,6,7,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)/CRV:5.3,6.3,19.4,20.4/rA:52N4N4CCCCCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s4;s7;s8s9;s1;s7;s8s12;s1;s2s11;s2;s2;s16;s17s18;s2;s3;s4;s5;s5;s6;s6;s7;s8;s11;s11;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000203080 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H32N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.2059999999999 2 1 AuxInfo=1/0/N:20,14,18,19,12,13,9,10,16,17,15,11,5,6,7,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)/CRV:5.3,6.3,19.4,20.4/rA:52N4N4CCCCCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s4;s7;s8s9;s1;s7;s8s12;s1;s2s11;s2;s2;s16;s17s18;s2;s3;s4;s5;s5;s6;s6;s7;s8;s11;s11;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21276.inp" -scrdir="/scratch/" chk=000203080-Freq.chk nprocshared=4 mem=3GB #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 000203080 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000690 0.000162 0.084417 0.023990 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.942557e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1693.4700263264 264 608 264 76 76 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 52 52 52 1.00e+00 60 F C18H32N2(2+) 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 0 244.2059999999999 AuxInfo=1/0/N:20,14,18,19,12,13,9,10,16,17,15,11,5,6,7,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)/CRV:5.3,6.3,19.4,20.4/rA:52N4N4CCCCCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s4;s7;s8s9;s1;s7;s8s12;s1;s2s11;s2;s2;s16;s17s18;s2;s3;s4;s5;s5;s6;s6;s7;s8;s11;s11;s9;s9;s10;s10;s12;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8232497 0.1466087 0.1397761 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= 17020 NPrTT= 83952 LenC2= 15004 LenP2D= 47246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.13D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 258 258 258 258 258 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -812.543122233757 -812.284086918168 0.259035315588 -812.795293551491 -0.511206633323 -812.898029568937 -0.102736017446 -812.902409426628 -0.004379857692 -812.902705553944 -0.000296127315 -812.902850975033 -0.000145421089 -812.902858309804 -0.000007334771 -812.903180602772 -0.000322292969 -812.903184450521 -0.000003847749 -812.903182593541 0.000001856980 -812.903185342701 -0.000002749160 -812.903185395974 -0.000000053273 -812.903185396420 -0.000000000446 -812.903185396434 -0.000000000015 -812.903185396446 -0.000000000011 -812.903185396 16 8.085125440511e+02 -5.232455065273e+03 1.917569309499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231358 IEndB= 231358 NGot= 402653184 MDV= 402508427 LenX= 402508427 LenY= 402438290 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652396 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= 780000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 1.84D+02 6.06D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 2.04D+01 1.13D+00. 156 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 3.68D-02 1.52D-02. 156 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 6.79D-06 1.51D-04. 61 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 4.36D-10 1.40D-06. 3 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.89D-14 9.