Gaussian 09 GINC-KIMIK2103 CBGUSER 000160213 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 432.29599999999965 0 1 AuxInfo=1/0/N:27,28,29,30,19,20,21,22,31,32,33,34,9,10,11,12,23,24,25,26,7,8,13,14,15,16,17,18,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28)(29,30,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.3,26.3,27.3,28.3,33.1,34.1/rA:52O1O1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s9;s10;s11;s12;s1s13s14;s2s15s16;s9;s10;s11;s12;s3s13;s4s14;s5s15;s6s16;s19;s20;s21;s22;s23s27;s24s28;s25s29;s26s30;s7;s8;s19;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23191.inp" -scrdir="/scratch/" chk=000160213.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000160213 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 24 25 26 27 27 28 28 29 29 30 30 31 32 33 34 17 18 23 49 24 50 25 51 26 52 8 9 10 35 11 12 36 13 19 14 20 15 21 16 22 17 23 17 24 18 25 18 26 27 37 28 38 29 39 30 40 31 32 33 34 31 41 32 42 33 43 34 44 45 46 47 48 1.2243 1.2243 1.3635 0.9725 1.3634 0.9692 1.3633 0.9725 1.3634 0.9692 1.5362 1.5151 1.5151 1.0997 1.5152 1.5152 1.0961 1.4004 1.4047 1.4003 1.4048 1.4003 1.4046 1.4004 1.4047 1.4779 1.4006 1.4781 1.4005 1.4779 1.4006 1.478 1.4005 1.3955 1.0871 1.3954 1.0856 1.3954 1.0875 1.3953 1.0732 1.394 1.394 1.394 1.394 1.3921 1.0869 1.3922 1.0861 1.3921 1.086 1.3922 1.0863 1.0869 1.0867 1.087 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 24 25 26 8 8 8 9 9 10 7 7 7 11 11 12 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 1 1 13 2 2 15 9 9 27 10 10 28 11 11 29 12 12 30 3 3 13 4 4 14 5 5 15 6 6 16 19 19 31 20 20 32 21 21 33 22 22 34 23 23 27 24 24 28 25 25 29 26 26 30 3 4 5 6 7 7 7 7 7 7 8 8 8 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 49 50 51 52 9 10 35 10 35 35 11 12 36 12 36 36 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 17 24 24 18 25 25 18 26 26 13 14 14 15 16 16 27 37 37 28 38 38 29 39 39 30 40 40 13 31 31 14 32 32 15 33 33 16 34 34 31 41 41 32 42 42 33 43 43 34 44 44 27 45 45 28 46 46 29 47 47 30 48 48 109.5843 110.6104 109.5902 110.6179 109.903 109.9081 110.3539 113.8772 106.5949 106.0703 109.9011 109.8964 113.2507 113.8747 103.3186 106.4943 121.738 119.6881 118.546 121.7463 119.6875 118.5387 121.7378 119.6895 118.5449 121.742 119.6896 118.5405 119.8615 120.6988 119.4257 119.8514 120.7092 119.4257 119.8646 120.7015 119.4198 119.8512 120.7044 119.4304 120.5474 120.5388 118.9057 120.5499 120.5353 118.9069 120.8229 117.8711 108.4791 120.8252 122.6574 116.2624 120.8251 120.2169 118.9562 120.8281 124.4716 113.4881 122.8473 117.215 119.9277 122.8547 117.2133 119.9218 122.8567 117.2082 119.9248 122.8487 117.2197 119.9214 119.9895 120.0701 119.4649 119.9868 120.0074 119.9909 119.9868 119.9551 120.0576 119.9875 120.0611 119.8989 120.0106 120.9688 119.0072 120.0137 120.456 119.5301 120.0125 120.9899 118.9968 120.0136 120.4429 119.5358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 50 50 51 51 52 52 9 9 9 10 10 10 35 35 35 8 8 10 10 35 35 8 8 9 9 35 35 7 7 12 12 36 36 7 7 11 11 36 36 7 7 19 19 7 7 13 13 7 7 20 20 7 7 14 14 8 8 21 21 8 8 15 15 8 8 22 22 8 8 16 16 9 9 23 23 9 9 17 17 10 10 24 24 10 10 17 17 11 11 25 25 11 11 18 18 12 12 26 26 12 12 18 18 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 3 3 13 13 4 4 14 14 5 5 15 15 6 6 16 16 19 19 41 41 20 20 42 42 21 21 43 43 22 22 44 44 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 23 23 24 24 25 25 26 26 8 8 8 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 19 19 19 19 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 17 17 17 17 24 24 24 24 18 18 18 18 25 25 25 25 18 18 18 18 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 13 31 14 32 15 33 16 34 11 12 36 11 12 36 