Gaussian 09 GINC-KIMIK2078 CBGUSER 000298667 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.2032999999999 0 1 AuxInfo=1/0/N:17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/rA:59CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10367.inp" -scrdir="/scratch/" chk=000298667.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298667 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 1 1 1 2 2 2 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 20 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 18 47 48 19 49 50 51 52 53 54 55 56 57 58 59 1.5437 1.5444 1.5427 1.1199 1.5346 1.1072 1.1063 1.5338 1.1084 1.107 1.534 1.1074 1.1082 1.5346 1.1082 1.107 1.5349 1.1065 1.1084 1.5348 1.1069 1.1078 1.5345 1.107 1.107 1.5345 1.1069 1.107 1.5345 1.107 1.107 1.5352 1.1069 1.1069 1.5352 1.1069 1.1069 1.5352 1.1069 1.1069 1.5272 1.1076 1.1076 1.5272 1.1076 1.1076 1.5272 1.1076 1.1076 1.0959 1.0956 1.0959 1.0959 1.0956 1.0959 1.0959 1.0956 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 21 1 1 1 6 6 23 1 1 1 7 7 25 2 2 2 8 8 27 3 3 3 9 9 29 4 4 4 10 10 31 5 5 5 11 11 33 6 6 6 12 12 35 7 7 7 13 13 37 8 8 8 14 14 39 9 9 9 15 15 41 10 10 10 16 16 43 11 11 11 17 17 45 12 12 12 18 18 47 13 13 13 19 19 49 14 14 14 51 51 52 15 15 15 54 54 55 16 16 16 57 57 58 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 3 4 20 4 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 18 47 48 47 48 48 19 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59 110.9912 110.7675 107.9152 112.0249 106.8482 108.0849 112.2051 109.467 109.9436 109.4595 109.9739 105.5748 114.1438 108.669 109.0886 109.4038 109.5684 105.6157 112.3925 109.767 109.3217 109.9378 109.5601 105.6366 111.4712 109.8304 109.8858 109.8927 109.8859 105.7147 111.4436 110.0247 109.6479 109.8215 109.9353 105.8139 111.4373 109.9393 109.7898 109.858 109.8185 105.8457 111.4387 109.8628 109.8636 109.875 109.8754 105.7697 111.4149 109.8835 109.8777 109.8772 109.8462 105.7878 111.4414 109.8783 109.8344 109.8786 109.8731 105.7798 111.5023 109.9544 109.9576 109.7822 109.7849 105.6963 111.5092 109.9361 109.9595 109.7821 109.7827 105.7082 111.5029 109.957 109.9444 109.7838 109.7803 105.7098 111.7245 109.8505 109.8533 109.7075 109.7082 105.8264 111.7277 109.8461 109.8516 109.7063 109.7096 105.829 111.728 109.851 109.8462 109.7095 109.7076 105.828 111.6023 111.1916 111.6007 107.429 107.3611 107.4279 111.6007 111.1919 111.5958 107.432 107.3639 107.4288 111.5967 111.1907 111.6003 107.4288 107.3648 107.4319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 20 20 20 2 2 2 4 4 4 20 20 20 2 2 2 3 3 3 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 9 9 9 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 11 11 11 45 45 45 46 46 46 12 12 12 47 47 47 48 48 48 13 13 13 49 49 49 50 50 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 18 47 48 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 57 58 59 57 58 59 57 58 59 -161.3182 -39.5874 75.9566 73.5768 -164.6924 -49.1484 -44.5554 77.1754 -167.2806 -60.7103 176.8955 62.2128 63.6845 -58.7098 -173.3924 -178.1261 59.4796 -55.203 -164.9727 72.3457 -43.0907 70.5082 -52.1734 -167.6098 -46.9438 -169.6254 74.9382 -178.5967 -56.5558 59.3327 59.6681 -178.2909 -62.4025 -55.8887 66.1523 -177.9593 -175.6889 62.2447 -53.7381 -53.6974 -175.7637 68.2535 61.6492 -60.4171 -176.3999 179.0476 56.9983 -59.056 -58.3672 179.5835 63.5292 57.3012 -64.7481 179.1976 -179.8169 -57.7978 58.163 58.1781 -179.8028 -63.842 -57.7464 64.2727 -179.7665 -179.5478 -57.5277 58.4752 -57.3642 64.6559 -179.3412 58.6676 -179.3122 -63.3093 179.9629 -58.0011 57.964 -57.9408 64.0952 -179.9396 58.0832 -179.8808 -63.9157 -179.9675 58.0251 -57.9543 58.0205 -63.987 -179.9664 -57.9542 -179.9616 64.0589 -179.9694 -57.9701 58.0143 58.0068 -179.9939 -64.0095 -57.9742 64.0251 -179.9905 179.9852 57.9734 -58.0162 57.9493 -64.0625 179.9479 -58.0384 179.9499 63.9603 179.9952 -58.0145 58.002 -57.898 64.0924 -179.8912 57.8824 179.8728 -64.1108 -179.9954 58.0167 -57.9994 57.9164 -64.0716 179.9124 -57.8771 -179.8651 64.1189 179.989 -58.0154 57.9991 -57.8993 64.0963 -179.8892 57.8957 179.8913 -64.0942 -60.063 -179.9994 60.0667 177.8644 57.928 -62.006 62.0136 -57.9228 -177.8568 60.0681 -179.9926 -60.0607 -177.8636 -57.9243 62.0077 -62.0095 57.9298 177.8617 -60.0662 -179.9979 60.064 177.8568 57.9251 -62.0129 62.0034 -57.9283 -177.8664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 344 354 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 59 59 59 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= 18915 NPrTT= 91470 LenC2= 14855 LenP2D= 43717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.24D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 344 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00193 0.00221 0.00276 0.00293 0.00298 0.00301 0.00302 0.00306 0.00309 0.00310 0.00318 0.00331 0.00390 0.00396 0.00405 0.00407 0.00422 0.03219 0.03331 0.03380 0.03397 0.03404 0.03409 0.03411 0.03421 0.03432 0.03449 0.03474 0.03476 0.03484 0.03485 0.03552 0.03646 0.04624 0.04717 0.04736 0.04746 0.04764 0.04767 0.04768 0.04770 0.04775 0.04780 0.04795 0.04803 0.04809 0.04813 0.04842 0.05111 0.05218 0.05476 0.05477 0.05481 0.05552 0.05559 0.05561 0.08318 0.08323 0.08386 0.08402 0.08404 0.08407 0.08422 0.08436 0.08442 0.08446 0.08456 0.08470 0.08623 0.08780 0.08859 0.11817 0.12122 0.12216 0.12250 0.12256 0.12261 0.12264 0.12279 0.12289 0.12292 0.12304 0.12313 0.12404 0.12549 0.12581 0.15478 0.15996 0.15997 0.15999 0.16000 0.16001 0.16001 0.16003 0.16090 0.17779 0.18288 0.19513 0.21257 0.21370 0.21887 0.21897 0.21902 0.21904 0.21904 0.21910 0.21916 0.21933 0.21948 0.22688 0.22993 0.25890 0.28039 0.28214 0.28705 0.28860 0.28924 0.28946 0.28953 0.28980 0.29003 0.29006 0.29014 0.29034 0.29145 0.29442 0.29596 0.29680 0.29716 0.30280 0.31643 0.32708 0.32769 0.32789 0.32794 0.32851 0.32854 0.32857 0.32858 0.32860 0.32861 0.32886 0.32892 0.32904 0.32915 0.32917 0.32919 0.32921 0.32926 0.32927 0.32929 0.32929 0.32932 0.32933 0.32935 0.32943 0.32956 0.32985 0.33072 0.33292 0.33474 0.34135 0.34138 0.34139 0.34140 0.34142 0.34169 0.34171 0.34178 0.35679 RFO step: Lambda=-2.04251408D-09. 