Gaussian 09 GINC-KIMIK2031 CBGUSER 000228922 EM64L-G09RevD.01 6-Jan-2018 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:22,16,11,21,13,7,20,9,19,18,17,15,14,12,10,4,5,6,8,3,1,2/E:(17,18)(21,22)/CRV:1.3,4.3/rA:60OOCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s1s2;s4;s8;s7;s10;s9;s12;s14;s13;s15;s17;s18;s19;s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s16;s16;s16;s18;s18;s19;s19;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31348.inp" -scrdir="/scratch/" chk=000228922.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 000228922 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 5 8 6 8 4 5 6 7 9 23 24 25 26 27 28 11 29 30 10 31 13 32 33 12 34 35 36 37 38 14 39 40 16 41 42 15 43 44 17 45 46 49 50 51 18 47 48 19 52 53 20 54 55 21 56 57 22 58 59 60 1.4414 1.4374 1.4419 1.4378 1.544 1.5514 1.5508 1.545 1.5337 1.1088 1.1076 1.1022 1.1053 1.1043 1.1024 1.525 1.1067 1.1144 1.5253 1.1053 1.5359 1.1063 1.108 1.5304 1.1124 1.1123 1.0955 1.0965 1.0968 1.5349 1.108 1.1079 1.5269 1.1075 1.1077 1.5346 1.1074 1.1074 1.5347 1.1072 1.1072 1.096 1.0961 1.0959 1.5347 1.1073 1.1072 1.5343 1.1071 1.1072 1.5358 1.1071 1.1077 1.5005 1.111 1.109 1.3316 1.0919 1.0797 1.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A115 A116 5 6 4 4 4 5 5 6 3 3 3 9 9 23 1 1 1 3 3 25 2 2 2 3 3 27 3 3 3 11 11 29 1 1 1 2 2 10 4 4 4 13 13 32 8 8 8 12 12 34 7 7 7 36 36 37 10 10 10 14 14 39 9 9 9 16 16 41 12 12 12 15 15 43 14 14 14 17 17 45 13 13 13 49 49 50 15 15 15 18 18 47 17 17 17 19 19 52 18 18 18 20 20 54 19 19 19 21 21 56 20 20 22 21 21 59 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 8 8 5 6 7 6 7 7 9 23 24 23 24 24 3 25 26 25 26 26 3 27 28 27 28 28 11 29 30 29 30 30 2 10 31 10 31 31 13 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 14 39 40 39 40 40 16 41 42 41 42 42 15 43 44 43 44 44 17 45 46 45 46 46 49 50 51 50 51 51 18 47 48 47 48 48 19 52 53 52 53 53 20 54 55 54 55 55 21 56 57 56 57 57 22 58 58 59 60 60 114.2581 114.1943 108.4337 109.7766 113.1367 106.8952 109.7388 108.6732 113.863 108.8577 109.6697 109.2404 109.3491 105.5246 110.8343 108.8283 102.0618 112.4323 112.3142 109.8462 110.7861 102.0406 108.97 112.7179 112.1904 109.6307 114.592 109.5912 107.2911 109.572 109.6275 105.7797 108.8487 105.5259 109.7473 105.5425 109.6975 117.1367 111.2823 110.3897 109.9633 109.6132 109.6846 105.7586 112.1452 108.7325 108.744 110.8482 110.8477 105.2605 111.9903 110.6839 111.6516 107.4121 107.825 107.0431 111.1225 109.9302 109.9315 109.7675 109.772 106.1969 111.614 109.9691 109.9022 109.689 109.6686 105.8341 111.3702 109.8636 109.8669 109.9046 109.9077 105.7765 111.3731 109.8871 109.8896 109.8547 109.863 105.824 111.6809 111.6419 111.1842 107.35 107.3797 107.3677 111.4194 109.8642 109.8668 109.8711 109.8939 105.771 111.3702 109.8734 109.845 109.9129 109.8925 105.7965 111.4128 109.9073 109.9791 109.9932 109.5552 105.842 111.6428 110.0478 109.7683 108.7871 111.0488 105.3521 123.6978 114.8553 121.442 123.203 123.9514 112.8456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 8 8 8 6 6 6 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 23 23 23 24 24 24 3 3 3 29 29 29 30 30 30 1 1 1 2 2 2 31 31 31 4 4 4 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 10 10 10 39 39 39 40 40 40 9 9 9 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 17 17 17 52 52 52 53 53 53 18 18 18 54 54 54 55 55 55 19 19 56 56 57 57 20 20 58 58 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 5 5 5 8 8 8 6 6 6 8 8 8 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 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 3 25 26 2 10 31 3 27 28 1 10 31 9 23 24 9 23 24 9 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 11 29 30 11 29 30 11 29 30 13 32 33 13 32 33 13 32 33 36 37 38 36 37 38 36 37 38 12 34 35 12 34 35 12 34 35 16 41 42 16 41 42 16 41 42 14 39 40 14 39 40 14 39 40 15 43 44 15 43 44 15 43 44 49 50 51 49 50 51 49 50 51 17 45 46 17 45 46 17 45 46 18 47 48 18 47 48 18 47 48 19 52 53 19 52 53 19 52 53 20 54 55 20 54 55 20 54 55 21 56 57 21 56 57 21 56 57 22 58 22 58 22 58 59 60 59 60 -57.7915 66.3426 -177.5759 58.0354 170.9089 -62.0278 57.9906 178.2118 -65.9036 -58.1286 -170.9911 61.9655 -179.079 58.7894 -56.1999 -62.631 175.2375 60.2482 58.9453 -63.1862 -178.1755 170.7799 48.7283 -75.775 52.487 -69.5646 165.9321 -65.1899 172.7585 48.2552 -169.9915 76.3791 -47.9624 -52.5789 -166.2083 69.4502 65.7954 -47.834 -172.1754 55.5703 -68.067 177.533 -65.6715 170.6912 56.2911 177.7652 54.1278 -60.2722 -178.7248 59.3306 -56.9825 -56.8045 -178.7491 64.9378 58.2209 -63.7237 179.9632 -62.6734 177.4971 58.3573 60.9742 -58.8553 -177.9951 176.6457 56.8161 -62.3237 122.3282 -0.6105 -114.7255 -122.5022 114.559 0.444 -0.1129 -123.0516 122.8333 -179.9241 -57.9493 58.1735 -57.5301 64.4447 -179.4324 58.1718 -179.8535 -63.7306 -179.9838 -58.2659 58.2916 -58.2477 63.4702 -179.9722 58.2656 179.9835 -63.459 -179.9603 58.0285 -57.9429 58.2269 -63.7843 -179.7557 -58.1428 179.8461 63.8746 60.2316 -59.9664 -179.8466 -61.9044 177.8976 58.0174 -177.7314 62.0706 -57.8096 -179.9915 -58.0255 58.0302 -58.0041 63.9619 -179.9824 58.0147 179.9807 -63.9636 -179.9574 58.0405 -57.9246 58.0579 -63.9443 -179.9093 -57.9636 -179.9658 64.0692 -179.9595 58.0121 -57.9766 -57.9614 -179.9898 64.0215 58.0233 -64.0051 -179.9937 -179.9348 -57.7527 58.3885 -57.9293 64.2529 -179.6059 58.1097 -179.7081 -63.5669 -179.8255 59.2691 -56.2381 58.042 -62.8634 -178.3706 -57.9031 -178.8086 65.6842 137.4988 -43.2959 -100.864 78.3413 14.6388 -166.1559 178.9965 -1.0607 -0.1583 179.7845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 352 360 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 60 60 60 1.00e+00 60 T 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= 21736 NPrTT= 106606 LenC2= 14871 LenP2D= 45122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.23D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 352 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00170 0.00210 0.00275 0.00286 0.00298 0.00306 0.00309 0.00315 0.00317 0.00334 0.00377 0.00395 0.00418 0.00499 0.00681 0.01175 0.01681 0.02092 0.02971 0.02995 0.03287 0.03358 0.03405 0.03421 0.03429 0.03444 0.03478 0.03489 0.03530 0.03552 0.03630 0.03767 0.04072 0.04264 0.04360 0.04708 0.04758 0.04771 0.04775 0.04781 0.04782 0.04789 0.04803 0.04821 0.04840 0.04865 0.05133 0.05375 0.05441 0.05488 