Gaussian 09 GINC-KIMIK2033 CBGUSER 000193507 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:19,20,21,22,13,14,9,10,5,6,7,8,17,18,11,12,15,16,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:56O1O1CCCCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s9;s10;s3;s4;s1s7s11;s2s8s12;s11;s12;s17;s17;s18;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23641.inp" -scrdir="/scratch/" chk=000193507.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193507 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 16 4 5 7 13 6 8 14 9 23 24 10 25 26 15 27 28 16 29 30 11 31 32 12 33 34 15 17 35 16 18 36 37 38 39 40 41 42 19 20 43 21 22 44 45 46 47 48 49 50 51 52 53 54 55 56 1.211 1.2111 1.5866 1.5513 1.5507 1.5388 1.5521 1.5494 1.5394 1.5327 1.1082 1.1072 1.5317 1.1078 1.1108 1.5116 1.1099 1.1112 1.5122 1.1087 1.1101 1.5373 1.109 1.1087 1.5374 1.1087 1.1087 1.5259 1.5519 1.1202 1.5263 1.5519 1.1201 1.0968 1.0957 1.0959 1.0969 1.0969 1.0941 1.5331 1.5338 1.1184 1.5338 1.533 1.1184 1.0975 1.0953 1.0953 1.096 1.0955 1.0961 1.0959 1.0957 1.096 1.0955 1.0955 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 23 4 4 4 10 10 25 3 3 3 15 15 27 4 4 4 16 16 29 5 5 5 11 11 31 6 6 6 12 12 33 9 9 9 15 15 17 10 10 10 16 16 18 3 3 3 37 37 38 4 4 4 40 40 41 1 1 7 2 2 8 11 11 11 19 19 20 12 12 12 21 21 22 17 17 17 45 45 46 17 17 17 48 48 49 18 18 18 51 51 52 18 18 18 54 54 55 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 5 7 13 7 13 13 6 8 14 8 14 14 9 23 24 23 24 24 10 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 15 17 35 17 35 35 16 18 36 18 36 36 37 38 39 38 39 39 40 41 42 41 42 42 7 11 11 8 12 12 19 20 43 20 43 43 21 22 44 22 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 109.7563 109.817 110.2986 108.9359 109.4602 108.5443 110.0955 109.7474 110.0435 108.8583 109.4556 108.6101 113.3764 109.7111 109.525 109.2285 108.9329 105.7842 113.4416 109.5694 109.4019 109.2526 109.2218 105.6595 112.4261 110.1546 110.252 109.3362 108.8157 105.6198 112.2983 110.6797 110.1293 108.7598 109.2117 105.5237 113.1566 109.8365 109.4546 109.0229 109.5411 105.5474 113.0126 109.4912 109.9246 109.5164 109.0758 105.5485 108.4201 112.9918 108.6911 110.8116 107.7735 108.0057 108.3988 113.0217 108.6988 110.8022 107.7779 107.9939 111.4442 112.151 111.7669 106.4881 107.2562 107.4294 111.7143 111.4524 112.1367 106.5172 107.6243 107.0905 121.6032 121.6135 116.783 121.6602 121.4945 116.8451 110.8002 110.455 108.3971 110.038 108.6654 108.417 110.4637 110.7906 108.4141 110.0539 108.4256 108.6242 111.6966 111.3485 112.3187 107.1491 106.7583 107.2678 111.7264 111.1534 111.6253 107.1734 107.4613 107.4637 111.6588 111.1139 111.7166 107.4698 107.4909 107.1542 112.2994 111.3423 111.7539 107.171 106.7925 107.1777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 5 5 5 13 13 13 4 4 4 5 5 5 7 7 7 3 3 3 8 8 8 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 6 6 6 8 8 8 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 27 27 28 28 4 4 29 29 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 9 9 17 17 35 35 9 9 9 15 15 15 35 35 35 10 10 18 18 36 36 10 10 10 16 16 16 36 36 36 11 11 11 20 20 20 43 43 43 11 11 11 19 19 19 43 43 43 12 12 12 22 22 22 44 44 44 12 12 12 21 21 21 44 44 44 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 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 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 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 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 6 8 14 6 8 14 6 8 14 9 23 24 9 23 24 9 23 24 15 27 28 15 27 28 15 27 28 37 38 39 37 38 39 37 38 39 10 25 26 10 25 26 10 25 26 16 29 30 16 29 30 16 29 30 40 41 42 40 41 42 40 41 42 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 1 11 1 11 1 11 2 12 2 12 2 12 15 17 35 15 17 35 15 17 35 16 18 36 16 18 36 16 18 36 1 7 1 7 1 7 19 20 43 19 20 43 19 20 43 2 8 2 8 2 8 21 22 44 21 22 44 21 22 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 -61.0528 179.1437 59.6785 58.6788 -61.1247 179.4101 178.265 58.4615 -61.0038 173.5203 51.1099 -64.5876 53.252 -69.1584 175.144 -65.2916 172.298 56.6005 -170.8572 66.9318 -49.2445 -50.6264 -172.8373 70.9864 68.4903 -53.7207 -169.897 178.4852 -62.2317 58.4842 57.6258 176.9089 -62.3752 -61.1608 58.1222 178.8381 -173.8866 63.7311 -51.6675 -53.5453 -175.9276 68.6737 65.0296 -57.3527 -172.7514 171.3063 49.5485 -66.7488 50.7504 -71.0074 172.6953 -68.3542 169.888 53.5907 54.4008 173.4319 -66.5192 175.5161 -65.4528 54.5961 -65.7549 53.2762 173.3251 -55.9789 66.105 -178.4515 66.6988 -171.2173 -55.7738 -178.2007 -56.1169 59.3266 56.1381 178.5064 -65.9784 178.6958 -58.9359 56.5794 -66.181 56.1873 171.7026 -127.1138 53.0419 -4.4406 175.715 110.4586 -69.3857 126.7343 -53.1441 -110.4194 69.7022 4.2686 -175.6098 51.6397 -71.5979 168.5326 -70.898 165.8644 45.9949 174.0642 50.8265 -69.043 -51.6325 71.5978 -168.5232 -173.9867 -50.7564 69.1226 70.9584 -165.8112 -45.9322 128.6134 -51.5423 -106.8441 73.0002 11.132 -169.0237 171.9224 -65.877 52.7698 50.0192 172.2198 -69.1334 -67.8154 54.3852 173.032 -128.2817 51.5969 107.1591 -72.9624 -10.8002 169.0784 65.8889 -171.8908 -52.7838 -172.2212 -50.001 69.1061 -54.3937 67.8266 -173.0663 55.1726 174.9238 -64.7469 -67.2711 52.4801 172.8094 174.1634 -66.0854 54.2439 -63.3563 176.9742 57.0042 59.291 -60.3785 179.6515 178.009 58.3395 -61.6305 -56.9519 -176.9253 63.463 -179.6038 60.4228 -59.1889 61.7138 -58.2596 -177.8713 64.8924 -174.9204 -55.098 -172.6485 -52.4612 67.3611 -54.088 66.0992 -174.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 20100 NPrTT= 99354 LenC2= 18092 LenP2D= 56620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.32D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00124 0.00242 0.00267 0.00286 0.00322 0.00326 0.00334 0.00388 0.00449 0.00524 0.00578 0.00603 0.00676 0.00873 0.01610 0.01699 0.02510 0.02715 0.03541 0.03577 0.03627 0.03696 0.03923 0.03981 0.04155 0.04279 0.04373 0.04517 0.04562 0.04611 0.04711 0.04793 0.04844 0.04877 0.04923 0.04946 0.05078 0.05177 0.05297 0.05316 0.05339 0.05361 0.05375 0.05391 0.05431 0.05437 0.05531 0.05554 0.05560 0.05569 0.05588 0.05631 0.05857 0.05978 0.06086 0.06488 0.07360 0.07747 0.08022 0.08189 0.08395 0.08493 0.08590 0.08689 0.09113 0.09377 0.09695 0.09887 0.10475 0.10822 0.12980 0.13347 0.14330 0.14800 0.15194 0.15617 0.15864 0.15894 0.15969 0.15985 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16006 0.16013 0.16028 0.16043 0.16056 0.16104 0.16243 0.16644 0.16735 0.16957 0.17559 0.17767 0.18395 0.19428 0.20968 0.21427 0.24146 0.24983 0.25031 0.26235 0.26758 0.27220 0.27478 0.27638 0.27747 0.28293 0.28416 0.28449 0.28726 0.28929 0.29054 0.29100 0.29200 0.29649 0.29831 0.29965 0.30192 0.30751 0.31400 0.31552 0.31690 0.31730 0.32274 0.32523 0.32645 0.32716 0.32733 0.32762 0.32788 0.32820 0.32890 0.32935 0.33087 0.33231 0.33582 0.33968 0.34000 0.34034 0.34081 0.34126 0.34138 0.34163 0.34164 0.34173 0.34181 0.34189 0.34199 0.34213 0.34228 0.34346 0.34425 0.34636 0.37159 0.81993 0.99200 RFO step: Lambda=-1.02480635D-07. 