1 2 0.00046864 0.00000011 0.00000007 0.00000000 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 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 2.94141 2.94335 2.93555 2.10490 2.92314 2.09875 2.09748 2.92364 2.09588 2.09889 2.92247 2.09716 2.09578 2.92092 2.09584 2.09856 2.92134 2.09521 2.09580 2.92075 2.09910 2.09554 2.92045 2.09839 2.09852 2.92047 2.09854 2.09898 2.92058 2.09842 2.09854 2.92117 2.09820 2.09838 2.92135 2.09844 2.09832 2.92134 2.09838 2.09816 2.91808 2.09637 2.09645 2.91795 2.09655 2.09614 2.91797 2.09624 2.09633 2.09098 2.08952 2.09099 2.09099 2.08955 2.09130 2.09108 2.08947 2.09114 1.94381 1.94379 1.86878 1.97397 1.85722 1.86935 1.99899 1.90073 1.91210 1.89330 1.89952 1.85361 2.02087 1.90973 1.88633 1.89614 1.89407 1.84912 2.00709 1.91003 1.89640 1.90770 1.88720 1.84871 1.97349 1.91979 1.90517 1.89849 1.90832 1.85482 1.96506 1.91749 1.91923 1.90333 1.89895 1.85649 1.96787 1.90714 1.92140 1.90526 1.90352 1.85519 1.97921 1.90876 1.90475 1.90808 1.90569 1.85311 1.97990 1.90603 1.90610 1.90844 1.90650 1.85255 1.98174 1.90391 1.90739 1.90628 1.90736 1.85273 1.97894 1.90895 1.90684 1.90642 1.90509 1.85341 1.97853 1.90768 1.90900 1.90545 1.90584 1.85315 1.97679 1.90782 1.90958 1.90556 1.90647 1.85356 1.97276 1.90573 1.90436 1.91189 1.91140 1.85391 1.97262 1.90423 1.90478 1.91201 1.91257 1.85383 1.97267 1.90389 1.90485 1.91218 1.91233 1.85414 1.93657 1.94712 1.93703 1.88134 1.87776 1.88122 1.93738 1.94765 1.93624 1.88108 1.87737 1.88130 1.93680 1.94767 1.93664 1.88137 1.87726 1.88128 -2.80091 -0.67791 1.34255 1.26102 -2.89917 -0.87871 -0.77722 1.34578 -2.91694 -1.13054 3.00341 0.99748 1.07422 -1.07502 -3.08094 3.12187 0.97263 -1.03329 -3.02664 1.10183 -0.90925 1.05178 -1.10295 -3.11403 -0.98875 3.13972 1.12864 -3.12789 -1.00169 1.02703 1.02823 -3.12875 -1.10002 -0.98137 1.14483 -3.10963 3.08256 0.95759 -1.08001 -1.04426 3.11395 1.07634 0.95866 -1.16630 3.07927 3.00733 0.88535 -1.14589 -1.11990 3.04131 1.01006 0.88495 -1.23703 3.01491 3.13365 -1.01507 1.00519 0.99553 3.12999 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0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00009 -0.00010 -0.00012 -0.00009 -0.00009 -0.00011 -0.00012 -0.00012 -0.00015 0.00018 0.00018 0.00015 0.00019 0.00019 0.00016 0.00021 0.00021 0.00019 0.00011 0.00008 0.00007 0.00014 0.00011 0.00009 0.00012 0.00010 0.00008 -0.00017 -0.00022 -0.00020 -0.00016 -0.00020 -0.00019 -0.00016 -0.00020 -0.00019 0.00022 0.00025 0.00022 0.00022 0.00025 0.00022 0.00022 0.00025 0.00022 -0.00010 -0.00007 -0.00008 -0.00006 -0.00003 -0.00005 -0.00009 -0.00006 -0.00007 -0.00008 -0.00007 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00003 -0.00002 0.00030 0.00030 0.00029 0.00029 0.00029 0.00027 0.00031 0.00031 0.00030 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00022 0.00021 0.00021 0.00021 0.00019 0.00020 0.00020 0.00019 0.00019 -0.00007 -0.00006 -0.00004 -0.00008 -0.00007 -0.00004 -0.00006 -0.00005 -0.00002 -0.00011 -0.00010 -0.00011 -0.00010 -0.00009 -0.00010 -0.00011 -0.00009 -0.00010 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 2.94138 2.94334 2.93554 2.10491 2.92312 2.09876 2.09748 2.92365 2.09588 2.09888 2.92248 2.09716 2.09577 2.92092 2.09584 2.09856 2.92133 2.09521 2.09579 2.92075 2.09910 2.09554 2.92045 2.09839 2.09852 2.92046 2.09855 2.09898 2.92057 2.09842 2.09853 2.92117 2.09820 2.09838 2.92135 2.09843 2.09832 2.92134 2.09838 2.09816 2.91808 2.09637 2.09645 2.91795 2.09655 2.09614 2.91798 2.09624 2.09632 2.09098 2.08951 2.09099 2.09099 2.08955 2.09129 2.09108 2.08946 2.09113 1.94378 1.94382 1.86877 1.97397 1.85722 1.86937 1.99902 1.90070 1.91209 1.89330 1.89953 1.85361 2.02087 1.90972 1.88634 1.89614 1.89403 1.84914 2.00709 1.91006 1.89642 1.90770 1.88716 1.84870 1.97348 1.91980 1.90518 1.89845 1.90833 1.85481 1.96500 1.91751 1.91924 1.90332 1.89897 1.85650 1.96784 1.90712 1.92143 1.90526 1.90354 1.85520 1.97918 1.90878 1.90475 1.90809 1.90569 1.85311 1.97995 1.90601 1.90609 1.90843 1.90649 1.85255 1.98174 1.90390 1.90739 1.90627 1.90737 1.85273 1.97894 1.90895 1.90683 1.90643 1.90508 1.85341 1.97848 1.90771 1.90902 1.90547 1.90583 1.85315 1.97677 1.90783 1.90959 1.90555 1.90647 1.85357 1.97275 1.90574 1.90435 1.91189 1.91140 1.85392 1.97261 1.90424 1.90476 1.91201 1.91258 1.85384 1.97266 1.90389 1.90485 1.91218 1.91233 1.85415 1.93656 1.94711 1.93703 1.88134 1.87776 1.88123 1.93737 1.94765 1.93623 1.88108 1.87737 1.88130 1.93680 1.94765 1.93664 1.88138 1.87726 1.88128 -2.80100 -0.67800 1.34244 1.26093 -2.89926 -0.87882 -0.77734 1.34566 -2.91709 -1.13037 3.00358 0.99763 1.07441 -1.07483 -3.08078 3.12209 0.97285 -1.03310 -3.02652 