0.05535 0.05548 0.05561 0.05626 0.05834 0.06649 0.07857 0.08211 0.08317 0.08354 0.08384 0.08397 0.08402 0.08449 0.08453 0.08495 0.08879 0.08950 0.09260 0.09356 0.10336 0.11664 0.11736 0.12071 0.12166 0.12190 0.12230 0.12252 0.12260 0.12266 0.12290 0.12337 0.12405 0.12630 0.12704 0.12882 0.12968 0.15474 0.15526 0.15682 0.15969 0.15983 0.16001 0.16004 0.16012 0.16047 0.16067 0.16138 0.19508 0.20473 0.21014 0.21715 0.21864 0.21905 0.21906 0.21916 0.21933 0.22000 0.22029 0.22257 0.22731 0.22950 0.23995 0.26815 0.27016 0.28329 0.28660 0.28829 0.28886 0.28986 0.28993 0.29001 0.29024 0.29262 0.29477 0.29671 0.30002 0.30502 0.32107 0.32178 0.32336 0.32388 0.32478 0.32692 0.32751 0.32816 0.32834 0.32842 0.32851 0.32857 0.32867 0.32871 0.32881 0.32887 0.32893 0.32898 0.32901 0.32904 0.32909 0.32915 0.32970 0.33000 0.33061 0.33077 0.33189 0.33271 0.33418 0.33572 0.33888 0.34071 0.34116 0.34128 0.34163 0.34300 0.34546 0.34588 0.36033 0.36610 0.37137 0.37690 0.38567 0.40246 0.59051 RFO step: Lambda=-3.38559826D-08. 1 2 3 0.00169951 0.00000197 0.00000000 0.00000137 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 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 2.78903 2.76823 2.79257 2.76541 2.94290 2.94138 2.94124 2.94537 2.92371 2.09737 2.10106 2.10651 2.08267 2.08222 2.10700 2.91747 2.09484 2.08884 2.87704 2.11746 2.92236 2.09562 2.09422 2.91846 2.09041 2.09106 2.08963 2.08900 2.08872 2.91913 2.09165 2.09880 2.91732 2.09643 2.09650 2.91962 2.09755 2.09881 2.92049 2.09761 2.09829 2.09080 2.09076 2.08901 2.91993 2.09766 2.09840 2.91986 2.09859 2.09777 2.93376 2.09773 2.09450 2.86114 2.10027 2.09315 2.56463 2.08345 2.07124 2.07395 1.92476 1.92909 1.88043 1.91298 1.97686 1.84921 1.93584 1.90411 2.02682 1.89899 1.89603 1.89433 1.89359 1.84575 1.95520 1.90632 1.83753 1.91060 1.95484 1.89720 1.95305 1.82892 1.90559 1.95274 1.91593 1.90524 2.02190 1.89202 1.87744 1.90331 1.90911 1.85265 1.93648 1.89674 1.88461 1.88908 1.88963 1.96792 1.95913 1.92473 1.91961 1.89860 1.90131 1.85745 1.97630 1.88036 1.87830 1.92706 1.92496 1.87311 1.95783 1.92222 1.95330 1.87439 1.88403 1.86807 1.95938 1.90483 1.91095 1.91955 1.90525 1.86129 1.97061 1.90574 1.90428 1.91295 1.91257 1.85402 1.97900 1.90610 1.90806 1.90869 1.90426 1.85353 1.97436 1.90942 1.90630 1.90924 1.90648 1.85417 1.93775 1.93705 1.94623 1.87786 1.88086 1.88127 1.97983 1.90724 1.90546 1.90830 1.90546 1.85328 1.97460 1.90715 1.90922 1.90646 1.90869 1.85383 1.97106 1.90760 1.91578 1.90598 1.90382 1.85603 1.96881 1.88817 1.91530 1.90848 1.91755 1.86224 2.19184 2.01672 2.07459 2.12496 2.12021 2.03802 -1.03148 1.08832 3.12288 1.05426 3.12930 -1.01394 1.02600 -3.13764 -1.09862 -1.05303 -3.13267 1.01214 3.13360 0.99107 -1.01041 -1.14506 2.99560 0.99412 0.98576 -1.15676 3.12494 3.00245 0.88511 -1.22048 0.95608 -1.16126 3.01633 -1.10800 3.05784 0.95225 -2.97541 1.26127 -0.85674 -0.95099 -2.99749 1.16768 1.13405 -0.91245 -3.03047 0.96755 -1.17778 3.10904 -1.14939 2.98846 0.99210 3.10331 0.95798 -1.03838 3.13755 1.01754 -1.02577 -1.00068 -3.12068 1.11919 0.99709 -1.12292 3.11696 -1.07404 3.12248 1.04671 1.06534 -1.02132 -3.09709 3.08445 0.99779 -1.07798 1.18219 -0.95407 -2.96886 -2.99642 1.15051 -0.86428 -0.90655 -3.04281 1.22559 3.13896 -1.01157 1.00784 -1.00932 1.12333 -3.14044 1.00864 3.14129 -1.12248 -3.12618 -0.99331 1.03803 -1.01612 1.11674 -3.13510 1.05112 -3.09920 -1.06786 -3.08754 1.06248 -0.95865 1.07116 -1.06200 -3.08314 -0.96530 -3.09846 1.16359 1.04956 -1.03821 -3.13594 -1.07903 3.11638 1.01865 -3.10716 1.08825 -1.00948 -3.13910 -1.00599 1.01678 -1.00738 1.12573 -3.13469 1.01308 -3.13700 -1.11423 -3.11037 1.03876 -0.98126 1.03961 -1.09445 -3.11447 -0.98316 -3.11722 1.14595 3.13505 1.00699 -1.01573 -1.01467 3.14046 1.11774 1.00594 -1.12211 3.13836 -3.12751 -1.00213 1.02719 -0.99908 1.12631 -3.12756 1.02296 -3.13484 -1.10552 3.08939 0.97595 -1.04954 0.96309 -1.15035 3.10735 -1.05861 3.11114 1.08565 2.13388 -0.99857 -2.04746 1.10328 -0.00912 -3.14157 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-0.00008 -0.00006 -0.00015 -0.00015 -0.00013 -0.00006 -0.00006 -0.00005 0.00048 0.00049 0.00049 0.00044 0.00045 0.00046 0.00046 0.00047 0.00047 -0.00017 -0.00014 -0.00013 -0.00020 -0.00017 -0.00017 -0.00018 -0.00016 -0.00015 0.00026 0.00019 0.00021 0.00024 0.00016 0.00019 0.00024 0.00016 0.00019 0.00007 0.00010 0.00009 0.00012 0.00014 0.00013 0.00010 0.00013 0.00012 0.00078 0.00077 0.00076 0.00076 0.00075 0.00075 0.00076 0.00075 0.00074 0.00038 0.00035 0.00034 0.00040 0.00036 0.00036 0.00037 0.00033 0.00032 0.00102 0.00093 0.00100 0.00092 0.00096 0.00088 -0.00013 -0.00003 -0.00005 0.00005 -0.00003 0.00000 -0.00006 -0.00006 0.00000 0.00011 0.00000 0.00005 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00012 0.00003 0.00002 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00000 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-0.00001 -0.00009 0.00001 -0.00018 0.00011 0.00007 0.00007 -0.00012 0.00005 0.00002 -0.00012 -0.00020 0.00028 0.00007 0.00017 -0.00013 -0.00004 -0.00008 -0.00025 -0.00017 -0.00019 0.00057 0.00050 0.00050 0.00053 0.00047 0.00047 0.00056 0.00050 0.00050 -0.00049 -0.00038 -0.00030 -0.00033 -0.00023 -0.00015 -0.00052 -0.00041 -0.00033 0.00053 0.00046 0.00054 0.00044 0.00037 0.00045 0.00058 0.00050 0.00058 -0.00175 -0.00163 -0.00156 -0.00171 -0.00159 -0.00152 -0.00186 -0.00175 -0.00167 0.00134 0.00139 0.00138 0.00135 0.00140 0.00138 0.00141 0.00145 0.00144 -0.00143 -0.00143 -0.00142 -0.00148 -0.00148 -0.00147 -0.00156 -0.00156 -0.00155 0.00049 0.00037 0.00055 0.00037 0.00025 0.00044 0.00040 0.00028 0.00047 0.00073 0.00070 0.00074 0.00067 0.00063 0.00068 0.00066 0.00063 0.00068 0.00046 0.00038 0.00051 0.00054 0.00046 0.00059 0.00050 0.00042 0.00054 -0.00015 -0.00012 -0.00008 -0.00021 -0.00018 -0.00014 -0.00017 -0.00013 -0.00009 0.00060 0.00063 0.00062 0.00061 0.00063 0.00062 0.00059 0.00062 0.00061 0.00028 0.00024 0.00026 0.00022 0.00018 0.00021 0.00024 0.00020 0.00023 -0.00048 -0.00045 -0.00049 -0.00045 -0.00043 -0.00046 -0.00043 -0.00040 -0.00044 0.00049 0.00044 0.00044 0.00044 0.00039 0.00039 0.00049 0.00044 0.00044 0.00058 0.00052 0.00059 0.00064 0.00058 0.00065 0.00064 0.00058 0.00065 0.00109 0.00104 0.00106 0.00112 0.00108 0.00109 0.00101 0.00097 0.00099 0.00097 0.00084 0.00100 0.00088 0.00095 0.00083 -0.00013 -0.00010 0.00000 0.00002 2.78901 2.76823 