1 2 3 0.00181357 0.00000120 0.00000000 0.00000061 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 2.38509 2.38430 3.04419 2.95828 2.97332 2.94362 2.95932 2.97431 2.94061 2.92343 2.08914 2.09056 2.92830 2.08976 2.09333 2.89199 2.08515 2.09564 2.88449 2.09311 2.08423 2.94552 2.09074 2.08949 2.94542 2.08998 2.09140 2.89192 2.96912 2.09411 2.89327 2.96953 2.09429 2.08653 2.08631 2.08630 2.08429 2.08612 2.08728 2.92622 2.92455 2.09750 2.92482 2.92570 2.09830 2.09065 2.08925 2.08808 2.09177 2.08963 2.08719 2.08735 2.08961 2.09165 2.08812 2.08894 2.09055 1.93206 1.93808 1.93298 1.88452 1.90263 1.87173 1.95000 1.92485 1.92383 1.87915 1.90237 1.88179 1.98496 1.91523 1.90828 1.89221 1.89733 1.86173 1.99388 1.91294 1.91728 1.87795 1.89747 1.85921 1.97070 1.94370 1.91612 1.86520 1.87882 1.88601 1.96197 1.90751 1.94516 1.87521 1.88270 1.88861 1.96528 1.91995 1.91058 1.89795 1.91740 1.84906 1.98501 1.90403 1.91220 1.91681 1.89327 1.84748 1.87565 1.99168 1.91261 1.94164 1.86765 1.87094 1.87326 1.99165 1.90938 1.94642 1.86778 1.87160 1.93925 1.95150 1.94941 1.85713 1.87500 1.88725 1.94731 1.93837 1.94772 1.85842 1.89147 1.87671 2.11641 2.13157 2.03511 2.12822 2.13522 2.01962 1.93414 1.94090 1.89740 1.91770 1.88758 1.88452 1.93740 1.93564 1.89695 1.91914 1.88500 1.88819 1.93010 1.92965 1.96088 1.88485 1.87054 1.88503 1.93103 1.92460 1.96704 1.87881 1.88447 1.87474 1.96568 1.92610 1.92971 1.87553 1.88448 1.87930 1.95844 1.92982 1.93076 1.88384 1.87188 1.88644 -0.94632 -3.03564 1.17167 1.14675 -0.94257 -3.01845 -3.05881 1.13506 -0.94082 3.05150 0.92880 -1.10747 0.92664 -1.19607 3.05085 -1.10131 3.05916 1.02290 -2.99073 1.19388 -0.89419 -0.86959 -2.96817 1.22695 1.17842 -0.92016 -3.00823 -2.95694 -0.88477 1.23283 1.19643 -3.01458 -0.89698 -0.83969 1.23248 -2.93310 -3.01731 1.15716 -0.87995 -0.90128 -3.00999 1.23608 1.13551 -0.97320 -3.01032 3.04011 0.95964 -1.12697 0.90843 -1.17203 3.02454 -1.14176 3.06097 0.97436 1.06212 3.13259 -1.05675 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-0.00003 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00003 -0.00003 0.00006 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00008 0.00012 -0.00002 -0.00010 0.00002 0.00007 0.00007 0.00020 -0.00010 -0.00035 0.00003 0.00015 -0.00003 -0.00011 0.00002 -0.00002 0.00018 -0.00004 0.00006 0.00014 -0.00013 -0.00003 -0.00003 -0.00001 -0.00002 -0.00009 -0.00015 0.00002 0.00035 -0.00009 -0.00041 -0.00004 0.00004 0.00044 0.00003 -0.00003 -0.00006 -0.00004 -0.00005 0.00014 0.00006 -0.00006 0.00011 -0.00018 0.00001 -0.00004 0.00006 0.00004 0.00009 -0.00008 -0.00003 0.00011 -0.00005 -0.00003 0.00036 -0.00026 -0.00001 -0.00003 0.00000 -0.00006 0.00002 -0.00004 0.00007 -0.00001 0.00000 -0.00005 0.00003 0.00010 -0.00010 -0.00005 0.00001 0.00000 0.00005 0.00000 -0.00005 -0.00006 0.00000 0.00007 0.00007 -0.00003 -0.00010 0.00001 0.00006 -0.00001 -0.00027 0.00025 -0.00011 0.00004 0.00003 0.00005 0.00003 0.00004 0.00008 -0.00007 -0.00004 -0.00005 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00007 0.00010 -0.00005 0.00002 -0.00001 0.00002 0.00007 -0.00002 0.00008 -0.00007 -0.00004 -0.00003 -0.00037 -0.00011 -0.00035 -0.00048 -0.00021 -0.00045 -0.00033 -0.00006 -0.00030 0.00029 0.00042 0.00052 0.00026 0.00039 0.00049 0.00023 0.00035 0.00045 -0.00009 -0.00004 0.00023 -0.00018 -0.00013 0.00014 -0.00018 -0.00012 0.00014 0.00016 0.00013 0.00009 0.00025 0.00023 0.00019 0.00033 0.00030 0.00027 -0.00089 -0.00099 -0.00098 -0.00083 -0.00093 -0.00092 -0.00083 -0.00093 -0.00092 0.00121 0.00095 0.00099 0.00123 0.00097 0.00101 0.00130 0.00103 0.00108 0.00019 0.00022 0.00022 0.00024 0.00027 0.00027 -0.00008 -0.00005 -0.00005 -0.00019 -0.00008 -0.00019 -0.00036 -0.00025 -0.00037 -0.00032 -0.00021 -0.00033 -0.00047 -0.00058 -0.00063 -0.00028 -0.00039 -0.00044 -0.00033 -0.00044 -0.00049 0.00013 -0.00003 0.00001 -0.00015 0.00009 -0.00007 -0.00043 -0.00060 -0.00044 -0.00061 -0.00023 -0.00040 -0.00001 -0.00016 -0.00004 -0.00002 -0.00016 -0.00005 -0.00006 -0.00021 -0.00009 0.00120 0.00126 0.00101 0.00139 0.00145 0.00119 0.00133 0.00139 0.00114 -0.00007 0.00009 -0.00004 0.00012 -0.00005 0.00011 0.00032 0.00036 0.00027 0.00019 0.00023 0.00014 0.00021 0.00025 0.00016 -0.00073 -0.00055 -0.00064 -0.00046 -0.00055 -0.00038 0.00029 0.00034 0.00049 0.00055 0.00060 0.00075 0.00051 0.00056 0.00070 0.00066 0.00062 0.00065 0.00065 0.00061 0.00063 0.00062 0.00058 0.00061 0.00068 0.00068 0.00069 0.00076 0.00075 0.00077 0.00082 0.00082 0.00083 0.00151 0.00147 0.00141 0.00134 0.00130 0.00124 0.00124 0.00120 0.00114 0.00092 0.00086 0.00086 0.00078 0.00073 0.00073 0.00087 0.00082 0.00082 2.38498 2.38427 3.04400 2.95828 2.97359 2.94371 2.95936 2.97461 2.94061 2.92345 2.08916 2.09057 2.92833 2.08975 2.09337 2.89195 2.08516 2.09558 2.88448 2.09308 2.08425 2.94552 2.09074 2.08948 2.94548 2.09000 2.09138 2.89205 2.96921 2.09409 2.89325 2.96973 2.09426 2.08651 2.08634 2.08632 2.08427 2.08611 2.08729 2.92617 2.92458 2.09747 2.92478 2.92575 2.09830 2.09067 2.08927 2.08810 2.09178 2.08965 2.08722 2.08736 2.08962 2.09164 2.08814 2.08896 2.09056 1.93199 1.93820 1.93296 1.88441 1.90265 1.87180 1.95007 1.92504 1.92373 1.87880 1.90241 1.88193 1.98493 1.91513 1.90830 1.89219 1.89752 1.86169 1.99394 1.91308 1.91716 1.87791 1.89744 1.85920 1.97068 1.94360 1.91597 1.86521 1.87917 1.88592 1.96156 1.90747 1.94519 1.87565 1.88273 1.88858 1.96523 1.91991 1.91053 1.89809 1.91746 1.84900 1.98512 1.90384 1.91222 1.91677 1.89333 1.84752 1.87574 1.99160 1.91258 1.94175 1.86760 1.87091 1.87361 1.99140 1.90937 1.94640 1.86779 1.87154 1.93927 1.95147 1.94949 1.85712 1.87500 1.88720 1.94735 1.93848 1.94762 1.85838 1.89148 1.87671 2.11646 2.13156 2.03507 2.12815 2.13522 2.01969 1.93421 1.94088 1.89731 1.91771 1.88764 1.88451 1.93713 1.93589 1.89684 1.91918 1.88502 1.88824 1.93013 1.92969 1.96096 1.88478 1.87049 1.88498 1.93104 1.92462 1.96706 1.87880 1.88446 1.87471 1.96561 1.92620 1.92966 1.87554 1.88447 1.87932 1.95851 1.92980 1.93085 