1.10191 -0.90919 1.05191 -1.10284 -3.11394 -0.98862 3.13981 1.12871 -3.12806 -1.00191 1.02683 1.02808 -3.12895 -1.10021 -0.98153 1.14463 -3.10981 3.08278 0.95784 -1.07980 -1.04405 3.11420 1.07656 0.95889 -1.16605 3.07949 3.00723 0.88528 -1.14598 -1.11996 3.04127 1.01002 0.88486 -1.23709 3.01484 3.13357 -1.01514 1.00513 0.99547 3.12994 -1.13297 -1.02309 1.11138 3.13165 3.10879 -1.04099 0.97782 -1.04143 1.09197 3.11079 0.97670 3.11010 -1.15427 3.13862 -1.01426 1.00433 -1.02156 1.10875 3.12734 0.99858 3.12890 -1.13571 -3.12561 1.02529 -0.99661 1.02272 -1.10957 -3.13146 -0.99769 -3.12998 1.13132 3.13490 -1.01845 1.00365 1.00284 3.13267 -1.12841 -1.01754 1.11229 3.13440 3.12243 0.99357 -1.02943 0.99344 -1.13543 3.12477 -1.02645 3.12787 1.10488 3.13492 -1.01553 1.00380 -1.01458 1.11815 3.13749 1.00493 3.13767 -1.12618 3.13300 1.00129 -1.01735 1.00192 -1.12979 3.13476 -1.01716 3.13431 1.11567 -3.13845 -1.00673 1.01214 -1.00831 1.12340 -3.14091 1.01167 -3.13980 -1.12093 -1.04419 3.14091 1.04266 3.10971 1.01162 -1.08663 1.08297 -1.01511 -3.11337 1.05057 -3.13395 -1.03578 -3.10525 -1.00659 1.09157 -1.07787 1.02079 3.11895 -1.04095 -3.13960 1.04517 3.11516 1.01652 -1.08190 1.08745 -1.01119 -3.10961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.002236 0.000469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.672103e-09 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 1 1 1 1 2 2 2 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 20 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 15 41 42 16 43 44 17 45 46 18 47 48 19 49 50 51 52 53 54 55 56 57 58 59 1.5565 1.5576 1.5534 1.1139 1.5469 1.1106 1.1099 1.5471 1.1091 1.1107 1.5465 1.1098 1.109 1.5457 1.1091 1.1105 1.5459 1.1087 1.109 1.5456 1.1108 1.1089 1.5454 1.1104 1.1105 1.5454 1.1105 1.1107 1.5455 1.1104 1.1105 1.5458 1.1103 1.1104 1.5459 1.1104 1.1104 1.5459 1.1104 1.1103 1.5442 1.1093 1.1094 1.5441 1.1094 1.1092 1.5441 1.1093 1.1093 1.1065 1.1057 1.1065 1.1065 1.1057 1.1067 1.1066 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 21 1 1 1 6 6 23 1 1 1 7 7 25 2 2 2 8 8 27 3 3 3 9 9 29 4 4 4 10 10 31 5 5 5 11 11 33 6 6 6 12 12 35 7 7 7 13 13 37 8 8 8 14 14 39 9 9 9 15 15 41 10 10 10 16 16 43 11 11 11 17 17 45 12 12 12 18 18 47 13 13 13 19 19 49 14 14 14 51 51 52 15 15 15 54 54 55 16 16 16 57 57 58 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 3 4 20 4 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 43 44 43 44 44 17 45 46 45 46 46 18 47 48 47 48 48 19 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59 111.3723 111.3708 107.0734 113.1002 106.411 107.106 114.5339 108.9036 109.5555 108.478 108.8345 106.204 115.7871 109.4193 108.0785 108.6406 108.522 105.9469 114.9975 109.4366 108.6559 109.3031 108.1288 105.9231 113.0726 109.9956 109.1579 108.7753 109.3386 106.2731 112.5896 109.8639 109.9635 109.0527 108.802 106.3688 112.7506 109.2709 110.0881 109.1632 109.0638 106.2946 113.4003 109.364 109.1343 109.3247 109.1882 106.1753 113.44 109.2075 109.2113 109.3456 109.2344 106.1435 113.5453 109.0858 109.2857 109.2217 109.2838 106.1537 113.3848 109.3746 109.2537 109.2296 109.1534 106.1929 113.3612 109.3021 109.3779 109.1742 109.1964 106.1777 113.2618 109.3101 109.4111 109.1804 109.2325 106.2014 113.0307 109.19 109.1116 109.543 109.5152 106.2214 113.0225 109.1043 109.1359 109.5501 109.5822 106.2168 113.0254 109.0849 109.1396 109.5596 109.5685 106.2347 110.9573 111.5619 110.9839 107.7926 107.5878 107.786 111.0034 111.5922 110.9382 107.7777 107.5655 107.7903 110.9703 111.5931 110.9615 107.7945 107.5591 107.7891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 20 20 20 2 2 2 4 4 4 20 20 20 2 2 2 3 3 3 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 9 9 9 41 41 41 42 42 42 10 10 10 43 43 43 44 44 44 11 11 11 45 45 45 46 46 46 12 12 12 47 47 47 48 48 48 13 13 13 49 49 49 50 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 16 16 16 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 11 11 11 11 11 11 11 11 11 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 14 39 40 14 39 40 14 39 40 15 41 42 15 41 42 15 41 42 16 43 44 16 43 44 16 43 44 17 45 46 17 45 46 17 45 46 18 47 48 18 47 48 18 47 48 19 49 50 19 49 50 19 49 50 51 52 53 51 52 53 51 52 53 54 55 56 54 55 56 54 55 56 57 58 59 57 58 59 57 58 -160.4801 -38.8412 76.9227 72.2511 -166.11 -50.3461 -44.5312 77.1076 -167.1285 -64.7754 172.0825 57.1515 61.5481 -61.594 -176.525 178.87 55.7279 -59.2031 -173.4134 63.1302 -52.0965 60.2623 -63.1941 -178.4207 -56.6509 179.8926 64.666 -179.2151 -57.3927 58.8447 58.9134 -179.2643 -63.0268 -56.2282 65.5941 -178.1684 176.6178 54.866 -61.8803 -59.8319 178.4163 61.67 54.9274 -66.8243 176.4293 172.3072 50.7267 -65.6549 -64.1654 174.254 57.8724 50.7038 -70.8768 172.7417 179.5451 -58.1594 57.593 57.0399 179.3354 -64.9122 -58.6162 63.6794 179.4318 178.1033 -59.6618 56.0086 -59.6859 62.549 178.2194 55.9431 178.178 -66.1516 179.8275 -58.114 57.5424 -58.5309 63.5276 179.184 57.214 179.2725 -65.0711 -179.0972 58.7327 -57.1134 58.5855 -63.5846 -179.4307 -57.1751 -179.3453 64.8086 179.6208 -58.3496 57.5073 57.4626 179.4922 -64.6509 -58.2974 63.7322 179.5891 178.9085 56.9329 -58.9755 56.9255 -65.0501 179.0415 -58.8054 179.2191 63.3106 179.6186 -58.1847 57.514 -58.1307 64.066 179.7648 57.579 179.7757 -64.5256 179.5064 57.368 -58.2913 57.4055 -64.7329 179.6078 -58.2791 179.5825 63.9232 -179.8196 -57.681 57.991 -57.7716 64.367 -179.961 57.9649 -179.8966 -64.2246 -59.8287 179.9601 59.7393 178.1724 57.9613 -62.2596 62.0494 -58.1617 -178.3826 60.1957 -179.5602 -59.3445 -177.916 -57.6719 62.5438 -61.7564 58.4877 178.7034 -59.6406 -179.8841 59.8852 178.4871 58.2437 -61.9871 62.3084 -57.9351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.2032999999999 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-0.75836 0.01695 0.09646 0.15841 0.01555 0.06176 0.03080 0.06978 -0.19047 -0.01987 0.12374 0.09959 0.01253 -0.01038 0.05447 -0.04192 -0.05716 0.00577 -0.02364 0.02833 0.01623 -0.02822 0.02915 -0.06078 -0.04802 -0.03917 0.06660 -0.02730 -0.01285 -0.01151 0.00950 0.00585 -0.01202 -0.00715 -0.00003 -0.00019 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00008 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00003 -0.00005 -0.00036 -0.00002 0.00000 0.00432 -0.01290 -0.02044 0.02325 0.02311 0.03801 0.03568 -0.03381 -0.04939 -0.04204 0.05188 0.04403 -0.02607 -0.04348 0.05031 -0.03987 -0.00639 -0.00782 -0.00525 0.02380 0.00760 -0.03671 0.05253 0.04321 -0.00218 -0.03919 -0.06223 -0.06357 -0.02351 0.03317 0.03337 0.04067 0.10032 0.00275 0.05675 0.02031 -0.09191 0.00586 0.08975 0.00277 0.07860 0.03570 0.00869 0.07439 -0.05085 -0.04055 -0.05979 -0.02800 0.06035 0.00110 -0.05495 -0.04807 -0.02209 -0.01336 -0.00853 -0.00494 0.00931 0.00450 0.00185 -0.00037 -0.00516 0.00475 0.00095 -0.00978 0.00353 0.00193 -0.00479 -0.01900 0.00071 -0.01070 -0.00607 0.00544 0.02333 0.00072 -0.00737 -0.00656 -0.00256 -0.00293 0.04302 0.00999 -0.00162 0.01471 0.01150 -0.01895 -0.02163 0.00578 -0.00235 0.01962 0.07964 0.08864 0.02342 -0.06412 -0.01653 0.02377 -0.01408 0.04134 0.00645 -0.00386 -0.04261 -0.00459 0.03503 -0.00210 -0.01380 0.00926 0.01428 0.01988 0.05071 0.01771 -0.00262 -0.00694 0.00091 0.00760 -0.00057 0.00254 0.03799 -0.03903 0.01297 -0.05438 0.01737 -0.02946 -0.01956 -0.01423 0.01277 -0.00700 0.02877 -0.01172 -0.00973 -0.00209 0.01811 -0.00846 -0.00843 0.00253 0.00333 0.00609 -0.00387 0.00835 0.00886 0.00927 -0.00356 0.00637 -0.00044 0.00572 0.01577 -0.02620 0.00945 -0.00672 -0.01358 -0.01585 0.01791 -0.00427 -0.01330 0.00557 -0.01197 -0.04504 0.04933 -0.03751 -0.02922 0.03878 0.01696 -0.02904 0.02746 -0.03458 -0.01098 -0.01313 -0.04724 -0.02256 -0.04263 0.05092 0.04602 0.06438 0.06911 0.05059 0.03202 0.00740 0.06838 -0.00442 0.08651 -0.00535 0.07396 -0.16108 0.10070 0.06791 0.03441 -0.18976 -0.05771 -0.08932 -0.13722 0.13646 0.23827 -0.14273 -0.12054 -0.12105 0.00483 -0.00910 -0.15788 0.02669 -0.41515 -0.21593 -0.06581 0.82952 -0.09830 0.58322 -0.15621 0.01097 0.18960 0.34901 0.02341 -0.21938 0.09735 -0.04795 -0.14736 -0.04611 -0.19530 -0.07650 0.07887 0.08189 0.10511 0.36140 -0.01644 -0.25387 -0.15000 -0.21940 -0.21301 0.06800 0.13933 -0.16940 0.09613 0.13374 0.11099 0.02581 0.07802 0.03246 0.00794 0.01213 -0.00132 0.00639 -0.00722 -0.00406 0.00538 -0.00377 0.00705 0.00377 0.00123 -0.00091 -0.00078 -0.00136 0.00196 -0.00114 -0.00033 -0.00057 0.00036 0.00009 0.00015 0.00001 0.00002 -0.00039 0.00001 0.00003 0.00022 -0.00002 0.00003 0.00003 0.00029 -0.00001 0.00001 0.00010 0.00015 0.00374 0.00014 0.00002 -0.00074 -0.00054 -0.00049 0.00170 0.00294 0.00532 0.00536 -0.00579 -0.00813 -0.00867 0.01289 0.01052 -0.00849 -0.01263 0.01823 -0.01620 -0.00277 -0.00564 -0.00382 0.01456 0.00520 -0.02205 0.02996 0.02328 -0.00109 -0.02140 -0.03580 -0.03465 -0.01156 0.02031 0.01950 0.02757 0.06044 0.00040 0.03521 0.00951 -0.06238 0.00736 0.06358 -0.00170 0.06122 0.03795 0.00441 0.06376 -0.04152 -0.03872 -0.06722 -0.01876 0.06410 0.00265 -0.06067 -0.05523 -0.02530 -0.01244 -0.01017 -0.00400 0.01306 0.00336 0.05375 0.02004 0.07737 0.41930 0.25334 -0.42721 -0.16482 -0.03034 -0.02020 -0.36701 0.14760 -0.16763 -0.04588 0.22498 0.16007 -0.02685 -0.19794 0.04227 -0.12183 -0.20228 0.33371 0.19265 -0.10363 0.10794 0.35490 -0.09314 -0.24069 0.09022 0.00482 0.10070 1.27081 1.01837 0.06908 -0.84227 -0.30938 -0.04515 -0.02492 0.04544 0.10876 0.12666 -0.27099 -0.36668 0.77905 0.04483 -0.17059 -0.05116 0.21304 0.45747 0.28436 0.40645 -0.08825 0.22076 -0.29024 0.04768 -0.42716 0.07779 0.33860 -0.02112 0.10036 -0.29718 0.12957 -0.19676 -0.13843 -0.14587 -0.02592 0.00118 0.06272 -0.07898 0.04295 -0.09052 0.01339 0.17401 0.17087 0.09685 -0.10072 0.03572 0.07142 -0.18757 -0.08530 -0.30374 0.16952 0.04034 0.06107 0.37259 -0.04650 -0.34361 -0.07168 -0.05487 0.08563 -0.12701 0.41497 0.14614 0.14780 -0.27692 -0.38289 -0.46657 0.57679 -0.27821 -0.13543 -0.20769 0.44998 0.00479 -0.12648 -0.10731 -0.02989 0.13106 -0.33428 0.20426 -0.19693 0.20807 0.07470 0.19549 0.19752 0.01429 0.00631 0.14501 -0.54749 0.06206 -0.47148 0.27121 -0.68754 0.58077 -0.55462 -0.35325 -0.23713 0.74291 0.13046 0.21106 0.23102 -0.05706 -0.44586 0.56231 0.12933 0.02296 -0.09961 -0.09379 0.34905 0.03041 0.74710 0.53866 0.08599 -1.43899 0.18214 -1.04075 0.25230 -0.04585 -0.29083 -0.51786 -0.07425 0.49662 -0.20560 -0.00202 0.10564 -0.01106 0.12236 0.12065 0.01001 0.29371 -0.04750 -0.08499 0.14053 0.30126 0.17814 0.16170 -0.04097 -0.18763 -0.24689 0.16175 -0.10407 -0.04725 -0.05946 -0.03440 -0.09391 -0.00707 -0.02864 -0.04828 0.00422 -0.03673 0.05780 0.03317 -0.05407 0.04491 -0.08480 -0.05392 -0.02756 0.04274 -0.01017 -0.00191 -0.01218 0.00906 -0.00226 0.00163 -0.00083 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 1 0.0369 0.0360 -0.0465 0.0694 -128.5443 -127.6468 -125.8515 