2.79250 2.76534 2.94291 2.94149 2.94124 2.94542 2.92373 2.09735 2.10106 2.10653 2.08268 2.08221 2.10703 2.91749 2.09485 2.08884 2.87702 2.11748 2.92236 2.09563 2.09421 2.91835 2.09044 2.09108 2.08962 2.08900 2.08873 2.91918 2.09167 2.09877 2.91735 2.09643 2.09650 2.91960 2.09757 2.09881 2.92050 2.09762 2.09828 2.09081 2.09077 2.08901 2.91996 2.09767 2.09839 2.91987 2.09858 2.09778 2.93376 2.09773 2.09449 2.86117 2.10027 2.09317 2.56465 2.08343 2.07125 2.07397 1.92462 1.92909 1.88039 1.91284 1.97684 1.84926 1.93588 1.90422 2.02681 1.89895 1.89599 1.89440 1.89357 1.84578 1.95533 1.90625 1.83754 1.91046 1.95496 1.89716 1.95317 1.82890 1.90559 1.95277 1.91583 1.90522 2.02195 1.89203 1.87743 1.90319 1.90924 1.85259 1.93645 1.89677 1.88463 1.88891 1.88972 1.96797 1.95921 1.92466 1.91964 1.89856 1.90128 1.85748 1.97660 1.88026 1.87811 1.92706 1.92497 1.87307 1.95781 1.92219 1.95338 1.87442 1.88400 1.86803 1.95919 1.90501 1.91102 1.91948 1.90526 1.86128 1.97056 1.90577 1.90430 1.91294 1.91258 1.85404 1.97905 1.90604 1.90804 1.90868 1.90430 1.85354 1.97437 1.90942 1.90635 1.90921 1.90647 1.85418 1.93773 1.93702 1.94625 1.87788 1.88088 1.88129 1.97978 1.90721 1.90548 1.90833 1.90547 1.85331 1.97466 1.90716 1.90917 1.90646 1.90865 1.85385 1.97094 1.90764 1.91574 1.90598 1.90390 1.85609 1.96895 1.88813 1.91528 1.90847 1.91747 1.86225 2.19166 2.01683 2.07466 2.12504 2.12008 2.03806 -1.03146 1.08820 3.12267 1.05453 3.12936 -1.01378 1.02586 -3.13768 -1.09870 -1.05328 -3.13284 1.01195 3.13416 0.99158 -1.00991 -1.14453 2.99608 0.99459 0.98632 -1.15626 3.12544 3.00197 0.88473 -1.22078 0.95575 -1.16149 3.01618 -1.10852 3.05743 0.95192 -2.97487 1.26173 -0.85621 -0.95054 -2.99712 1.16813 1.13463 -0.91195 -3.02989 0.96580 -1.17942 3.10748 -1.15110 2.98687 0.99058 3.10145 0.95623 -1.04005 3.13889 1.01893 -1.02439 -0.99933 -3.11929 1.12058 0.99850 -1.12146 3.11840 -1.07547 3.12105 1.04529 1.06386 -1.02280 -3.09856 3.08290 0.99623 -1.07953 1.18268 -0.95370 -2.96830 -2.99604 1.15076 -0.86384 -0.90615 -3.04253 1.22605 3.13969 -1.01088 1.00858 -1.00865 1.12396 -3.13976 1.00931 -3.14126 -1.12180 -3.12572 -0.99293 1.03854 -1.01558 1.11720 -3.13451 1.05162 -3.09879 -1.06732 -3.08770 1.06236 -0.95873 1.07095 -1.06218 -3.08328 -0.96546 -3.09859 1.16350 1.05017 -1.03758 -3.13532 -1.07842 3.11701 1.01927 -3.10657 1.08886 -1.00887 -3.13882 -1.00576 1.01704 -1.00715 1.12591 -3.13448 1.01332 -3.13680 -1.11400 -3.11084 1.03830 -0.98175 1.03916 -1.09488 -3.11493 -0.98358 -3.11762 1.14551 3.13554 1.00744 -1.01528 -1.01423 3.14085 1.11813 1.00643 -1.12167 3.13880 -3.12693 -1.00161 1.02778 -0.99844 1.12688 -3.12691 1.02360 -3.13426 -1.10487 3.09048 0.97699 -1.04848 0.96421 -1.14927 3.10845 -1.05759 3.11211 1.08664 2.13485 -0.99772 -2.04646 1.10415 -0.00817 -3.14074 -3.13595 0.00520 -0.00366 3.13749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.009417 0.001699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.565094e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 5 8 6 8 4 5 6 7 9 23 24 25 26 27 28 11 29 30 10 31 13 32 33 12 34 35 36 37 38 14 39 40 16 41 42 15 43 44 17 45 46 49 50 51 18 47 48 19 52 53 20 54 55 21 56 57 22 58 59 60 1.4759 1.4649 1.4778 1.4634 1.5573 1.5565 1.5564 1.5586 1.5472 1.1099 1.1118 1.1147 1.1021 1.1019 1.115 1.5439 1.1085 1.1054 1.5225 1.1205 1.5464 1.109 1.1082 1.5444 1.1062 1.1065 1.1058 1.1055 1.1053 1.5447 1.1069 1.1106 1.5438 1.1094 1.1094 1.545 1.11 1.1106 1.5455 1.11 1.1104 1.1064 1.1064 1.1055 1.5452 1.11 1.1104 1.5451 1.1105 1.1101 1.5525 1.1101 1.1084 1.5141 1.1114 1.1076 1.3571 1.1025 1.0961 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A115 A116 5 6 4 4 4 5 5 6 3 3 3 9 9 23 1 1 1 3 3 25 2 2 2 3 3 27 3 3 3 11 11 29 1 1 1 2 2 10 4 4 4 13 13 32 8 8 8 12 12 34 7 7 7 36 36 37 10 10 10 14 14 39 9 9 9 16 16 41 12 12 12 15 15 43 14 14 14 17 17 45 13 13 13 49 49 50 15 15 15 18 18 47 17 17 17 19 19 52 18 18 18 20 20 54 19 19 19 21 21 56 20 20 22 21 21 59 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 8 8 5 6 7 6 7 7 9 23 24 23 24 24 3 25 26 25 26 26 3 27 28 27 28 28 11 29 30 29 30 30 2 10 31 10 31 31 13 32 33 32 33 33 12 34 35 34 35 35 36 37 38 37 38 38 14 39 40 39 40 40 16 41 42 41 42 42 15 43 44 43 44 44 17 45 46 45 46 46 49 50 51 50 51 51 18 47 48 47 48 48 19 52 53 52 53 53 20 54 55 54 55 55 21 56 57 56 57 57 22 58 58 59 60 60 110.2807 110.529 107.7407 109.6056 113.2658 105.9517 110.9153 109.0977 116.128 108.8039 108.6343 108.537 108.4947 105.7538 112.0248 109.2243 105.2825 109.4694 112.0042 108.7018 111.9016 104.7893 109.1825 111.8838 109.7746 109.1624 115.8461 108.405 107.5693 109.0519 109.3841 106.1491 110.9522 108.6752 107.98 108.2365 108.2675 112.7535 112.2499 110.2791 109.9858 108.7817 108.9371 106.424 113.2336 107.7367 107.6185 110.4124 110.2922 107.3214 112.1752 110.1349 111.9159 107.3947 107.9472 107.0323 112.264 109.139 109.4892 109.9821 109.1625 106.6443 112.9075 109.1907 109.1073 109.6042 109.5824 106.2274 113.3882 109.2116 109.3239 109.36 109.1061 106.1997 113.1226 109.4017 109.223 109.3912 109.2333 106.2362 111.0251 110.9848 111.5107 107.5937 107.7654 107.789 113.4359 109.2766 109.1747 109.3378 109.175 106.1853 113.136 109.2715 109.3902 109.2322 109.3597 106.2166 112.9335 109.2977 109.766 109.2048 109.0808 106.3428 112.8048 108.184 109.7384 109.348 109.8677 106.6986 125.5833 115.5495 118.8652 121.7513 121.4789 116.7697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 8 8 8 6 6 6 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 23 23 23 24 24 24 3 3 3 29 29 29 30 30 30 1 1 1 2 2 2 31 31 31 4 4 4 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 10 10 10 39 39 39 40 40 40 9 9 9 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 17 17 17 52 52 52 53 53 53 18 18 18 54 54 54 55 55 55 19 19 56 56 57 57 20 20 58 1 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 5 5 5 8 8 8 6 6 6 8 8 8 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 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 3 25 26 2 10 31 3 27 28 1 10 31 9 23 24 9 23 24 9 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 11 29 30 11 29 30 11 29 30 13 32 33 13 32 33 13 32 33 36 37 38 36 37 38 36 37 38 12 34 35 12 34 35 12 34 35 16 41 42 16 41 42 16 41 42 14 39 40 14 39 40 14 39 40 15 43 44 15 43 44 15 43 44 49 50 51 49 50 51 49 50 51 17 45 46 17 45 46 17 45 46 18 47 48 18 47 48 18 47 48 19 52 53 19 52 53 19 52 