1.88377 1.87183 1.88641 -0.94669 -3.03575 1.17132 1.14627 -0.94278 -3.01890 -3.05914 1.13499 -0.94112 3.05180 0.92922 -1.10695 0.92691 -1.19568 3.05134 -1.10109 3.05952 1.02335 -2.99082 1.19384 -0.89396 -0.86977 -2.96830 1.22709 1.17824 -0.92028 -3.00808 -2.95678 -0.88464 1.23293 1.19669 -3.01436 -0.89679 -0.83936 1.23278 -2.93283 -3.01819 1.15618 -0.88092 -0.90211 -3.01092 1.23516 1.13468 -0.97413 -3.01124 3.04132 0.96059 -1.12598 0.90966 -1.17106 3.02555 -1.14046 3.06200 0.97543 1.06231 3.13281 -1.05653 -3.07471 -1.00422 1.08963 -1.03992 1.03057 3.12442 -1.00787 1.11223 3.13711 1.12741 -3.03568 -1.01079 -3.13828 -1.01818 1.00670 0.94970 3.09586 -1.17234 3.07792 -1.05910 0.95588 -1.19828 0.94787 2.96286 -2.18787 0.93895 -0.04501 3.08181 1.97748 -1.17888 2.11939 -1.00560 -2.06457 1.09363 -0.03189 3.12631 0.93811 -1.22372 2.96162 -1.19436 2.92699 0.82915 3.07241 0.91058 -1.18726 -0.90471 1.26139 -2.92561 -3.04377 -0.87768 1.21851 1.22780 -2.88929 -0.79310 2.19795 -0.92873 -1.89333 1.26317 0.14497 -2.98171 3.07531 -1.06936 1.00304 0.94943 3.08795 -1.12283 -1.08685 1.05166 3.12407 -2.17258 0.95233 1.91736 -1.24091 -0.12433 3.00059 1.12359 -3.02063 -0.94692 -3.03310 -0.89413 1.17958 -0.99369 1.14528 -3.06420 1.04265 3.12931 -1.04653 -1.10928 0.97739 3.08473 3.12075 -1.07577 1.03157 -1.00656 -3.08312 1.10526 1.14145 -0.93511 -3.02992 -3.08663 1.11999 -0.97482 -1.06463 3.12255 1.04521 3.06994 0.97394 -1.10341 1.01300 -1.08300 3.12284 1.07441 -3.10457 -1.01534 -3.05943 -0.95523 1.13401 -1.00448 1.09973 -3.09423 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000012 0.009533 0.001814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.203265e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 16 4 5 7 13 6 8 14 9 23 24 10 25 26 15 27 28 16 29 30 11 31 32 12 33 34 15 17 35 16 18 36 37 38 39 40 41 42 19 20 43 21 22 44 45 46 47 48 49 50 51 52 53 54 55 56 1.2621 1.2617 1.6109 1.5655 1.5734 1.5577 1.566 1.5739 1.5561 1.547 1.1055 1.1063 1.5496 1.1059 1.1077 1.5304 1.1034 1.109 1.5264 1.1076 1.1029 1.5587 1.1064 1.1057 1.5586 1.106 1.1067 1.5303 1.5712 1.1082 1.5311 1.5714 1.1082 1.1041 1.104 1.104 1.103 1.1039 1.1045 1.5485 1.5476 1.1099 1.5477 1.5482 1.1104 1.1063 1.1056 1.105 1.1069 1.1058 1.1045 1.1046 1.1058 1.1069 1.105 1.1054 1.1063 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 23 4 4 4 10 10 25 3 3 3 15 15 27 4 4 4 16 16 29 5 5 5 11 11 31 6 6 6 12 12 33 9 9 9 15 15 17 10 10 10 16 16 18 3 3 3 37 37 38 4 4 4 40 40 41 1 1 7 2 2 8 11 11 11 19 19 20 12 12 12 21 21 22 17 17 17 45 45 46 17 17 17 48 48 49 18 18 18 51 51 52 18 18 18 54 54 55 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 5 7 13 7 13 13 6 8 14 8 14 14 9 23 24 23 24 24 10 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 15 17 35 17 35 35 16 18 36 18 36 36 37 38 39 38 39 39 40 41 42 41 42 42 7 11 11 8 12 12 19 20 43 20 43 43 21 22 44 22 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 110.6991 111.044 110.7516 107.975 109.0128 107.2424 111.7269 110.2857 110.2273 107.6675 108.998 107.8184 113.7301 109.7348 109.3363 108.4156 108.7093 106.6691 114.2409 109.6035 109.8522 107.5984 108.7172 106.5248 112.9128 111.3656 109.7855 106.8679 107.6486 108.0603 112.4126 109.2923 111.4494 107.4417 107.8709 108.2091 112.6024 110.0053 109.468 108.7444 109.8587 105.9434 113.7326 109.0928 109.5612 109.8254 108.4765 105.853 107.4669 114.1149 109.5847 111.2478 107.0085 107.1971 107.3297 114.1133 109.3995 111.5218 107.016 107.2346 111.1111 111.8128 111.6932 106.4056 107.4296 108.1315 111.5729 111.0606 111.5961 106.4798 108.3732 107.5278 121.2614 122.1298 116.6034 121.9378 122.3392 115.7157 110.818 111.2057 108.7133 109.8762 108.1506 107.9749 111.0046 110.904 108.6872 109.9585 108.0023 108.1852 110.5864 110.5607 112.35 107.9941 107.1739 108.0041 110.6397 110.2715 112.7033 107.648 107.9721 107.415 112.6251 110.3575 110.5645 107.4597 107.9728 107.6761 112.2102 110.5707 110.6245 107.9362 107.2506 108.0849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 13 13 13 4 4 4 7 7 7 13 13 13 4 4 4 5 5 5 13 13 13 4 4 4 5 5 5 7 7 7 3 3 3 8 8 8 14 14 14 3 3 3 6 6 6 14 14 14 3 3 3 6 6 6 8 8 8 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 27 27 28 28 4 4 29 29 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 9 9 17 17 35 35 9 9 9 15 15 15 35 35 35 10 10 18 18 36 36 10 10 10 16 16 16 36 36 36 11 11 11 20 20 20 43 43 43 11 11 11 19 19 19 43 43 43 12 12 12 22 22 22 44 44 44 12 12 12 21 21 21 44 44 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 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 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 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 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 6 8 14 6 8 14 6 8 14 9 23 24 9 23 24 9 23 24 15 27 28 15 27 28 15 27 28 37 38 39 37 38 39 37 38 39 10 25 26 10 25 26 10 25 26 16 29 30 16 29 30 16 29 30 40 41 42 40 41 42 40 41 42 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 1 11 1 11 1 11 2 12 2 12 2 12 15 17 35 15 17 35 15 17 35 16 18 36 16 18 36 16 18 36 1 7 1 7 1 7 19 20 43 19 20 43 19 20 43 2 8 2 8 2 8 21 22 44 21 22 44 21 22 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 -54.2201 -173.9294 67.1319 65.7037 -54.0055 -172.9443 -175.2569 65.0339 -53.9049 174.8384 53.2161 -63.4534 53.0927 -68.5295 174.8009 -63.1006 175.2771 58.6076 -171.356 68.404 -51.2334 -49.8237 -170.0637 70.2989 67.5186 -52.7213 -172.3588 -169.4201 -50.6936 70.6362 68.5506 -172.7229 -51.3931 -48.1105 70.616 -168.0542 -172.879 66.3007 -50.4172 -51.6395 -172.4599 70.8222 65.0599 -55.7605 -172.4783 174.1852 54.9836 -64.5705 52.0493 -67.1524 173.2936 -65.4179 175.3805 55.8264 60.8551 179.484 -60.5475 -176.1817 -57.5528 62.4157 -59.5785 59.0503 179.0189 -57.7363 63.7302 179.7543 64.6163 -173.9172 -57.8931 -179.7922 -58.3257 57.6985 54.4408 177.413 -67.1341 176.368 -60.6599 54.793 -68.6379 54.3343 169.7872 -125.3633 53.7998 -2.5796 176.5835 113.2962 -67.5407 121.4566 -57.582 -118.2662 62.6953 -1.8139 179.1476 53.7503 -70.1052 169.6907 -68.4308 167.7137 47.5096 176.0397 52.1842 -68.0199 -51.9047 72.2 -167.6829 -174.4747 -50.37 69.7471 70.2715 -165.6237 -45.5066 125.9375 -53.2178 -108.4776 72.3672 8.3095 -170.8458 176.1838 -61.2907 57.4545 54.3878 176.9133 -64.3414 -62.284 60.2416 178.9868 -124.4382 54.5961 109.8932 -71.0724 -7.0917 171.9426 64.3602 -173.0889 -54.2822 -173.8154 -51.2646 67.5421 -56.9631 65.5877 -175.6056 59.7012 179.2608 -59.9991 -63.594 55.9655 176.7056 178.7702 -61.6702 59.0699 -57.7107 -176.6886 63.2867 65.3568 -53.621 -173.6458 -176.8982 64.1239 -55.9008 -61.0856 178.825 59.8052 175.8175 55.7282 -63.2917 57.9691 -62.1202 178.8599 61.5065 -177.928 -58.224 -175.3376 -54.7721 64.9318 -57.6026 62.9629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:19,20,21,22,13,14,9,10,5,6,7,8,17,18,11,12,15,16,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:56O1O1CCCCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s9;s10;s3;s4;s1s7s11;s2s8s12;s11;s12;s17;s17;s18;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4476534 0.1686453 0.1528126 -9.92346 -9.91274 -9.91157 -9.90415 -9.90338 -9.90047 -9.89985 -9.89926 -9.89906 -9.89739 -9.89709 -9.88517 -9.88418 -9.88401 -9.88306 -9.88068 -9.87878 -0.97436 -0.97314 -0.79462 -0.76811 -0.74871 -0.72242 -0.69125 -0.67798 -0.66640 -0.65457 -0.63011 -0.62260 -0.62101 -0.61734 -0.57383 -0.55246 -0.53828 -0.52312 -0.51953 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-0.24571 0.15070 -0.01944 0.24839 -0.05693 -0.11424 -0.20481 -0.02362 -0.29426 0.02588 0.10154 0.06374 0.09188 0.12933 -0.45614 -0.07866 0.36633 -0.11610 0.20310 0.08303 0.03360 0.05234 0.14841 0.06364 -0.49606 0.33162 -0.15604 0.48243 -0.13308 0.36527 -0.00093 0.33666 0.37730 0.37311 -0.27725 -0.14125 0.14498 0.14202 0.04456 -0.05293 0.27518 0.07249 0.04767 -0.15526 0.02343 -0.17717 0.08594 -0.00599 -0.17347 0.11851 -0.13034 -0.04886 0.06334 -0.06059 0.00842 -0.00830 0.00667 0.00757 -0.00953 0.00033 -0.00010 0.00259 -0.00283 -0.00549 -0.00235 -0.00174 0.00143 0.00113 -0.00170 0.00003 0.00007 -0.00519 0.00433 -0.00050 0.00128 -0.00235 -0.00001 0.00016 -0.00007 -0.00088 0.00023 -0.00013 -0.00003 -0.00008 -0.00005 0.00015 0.00074 0.00001 -0.00004 0.00013 0.00010 0.00008 -0.00005 -0.00054 0.00009 0.00002 0.00002 0.00401 -0.00020 -0.00084 -0.00230 0.00357 -0.00199 0.00096 -0.00389 -0.00210 0.00112 -0.00229 -0.00407 -0.00909 -0.00589 0.01399 0.01038 -0.01179 -0.01120 -0.00992 -0.02135 0.00388 0.01710 0.01797 -0.00078 -0.00038 0.01034 -0.02338 0.00788 -0.00874 -0.00277 -0.01562 0.01429 0.01377 0.01032 -0.00177 -0.00926 0.01372 -0.01141 0.01337 0.05512 0.03981 -0.03190 -0.02363 -0.02949 -0.07862 -0.04293 0.00127 -0.06289 -0.01719 0.05120 0.02870 -0.05264 -0.00818 -0.01256 -0.04295 0.05261 -0.08807 0.00877 0.03294 -0.02056 0.06289 0.00315 0.00780 0.01027 0.00351 0.00509 -0.10214 0.12780 -0.24619 0.16196 0.23630 0.19268 0.19597 -0.24491 -0.28653 0.03395 -0.24659 -0.39012 0.05395 -0.19126 -0.10032 0.10689 -0.07106 -0.30954 -0.56321 -0.35998 -0.15610 -0.12252 0.55134 -0.18665 -0.22758 0.04329 -0.26795 -0.28746 0.10217 0.10246 -0.04990 -0.47117 0.35936 -0.16531 -0.43949 -0.39882 -0.61439 -0.29726 -0.10607 0.74758 -0.40305 -0.36376 0.03624 -0.38383 0.78433 1.23886 -0.52975 -0.32054 -0.01979 -0.04881 -0.38916 0.15184 0.27527 0.07822 0.29227 -0.06446 0.09147 0.02069 -0.34123 0.03599 -0.00160 0.02657 0.03361 -0.02411 0.12393 0.27795 0.24800 0.23587 0.12578 0.36987 -0.02114 0.06156 0.18221 -0.13903 -0.06324 -0.04888 -0.19032 -0.16264 0.05608 -0.09241 0.06732 0.10454 0.12599 -0.01754 0.20618 -0.10348 0.20573 -0.48057 -0.10631 -0.15905 -0.29270 0.53413 0.08675 0.10486 0.17067 0.04199 -0.03089 -0.08974 0.00419 -0.27127 -0.16113 0.06754 -0.01930 0.06655 -0.32717 -0.03207 0.47920 -0.10935 -0.50274 0.00359 0.03764 0.28533 -0.10382 -0.21580 0.14157 0.08137 0.06822 0.37545 0.26554 0.12420 0.35584 0.23185 -0.01150 -0.43278 0.09626 0.68080 -0.25869 -0.01354 -0.97950 0.48014 0.21359 0.87185 0.14528 0.60186 0.05270 -0.40513 0.14320 -0.09234 -0.19958 0.87078 0.11782 -0.48198 0.33743 -0.49058 0.06747 0.09577 0.00682 -0.27042 0.03417 1.12537 -0.82331 0.23974 -1.17386 0.17329 -0.49587 0.21045 -0.53440 -0.47959 -0.52664 0.05454 0.02369 0.01349 -0.05978 -0.01543 0.10950 0.04537 0.15554 -0.01673 -0.24428 -0.03739 0.01456 0.22825 -0.16603 0.04930 -0.14350 0.14714 0.02846 0.13342 -0.14139 -0.01649 0.02497 -0.02889 -0.04463 0.05363 -0.00529 0.02146 -0.04732 0.06068 0.10760 0.02222 0.06830 -0.03403 -0.04452 0.00682 -0.02754 0.01413 0.00933 -0.00706 0.00658 0.00944 -0.01557 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -1.6344 1.4620 3.9490 4.5170 -153.4440 -136.0272 -145.9691 11.0118 -6.3590 -0.4153 -8.2972 9.1196 -0.8223 11.0118 -6.3590 -0.4153 -72.0213 -11.1681 9.6043 -13.9757 44.8149 39.4184 36.4017 -8.3239 -6.6113 -11.2484 -7406.9237 -2216.3203 -1368.1385 143.1853 41.2691 -47.5653 -9.2934 -77.9127 5.9995 -1606.4318 -1496.3107 -578.9855 -21.9519 6.3335 -14.4527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:19,20,21,22,13,14,9,10,5,6,7,8,17,18,11,12,15,16,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:56O1O1CCCCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s9;s10;s3;s4;s1s7s11;s2s8s12;s11;s12;s17;s17;s18;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4306888 0.1636460 0.1481552 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= 281 282 282 282 282 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 20100 NPrTT= 99354 LenC2= 17984 LenP2D= 56182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.73D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 278 279 280 281 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -931.085248157467 -931.310786558330 -0.225538400862 -931.596403626548 -0.285617068219 -930.774958130669 0.821445495879 -931.600479962871 -0.825521832202 -931.693137590604 -0.092657627733 -931.693411851622 -0.000274261018 -931.693485626299 -0.000073774677 -931.693488307162 -0.000002680863 -931.693953500418 -0.000465193255 -931.693954772468 -0.000001272050 -931.693954224828 0.000000547640 -931.693955095631 -0.000000870803 -931.693955100390 -0.000000004759 -931.693955101195 -0.000000000805 -931.693955101268 -0.000000000073 -931.693955101265 0.000000000003 -931.693955101 17 9.277552425020e+02 -6.232028238611e+03 2.339362798314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306126. IVT= 270950 IEndB= 270950 NGot= 939524096 MDV= 73286611 LenX= 73286611 LenY= 73203226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.43038247e-01 5.75211579e-01 1.55365817e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021475515 0.008013870 -0.074330304 0.060241706 -0.045462655 -0.018735673 0.003605364 -0.000487665 0.005478600 -0.005972399 0.003139654 0.001166641 0.000242784 -0.001090149 0.006255258 -0.003871130 0.003929033 0.002183510 0.009338106 0.004348926 -0.001993140 -0.004840869 -0.004784033 -0.009362999 -0.006383684 -0.009626726 0.004754801 0.000122656 0.002314044 0.012243886 -0.007318150 -0.003417744 -0.002220434 0.006182042 -0.001030221 0.005284587 -0.002884375 -0.002428591 -0.003180723 0.004224724 -0.002931443 0.001379274 0.012638464 -0.005405050 0.056452304 -0.042881568 0.036686671 0.015435536 0.003797767 0.002724019 0.002821412 -0.003998384 0.002678906 -0.003072564 0.000910746 0.003928277 -0.001164364 0.000897619 -0.001085669 0.004108000 -0.003137856 0.002435872 0.001597922 0.000679668 0.000376543 -0.004742107 -0.001852593 -0.001203579 -0.001456376 -0.000952376 0.000261735 -0.001155706 0.003089498 0.000184208 0.000164966 0.003695380 -0.001198351 0.003256332 -0.006773748 0.000088032 0.000025349 -0.004982163 -0.002371390 -0.000550015 0.001261043 0.002274456 0.002774863 0.004501704 0.002925473 0.003129318 0.000130864 0.001041258 0.001005931 0.001162813 -0.001373045 -0.001224478 -0.000546934 -0.002060058 0.000144925 -0.000555472 0.000530984 -0.000585455 0.007072445 0.003123507 0.001031117 -0.005517624 -0.000635582 -0.005360532 -0.004138795 -0.000359854 -0.002258162 0.002504681 0.001022505 -0.004623159 -0.000780618 -0.004108926 0.002215713 0.001002979 -0.003396248 -0.001752718 0.004802826 -0.000081921 0.001092400 -0.003389520 0.000750188 0.005488836 -0.004526501 0.000567500 -0.002139085 0.004990544 0.000478946 0.000796944 -0.004741609 -0.002242800 -0.002929746 -0.000299420 0.005208782 0.004831067 0.005296428 0.000766999 -0.004059188 -0.005167857 -0.000403092 -0.005061140 0.000742620 0.005559315 0.003703334 -0.000595771 -0.003344998 0.004623806 -0.002950425 0.002193501 0.004546168 -0.001407474 0.005138530 -0.003897949 0.006864441 -0.002086975 0.001152885 -0.001784363 -0.004897508 -0.003847446 -0.001280483 0.006265165 -0.002734784 0.005007762 -0.001442625 0.003292562 0.074330304 0.011175721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.709457463820 -931.709464075103 -0.000006611284 -931.709463957167 0.000000117936 -931.709464105815 -0.000000148648 -931.709464116650 -0.000000010834 -931.709464117501 -0.000000000852 -931.709464117510 -0.000000000009 -931.709464117538 -0.000000000028 -931.709464118 8 9.267066990578e+02 -6.174809220586e+03 2.311426182287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306126. IVT= 270950 IEndB= 270950 NGot= 939524096 MDV= 73286611 LenX= 73286611 LenY= 73203226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.751877 -18.749688 -9.983869 -9.981330 -9.930838 -9.930524 -9.916751 -9.915356 -9.909827 -9.908555 -9.905294 -9.904138 -9.904099 -9.903290 -9.900993 -9.900860 -9.890779 -9.889600 -9.886974 -9.886521 -9.885676 -9.883931 -0.946297 -0.943988 -0.786015 -0.763260 -0.742949 -0.719109 -0.688648 -0.674427 -0.665616 -0.653206 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1.242548 1.270534 1.281160 1.293238 1.296980 1.328792 1.335641 1.363937 1.374367 1.385485 1.389605 1.438718 1.447752 1.512665 1.524292 1.545535 1.724553 1.732166 22.402773 22.471387 22.535415 22.566791 22.576486 22.596111 22.625604 22.635836 22.645054 22.648086 22.656541 22.658158 22.669506 22.670887 22.684646 22.693709 22.696110 22.713910 22.717050 22.741994 41.563520 41.566860 29.116660 29.116678 15.955402 15.955353 15.960681 15.960417 15.959881 15.959891 15.956451 15.956450 15.957092 15.957002 15.954142 15.956641 15.956462 15.954023 15.956754 15.956751 15.955293 15.955355 15.956592 15.956570 2.629068 2.630567 1.305936 1.360699 1.349612 1.364268 1.378084 1.431108 1.488372 1.508479 1.346758 1.341387 1.365037 1.403431 1.361160 1.380197 1.392826 1.366151 1.373871 1.521402 1.073932 1.103142 1.121026 1.029641 1.173139 1.026544 1.086871 1.107449 1.086393 1.118861 1.130762 1.193946 1.246558 1.504671 1.347173 1.210961 1.185054 1.317267 1.397715 1.230567 1.198423 1.099341 1.097058 1.264494 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2.232620 2.327928 2.258035 2.147860 2.502671 2.209594 2.268263 2.554295 2.236328 2.127205 2.237143 2.246295 2.117556 2.059274 2.116222 2.019240 2.125249 2.122396 2.056473 2.150351 2.022766 1.969794 2.306852 2.118220 2.103217 2.129575 2.102169 2.513701 2.573253 2.469282 2.616888 2.476060 2.743141 2.780212 2.762697 2.648251 2.782840 2.953791 3.125683 3.125112 3.014289 2.817856 2.948458 2.937425 3.015364 2.998992 3.019758 2.886473 2.641283 2.799833 2.811516 2.953608 2.624012 2.887643 2.747744 2.766965 2.648260 2.669121 2.881033 2.825940 2.725786 2.845914 2.695719 2.799900 2.655824 2.786793 2.705306 2.717315 2.867461 2.895884 2.725949 2.729708 2.796699 2.811558 2.717421 2.727349 2.808318 2.784914 2.765732 2.762602 2.907477 2.874684 3.049038 3.013946 3.022248 3.095839 3.286287 5.180326 5.183606 57.420683 57.420154 57.414879 57.411669 57.407806 57.405744 57.408333 57.385774 57.398405 57.395794 57.377863 57.384050 57.375462 57.382545 57.399991 57.394244 57.397623 57.395678 57.399448 57.402054 105.842003 105.841786 9.267066990578D+02 PT10391.600S 2017-10-22T12:49:33.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13244 0.85920 0.97364 0.84198 1.34221 0.94755 1.11683 0.39062 0.33582 0.20602 1.13244 0.85920 0.97371 0.84102 1.19210 1.14867 1.06585 0.26926 0.31607 0.34735 1.17438 0.81385 0.71715 0.57078 0.85970 0.85031 0.85660 -0.04689 -0.11539 -0.12309 1.17438 0.81385 0.71699 0.56987 0.85137 0.86375 0.85184 -0.06021 -0.10046 -0.12469 1.17425 0.81408 0.71635 0.67636 0.86419 0.92484 0.88427 0.06664 0.25448 0.14914 1.17425 0.81408 0.71720 0.66633 0.88199 0.88394 0.90475 0.14331 0.14313 0.18289 1.17422 0.81396 0.71852 0.69694 0.88101 0.89045 0.92693 0.15029 0.16118 0.21400 1.17421 0.81397 0.71797 0.70339 0.87810 0.93175 0.89110 0.08473 0.28000 0.15762 1.17425 0.81412 0.71703 0.68033 0.88004 0.88763 0.90379 0.12163 0.15677 0.19329 1.17425 0.81412 0.71681 0.68237 0.85871 0.92676 0.88648 0.06003 0.25537 0.15529 1.17430 0.81398 0.72119 0.64103 0.89626 0.86195 0.88122 0.11797 0.02197 0.00215 1.17430 0.81398 0.72110 0.64110 0.90849 0.86607 0.86471 0.11452 -0.00560 0.03552 1.17418 0.81418 0.71934 0.74910 0.93095 0.89155 0.91252 0.25482 0.17988 0.21926 1.17418 0.81418 0.71941 0.75038 0.92951 0.89373 0.91092 0.25356 0.18643 0.22048 1.17459 0.81365 0.79040 0.37964 0.93313 0.65645 0.88639 0.07630 0.16531 0.04687 1.17459 0.81366 0.79049 0.38130 0.89593 0.83538 0.74407 0.07372 0.07456 0.14240 1.17433 0.81414 0.72462 0.55816 0.89218 0.85388 0.86608 0.11661 0.02999 0.04740 1.17433 0.81414 0.72459 0.55794 0.89954 0.84741 0.86522 0.12099 0.05133 0.02068 1.17421 0.81425 0.72479 0.70107 0.92607 0.88878 0.91029 0.24643 0.17564 0.17843 1.17422 0.81426 0.72560 0.69275 0.89092 0.92591 0.90431 0.17331 0.23561 0.20481 1.17422 0.81426 0.72567 0.69246 0.92132 0.88917 