0.3758 -0.5108 -0.7289 -1.1967 -0.2993 1.4960 0.3758 -0.5108 -0.7289 -12.7323 -0.2931 -7.0971 17.8867 7.2719 -5.3235 6.3266 -2.7870 -7.1200 3.0596 -10821.0289 -7504.9887 -603.0566 224.8293 -32.7634 172.6308 -82.0345 -21.6455 -41.5754 -3100.7620 -1854.7506 -1341.0813 -35.0374 10.6620 71.0942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/rA:59CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1847216 0.1282178 0.0790064 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= 249 249 249 249 249 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 18915 NPrTT= 91470 LenC2= 14681 LenP2D= 43072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.26D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 246 247 247 248 249 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -746.316063027246 -746.523133435748 -0.207070408502 -746.945657263004 -0.422523827257 -746.945891631955 -0.000234368951 -746.946478983144 -0.000587351188 -746.946488541957 -0.000009558813 -746.946685033558 -0.000196491602 -746.946689616300 -0.000004582741 -746.946689508991 0.000000107309 -746.946689723406 -0.000000214415 -746.946689723950 -0.000000000544 -746.946689723969 -0.000000000019 -746.946689723985 -0.000000000016 -746.946689724 13 7.431283484230e+02 -4.555151705337e+03 1.652545945267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240608 IEndB= 240608 NGot= 402653184 MDV= 402502387 LenX= 402502387 LenY= 402429046 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. 1.44988930e-02 1.41686306e-02 -1.83029573e-02 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 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 1 1 0.002542316 0.002385435 -0.002235581 -0.001622941 -0.001832261 -0.004850424 -0.000811248 -0.004661078 -0.003072867 0.002805718 -0.000030014 -0.004120739 -0.000748286 0.004931884 0.003110279 -0.000433752 -0.001058327 -0.003380387 0.000458564 0.000826009 0.005781569 -0.000309710 -0.006184541 -0.002114884 0.002977039 -0.000986105 0.005801113 -0.001840762 0.000730066 -0.006077608 0.001392498 0.005561203 0.002394086 -0.002966294 0.001179044 -0.005224106 0.000805425 -0.001352091 0.005855733 0.000963171 -0.000706930 -0.000007278 -0.000419254 0.000627203 0.000874757 -0.000682836 -0.000695859 -0.000229652 0.005631690 0.001296731 0.002001037 -0.004330597 0.004253462 -0.000308528 -0.002982364 -0.004595151 0.002863908 0.000155671 0.001096872 0.004256088 0.001424412 0.001105818 -0.001921165 0.000278040 -0.001050454 0.002361548 -0.001873280 0.001398253 0.000083997 0.001273504 0.001696814 -0.000518173 -0.000464477 -0.000378001 0.000289433 -0.001137950 -0.001578716 -0.000789272 0.001475585 0.000211581 0.001203523 0.000336454 0.000884073 -0.002126725 0.000416790 0.001660924 -0.000428768 -0.002236707 0.001626033 -0.000258281 0.001724854 -0.001261339 -0.000654333 -0.001300743 -0.000691222 0.001039161 0.000481711 0.000833093 -0.001869384 -0.000512676 -0.000630786 0.001943733 0.001424373 0.001504236 -0.000828118 -0.001413518 -0.001546747 0.000314213 0.001633330 -0.001232545 -0.000502378 -0.001468137 0.001282398 0.000694677 0.000542946 0.000656725 -0.002083963 -0.000563363 -0.000883734 0.002002993 -0.001479106 -0.001548730 0.000742735 0.001555860 0.001588700 -0.000432145 0.001581096 -0.001427134 -0.000700474 -0.001668516 0.001367450 0.000494546 -0.000490758 0.000544573 -0.001299329 -0.001142554 -0.000324240 0.000961690 -0.000299365 -0.001511666 0.000041311 0.001360624 0.000283949 -0.000606914 0.001434711 -0.000094475 -0.000478175 -0.000346305 0.001442955 0.000191958 -0.002018970 -0.005386219 0.003736713 0.006346819 0.002288256 0.002541659 0.000745963 -0.001489481 -0.006651326 0.005717259 0.003364353 0.001836671 -0.005230758 0.004851798 -0.001124292 -0.002153330 -0.004455825 0.004814157 -0.004929843 0.004253107 -0.002199342 -0.003045985 -0.005157732 0.004044844 0.003437959 -0.002981592 -0.005183524 0.006651326 0.002525671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.953118675604 -746.953144853929 -0.000026178325 -746.953144856905 -0.000000002976 -746.953144879029 -0.000000022123 -746.953144880117 -0.000000001088 -746.953144880149 -0.000000000033 -746.953144880 6 7.425170698863e+02 -4.517615514798e+03 1.634116969805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240608 IEndB= 240608 NGot= 402653184 MDV= 402502387 LenX= 402502387 LenY= 402429046 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.888427 -9.884054 -9.884050 -9.883873 -9.881231 -9.881213 -9.881142 -9.881120 -9.880971 -9.880768 -9.880634 -9.880420 -9.879233 -9.878630 -9.878434 -9.877801 -9.876083 -9.876065 -9.875981 -0.737524 -0.718427 -0.717779 -0.707494 -0.682206 -0.680651 -0.658355 -0.625616 -0.624524 -0.592170 -0.562291 -0.558907 -0.525454 -0.517168 -0.511065 -0.506891 -0.505719 -0.505463 -0.471927 -0.421562 -0.418343 -0.416395 -0.400566 -0.392381 -0.391217 -0.376060 -0.373490 -0.372001 -0.369014 -0.362591 -0.356261 -0.347189 -0.344478 -0.343245 -0.331466 -0.330398 -0.323509 -0.315290 -0.309498 -0.305647 -0.298437 -0.296103 -0.294794 -0.291751 -0.285006 -0.280001 -0.276826 -0.276115 -0.274767 -0.272319 -0.270920 -0.268635 -0.267712 -0.267588 -0.263506 -0.251582 -0.246360 -0.242091 0.076612 0.086317 0.090760 0.092633 0.093276 0.095105 0.097540 0.100734 0.107050 0.109330 0.120588 0.123718 0.129473 0.133729 0.137063 0.141388 0.146901 0.151299 0.152380 0.153178 0.154972 0.158054 0.160467 0.162293 0.164643 0.168226 0.171205 0.176494 