53 20 54 55 20 54 55 20 54 55 21 56 57 21 56 57 21 56 57 22 58 22 58 22 58 59 60 59 -59.0994 62.3564 178.9276 60.4046 179.2955 -58.0947 58.7852 -179.7735 -62.9463 -60.334 -179.4888 57.9912 179.5418 56.7843 -57.8924 -65.607 171.6354 56.9587 56.4801 -66.2774 179.0459 172.028 50.7133 -69.9285 54.7795 -66.5352 172.823 -63.4837 175.2016 54.5598 -170.4784 72.2654 -49.0878 -54.4875 -171.7436 66.9032 64.9764 -52.2798 -173.633 55.4367 -67.482 178.135 -65.855 171.2263 56.8433 177.8068 54.8881 -59.495 179.7681 58.3006 -58.7723 -57.3346 -178.8021 64.125 57.1291 -64.3384 178.5886 -61.5382 178.9052 59.9722 61.0396 -58.5171 -177.45 176.726 57.1694 -61.7636 67.7346 -54.6639 -170.1029 -171.682 65.9195 -49.5195 -51.9415 -174.34 70.221 179.8492 -57.9589 57.7449 -57.8298 64.3621 -179.934 57.791 -180.0171 -64.3133 -179.1169 -56.9127 59.4746 -58.2197 63.9846 -179.6282 60.2246 -177.5712 -61.1839 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 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-0.01461 -0.00325 -0.05936 0.00431 -0.00041 -0.00083 -0.00941 -0.00100 0.00040 -0.00583 -0.00087 -0.01823 -0.01089 0.06432 -0.00693 -0.01464 0.00806 -0.03085 -0.01259 -0.01159 0.04173 0.00713 0.03216 -0.01152 0.02551 -0.07875 -0.00101 0.01687 -0.00003 0.00351 -0.06436 0.00460 -0.04168 -0.03515 -0.07945 -0.01117 0.01076 0.03014 0.00463 -0.00934 -0.00063 0.02405 0.00606 0.02631 -0.00756 0.00144 -0.00001 -0.00575 -0.00162 0.00059 0.00235 0.00194 0.02946 -0.10274 0.12768 -0.01011 0.07424 -0.05431 0.19705 -0.13783 -0.02882 0.30582 -0.51242 -0.11779 -0.05038 0.04923 0.07336 0.14529 -0.05214 0.11407 0.08130 -0.11119 0.05960 -0.04278 0.10556 -0.29965 0.11560 -0.07672 0.28113 0.31347 -0.04179 0.12210 -0.10436 0.06277 -0.34224 0.00103 0.39958 0.09286 -0.18774 -0.18972 0.36630 -0.38921 -0.31782 -0.38307 0.01984 0.01568 0.27883 -0.34740 -0.10670 0.24494 1.48442 -0.36960 -0.00385 0.16320 0.00208 -0.28321 -0.13425 -0.04613 -0.13561 0.38081 0.48933 -0.70584 -0.01140 0.14932 -0.13676 0.02602 0.10379 0.78018 -0.64959 -0.36454 -0.52051 -0.02280 0.01272 -0.38289 -0.42670 0.83179 0.39348 0.46306 -0.71729 -0.22207 0.12105 0.18117 -0.48767 -0.35179 -0.20891 0.16450 0.25947 0.21200 0.01067 0.05301 0.52245 0.39129 -0.06460 0.00257 0.25966 -0.50338 -0.57070 0.09554 0.10178 -0.16490 0.03076 -0.53853 -1.74351 -0.36214 0.58471 0.45781 0.05256 1.17845 -0.21716 0.54867 -0.52689 1.08154 -0.63717 0.17133 -0.01206 0.32836 0.10261 -0.05316 0.21008 -0.06507 -0.32987 0.25582 -0.22444 0.35715 -0.56035 -0.07574 0.23352 0.40258 -0.36118 0.00357 -0.23267 -0.14086 0.10027 -0.26879 -0.26296 0.00821 0.05894 -0.08525 -0.03359 0.05956 0.15112 -0.13282 -0.02450 -0.01555 -0.08900 -0.35840 0.23296 -0.08385 0.84696 -0.13194 0.23062 -0.27926 0.21306 -0.43469 0.04416 0.02881 0.22655 -0.04102 0.90170 1.15694 -0.60862 0.23898 -0.49009 -0.05822 -0.31068 1.32140 1.68386 1.31958 -0.07662 0.14174 0.19841 0.09145 0.12875 -0.26488 -0.25243 -1.69227 -1.20404 -0.29770 0.19632 -0.14295 -0.04659 -0.03775 0.00080 -0.00191 -0.03623 0.00843 0.00198 0.00703 0.00029 0.01408 0.01529 -0.00522 0.00961 -0.00366 0.02314 0.00775 -0.01704 -0.00212 0.00495 0.00107 0.00769 -0.00617 -0.05326 0.06475 -0.00012 -0.00005 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 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 1.9855 -0.8506 -1.1036 2.4257 -138.3435 -142.4122 -137.9170 -0.8354 -3.3638 1.0879 1.2141 -2.8547 1.6406 -0.8354 -3.3638 1.0879 191.2543 35.9347 -10.7898 10.1262 16.0357 -6.9873 -12.7971 13.7985 -4.5187 10.2107 -31181.1528 -1047.0536 -588.4427 357.8297 -226.1133 524.1898 -50.9946 -127.7413 -53.6396 -5301.2460 -4918.7046 -274.3663 -72.3221 -51.0220 164.6346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:22,16,11,21,13,7,20,9,19,18,17,15,14,12,10,4,5,6,8,3,1,2/E:(17,18)(21,22)/CRV:1.3,4.3/rA:60OOCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s1s2;s4;s8;s7;s10;s9;s12;s14;s13;s15;s17;s18;s19;s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s16;s16;s16;s18;s18;s19;s19;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1808402 0.0462375 0.0458272 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= 264 264 264 264 265 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 21736 NPrTT= 106606 LenC2= 14826 LenP2D= 44917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.20D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 262 262 262 262 263 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -933.464166250963 -933.652191469533 -0.188025218570 -934.036153474868 -0.383962005335 -934.037510826113 -0.001357351245 -934.043246590899 -0.005735764787 -934.043401780416 -0.000155189517 -934.043407937631 -0.000006157215 -934.043844890914 -0.000436953283 -934.043849211323 -0.000004320409 -934.043847544237 0.000001667087 -934.043849854984 -0.000002310748 -934.043849891816 -0.000000036831 -934.043849892218 -0.000000000402 -934.043849892333 -0.000000000115 -934.043849892351 -0.000000000018 -934.043849892 15 9.298421445384e+02 -5.663041506150e+03 2.053530158292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285070 IEndB= 285070 NGot= 939524096 MDV= 939343579 LenX= 939343579 LenY= 939255522 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. 7.81160545e-01 -3.34670968e-01 -4.34187723e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 1 1 1 1 -0.013488360 0.020123801 -0.003110482 -0.012057562 -0.013012771 0.015378312 0.002692504 -0.003228590 -0.007392199 -0.001479988 0.003306895 0.001109210 0.004904766 0.005363445 0.002465429 0.005634065 -0.001518389 0.004587588 -0.009747888 -0.000799287 0.006309929 0.000213433 0.010771907 0.019040421 0.001654056 0.001805758 -0.001717585 -0.005081525 -0.000485108 -0.000590345 0.001326532 0.003341673 0.002055825 -0.001226408 0.002220135 0.003800850 0.000120924 -0.000185009 0.000219063 0.000621518 -0.003321829 -0.005817854 -0.000238405 0.003308307 0.005706128 0.005720735 -0.001881206 -0.001259555 -0.000099191 -0.003011629 -0.005501379 -0.000374088 0.003015036 0.005374816 0.000602117 -0.001698647 -0.003734435 0.000842027 -0.002359751 -0.002328220 0.014816665 -0.007576695 0.000368121 -0.021996102 0.009280033 -0.003016172 0.000834770 -0.000100562 -0.000175005 -0.001080275 -0.001772727 -0.001114505 0.004827989 -0.004669809 -0.006314602 0.005805697 -0.004385297 -0.004194751 0.005924279 -0.000118920 -0.003973193 0.004027796 -0.003448410 -0.007637955 0.000434329 -0.000933478 0.000021953 0.005036451 -0.000881081 -0.001200535 -0.003171040 -0.003736553 -0.006427487 0.000232949 -0.001894786 -0.000946919 0.001640645 0.000321547 -0.000618970 0.000823585 -0.004023623 -0.004381051 0.000708137 -0.001757940 -0.005652757 0.006448963 -0.000479629 -0.001514028 0.000204572 0.002640214 0.005022035 -0.001501655 0.004266371 -0.002659432 -0.000520719 0.001250645 -0.000505341 -0.000484765 -0.001099251 0.000830299 -0.001324116 -0.000611686 -0.000680744 -0.000475626 0.001463107 0.000408216 0.000149092 0.001571857 -0.001061858 0.000227183 -0.001745041 0.000831130 0.000012777 0.001730795 -0.000967487 0.000091730 -0.001731638 0.000980428 -0.000010514 0.001585951 -0.001019645 0.000072125 -0.001773995 0.000949054 -0.003569428 -0.005721039 0.000959382 0.000748550 0.003573969 0.005607274 0.006166293 -0.001619120 -0.002563870 -0.000074926 -0.001901771 0.000925029 -0.000109933 0.001698494 -0.000901770 0.000046113 -0.001733706 0.001090229 -0.000021538 0.000753793 -0.001009945 0.002862580 -0.000944142 0.001743245 -0.001527749 0.000833086 0.001271422 -0.002770221 -0.000390427 0.006293301 -0.008790547 0.002044615 0.009707922 0.004746618 0.000282109 -0.013066531 0.021996102 0.004898636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -934.060726599868 -934.060753837170 -0.000027237303 -934.060824850167 -0.000071012997 -934.060829097527 -0.000004247360 -934.060827145154 0.000001952373 -934.060830336655 -0.000003191501 -934.060830392264 -0.000000055609 -934.060830392396 -0.000000000132 -934.060830392494 -0.000000000097 -934.060830392529 -0.000000000036 -934.060830393 10 9.289598326270e+02 -5.630305132631e+03 2.037656205222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285070 IEndB= 285070 NGot= 939524096 MDV= 939343579 LenX= 939343579 LenY= 939255522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760790 -18.760380 -9.985139 -9.939075 -9.938908 -9.912416 -9.899264 -9.896432 -9.893001 -9.892392 -9.891261 -9.886860 -9.885682 -9.884807 -9.884412 -9.883850 -9.883081 -9.882853 -9.882700 -9.882326 -9.882185 -9.879342 -0.964187 -0.900351 -0.756282 -0.730372 -0.720069 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1.124305 1.131886 1.133791 1.144824 1.149627 1.155221 1.160679 1.169662 1.171949 1.178017 1.182335 1.188402 1.196234 1.202893 1.217984 1.225967 1.236461 1.249937 1.267871 1.281559 1.321065 1.329005 1.340383 1.360134 1.385386 1.400924 1.458613 1.492273 1.526602 1.560034 1.770112 1.836850 22.421124 22.457115 22.496157 22.535069 22.547691 22.574577 22.602744 22.608596 22.613619 22.625161 22.641357 22.661981 22.667975 22.681557 22.683365 22.689642 22.696356 22.697828 22.701182 22.708023 41.554917 41.576444 29.116935 29.116837 15.960466 15.957496 15.957610 15.958725 15.957197 15.957281 15.958889 15.957822 15.957576 15.958308 15.955837 15.957038 15.958132 15.957694 15.958114 15.958154 15.957641 15.958409 15.957625 15.957354 2.313228 2.689249 1.374026 1.338021 1.379346 1.373756 1.433495 1.459162 1.391514 1.465662 1.506475 1.588661 1.555261 1.512840 1.346853 1.556092 1.386511 1.319893 1.163761 1.261641 1.240449 1.297376 1.498986 1.042093 1.175750 0.907409 0.968369 0.975212 1.091713 0.997570 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1.598473 1.347994 1.663704 1.636586 1.868108 1.710885 1.846023 1.743801 1.779061 1.887907 2.063881 1.944592 1.912662 2.006698 2.151314 1.877186 1.970250 2.035179 2.009357 2.061561 2.108815 2.294981 1.716195 2.302262 2.050711 2.513600 2.300646 2.603040 1.979490 1.958099 1.897645 2.030281 2.181483 1.481876 1.774330 1.711764 2.045858 2.162344 2.531943 1.829336 1.879694 1.801079 1.934642 2.116345 2.061778 2.155903 2.334061 3.059588 2.933159 2.708685 3.041091 3.009377 2.964652 2.815647 2.923718 3.049392 2.967112 3.018222 3.039373 3.012796 3.039056 3.046112 2.688320 2.845889 2.967648 2.948782 2.907805 2.792667 2.916660 2.993282 2.823874 2.811830 2.640285 2.579885 2.685563 2.664424 2.654140 2.695402 2.722385 2.585628 2.638911 2.692270 2.635545 2.693437 2.683167 2.637097 2.741006 2.670699 2.625402 2.609648 2.647308 2.606725 2.667200 2.725356 2.710682 2.758875 2.842927 3.001820 2.734784 2.849810 2.846549 2.852628 2.827225 2.794233 2.817718 2.828300 2.932265 3.060420 2.874825 5.251658 5.194865 57.399531 57.409096 57.412325 57.411158 57.412121 57.414348 57.402037 57.407424 57.406954 57.401370 57.404162 57.391105 57.393085 57.381677 57.379246 57.381898 57.371681 57.391702 57.380889 57.382050 105.842129 105.845894 9.289598326270D+02 PT8552S Sat Jan 6 06:52:07 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13234 0.85935 0.94343 0.89601 1.02619 1.10567 1.30853 0.23164 0.29513 0.43484 1.13234 0.85935 0.94364 0.89757 1.01578 1.25322 1.17024 0.22248 0.38780 0.35715 1.17433 0.81396 0.72530 0.48083 0.86313 0.86029 0.86725 -0.01918 -0.08798 -0.09320 1.17427 0.81413 0.71791 0.68065 0.87471 0.90589 0.88718 0.09987 0.18865 0.17176 1.17438 0.81399 0.74106 0.64189 0.73687 0.95933 0.90455 0.07541 0.24420 0.15580 1.17438 0.81401 0.74251 0.64078 0.73840 0.90998 0.95201 0.07702 0.13056 0.26654 1.17426 0.81419 0.72084 0.64078 0.92280 0.87626 0.87102 0.16754 0.08568 0.13527 1.17456 0.81394 0.76865 0.50504 0.85667 0.75306 0.88247 0.01920 0.06231 0.14600 1.17427 0.81421 0.72312 0.61731 0.87387 0.90245 0.89046 0.06830 0.16538 0.15274 1.17425 0.81412 0.72578 0.64296 0.85736 0.92968 0.89423 0.04943 0.19811 0.15925 1.17420 0.81433 0.72370 0.68944 0.91037 0.89095 0.92438 0.20963 0.16512 0.24374 1.17428 0.81421 0.72430 0.61243 0.86755 0.90770 0.88960 0.06597 0.19929 0.16425 1.17428 0.81426 0.72395 0.60642 0.86964 0.90270 0.88889 0.07778 0.15145 0.14440 1.17429 0.81420 0.72398 0.61349 0.86670 0.90725 0.88856 0.04441 0.18966 0.15500 1.17429 0.81420 0.72377 0.61255 0.86736 0.90605 0.88808 0.05092 0.19819 0.16102 1.17422 0.81433 0.72610 0.67479 0.90677 0.90686 0.90609 0.19984 0.20317 0.20047 1.17429 0.81420 0.72395 0.61218 0.86694 0.90668 0.88804 0.04969 0.20081 0.15764 1.17429 0.81420 0.72408 0.61203 0.86688 0.90628 0.88872 0.04788 0.18790 0.16111 1.17429 0.81422 0.72510 0.61059 0.86204 0.91030 0.88803 0.04317 0.20954 0.15314 1.17426 0.81420 0.72693 0.63583 0.87253 0.91114 0.89557 0.07576 0.20227 0.15191 1.17448 0.81410 0.76325 0.42717 0.89939 0.76221 0.92263 0.00459 0.19651 0.06402 1.17440 0.81425 0.75397 0.57294 0.92126 0.78805 0.93161 0.17655 0.26909 0.21897 0.51444 0.27766 0.51484 0.28351 0.51879 