0.91062 0.23248 0.17896 0.20252 1.17421 0.81425 0.72473 0.70162 0.90681 0.92862 0.88998 0.19930 0.22144 0.17771 0.51738 0.26815 0.51578 0.25638 0.51594 0.26743 0.51735 0.28215 0.51036 0.24903 0.50987 0.26290 0.51092 0.24499 0.50941 0.23870 0.51499 0.25614 0.51431 0.27669 0.51432 0.27722 0.51508 0.25296 0.50851 0.24992 0.50858 0.25023 0.51642 0.24366 0.51637 0.24262 0.51662 0.26175 0.51557 0.25732 0.51633 0.23973 0.51757 0.25185 0.51635 0.27012 0.51634 0.27131 0.51211 0.26124 0.51535 0.26739 0.51704 0.25311 0.51368 0.26572 0.51461 0.26204 0.51717 0.26264 0.51736 0.26369 0.51448 0.26109 0.51372 0.26584 0.51680 0.25162 0.51520 0.26678 0.51222 0.26228 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.146322 -0.145671 0.442598 0.443311 -0.524615 -0.511879 -0.627504 -0.632848 -0.528881 -0.530202 -0.132026 -0.134189 -0.845782 -0.852786 0.077267 0.073895 -0.077364 -0.076174 -0.739970 -0.741696 -0.741689 -0.738664 0.214473 0.227845 0.216622 0.200500 0.240605 0.227236 0.244091 0.251896 0.228876 0.209000 0.208462 0.231964 0.241572 0.241189 0.239916 0.241010 0.221628 0.227109 0.243936 0.230582 0.213531 0.212348 0.226655 0.217255 0.229851 0.220602 0.223344 0.220194 0.218943 0.224424 0.220432 0.231576 0.218028 0.225501 0.00000 -9.93052 -9.91675 -9.91536 -9.90983 -9.90856 -9.90529 -9.90414 -9.90410 -9.90329 -9.90099 -9.90086 -9.89078 -9.88960 -9.88697 -9.88652 -9.88568 -9.88393 -0.94630 -0.94399 -0.78601 -0.76326 -0.74295 -0.71911 -0.68865 -0.67443 -0.66562 -0.65321 -0.62827 -0.61933 -0.61860 -0.61510 -0.57256 -0.55173 -0.53727 -0.52248 -0.51913 -0.48597 -0.47171 -0.45842 -0.43242 -0.42993 -0.42612 -0.41615 -0.41386 -0.40658 -0.40140 -0.39435 -0.39106 -0.38678 -0.38371 -0.37153 -0.36917 -0.35538 -0.35192 -0.34863 -0.34754 -0.34637 -0.34249 -0.33985 -0.33803 -0.33629 -0.32987 -0.32421 -0.32147 -0.31476 -0.31072 -0.30833 -0.30546 -0.30156 -0.29944 -0.29672 -0.29078 -0.28612 -0.27896 -0.27658 -0.26731 -0.26586 -0.26289 -0.19268 -0.18976 -0.06511 -0.06200 0.04692 0.06479 0.07069 0.07464 0.08049 0.08133 0.08912 0.09329 0.09993 0.10147 0.10662 0.10822 0.11142 0.11880 0.12174 0.12260 0.12639 0.12921 0.12964 0.13529 0.13805 0.14157 0.14398 0.14639 0.14939 0.15205 0.15390 0.16393 0.16536 0.16647 0.17157 0.17246 0.17459 0.17967 0.18203 0.18462 0.18936 0.19352 0.19834 0.20069 0.20461 0.20854 0.21119 0.21218 0.21726 0.22072 0.22404 0.24137 0.24292 0.24338 0.24562 0.25954 0.26546 0.26813 0.27316 0.27654 0.28232 0.28960 0.29439 0.30847 0.30902 0.31300 0.31508 0.31895 0.32348 0.32713 0.33545 0.33885 0.34252 0.34890 0.35380 0.35667 0.36291 0.37110 0.38283 0.38561 0.38732 0.39620 0.40333 0.40535 0.40916 0.41778 0.42554 0.42907 0.43919 0.44710 0.45383 0.45561 0.46527 0.47628 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0.81428 0.72361 0.70712 0.92002 0.88333 0.90194 0.23955 0.17488 0.17642 1.17426 0.81428 0.72428 0.70220 0.88923 0.91996 0.89323 0.18410 0.23260 0.19150 1.17426 0.81428 0.72430 0.70159 0.91498 0.88344 0.90377 0.23174 0.17843 0.19795 1.17425 0.81428 0.72373 0.70763 0.90065 0.92290 0.88236 0.19473 0.22002 0.17317 0.51822 0.26235 0.51553 0.26581 0.51618 0.26466 0.51705 0.27605 0.51189 0.23856 0.51027 0.26037 0.51169 0.24695 0.51156 0.24453 0.51550 0.25183 0.51467 0.27141 0.51458 0.27217 0.51521 0.25613 0.51249 0.24576 0.51255 0.24699 0.51332 0.24466 0.51264 0.25602 0.51304 0.26151 0.51278 0.24667 0.51344 0.24658 0.51330 0.26883 0.51935 0.26778 0.51893 0.26944 0.50892 0.27326 0.51119 0.27820 0.51227 0.25491 0.50955 0.27469 0.51033 0.27152 0.51330 0.26829 0.51346 0.27014 0.51031 0.27023 0.50960 0.27519 0.51245 0.25587 0.51113 0.27681 0.50885 0.27281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.183357 -0.185970 0.434623 0.410648 -0.525209 -0.516123 -0.624665 -0.612773 -0.512400 -0.526956 -0.116216 -0.118720 -0.840072 -0.833572 0.074688 0.098073 -0.094696 -0.095276 -0.715410 -0.725623 -0.724753 -0.713719 0.219432 0.218661 0.219154 0.206907 0.249549 0.229358 0.241357 0.243912 0.232664 0.213919 0.213245 0.228660 0.241754 0.240456 0.242018 0.231347 0.225458 0.240545 0.239978 0.217875 0.212877 0.211623 0.217823 0.210610 0.232828 0.215762 0.218152 0.218404 0.216400 0.219452 0.215211 0.231685 0.212060 0.218340 0.00000 -6.67913603e-01 7.41126763e-01 1.70609027e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6977 1.8838 4.3364 5.0235 -154.4828 -136.1091 -146.8541 11.1755 -6.7319 -1.4204 -8.6675 9.7063 -1.0388 11.1755 -6.7319 -1.4204 -73.7649 -5.1328 16.3647 -15.5818 50.7154 47.6782 40.0176 -4.9118 -5.4333 -9.5154 -7638.0481 -2298.0922 -1422.9171 153.8393 -2.2533 -44.1060 -16.7791 -127.2441 -9.5217 -1661.3806 -1557.4151 -599.2332 -35.0884 -7.4035 -19.3802 0 -931.7094641 7.308E-9 2.111E-5 -6.4440517,7.2163653,-0.7723135,8.3086843,-5.0050296,-1.0560386 C01 [X(C20H34O2)] -0.6679136 0.7411268 1.7060903 @ 0.000010355 -0.000021239 0.000028170 0.000016220 -0.000023562 0.000003553 0.000025496 -0.000057284 0.000034159 -0.000045749 -0.000032203 0.000060452 -0.000006764 0.000007117 0.000007765 0.000007714 0.000008351 0.000019698 -0.000060278 0.000081410 -0.000013177 0.000043525 0.000050806 -0.000063540 -0.000007013 0.000002257 -0.000004507 0.000002220 0.000022052 0.000004762 -0.000025667 0.000012449 0.000030367 0.000012476 -0.000025923 0.000052134 -0.000007307 0.000005939 0.000025162 -0.000015524 0.000014100 -0.000005454 0.000022994 0.000003802 -0.000103624 0.000003876 -0.000028350 0.000029426 0.000007089 0.000023520 -0.000011729 -0.000009445 0.000025768 -0.000029730 0.000010372 -0.000027082 0.000004144 0.000007395 0.000007726 -0.000023745 -0.000001478 -0.000029470 -0.000009369 0.000005255 -0.000012037 0.000009364 0.000007467 0.000019303 0.000002052 0.000007528 0.000008575 0.000014196 -0.000009547 0.000013516 0.000002814 -0.000005043 0.000006828 -0.000008759 0.000004985 -0.000014442 -0.000003762 0.000016621 -0.000024049 -0.000004446 -0.000003095 -0.000023992 0.000010311 -0.000003851 -0.000015142 0.000002746 -0.000006226 0.000000034 0.000004861 -0.000002905 0.000006510 0.000003595 -0.000009214 0.000027001 -0.000002848 -0.000000870 0.000016193 0.000010825 0.000011379 0.000000810 -0.000008428 -0.000011252 -0.000003214 0.000001231 -0.000010752 -0.000006632 0.000006579 0.000015041 -0.000011120 0.000002851 0.000000614 -0.000017534 0.000019448 -0.000002515 -0.000008983 0.000018301 -0.000000844 -0.000002108 0.000018872 -0.000024329 0.000009113 0.000027014 -0.000005980 0.000000398 -0.000015509 0.000006434 -0.000014503 0.000003648 -0.000009880 0.000003741 -0.000027229 0.000004097 