0.179011 0.180906 0.182155 0.183084 0.184823 0.185137 0.189101 0.195133 0.196808 0.200329 0.201917 0.207477 0.210672 0.211029 0.215819 0.219183 0.223100 0.227573 0.229784 0.233892 0.239527 0.241380 0.243259 0.247192 0.250709 0.256640 0.260033 0.261714 0.269870 0.273878 0.280350 0.281336 0.284107 0.288218 0.296625 0.304023 0.308379 0.312753 0.313728 0.314978 0.316588 0.319835 0.328504 0.333900 0.335601 0.343385 0.351340 0.352647 0.358893 0.361558 0.365081 0.375279 0.379579 0.383430 0.395764 0.410637 0.411578 0.418280 0.429241 0.434789 0.441111 0.446865 0.447108 0.457054 0.468714 0.478738 0.486131 0.494304 0.500682 0.502383 0.512108 0.519685 0.531819 0.536252 0.537595 0.545195 0.550271 0.555595 0.570521 0.574860 0.582301 0.631443 0.648876 0.694624 0.765673 0.773641 0.795393 0.822998 0.853797 0.855196 0.861325 0.903015 0.911491 0.923800 0.928478 0.941600 0.948008 0.974299 0.981052 0.987010 0.992144 0.996373 1.000159 1.004116 1.007295 1.011765 1.015982 1.026001 1.047868 1.056864 1.069550 1.084094 1.084993 1.086734 1.087295 1.090764 1.096958 1.105358 1.110059 1.119144 1.127361 1.145782 1.152772 1.155269 1.171814 1.174138 1.174734 1.186075 1.196189 1.201114 1.203811 1.207246 1.224002 1.240915 1.272584 1.287106 1.292483 1.301586 1.322770 1.331029 1.409306 1.415007 1.433138 1.524953 1.542494 1.552751 22.477522 22.515887 22.522947 22.564522 22.589068 22.592121 22.610276 22.633213 22.637337 22.651286 22.666456 22.671647 22.680548 22.689001 22.695517 22.700824 22.706641 22.712147 22.717474 15.958915 15.958931 15.958937 15.958940 15.958919 15.958897 15.957585 15.957551 15.958561 15.957825 15.957757 15.957871 15.957894 15.957466 15.957574 15.957422 15.957733 15.957732 15.957739 1.291009 1.317974 1.320582 1.330285 1.350496 1.357699 1.378933 1.397339 1.401356 1.431582 1.407719 1.434580 1.419459 1.302366 1.316730 1.177481 1.190486 1.179739 1.259707 0.824166 0.822882 0.835804 0.901959 0.935911 0.911130 1.019609 0.964872 1.020018 1.017058 1.057370 1.043107 1.134235 1.093899 1.064192 1.108696 1.090628 1.124771 1.151797 1.197064 1.162249 1.147041 1.161812 1.149065 1.156807 1.192213 1.161041 1.086045 1.147935 1.155925 1.190969 1.092347 1.191797 1.152049 1.052008 1.097573 1.277522 1.415188 1.480006 0.958435 1.047108 0.995896 0.953346 0.955359 1.003945 0.953641 0.981823 1.064363 1.021503 1.040599 0.974020 1.117858 1.120324 1.120414 1.126511 1.049644 1.016242 1.040518 1.099043 1.075729 1.125211 1.113587 1.121308 1.076774 1.158248 1.215107 1.072140 1.047915 1.001651 1.025814 0.857211 1.019348 1.008093 1.097454 1.245625 1.164902 1.151822 1.173422 1.224546 1.171043 1.300615 1.178273 1.190431 1.310960 1.324495 1.327262 1.393238 1.418590 1.496152 1.491130 1.501040 1.499279 1.500189 1.450300 1.346906 1.405750 1.449186 1.272747 1.244019 1.326226 1.522128 1.423445 1.631755 1.258417 1.221555 1.270707 1.205172 1.376465 1.366920 1.397877 1.439367 1.494075 1.606605 1.425916 1.613193 1.660097 1.453170 1.557388 1.501047 1.732274 1.699773 1.455021 1.624400 2.331676 2.323463 1.998932 2.175399 2.242600 1.647770 2.162789 1.856966 2.333146 1.968277 2.020700 2.489805 2.616365 2.471117 2.356785 2.212303 1.924831 1.848166 1.872916 2.023196 2.022506 1.637608 1.897440 1.634667 2.057760 1.893949 2.027327 1.761213 2.073313 1.958936 1.913903 2.194650 3.097927 3.033981 3.060910 3.007002 2.964027 3.036847 2.964541 3.105639 3.052187 3.081437 3.114156 3.106717 2.686422 2.671298 2.696655 2.870436 3.065530 2.817819 2.907891 2.919552 3.018608 2.713400 2.590247 2.642184 2.680783 2.562081 2.571729 2.717443 2.627452 2.610440 2.670027 2.705436 2.605897 2.560671 2.592948 2.655309 2.551727 2.561248 2.553120 2.688923 2.659990 2.598916 2.569670 2.569062 2.697281 2.700635 2.641198 2.704189 2.775908 2.676632 2.783242 2.784539 2.789381 2.788505 2.796702 2.828099 2.859095 2.918691 57.418475 57.416889 57.417325 57.417544 57.413872 57.413122 57.410264 57.403752 57.402000 57.393561 57.386287 57.382658 57.379193 57.379406 57.377783 57.382054 57.381801 57.381238 57.374245 7.425170698863D+02 PT6611.800S 2018-04-18T22:13:53.000+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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|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 1.17433 0.81403 0.71938 0.58808 0.86539 0.86971 0.87801 -0.01404 -0.00123 0.06895 1.17428 0.81413 0.72191 0.64766 0.87088 0.88302 0.90972 0.07995 0.16083 0.21100 1.17429 0.81413 0.72115 0.65194 0.89818 0.88348 0.87960 0.16540 0.13437 0.16465 1.17428 0.81413 0.72188 0.63831 0.89471 0.88891 0.88154 0.15176 0.14040 0.15193 1.17428 0.81416 0.72242 0.62066 0.86999 0.88486 0.90772 0.06579 0.15455 0.19277 1.17427 0.81420 0.72276 0.61494 0.89310 0.89011 0.88436 0.13884 0.13548 0.13412 1.17428 0.81418 0.72337 0.61332 0.89665 0.88566 0.88148 0.15037 0.11447 0.14914 1.17429 0.81420 0.72414 0.61118 0.87040 0.88352 0.90794 0.05519 0.14517 0.19209 1.17429 0.81419 0.72322 0.61821 0.89102 0.88978 0.88119 0.13282 0.11731 0.13196 1.17429 0.81420 0.72392 0.61275 0.89375 0.88632 0.88151 0.13695 0.11115 0.14619 1.17430 0.81422 0.72521 0.60559 0.86919 0.88311 0.90752 0.04981 0.14581 0.18862 1.17430 0.81421 0.72516 0.60568 0.89034 0.88861 0.88073 0.13116 0.11732 0.13830 1.17430 0.81422 0.72535 0.60480 0.89344 0.88559 0.88070 0.13975 0.10657 0.13901 1.17429 0.81427 0.72481 0.59923 0.86458 0.88580 0.90970 0.05799 0.14097 0.18936 1.17429 0.81427 0.72501 0.59837 0.89088 0.88699 0.88231 0.14326 0.11964 