0.28569 0.51674 0.25486 0.51713 0.24786 0.51921 0.28421 0.51611 0.28570 0.50728 0.24685 0.52269 0.26713 0.51713 0.27310 0.51520 0.27472 0.50700 0.26630 0.50704 0.26621 0.51710 0.26252 0.51402 0.26308 0.51646 0.26170 0.51492 0.28451 0.51494 0.28466 0.51490 0.28953 0.51480 0.28790 0.51489 0.28787 0.51491 0.28828 0.51536 0.28588 0.51539 0.28612 0.51522 0.28418 0.51530 0.28611 0.51504 0.27087 0.51490 0.27042 0.51549 0.26436 0.51508 0.28986 0.51531 0.28523 0.51550 0.28698 0.51404 0.27351 0.51001 0.28516 0.51270 0.27874 0.51950 0.26181 0.52116 0.26164 0.52106 0.25582 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 H H H H -0.233131 -0.239558 0.415271 -0.515036 -0.447483 -0.446202 -0.408646 0.018106 -0.382116 -0.445169 -0.745862 -0.419574 -0.353780 -0.377530 -0.396425 -0.712658 -0.394432 -0.383375 -0.390415 -0.460406 -0.028348 -0.621089 0.207895 0.201654 0.195522 0.228400 0.235009 0.196581 0.198189 0.245869 0.210178 0.209777 0.210079 0.226696 0.226757 0.220378 0.222891 0.221842 0.200562 0.200404 0.195567 0.197297 0.197240 0.196809 0.198764 0.198487 0.200605 0.198589 0.214091 0.214681 0.220152 0.195059 0.199458 0.197520 0.212444 0.204830 0.208564 0.218690 0.217205 0.223124 0.00000 -9.91242 -9.89926 -9.89643 -9.89300 -9.89239 -9.89126 -9.88686 -9.88568 -9.88481 -9.88441 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0.20742 0.21244 0.21732 0.21834 0.22346 0.22515 0.23274 0.23560 0.23863 0.24266 0.24721 0.25032 0.25356 0.25916 0.26527 0.26732 0.27087 0.27422 0.27952 0.28249 0.29725 0.29914 0.30534 0.30935 0.31048 0.31219 0.31626 0.31792 0.32343 0.32621 0.33391 0.33810 0.34179 0.34578 0.34870 0.36029 0.36532 0.37468 0.37967 0.38436 0.38784 0.38940 0.39125 0.39829 0.41074 0.42093 0.42240 0.42794 0.43260 0.43953 0.44992 0.45660 0.46415 0.47780 0.48432 0.48738 0.48875 0.49601 0.50467 0.51485 0.51711 0.52571 0.52758 0.53780 0.54444 0.55453 0.55969 0.56699 0.57344 0.59500 0.60264 0.62625 0.63385 0.65563 0.65860 0.71117 0.72648 0.79135 0.81057 0.83659 0.84522 0.85391 0.86168 0.87361 0.87871 0.90760 0.91541 0.93432 0.94087 0.94730 0.95304 0.96773 0.97212 0.97663 0.98097 0.98786 0.99458 1.00501 1.00819 1.01890 1.02239 1.02440 1.04072 1.05012 1.05541 1.06614 1.07470 1.08048 1.09662 1.10178 1.11604 1.12431 1.13189 1.13379 1.14482 1.14963 1.15522 1.16068 1.16966 1.17195 1.17802 1.18234 1.18840 1.19623 1.20289 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0.51470 0.27812 0.50978 0.26500 0.51034 0.27760 0.51306 0.27065 0.51053 0.26974 0.51255 0.26517 0.51215 0.25998 0.51389 0.30495 0.51404 0.29224 0.51396 0.29132 0.51384 0.28653 0.51392 0.29703 0.51381 0.28811 0.51388 0.29471 0.51378 0.28908 0.51377 0.29482 0.51087 0.27861 0.51078 0.27814 0.51128 0.27118 0.51358 0.29732 0.51393 0.28920 0.51387 0.29242 0.51354 0.27365 0.50995 0.29236 0.51300 0.28171 0.51565 0.27287 0.51331 0.27342 0.51304 0.26986 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 H H H H -0.238805 -0.239759 0.384712 -0.483540 -0.427155 -0.430433 -0.397657 0.013786 -0.383592 -0.448814 -0.737776 -0.383521 -0.347203 -0.375717 -0.388767 -0.699106 -0.383168 -0.373936 -0.380913 -0.456932 -0.034262 -0.598965 0.204363 0.191554 0.186008 0.235134 0.237113 0.187224 0.194129 0.247641 0.181524 0.203423 0.207183 0.225212 0.212053 0.216297 0.219734 0.222276 0.227874 0.181168 0.193716 0.194722 0.199627 0.189057 0.198089 0.191409 0.197138 0.191412 0.210520 0.211076 0.217533 0.189104 0.196871 0.193709 0.212805 0.197690 0.205285 0.211484 0.213268 0.217098 0.00000 8.51575295e-01 -4.15107173e-01 -5.16441927e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1645 -1.0551 -1.3127 2.7425 -137.0153 -138.2197 -143.0764 0.4136 -5.5503 0.7980 2.4218 1.2174 -3.6393 0.4136 -5.5503 0.7980 207.7159 52.4539 -32.2928 -1.7615 -0.7150 8.9536 1.7684 23.7090 -14.1476 18.2191 -31575.1303 -1022.1461 -682.5682 772.0938 -698.4333 742.4198 29.0708 -251.5073 28.9096 -5144.8840 -5212.4590 -268.9979 -117.8193 -52.5427 259.5582 0 -934.0608304 4.988E-9 8.129E-6 1.8005633,0.9051404,-2.7057037,0.3074772,-4.1265006,0.593319 C01 [X(C20H38O2)] 0.8515753 -0.4151072 -0.5164419 @ 0.000004380 0.000006726 -0.000010931 0.000002208 -0.000006717 -0.000012879 0.000003922 -0.000010079 -0.000001186 -0.000001710 0.000002457 -0.000001902 -0.000030202 0.000019961 0.000016737 -0.000018590 0.000006272 0.000021721 -0.000010182 0.000003346 -0.000004075 0.000026020 -0.000007378 0.000004292 0.000004335 0.000003327 -0.000006338 -0.000034854 -0.000002737 -0.000031642 0.000013186 -0.000004770 0.000011774 0.000035982 -0.000007583 0.000010963 -0.000005941 0.000004479 -0.000000913 -0.000013414 -0.000000551 0.000007873 0.000007202 0.000000126 -0.000003821 0.000004607 -0.000007712 -0.000001836 0.000000701 0.000000845 0.000007446 -0.000001551 -0.000002297 -0.000009581 0.000000853 0.000007274 0.000011995 0.000002496 0.000005696 -0.000014239 0.000000508 -0.000017640 0.000014433 -0.000007389 0.000010839 0.000001378 -0.000005899 -0.000003250 0.000004176 -0.000003685 -0.000000268 0.000003186 0.000000321 -0.000002303 -0.000000192 -0.000002902 -0.000002671 -0.000004649 -0.000001874 -0.000006581 -0.000002246 0.000003509 -0.000003793 -0.000010292 0.000002184 -0.000001182 0.000002293 0.000004802 -0.000008869 0.000010179 -0.000002431 -0.000002330 -0.000008919 0.000001876 -0.000009222 -0.000004701 0.000003349 -0.000006229 -0.000000671 0.000003693 0.000000668 0.000005324 0.000008528 -0.000007917 0.000000971 0.000005617 -0.000000207 0.000005873 -0.000005682 -0.000003170 0.000005981 0.000008099 0.000007030 0.000006603 -0.000008517 0.000000644 -0.000004782 -0.000004006 0.000007059 -0.000003311 0.000000626 0.000000947 -0.000001152 0.000001702 0.000000884 0.000000009 0.000003342 0.000000747 0.000002225 0.000001332 -0.000003490 -0.000004277 0.000000135 0.000006031 0.000000401 -0.000002578 0.000002651 -0.000002246 0.000002321 -0.000000654 0.000002810 -0.000000927 -0.000002321 -0.000004995 -0.000001276 -0.000007158 -0.000004194 -0.000001451 -0.000001414 0.000003447 0.000001406 0.000000895 -0.000003036 -0.000002003 0.000004108 -0.000002533 0.000002094 0.000009489 0.000002597 0.000000860 -0.000001380 -0.000003276 0.000001023 -0.000000707 -0.000000932 0.000002041 0.000004402 0.000003153 -0.000001734 0.000009593 0.000000785 -0.000003355 0.000005151 -0.000004232 -0.000002880 0.000004668 0.000003105 0.000009775 0.000006270 -0.000001749 272.21279999999985 