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 688 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.243 -0.120 171.381 2.333 1.867 165.655 305.936 4.885 296.231 6.550 11.020 310.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8301.600S Tue Nov 7 00:26:01 2017 -14.38987 -14.38038 -10.23959 -10.23598 -10.20846 -10.20479 -10.20298 -10.19683 -10.19326 -10.18897 -10.14552 -10.14379 -10.13858 -10.13707 -10.10929 -10.10794 -10.09184 -10.09131 -10.07507 -10.07450 -1.19402 -1.18130 -1.01750 -0.99750 -0.96850 -0.94243 -0.93947 -0.93576 -0.92872 -0.89571 -0.87078 -0.86042 -0.84909 -0.80737 -0.80081 -0.78891 -0.76434 -0.75230 -0.74208 -0.73830 -0.72216 -0.72039 -0.71407 -0.70208 -0.69284 -0.68490 -0.66860 -0.66523 -0.65131 -0.64103 -0.63308 -0.62988 -0.62554 -0.62136 -0.61776 -0.61434 -0.60984 -0.60760 -0.60402 -0.59658 -0.58666 -0.57576 -0.56813 -0.56109 -0.55753 -0.55727 -0.53829 -0.53680 -0.52939 -0.52611 -0.52328 -0.50605 -0.46630 -0.46226 -0.44881 -0.41434 -0.26518 -0.22722 -0.22146 -0.20885 -0.20295 -0.19852 -0.19456 -0.19010 -0.18486 -0.17708 -0.17293 -0.17002 -0.16392 -0.15164 -0.14616 -0.13803 -0.12723 -0.12558 -0.11862 -0.11231 -0.10974 -0.10284 -0.10163 -0.09591 -0.09360 -0.08575 -0.07693 -0.07633 -0.06981 -0.06834 -0.06403 -0.06166 -0.05675 -0.05505 -0.04908 -0.04495 -0.04379 -0.03531 -0.02956 -0.02684 -0.02480 -0.01877 -0.01667 -0.00720 -0.00208 0.00442 0.01674 0.01990 0.02263 0.02710 0.03326 0.03665 0.04185 0.04314 0.04687 0.04780 0.05409 0.05670 0.06207 0.06746 0.07033 0.07154 0.07846 0.08092 0.08604 0.09425 0.10301 0.10648 0.11117 0.11418 0.11927 0.12736 0.13024 0.13756 0.14211 0.15307 0.15556 0.15868 0.17232 0.17658 0.19031 0.19337 0.19938 0.20350 0.20884 0.21640 0.21929 0.22424 0.23207 0.23874 0.24884 0.25575 0.27765 0.28308 0.28796 0.29561 0.29700 0.30793 0.32119 0.33717 0.35743 0.36634 0.37756 0.38962 0.39897 0.40819 0.46067 0.46664 0.48161 0.48537 0.50031 0.53715 0.54046 0.56498 0.59426 0.59840 0.61497 0.65524 0.66612 0.68692 0.69132 0.69835 0.71136 0.71843 0.72310 0.74696 0.74754 0.76327 0.77017 0.78011 0.79371 0.79878 0.80299 0.81157 0.82129 0.83360 0.83898 0.85887 0.86605 0.87804 0.87994 0.89628 0.89836 0.90330 0.91838 0.93065 0.94427 0.94614 0.96057 0.96918 0.98289 0.99684 1.00392 1.02425 1.02872 1.04121 1.05328 1.06849 1.08313 1.10546 1.13069 1.19236 1.22612 1.25360 1.29549 1.32616 1.37965 1.47639 22.17401 22.21636 22.25320 22.29224 22.31020 22.31454 22.33083 22.34218 22.34804 22.37019 22.39600 22.42326 22.42437 22.45231 22.45434 22.48047 22.51591 22.53494 31.19475 31.21442 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 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 H H H -0.093876 -0.107114 -0.189314 -0.193525 -0.475902 -0.460974 -0.228272 -0.235493 -0.463338 -0.461829 -0.367175 -0.252344 -0.247165 -0.571516 -0.386298 -0.374606 -0.385252 -0.463612 -0.466872 -0.571022 0.303255 0.306286 0.286139 0.287287 0.289895 0.301657 0.257164 0.263994 0.289163 0.292221 0.235881 0.268002 0.268076 0.236342 0.267336 0.270567 0.304168 0.260042 0.268933 0.296352 0.293014 0.279754 0.303811 0.291037 0.275456 0.288602 0.289969 0.288439 0.288686 0.274308 0.302343 0.267323 2.00000 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 N N