0.000021732 -0.000019517 0.000015938 0.000003153 -0.000032440 -0.000013294 0.000007994 -0.000020678 -0.000000235 0.000027050 -0.000012592 -0.000002787 0.000004946 0.000004141 -0.000007616 -0.000007491 0.000012325 -0.000002008 0.000007126 -0.000017621 0.000013277 -0.000004014 -0.000004503 0.000006170 -0.000018623 -0.000015527 0.000008740 -0.000002033 -0.000015092 0.000018191 -0.000018292 -0.000001145 272.21279999999985 AuxInfo=1/0/N:19,20,21,22,13,14,9,10,5,6,7,8,17,18,11,12,15,16,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:56O1O1CCCCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s9;s10;s3;s4;s1s7s11;s2s8s12;s11;s12;s17;s17;s18;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000193507 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:19,20,21,22,13,14,9,10,5,6,7,8,17,18,11,12,15,16,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:56O1O1CCCCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s9;s10;s3;s4;s1s7s11;s2s8s12;s11;s12;s17;s17;s18;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24652.inp" -scrdir="/scratch/" chk=000193507-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 000193507 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000483 0.000077 0.121588 0.023098 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.468734e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2004.9668814489 288 664 288 85 85 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 56 56 56 1.00e+00 60 F C20H34O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:19,20,21,22,13,14,9,10,5,6,7,8,17,18,11,12,15,16,3,4,1,2/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:17.3,18.3,21.1,22.1/rA:56O1O1CCCCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s4;s5;s6;s9;s10;s3;s4;s1s7s11;s2s8s12;s11;s12;s17;s17;s18;s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4306888 0.1636460 0.1481553 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= 20100 NPrTT= 99354 LenC2= 17984 LenP2D= 56182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.73D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 282 282 282 282 282 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -931.120186326358 -931.333323355229 -0.213137028870 -931.545231154613 -0.211907799384 -930.025926212253 1.519304942360 -931.524980026540 -1.499053814287 -931.708501953007 -0.183521926468 -931.708481690816 0.000020262191 -931.708626116438 -0.000144425622 -931.708633078541 -0.000006962104 -931.709503700178 -0.000870621636 -931.709503391061 0.000000309116 -931.709504280821 -0.000000889759 -931.709505776663 -0.000001495842 -931.709505794069 -0.000000017406 -931.709505794947 -0.000000000879 -931.709505795641 -0.000000000693 -931.709505795673 -0.000000000032 -931.709505795708 -0.000000000035 -931.709505796 18 9.267065744722e+02 -6.174809149418e+03 2.311426187701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306614. IVT= 271438 IEndB= 271438 NGot= 939524096 MDV= 73286123 LenX= 73286123 LenY= 73202738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523244 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878051294. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 2.25D+02 4.21D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 4.48D+01 1.29D+00. 168 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 4.32D-02 1.25D-02. 168 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.50D-05 3.40D-04. 69 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 8.53D-10 1.95D-06. 3 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 5.57D-14 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 744 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.727 3.214 206.311 -2.293 -1.271 193.644 363.829 17.385 338.568 4.452 -6.362 355.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8030.800S 2017-10-22T13:23:17.000+02:00 -18.75188 -18.74969 -9.98387 -9.98133 -9.93084 -9.93053 -9.91675 -9.91537 -9.90983 -9.90856 -9.90530 -9.90414 -9.90410 -9.90329 -9.90099 -9.90086 -9.89078 -9.88960 -9.88697 -9.88652 -9.88567 -9.88394 -0.94630 -0.94399 -0.78602 -0.76326 -0.74295 -0.71911 -0.68865 -0.67442 -0.66561 -0.65320 -0.62827 -0.61933 -0.61860 -0.61510 -0.57257 -0.55173 -0.53727 -0.52248 -0.51913 -0.48597 -0.47171 -0.45842 -0.43242 -0.42993 -0.42612 -0.41615 -0.41386 -0.40658 -0.40140 -0.39436 -0.39107 -0.38678 -0.38371 -0.37153 -0.36917 -0.35538 -0.35192 -0.34863 -0.34754 -0.34637 -0.34249 -0.33985 -0.33803 -0.33629 -0.32987 -0.32421 -0.32147 -0.31475 -0.31072 -0.30833 -0.30546 -0.30156 -0.29944 -0.29672 -0.29078 -0.28612 -0.27896 -0.27658 -0.26731 -0.26586 -0.26289 -0.19268 -0.18976 -0.06510 -0.06201 0.04692 0.06479 0.07070 0.07464 0.08049 0.08133 0.08912 0.09329 0.09992 0.10147 0.10662 0.10822 0.11142 0.11880 0.12174 0.12260 0.12639 0.12921 0.12964 0.13529 0.13805 0.14157 0.14398 0.14639 0.14940 0.15205 0.15390 0.16393 0.16537 0.16648 0.17157 0.17246 0.17459 0.17967 0.18202 0.18462 0.18936 0.19352 0.19835 0.20069 0.20461 0.20853 0.21119 0.21218 0.21725 0.22072 0.22404 0.24137 0.24292 0.24338 0.24562 0.25954 0.26545 0.26813 0.27316 0.27654 0.28232 0.28960 0.29439 0.30847 0.30902 0.31299 0.31507 0.31895 0.32348 0.32713 0.33545 0.33885 0.34252 0.34890 0.35380 0.35667 0.36291 0.37110 0.38283 0.38561 0.38731 0.39620 0.40333 0.40535 0.40916 0.41777 0.42554 0.42907 0.43919 0.44711 0.45383 0.45562 0.46527 0.47628 0.48214 0.48407 0.49485 0.50413 0.50894 0.51901 0.52406 0.53539 0.53959 0.54722 0.54991 0.55596 0.56414 0.57593 0.59579 0.62168 0.62981 0.64074 0.65196 0.67899 0.68415 0.68775 0.71137 0.72863 0.74505 0.75646 0.78074 0.81759 0.83074 0.84666 0.85947 0.86268 0.87952 0.88529 0.89382 0.90777 0.92817 0.95626 0.96157 0.96548 0.97598 0.97718 0.99043 0.99859 1.01021 1.02385 1.02986 1.04291 1.05191 1.05415 1.06263 1.07621 1.08297 1.09107 1.11102 1.11904 1.12425 1.12489 1.13387 1.14353 1.14608 1.15058 1.16361 1.16403 1.17889 1.18244 1.18983 1.19251 1.19913 1.22255 1.23230 1.24255 1.27053 1.28116 1.29324 1.29698 1.32879 1.33564 1.36393 1.37436 1.38548 1.38961 1.43872 1.44776 1.51268 1.52429 1.54553 1.72455 1.73216 22.40277 22.47139 22.53541 22.56679 22.57648 22.59611 22.62560 22.63584 22.64506 22.64808 22.65654 22.65816 22.66950 22.67089 22.68465 22.69371 22.69611 22.71391 22.71705 22.74199 41.56352 41.56686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.183364 -0.185961 0.434525 0.410881 -0.525225 -0.516137 -0.624483 -0.612734 -0.512318 -0.527016 -0.116207 -0.118460 -0.840162 -0.833731 0.074678 0.097888 -0.094765 -0.095551 -0.715380 -0.725588 -0.724670 -0.713748 0.219448 