0.12425 1.17429 0.81427 0.72491 0.59874 0.89212 0.88355 0.88440 0.12927 0.11059 0.14816 1.17423 0.81433 0.72650 0.67244 0.89521 0.90207 0.92135 0.17706 0.19285 0.23462 1.17423 0.81433 0.72645 0.67254 0.91843 0.90704 0.89321 0.22639 0.20316 0.17495 1.17423 0.81433 0.72648 0.67253 0.90078 0.90570 0.91217 0.19130 0.20029 0.21276 0.51483 0.30085 0.51612 0.28384 0.51657 0.27593 0.51672 0.28512 0.51602 0.28041 0.51660 0.28402 0.51657 0.28390 0.51619 0.28520 0.51536 0.29002 0.51728 0.26501 0.51631 0.28466 0.51538 0.28726 0.51640 0.27909 0.51526 0.29140 0.51518 0.29020 0.51508 0.29253 0.51522 0.29338 0.51521 0.29159 0.51530 0.28970 0.51513 0.29273 0.51517 0.29237 0.51510 0.29318 0.51507 0.29263 0.51518 0.29200 0.51510 0.29242 0.51511 0.28812 0.51514 0.28786 0.51513 0.28823 0.51513 0.28793 0.51512 0.28797 0.51516 0.28789 0.51521 0.27170 0.51583 0.26635 0.51521 0.27160 0.51520 0.27159 0.51584 0.26631 0.51521 0.27168 0.51520 0.27170 0.51582 0.26640 0.51522 0.27150 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 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 H H 0.037374 -0.473399 -0.487177 -0.457849 -0.407197 -0.402176 -0.402907 -0.378117 -0.374000 -0.381020 -0.363370 -0.365808 -0.363724 -0.361000 -0.359274 -0.360292 -0.710651 -0.710708 -0.710567 0.184322 0.200037 0.207500 0.198157 0.203569 0.199383 0.199532 0.198608 0.194626 0.217711 0.199031 0.197356 0.204510 0.193338 0.194618 0.192392 0.191400 0.193204 0.194999 0.192148 0.192462 0.191718 0.192293 0.192821 0.192478 0.196773 0.197000 0.196638 0.196936 0.196912 0.196948 0.213094 0.217823 0.213190 0.213210 0.217850 0.213106 0.213104 0.217780 0.213282 0.00000 -9.88121 -9.88114 -9.88112 -9.88097 -9.88077 -9.88063 -9.88042 -9.87923 -9.87863 -9.87843 -9.87780 -9.87608 -9.87606 -9.87598 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1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|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 1.17436 0.81404 0.71968 0.59689 0.85828 0.86309 0.88042 -0.00605 0.00486 0.06671 1.17431 0.81415 0.72202 0.64938 0.86178 0.88017 0.90896 0.08068 0.15826 0.20217 1.17431 0.81416 0.72059 0.66310 0.89448 0.88149 0.87474 0.15929 0.11737 0.16913 1.17430 0.81416 0.72197 0.64098 0.88280 0.88917 0.88315 0.13607 0.13888 0.16636 1.17430 0.81418 0.72243 0.62448 0.86160 0.88402 0.90671 0.06409 0.16043 0.19028 1.17429 0.81421 0.72241 0.62232 0.89473 0.88125 0.88094 0.14642 0.13079 0.13686 1.17430 0.81420 0.72268 0.62283 0.88920 0.87892 0.88547 0.14097 0.11205 0.15441 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-0.000001347 0.000000830 -0.000000576 0.000000939 0.000002558 -0.000004325 -0.000001958 0.000001953 0.000002800 0.000000031 0.000001511 -0.000000948 -0.000005039 -0.000002378 -0.000000561 0.000002804 -0.000002945 0.000001668 0.000000668 -0.000002159 -0.000000669 -0.000001415 0.000003839 -0.000001456 -0.000000941 0.000002360 0.000000496 -0.000002008 -0.000004358 0.000001620 0.000000326 -0.000002922 0.000001843 -0.000000018 -0.000006021 -0.000001185 -0.000000959 -0.000001017 -0.000000711 0.000000437 0.000005169 -0.000000073 0.000003150 0.000003774 -0.000001137 -0.000003127 -0.000001999 -0.000000526 -0.000002220 -0.000000830 0.000002364 0.000003901 -0.000001906 0.000002236 0.000003056 -0.000004148 -0.000002480 -0.000000807 0.000007035 -0.000001985 0.000001399 0.000006182 0.000001402 -0.000002939 -0.000005085 0.000000987 -0.000001235 -0.000004184 0.000000954 0.000001506 -0.000002822 0.000003273 -0.000000672 -0.000005966 -0.000001697 0.000001481 0.000008273 -0.000001547 0.000003989 0.000006571 -0.000001256 -0.000001202 -0.000002252 -0.000001875 -0.000001620 -0.000004469 -0.000001842 -0.000003761 -0.000002625 0.000004160 0.000002469 -0.000006788 0.000004521 0.000001565 -0.000006876 0.000004054 0.000003722 -0.000004820 -0.000001161 0.000002549 0.000009494 -0.000000437 0.000004761 0.000011246 -0.000002096 0.000002084 0.000010701 228.2032999999999 AuxInfo=1/0/N:17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/rA:59CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000298667 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C19H40)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/rA:59CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11347.inp" -scrdir="/scratch/" chk=000298667-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298667 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000485 0.000114 0.065219 0.022538 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.532317e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1394.0283398928 270 616 270 77 77 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 59 59 59 1.00e+00 60 F C19H40 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 0 228.2032999999999 AuxInfo=1/0/N:17,18,19,14,15,16,11,12,13,8,9,10,5,6,7,2,3,4,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)/rA:59CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1847216 0.1282178 0.0790064 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= 18915 NPrTT= 91470 LenC2= 14681 LenP2D= 43072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 1.26D-03 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 247 247 248 250 250 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -746.354271644368 -746.552096040357 -0.197824395989 -746.952489439013 -0.400393398656 -746.952732423280 -0.000242984267 -746.953246804405 -0.000514381125 -746.953257043813 -0.000010239407 -746.952986329277 0.000270714535 -746.952989943758 -0.000003614481 -746.952989847870 0.000000095888 -746.952990055983 -0.000000208112 -746.952990056493 -0.000000000510 -746.952990056620 -0.000000000127 -746.952990056609 0.000000000011 -746.952990057 13 7.425174976536e+02 -4.517615950906e+03 1.634117123303e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241072 IEndB= 241072 NGot= 402653184 MDV= 402501923 LenX= 402501923 LenY= 402428582 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652320 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 1.66D+02 2.04D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.86D+01 3.95D-01. 