C C C C C C C C C C C C C C C C C C -0.093876 -0.107114 0.113941 0.112760 0.097524 0.130578 0.028891 0.028502 0.040544 0.042589 0.214209 0.014992 0.023402 0.261627 0.203068 0.208960 0.181241 0.114959 0.110253 0.272952 2.00000 -4.60778104e+00 1.38619535e+00 -3.27081387e-02 2.25243068e+02 -1.20244824e-01 1.71381065e+02 2.33292305e+00 1.86693472e+00 1.65655437e+02 -12.1936 -0.0007 -0.0005 -0.0002 7.9887 20.9404 29.6580 36.6553 55.5005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8402 36.3520 55.3396 85.8539 97.9854 106.6144 128.2604 177.8992 185.4248 209.0733 218.7691 232.2327 242.7259 252.8143 267.6978 309.1170 331.0706 354.5725 370.7574 396.8235 405.1818 418.2047 431.7383 454.4095 479.1053 560.5504 563.1809 586.8607 618.8365 633.9408 667.3310 689.8367 712.2056 731.2805 743.2228 760.2007 788.5424 798.2912 809.7611 809.9414 810.9625 853.2321 872.4656 890.0757 893.1014 898.5453 903.1761 913.5979 939.8551 949.0059 959.8914 966.9940 970.9011 982.3559 995.1064 1002.0672 1017.5173 1018.8722 1027.1708 1050.2123 1057.0143 1063.4990 1074.1805 1076.6560 1085.5634 1094.0848 1107.9371 1131.0594 1142.2179 1157.2742 1164.5409 1166.5029 1189.9367 1194.5989 1212.6590 1222.8359 1224.7938 1226.5789 1229.7313 1236.2104 1239.1025 1244.7304 1255.0422 1271.2086 1294.2941 1302.1746 1306.8979 1307.8207 1311.8565 1314.8648 1318.8845 1326.0570 1331.8072 1335.6296 1341.9930 1347.6294 1357.9761 1359.7450 1370.9756 1378.4081 1414.0295 1430.2613 1436.3038 1450.9838 1454.0847 1461.2719 1467.3632 1470.9330 1471.4665 1474.3581 1479.8715 1482.9427 1484.6288 1489.5276 1493.9280 1498.1605 1505.8344 1617.6424 3003.4067 3012.9813 3017.1151 3017.4284 3020.2305 3023.4513 3027.8076 3029.2972 3030.1720 3032.2310 3033.2139 3037.0436 3044.3971 3045.9642 3052.8356 3053.2283 3073.7181 3086.5284 3093.6780 3095.7594 3102.1186 3107.2447 3108.9054 3109.9704 3116.5039 3126.8637 3136.1378 3140.3671 3144.1093 3152.9115 3154.5731 3165.2749 2.8954 4.0160 3.4581 2.9539 1.7170 2.6954 2.7296 2.5424 2.5457 2.0155 1.8871 1.5997 1.9899 1.4048 2.0554 2.4865 2.2311 2.5690 2.3404 2.8667 2.6073 2.2229 2.3061 2.7698 3.1420 4.0080 3.8559 3.4912 4.6846 3.6776 3.2609 2.8564 2.5638 2.2223 1.8649 4.0430 1.4747 1.6736 1.6152 1.5563 2.2138 2.6272 3.1741 2.7448 2.5725 2.5496 2.7077 2.2552 2.5687 2.7257 2.1283 1.9322 1.4145 2.0546 1.6489 2.6032 2.5084 2.6751 1.9400 3.6862 2.2553 2.2302 1.7659 1.9038 2.4523 1.9845 1.7013 1.0603 1.7750 1.6460 1.2189 1.3974 1.2665 1.5046 1.2950 1.3958 1.2294 1.1901 1.2664 1.2159 1.3778 1.4319 1.4275 1.4317 1.2819 1.2454 1.2410 1.2657 1.2410 1.2282 1.3001 1.3101 1.3092 1.3615 1.3330 1.3496 1.4525 1.2645 1.7417 1.3193 1.2997 1.1509 1.1501 1.0832 1.0753 1.0719 1.0765 1.0752 1.0641 1.0626 1.0602 1.0632 1.0874 1.0688 1.0777 1.0660 1.0883 5.7304 1.0642 1.0624 1.0707 1.0765 1.0613 1.0564 1.0366 1.0460 1.0520 1.0542 1.0855 1.0595 1.0621 1.0872 1.0651 1.0884 1.0997 1.1067 1.1017 1.1046 1.1073 1.1084 1.1065 1.1080 1.1079 1.1077 1.0872 1.1057 1.1060 1.1035 1.1037 1.1048 0.0014 0.0031 0.0062 0.0128 0.0097 0.0181 0.0265 0.0474 0.0516 0.0519 0.0532 0.0508 0.0691 0.0529 0.0868 0.1400 0.1441 0.1903 0.1895 0.2660 0.2522 0.2291 0.2533 0.3370 0.4249 0.7420 0.7206 0.7084 1.0570 0.8708 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