AuxInfo=1/0/N:22,16,11,21,13,7,20,9,19,18,17,15,14,12,10,4,5,6,8,3,1,2/E:(17,18)(21,22)/CRV:1.3,4.3/rA:60OOCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s1s2;s4;s8;s7;s10;s9;s12;s14;s13;s15;s17;s18;s19;s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s16;s16;s16;s18;s18;s19;s19;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000228922 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C20H38O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,16,11,21,13,7,20,9,19,18,17,15,14,12,10,4,5,6,8,3,1,2/E:(17,18)(21,22)/CRV:1.3,4.3/rA:60OOCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s1s2;s4;s8;s7;s10;s9;s12;s14;s13;s15;s17;s18;s19;s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s16;s16;s16;s18;s18;s19;s19;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32451.inp" -scrdir="/scratch/" chk=000228922-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 000228922 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000186 0.000046 0.071623 0.022351 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.165200e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1729.6282490974 296 680 296 87 87 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 60 60 60 1.00e+00 60 T C20H38O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,16,11,21,13,7,20,9,19,18,17,15,14,12,10,4,5,6,8,3,1,2/E:(17,18)(21,22)/CRV:1.3,4.3/rA:60OOCCCCCCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s3;s3;s1s2;s4;s8;s7;s10;s9;s12;s14;s13;s15;s17;s18;s19;s20;s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s16;s16;s16;s18;s18;s19;s19;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1808402 0.0462375 0.0458272 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= 21736 NPrTT= 106606 LenC2= 14826 LenP2D= 44917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.20D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 262 262 262 262 263 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -933.514400362795 -933.691379070326 -0.176978707531 -934.052267198762 -0.360888128436 -934.053689655313 -0.001422456551 -934.060455287671 -0.006765632357 -934.060655698420 -0.000200410749 -934.060662675691 -0.000006977271 -934.060784693279 -0.000122017588 -934.060789364130 -0.000004670851 -934.060787722898 0.000001641232 -934.060789890684 -0.000002167786 -934.060789935637 -0.000000044953 -934.060789936299 -0.000000000662 -934.060789936345 -0.000000000046 -934.060789936392 -0.000000000047 -934.060789936 15 9.289600503798e+02 -5.630305317730e+03 2.037656228317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285574 IEndB= 285574 NGot= 939524096 MDV= 939343075 LenX= 939343075 LenY= 939255018 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523196 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 2.22D+02 6.26D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 3.37D+01 2.28D+00. 180 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 7.64D-02 3.69D-02. 179 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 9.21D-06 3.41D-04. 77 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 3.19D-10 1.16D-06. 7 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.21D-14 9.00D-09. 1 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.02D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 807 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.537 11.704 191.075 -4.689 2.621 181.742 364.832 24.525 335.997 -6.287 8.933 314.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5709.400S Sat Jan 6 07:16:18 2018 -18.76079 -18.76038 -9.98514 -9.93908 -9.93891 -9.91241 -9.89928 -9.89642 -9.89300 -9.89239 -9.89127 -9.88686 -9.88568 -9.88482 -9.88441 -9.88382 -9.88308 -9.88285 -9.88270 -9.88232 -9.88218 -9.87933 -0.96418 -0.90035 -0.75628 -0.73037 -0.72007 -0.71019 -0.69673 -0.67278 -0.66119 -0.64557 -0.62562 -0.61058 -0.59493 -0.56693 -0.55923 -0.54244 -0.52416 -0.51646 -0.50901 -0.50767 -0.48815 -0.47926 -0.44308 -0.43440 -0.42837 -0.42403 -0.41519 -0.41032 -0.40699 -0.39488 -0.39187 -0.37812 -0.37613 -0.37249 -0.36867 -0.36305 -0.35297 -0.35015 -0.34866 -0.34372 -0.33811 -0.33512 -0.33050 -0.31665 -0.31398 -0.30794 -0.30593 -0.30107 -0.29600 -0.29419 -0.29232 -0.28841 -0.28487 -0.28196 -0.28040 -0.27488 -0.27213 -0.27155 -0.26862 -0.26152 -0.26062 -0.25394 -0.21623 -0.21347 -0.20315 -0.01639 0.05547 0.05929 0.07433 0.08382 0.08817 0.09262 0.09739 0.09926 0.10502 0.10718 0.10951 0.11542 0.11767 0.12242 0.12348 0.12749 0.13447 0.13793 0.13944 0.14035 0.14367 0.14613 0.15079 0.15448 0.15682 0.15815 0.16220 0.16637 0.17000 0.17162 0.17515 0.17797 0.18000 0.18254 0.18685 0.18759 0.18807 0.19109 0.19205 0.19752 0.19859 0.20091 0.20610 0.20742 0.21244 0.21732 0.21833 0.22346 0.22515 0.23274 0.23559 0.23863 0.24266 0.24721 0.25033 0.25356 0.25916 0.26527 0.26733 0.27086 0.27422 0.27952 0.28249 0.29725 0.29915 0.30534 0.30935 0.31049 0.31220 0.31625 0.31795 0.32342 0.32621 0.33391 0.33809 0.34179 0.34577 0.34870 0.36028 0.36532 0.37469 0.37966 0.38437 0.38784 0.38941 0.39127 0.39830 0.41075 0.42093 0.42239 0.42792 0.43259 0.43951 0.44991 0.45660 0.46413 0.47780 0.48431 0.48738 0.48875 0.49601 0.50466 0.51484 0.51712 0.52571 0.52758 0.53779 0.54442 0.55454 0.55972 0.56699 0.57343 0.59500 0.60264 0.62624 0.63384 0.65563 0.65860 0.71117 0.72647 0.79137 0.81058 0.83659 0.84522 0.85389 0.86168 0.87361 0.87871 0.90761 0.91541 0.93432 0.94087 0.94730 0.95304 0.96773 0.97212 0.97663 0.98098 0.98785 0.99461 1.00501 1.00819 1.01890 1.02240 1.02441 1.04072 1.05012 1.05541 1.06613 1.07469 1.08047 1.09662 1.10178 1.11605 1.12430 1.13189 1.13379 1.14482 1.14962 1.15522 1.16068 1.16966 1.17195 1.17801 1.18234 1.18840 1.19623 1.20289 1.21799 1.22597 1.23646 1.24993 1.26787 1.28156 1.32106 1.32900 1.34038 1.36014 1.38539 1.40092 1.45861 1.49228 1.52661 1.56003 1.77011 1.83684 22.42112 22.45712 22.49616 22.53507 22.54770 22.57458 22.60275 22.60860 22.61362 22.62516 22.64136 22.66199 22.66798 22.68156 22.68337 22.68965 22.69636 22.69783 22.70119 22.70803 41.55492 41.57645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 H H H H -0.238817 -0.239723 0.384839 -0.483455 -0.427255 -0.430428 -0.397567 0.013679 -0.383779 -0.448767 -0.737725 -0.383519 -0.347138 -0.375723 -0.388790 -0.699230 -0.383197 -0.373977 -0.380901 -0.456931 -0.034348 -0.598967 0.204289 0.191564 0.186031 0.235098 0.237144 0.187268 0.194111 0.247632 0.181528 0.203455 0.207229 0.225215 0.212053 