177 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 3.43D-02 1.16D-02. 170 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.16D-06 8.23D-05. 51 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 6.70D-11 4.66D-07. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.21D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 755 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.206 0.895 217.572 -0.591 0.251 174.401 311.050 -0.208 308.944 0.608 -0.462 303.572 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6058.500S 2018-04-18T22:39:21.000+02:00 -9.88841 -9.88405 -9.88405 -9.88388 -9.88122 -9.88121 -9.88113 -9.88112 -9.88098 -9.88077 -9.88063 -9.88043 -9.87923 -9.87864 -9.87842 -9.87781 -9.87608 -9.87606 -9.87598 -0.73752 -0.71842 -0.71778 -0.70749 -0.68220 -0.68065 -0.65835 -0.62561 -0.62452 -0.59217 -0.56229 -0.55891 -0.52545 -0.51717 -0.51106 -0.50689 -0.50572 -0.50546 -0.47193 -0.42156 -0.41834 -0.41640 -0.40056 -0.39238 -0.39122 -0.37606 -0.37348 -0.37200 -0.36901 -0.36259 -0.35626 -0.34719 -0.34447 -0.34325 -0.33146 -0.33040 -0.32351 -0.31529 -0.30950 -0.30565 -0.29844 -0.29610 -0.29479 -0.29175 -0.28501 -0.28000 -0.27683 -0.27612 -0.27477 -0.27232 -0.27092 -0.26863 -0.26771 -0.26759 -0.26351 -0.25158 -0.24636 -0.24209 0.07661 0.08633 0.09076 0.09264 0.09327 0.09510 0.09754 0.10073 0.10704 0.10933 0.12059 0.12371 0.12947 0.13373 0.13706 0.14138 0.14690 0.15130 0.15237 0.15317 0.15497 0.15805 0.16046 0.16230 0.16465 0.16823 0.17121 0.17649 0.17901 0.18091 0.18215 0.18308 0.18483 0.18514 0.18910 0.19514 0.19681 0.20034 0.20192 0.20748 0.21067 0.21103 0.21582 0.21918 0.22310 0.22757 0.22978 0.23389 0.23953 0.24138 0.24326 0.24719 0.25071 0.25664 0.26003 0.26171 0.26987 0.27388 0.28035 0.28134 0.28412 0.28822 0.29662 0.30403 0.30838 0.31275 0.31373 0.31499 0.31658 0.31983 0.32850 0.33393 0.33560 0.34338 0.35133 0.35265 0.35890 0.36156 0.36508 0.37529 0.37959 0.38343 0.39575 0.41064 0.41158 0.41828 0.42924 0.43479 0.44110 0.44686 0.44711 0.45705 0.46872 0.47875 0.48614 0.49430 0.50068 0.50238 0.51211 0.51968 0.53181 0.53627 0.53760 0.54520 0.55026 0.55560 0.57051 0.57482 0.58236 0.63146 0.64886 0.69465 0.76569 0.77364 0.79540 0.82304 0.85380 0.85520 0.86133 0.90302 0.91150 0.92380 0.92848 0.94161 0.94802 0.97431 0.98106 0.98702 0.99214 0.99638 1.00015 1.00412 1.00729 1.01177 1.01598 1.02600 1.04788 1.05687 1.06955 1.08409 1.08500 1.08673 1.08729 1.09077 1.09696 1.10536 1.11006 1.11914 1.12736 1.14578 1.15277 1.15527 1.17181 1.17414 1.17473 1.18608 1.19619 1.20111 1.20381 1.20725 1.22399 1.24091 1.27258 1.28711 1.29249 1.30159 1.32277 1.33104 1.40932 1.41501 1.43315 1.52495 1.54250 1.55274 22.47752 22.51589 22.52295 22.56452 22.58907 22.59212 22.61028 22.63322 22.63734 22.65129 22.66646 22.67165 22.68055 22.68901 22.69551 22.70082 22.70664 22.71214 22.71748 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 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 H H 0.027718 -0.452222 -0.468411 -0.447805 -0.402324 -0.404097 -0.395150 -0.368154 -0.361712 -0.373315 -0.355409 -0.356782 -0.355120 -0.357030 -0.355866 -0.356238 -0.697028 -0.697189 -0.697083 0.182083 0.193255 0.197240 0.203712 0.190481 0.201936 0.192963 0.199129 0.188750 0.211433 0.199504 0.190620 0.202569 0.188329 0.187998 0.186465 0.185530 0.186287 0.189963 0.188118 0.186753 0.186389 0.187542 0.187106 0.187936 0.194967 0.194628 0.194320 0.195241 0.194771 0.194900 0.209625 0.214818 0.209727 0.209812 0.214821 0.209483 0.209563 0.214773 0.209683 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 C C C C C C C C C C C C C C C C C C C 0.209801 -0.061727 -0.074219 -0.052906 -0.014446 0.006841 -0.001961 0.008174 0.010283 0.002934 0.019462 0.017149 0.019921 0.032565 0.033695 0.033432 -0.062859 -0.063073 -0.063065 0.00000 2.31826070e-02 -7.42168316e-03 2.21277528e-02 2.36205931e+02 8.95466299e-01 2.17572107e+02 -5.91253901e-01 2.51073047e-01 1.74400968e+02 -26.1953 -16.0291 -10.9265 -8.0323 -0.0012 -0.0009 0.0006 3.4349 11.7918 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.9546 -8.1420 10.2831 18.4579 23.2853 36.8059 51.8287 59.6640 60.2696 76.2608 87.8451 98.5116 101.0290 103.8342 112.7505 128.4098 133.9453 135.9597 169.7196 186.4373 196.9001 222.2995 228.6525 233.1113 240.2750 252.1240 261.3228 336.4329 355.1828 376.1356 420.2099 432.8644 435.6756 468.9697 516.3621 582.5555 717.5754 718.6811 720.2844 729.1659 730.1827 736.1410 772.4406 774.7643 789.1638 830.1642 858.4618 870.9592 882.2470 887.7236 888.9043 899.0341 953.8253 963.8062 968.6328 994.6753 999.5136 1005.8157 1011.7433 1021.2828 1028.2419 1043.8542 1045.7500 1063.8168 1069.3106 1072.1683 1078.0260 1079.6486 1083.6996 1098.0355 1104.3048 1107.7316 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