0.218631 0.219189 0.206936 0.249552 0.229336 0.241354 0.243885 0.232647 0.213883 0.213238 0.228668 0.241763 0.240436 0.242006 0.231350 0.225440 0.240561 0.240003 0.217903 0.212906 0.211689 0.217811 0.210597 0.232824 0.215749 0.218145 0.218391 0.216392 0.219435 0.215205 0.231708 0.212076 0.218373 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.183364 -0.185961 0.434525 0.410881 -0.087146 -0.090013 -0.145596 -0.127495 -0.065788 -0.085110 0.125556 0.121976 -0.141366 -0.135264 0.074678 0.097888 0.118141 0.116138 -0.054149 -0.073303 -0.073638 -0.051591 0.00000 6.32312862e-01 7.94645297e-01 -1.69550521e+00 2.41727404e+02 3.21410697e+00 2.06310627e+02 -2.29277206e+00 -1.27116101e+00 1.93643648e+02 -4.9445 -0.0007 -0.0006 0.0006 7.3687 16.8065 26.4211 33.5790 37.8735 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2654 32.9591 37.7669 44.2646 48.8467 85.1369 90.8693 128.9915 138.0061 145.6278 160.1605 177.6011 192.3553 200.3078 204.2515 209.9876 214.5804 228.4654 249.5966 261.7413 296.8182 314.6877 324.3648 328.1173 334.7061 360.3972 372.1220 376.8499 385.2327 392.2850 409.9723 418.0796 425.8693 433.6422 446.4796 448.8514 518.8219 528.1409 550.4606 566.3221 582.4392 620.6380 692.9656 710.9631 741.2078 793.7545 808.3831 811.5159 815.2192 862.2635 879.1517 886.2336 893.6051 899.6239 913.5316 919.1076 919.8909 922.6126 946.6429 949.6544 954.5397 957.9482 963.5738 966.0602 990.8813 993.3844 1025.0043 1034.7510 1067.4439 1076.5694 1089.0497 1095.2883 1105.6376 1122.9961 1138.6224 1144.0915 1152.4654 1164.4045 1166.9070 1167.6338 1181.8105 1194.3640 1209.0874 1232.5713 1243.0707 1246.1092 1261.8713 1265.7548 1271.1929 1277.5859 1279.7615 1287.6862 1290.7156 1302.2442 1311.8165 1314.7108 1322.2686 1324.9035 1334.3977 1343.1315 1349.3255 1352.8606 1380.8907 1382.4601 1393.2794 1398.0975 1401.3280 1402.8387 1441.5358 1445.9785 1460.9688 1462.0304 1464.4655 1465.3492 1467.2075 1468.8640 1473.3699 1476.9019 1479.2555 1480.0135 1482.6520 1484.3518 1490.0324 1491.3768 1501.0190 1507.0059 1618.5736 1624.1087 2960.1333 2963.1710 2973.3216 2973.4556 2974.2462 2976.5181 2977.0089 2978.4039 2989.0055 2990.2761 2992.0010 2992.0162 2994.8639 2998.6908 3007.7463 3011.2756 3035.2965 3041.6017 3046.6185 3055.6882 3065.4765 3066.3388 3067.5116 3072.1737 3072.3096 3073.8364 3074.4736 3075.4834 3076.8543 3077.2395 3077.5467 3078.7406 3087.2354 3094.6008 3.4566 2.7802 3.1634 2.7542 3.5037 5.3220 4.3890 2.4622 2.6539 4.3182 3.0821 1.8431 1.2946 1.1602 1.6300 1.3048 1.2759 1.7097 2.2858 1.5405 2.2502 2.4364 2.4469 2.3755 2.7671 2.0794 2.1288 2.3123 2.1436 2.1054 2.8628 2.3723 2.4020 2.4535 3.0925 3.1824 3.4021 3.2892 3.8971 3.2000 2.9746 4.3188 2.7688 2.1744 2.7051 2.8303 2.3268 2.5376 2.3074 2.2662 2.4618 2.2536 2.2489 2.1241 1.2710 1.4385 1.3305 1.6095 2.2731 2.0601 1.4704 1.5260 1.8458 1.8227 1.8433 1.8897 1.7639 1.6662 1.5678 1.5757 2.5438 1.8876 1.9428 1.8027 2.4542 2.3487 2.1929 2.5624 1.8326 1.8418 1.5199 1.3170 2.0227 1.9759 1.9598 2.4159 1.5042 1.5102 1.5994 1.7042 1.5531 1.3901 1.3861 1.3729 1.4697 1.4616 1.3430 1.3273 1.4012 1.3659 1.3880 1.3591 1.2056 1.2082 1.1994 1.2036 1.2017 1.1835 1.0895 1.0877 1.0663 1.0652 1.0576 1.0524 1.0670 1.0528 1.0528 1.0659 1.0615 1.0549 1.0576 1.0547 1.0531 1.0556 1.0612 1.0559 8.7077 8.8273 1.0818 1.0819 1.0367 1.0364 1.0613 1.0364 1.0367 1.0591 1.0503 1.0421 1.0573 1.0624 1.0530 1.0634 1.0803 1.0783 1.0963 1.0997 1.1019 1.1006 1.0996 1.0997 1.0969 1.0995 1.0993 1.0989 1.0993 1.0993 1.0987 1.0985 1.0984 1.0978 1.0981 1.0980 0.0014 0.0018 0.0027 0.0032 0.0049 0.0227 0.0214 0.0241 0.0298 0.0540 0.0466 0.0343 0.0282 0.0274 0.0401 0.0339 0.0346 0.0526 0.0839 0.0622 0.1168 0.1422 0.1517 0.1507 0.1826 0.1591 0.1737 0.1935 0.1874 0.1909 0.2835 0.2443 0.2567 0.2718 0.3632 0.3778 0.5396 0.5406 0.6957 0.6047 0.5945 0.9802 0.7834 0.6476 0.8756 1.0506 0.8959 0.9846 0.9035 0.9927 1.1211 1.0429 1.0580 1.0128 0.6249 0.7160 0.6633 0.8072 1.2002 1.0946 0.7894 0.8250 1.0098 1.0023 1.0664 1.0987 1.0919 1.0511 1.0525 1.0760 1.7775 1.3342 1.3993 1.3395 1.8746 1.8113 1.7161 2.0469 1.4702 1.4795 1.2508 1.1069 1.7422 1.7687 1.7843 2.2103 1.4112 1.4256 1.5228 1.6389 1.4987 1.3581 1.3606 1.3717 1.4901 1.4884 1.3835 1.3727 1.4700 1.4518 1.4889 1.4656 1.3545 1.3605 1.3718 1.3861 1.3904 1.3723 1.3339 1.3400 1.3409 1.3414 1.3364 1.3314 1.3533 1.3384 1.3465 1.3698 1.3685 1.3614 1.3697 1.3692 1.3776 1.3834 1.4086 1.4129 13.4406 13.7185 5.5850 5.5972 5.4001 5.3987 5.5315 5.4101 5.4135 5.5356 5.5289 5.4900 5.5764 5.6038 5.5644 5.6339 5.7580 5.7609 5.9507 5.9941 6.0260 6.0546 6.0880 6.0918 6.0813 6.1139 6.1138 6.1176 6.1222 6.1262 6.1283 6.1286 6.1297 6.1311 6.1663 6.1952 0.1948 0.2601 0.4436 0.0265 0.7563 4.6262 2.1165 1.0275 0.2413 0.2837 0.3794 0.6725 0.1426 0.0773 0.0649 0.0137 0.3902 0.3499 0.6374 0.1759 0.0500 0.5855 0.6868 1.4112 1.1577 0.0642 0.6580 0.1051 0.1414 0.1817 0.8363 0.3744 0.8684 0.0965 1.7003 1.1732 7.0073 16.7814 4.6809 0.4129 0.1904 0.1433 1.1560 6.1454 3.0749 6.4460 1.1646 3.5338 14.5757 3.1155 2.0625 10.7717 0.4659 1.6941 1.0626 3.0646 0.7344 1.7860 0.8599 1.6317 2.2227 1.9111 2.8436 2.1496 10.3664 18.1987 9.3659 7.2006 5.3011 1.4433 3.3112 22.8850 10.7516 17.3027 0.3088 4.5298 15.5139 6.6033 12.7792 8.1755 0.3734 8.3480 12.3104 12.2168 39.2198 16.5351 19.2319 30.7551 56.5569 15.6900 12.7767 15.8742 18.1203 5.1387 3.8743 7.0266 5.4830 6.7048 7.5853 2.1687 0.6242 12.1294 18.5218 18.0775 24.3247 14.6271 17.3506 38.6005 7.3106 6.9543 2.3781 3.1389 0.9682 0.9290 3.8741 1.0460 19.6088 15.1689 10.0839 5.7381 3.5946 22.3031 29.5643 6.1819 4.2983 2.1437 162.8031 169.2372 16.3974 17.2910 23.0686 27.7867 24.9830 32.8524 27.7534 28.3325 14.0948 9.6058 18.6061 28.1180 0.3932 29.7413 52.4939 53.4242 32.4485 16.2930 53.2636 43.6501 6.4252 6.8898 25.5802 32.9253 28.2878 24.1387 74.4984 45.3526 50.1639 36.1566 67.2611 13.7949 35.9629 17.3481 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.02 0.01 -0.03 0.01 -0.04 -0.01 -0.04 0.01 0.00 -0.05 -0.01 0.00 -0.03 0.02 0.01 -0.05 -0.02 -0.03 -0.04 0.02 -0.01 -0.07 -0.02 0.00 0.02 0.03 0.01 -0.03 0.00 -0.04 0.05 0.01 0.04 0.02 0.02 0.00 -0.04 0.01 0.02 -0.05 -0.02 -0.04 0.01 0.01 -0.01 -0.01 -0.01 -0.11 0.03 -0.01 0.14 0.00 0.04 -0.16 0.06 -0.03 -0.13 0.07 -0.02 0.29 0.05 0.04 0.09 0.06 0.01 -0.01 -0.05 0.00 0.03 -0.04 0.03 0.00 -0.08 -0.03 0.03 -0.06 -0.04 -0.03 -0.06 0.02 -0.07 -0.04 0.03 0.00 -0.10 0.02 -0.04 -0.09 -0.05 0.02 0.04 0.05 0.01 0.02 0.03 0.02 -0.04 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