0.216224 0.219719 0.222237 0.227884 0.181173 0.193717 0.194721 0.199627 0.189062 0.198105 0.191416 0.197141 0.191429 0.210552 0.211106 0.217557 0.189118 0.196897 0.193726 0.212804 0.197702 0.205294 0.211495 0.213276 0.217121 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 -0.238817 -0.239723 0.384839 -0.087602 -0.006125 -0.006016 0.044177 0.195206 0.026905 -0.011500 -0.079544 0.025537 0.041299 0.012966 0.000730 -0.060015 0.005374 0.012038 0.025629 -0.053935 0.177147 -0.168571 0.00000 -8.63116050e-01 -3.10286381e-01 5.68479768e-01 3.03537355e+02 1.17038153e+01 1.91074687e+02 -4.68861676e+00 2.62126331e+00 1.81742027e+02 -12.9497 -5.4764 -0.0022 0.0015 0.0017 6.5018 13.3482 18.7665 30.6514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2422 17.7532 30.6428 32.0907 47.4228 50.1913 56.5252 65.2196 70.9951 79.9319 94.5772 110.6468 111.1081 119.0662 128.4565 140.8948 146.0825 148.8146 174.5941 179.1583 219.6232 235.2998 237.4314 252.0497 265.4632 277.8666 289.0439 314.0157 343.3257 353.5876 373.7117 417.3491 440.6677 445.1143 459.6323 482.1798 500.9855 545.3019 550.8727 636.8988 663.6313 719.0448 725.2789 726.4727 728.3742 738.3866 760.7717 766.5734 786.5011 809.0449 861.2084 884.3379 890.7043 894.4539 916.7469 924.7636 927.0497 937.1191 940.2143 950.8310 972.9720 986.4170 991.8817 999.8034 1004.0035 1009.4559 1021.2057 1035.8972 1038.7193 1044.8104 1057.9886 1062.6294 1072.9253 1077.4732 1079.1028 1081.7429 1084.7021 1100.6997 1104.9303 1154.0085 1165.9598 1174.2555 1182.2265 1188.2947 1202.4086 1211.5013 1218.2301 1225.5152 1240.9837 1243.5682 1261.4019 1268.8305 1269.5851 1276.9643 1279.0509 1282.5478 1288.7177 1290.3247 1292.1842 1293.2593 1296.0429 1303.3559 1311.0241 1316.8279 1328.6261 1337.2607 1344.2120 1346.5369 1349.5774 1354.6799 1356.9791 1359.4134 1362.5773 1383.1120 1390.7152 1391.1098 1426.1988 1449.3770 1452.4986 1457.7878 1457.9862 1460.3307 1462.2219 1465.1311 1465.5956 1467.4063 1472.5745 1473.6666 1477.1205 1479.0427 1482.1470 1485.3374 1486.6477 1487.3419 1490.9230 1658.2444 2863.8176 2916.0264 2924.7757 2948.1972 2948.7402 2949.9894 2951.2045 2952.5806 2958.3943 2961.6928 2964.1188 2967.0623 2971.3637 2973.1647 2979.5373 2983.9774 2985.3286 2991.2736 2993.4652 2999.3967 3003.5033 3005.6700 3013.5208 3026.2511 3037.4417 3037.8064 3044.7310 3044.9851 3068.0682 3069.4470 3069.5046 3070.7431 3072.2239 3073.6020 3076.6878 3078.4689 3089.1614 3192.5418 4.2672 4.3762 2.9357 2.2683 2.9224 3.4266 1.9464 2.7110 1.8144 2.5193 2.8033 2.3969 2.2988 2.3643 2.4203 2.9852 2.0353 2.1771 2.6274 3.8648 1.8105 2.5073 1.2144 3.5368 2.3692 2.1033 2.3715 2.6498 2.9302 2.9884 2.1273 2.5483 2.4280 2.8254 2.8151 2.8159 4.1366 3.7721 3.7484 1.5366 3.3441 1.0618 1.1051 1.1201 2.6022 1.2469 1.3455 1.3271 1.2822 1.5234 1.4884 2.2750 2.0066 2.6848 1.6374 1.7252 1.7130 1.4635 1.3641 6.8613 3.1149 1.6459 2.4404 2.6189 1.1983 1.8788 1.7894 2.6886 3.4357 1.8499 2.8982 2.3768 2.0006 2.4620 2.0329 2.1336 2.4719 2.1981 2.2779 1.8606 2.2396 1.8900 2.3129 1.8704 1.3502 1.4331 1.3062 1.3645 1.2906 1.3738 1.2643 1.2025 1.3059 1.2565 1.0734 1.1037 1.2157 1.2409 1.1036 1.1063 1.1338 1.2897 1.2816 1.1911 1.3718 1.4546 1.3298 1.3795 1.5108 1.6348 1.6289 1.5059 1.3616 1.7517 1.2171 1.2171 1.1796 1.0777 1.0829 1.0891 1.0838 1.0707 1.0743 1.0800 1.0748 1.0733 1.0731 1.0976 1.0692 1.0426 1.1000 1.0628 1.0472 1.1002 1.0792 4.7226 1.0823 1.0684 1.0686 1.0604 1.0591 1.0590 1.0613 1.0601 1.0606 1.0585 1.0636 1.0612 1.0597 1.0374 1.0371 1.0955 1.0660 1.0971 1.0927 1.0619 1.0965 1.1006 1.0989 1.1012 1.1019 1.1037 1.1034 1.0958 1.1029 1.1002 1.0801 1.0975 1.0993 1.0960 1.0951 1.0969 1.0736 1.1144 0.0003 0.0008 0.0016 0.0014 0.0039 0.0051 0.0037 0.0068 0.0054 0.0095 0.0148 0.0173 0.0167 0.0197 0.0235 0.0349 0.0256 0.0284 0.0472 0.0731 0.0515 0.0818 0.0403 0.1324 0.0984 0.0957 0.1167 0.1539 0.2035 0.2201 0.1750 0.2615 0.2778 0.3298 0.3504 0.3857 0.6117 0.6609 0.6702 0.3672 0.8677 0.3234 0.3425 0.3483 0.8134 0.4005 0.4588 0.4595 0.4673 0.5875 0.6504 1.0482 0.9379 1.2656 0.8108 0.8692 0.8674 0.7572 0.7105 3.6548 1.7374 0.9436 1.4146 1.5424 0.7117 1.1280 1.0995 1.6999 2.1840 1.1898 1.9113 1.5813 1.3569 1.6840 1.3948 1.4710 1.7136 1.5691 1.6385 1.4599 1.7939 1.5354 1.9046 1.5561 1.1502 1.2393 1.1421 1.2074 1.1710 1.2517 1.1853 1.1406 1.2402 1.2071 1.0347 1.0696 1.1896 1.2173 1.0857 1.0901 1.1221 1.2909 1.2978 1.2170 1.4267 1.5326 1.4157 1.4737 1.6212 1.7676 1.7672 1.6396 1.4894 1.9743 1.3869 1.3878 1.4136 1.3339 1.3461 1.3637 1.3574 1.3453 1.3534 1.3659 1.3603 1.3617 1.3711 1.4044 1.3745 1.3437 1.4238 1.3815 1.3637 1.4339 1.4134 7.6511 5.2298 5.3527 5.3859 5.4306 5.4258 5.4301 5.4463 5.4448 5.4689 5.4707 5.5060 5.5043 5.5125 5.4028 5.4248 5.7474 5.5973 5.7836 5.7687 5.6284 5.8278 5.8583 5.8796 5.9418 5.9896 6.0012 6.0267 5.9860 6.1166 6.1070 5.9960 6.0971 6.1132 6.1004 6.1076 6.1248 6.0364 6.6924 0.0120 0.0713 0.0395 0.0669 0.1200 0.0664 0.0607 0.0168 0.0528 0.2053 0.2655 0.2184 0.1741 0.1666 0.2495 0.0581 0.0749 0.3082 0.8635 1.9542 1.3125 2.7144 0.7105 0.8210 0.8996 0.3855 2.3033 1.7950 0.7982 6.1192 1.8356 0.8260 1.3294 0.6536 1.1047 4.5490 2.8392 1.3220 3.2844 16.2471 5.6777 13.5532 1.9393 6.3512 5.1204 0.7176 8.0509 14.4875 8.6323 12.7641 21.3116 15.1369 2.8606 31.9035 3.7052 6.6240 12.3328 4.9238 70.9521 19.4623 28.4131 6.8081 0.3794 19.1473 27.6213 12.7771 40.1719 2.7998 15.1789 0.5239 3.4803 18.8013 16.8696 16.0274 10.8506 6.8157 42.2380 38.5021 15.0368 31.6502 1.2392 1.6018 4.7327 2.6943 16.8608 4.8305 1.7969 0.9086 2.7225 0.9036 1.0488 0.6297 1.0407 1.1930 0.3802 3.6206 2.5103 2.1372 0.6890 1.9999 0.4063 0.8804 3.7461 1.3023 2.4107 2.6994 3.6445 5.4395 2.3487 1.8388 2.7578 4.2335 8.1403 30.2473 16.9673 10.9561 3.4447 4.5454 4.2318 4.8520 3.6222 0.0946 1.0903 0.6754 0.4514 5.1825 17.4663 2.3530 13.3857 12.3233 2.0757 12.4743 8.1034 28.1707 5.4464 22.7322 70.4761 20.2009 92.0306 41.1281 0.9056 1.7984 9.1270 8.8774 13.9929 9.7149 19.7353 174.5551 51.3974 46.1684 32.3634 4.3277 23.5077 1.9897 26.6430 20.0205 11.4409 0.7972 2.6384 6.4184 4.0355 56.7118 170.1423 1.5836 54.1730 65.7011 64.0945 46.9337 53.6167 40.2893 50.1313 46.5841 7.7034 33.8350 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 1 1 1 1 -0.04 0.11 -0.02 0.03 0.05 0.01 -0.02 0.01 -0.01 -0.01 -0.03 0.00 -0.03 0.07 -0.02 0.03 0.01 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