11 12 36 13 19 13 19 13 19 14 20 14 20 14 20 15 21 15 21 15 21 16 22 16 22 16 22 17 23 17 23 27 37 27 37 17 24 17 24 28 38 28 38 18 25 18 25 29 39 29 39 18 26 18 26 30 40 30 40 1 14 1 14 3 31 3 31 1 13 1 13 4 32 4 32 2 16 2 16 5 33 5 33 2 15 2 15 6 34 6 34 31 41 31 41 32 42 32 42 33 43 33 43 34 44 34 44 27 45 27 45 28 46 28 46 29 47 29 47 30 48 30 48 23 45 23 45 24 46 24 46 25 47 25 47 26 48 26 48 -179.5205 -0.6794 5.0745 -173.7608 -179.8148 -0.9831 4.6437 -174.1918 63.0311 -63.0401 178.0042 -170.8849 63.0439 -55.9118 -54.2457 179.683 60.7274 142.7706 -39.1765 18.9699 -162.9772 -97.6329 80.42 -142.7715 39.162 -18.9735 162.96 97.9342 -80.1322 -104.8043 73.2497 18.9777 -162.9683 134.0556 -47.8904 104.7984 -73.2494 -18.9862 162.966 -132.1769 49.7752 -4.071 177.2964 177.8546 -0.778 -177.6433 -40.5003 0.4717 137.6147 4.0771 -177.2805 -177.8349 0.8074 177.635 3.6561 -0.4934 -174.4722 -4.0729 177.2953 177.8515 -0.7803 -177.638 1.868 0.478 179.984 4.0892 -177.2784 -177.8413 0.7912 177.632 -15.7821 -0.4782 166.1077 166.8165 -12.1534 -14.5334 166.4967 179.3301 0.5193 0.6916 -178.1192 -166.8197 12.1503 14.5205 -166.5095 -179.345 -0.54 -0.6969 178.1081 166.832 -12.154 -14.5186 166.4954 179.3253 0.5242 0.6875 -178.1137 -166.8412 12.145 14.5088 -166.505 -179.3392 -0.5339 -0.701 178.1042 0.0964 172.1438 -140.5607 31.4866 -0.0911 -178.6841 174.2574 -4.3357 0.0833 179.8355 -179.4289 0.3233 -0.095 177.2668 -168.0588 9.303 -178.8136 2.5291 0.0629 -178.5943 178.8118 -1.0509 -0.0594 -179.9221 -178.8162 0.8333 0.0514 179.7009 178.8175 -0.1658 -0.0538 -179.0371 -0.3675 178.3161 -172.463 6.2205 0.3715 -179.7645 178.9647 -1.1712 -0.3518 179.9917 179.8962 0.2397 0.3648 179.3574 -177.0013 1.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 151194 LenC2= 24869 LenP2D= 77528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 1.19D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00362 0.00564 0.00867 0.01073 0.01295 0.01351 0.01387 0.01398 0.01545 0.01604 0.01648 0.01678 0.01750 0.01810 0.01844 0.01877 0.01880 0.02008 0.02072 0.02077 0.02086 0.02110 0.02116 0.02119 0.02128 0.02131 0.02135 0.02151 0.02156 0.02163 0.02164 0.02167 0.02168 0.02169 0.02170 0.02174 0.02175 0.02181 0.02181 0.02182 0.02193 0.02311 0.02515 0.04717 0.04887 0.05604 0.05831 0.06158 0.06646 0.09356 0.10331 0.15353 0.15783 0.15835 0.15983 0.15987 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16004 0.16015 0.16053 0.16235 0.17573 0.18249 0.18866 0.21140 0.21581 0.22002 0.22096 0.22127 0.22202 0.22945 0.23554 0.23563 0.23692 0.23776 0.24156 0.24634 0.24732 0.24783 0.24867 0.24868 0.25017 0.25123 0.25288 0.26041 0.28659 0.29493 0.30536 0.31319 0.31695 0.31914 0.33619 0.33738 0.33852 0.34309 0.34639 0.35036 0.35108 0.35169 0.35170 0.35182 0.35193 0.35240 0.35248 0.35271 0.35304 0.35470 0.36906 0.38230 0.39080 0.40269 0.40962 0.41510 0.41847 0.42189 0.42309 0.43245 0.44211 0.44593 0.45115 0.45484 0.45615 0.45727 0.45898 0.45914 0.46036 0.46080 0.46199 0.46573 0.46646 0.46657 0.46774 0.48497 0.51298 0.51882 0.52245 0.52733 0.52867 0.53028 0.55736 0.63311 0.82419 0.84162 0.89148 0.94083 RFO step: Lambda=-4.95272265D-07. 1 2 0.00167083 0.00000073 0.00000042 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 2.44907 2.44937 2.63046 1.87545 2.59422 1.97441 2.63424 1.87536 2.59623 1.96637 3.10873 2.86867 2.86351 2.08983 2.87316 2.86172 2.08978 2.71032 2.66668 2.68898 2.66281 2.70252 2.67123 2.69936 2.65838 2.79918 2.70950 2.79067 2.72733 2.80834 2.71001 2.78072 2.72597 2.66797 2.06724 2.68110 2.07194 2.66397 2.07085 2.68479 2.06747 2.67889 2.67945 2.67788 2.67934 2.65495 2.06844 2.65686 2.07063 2.65997 2.06925 2.65285 2.06968 2.07466 2.06652 2.07478 2.06622 1.92061 1.85088 1.92027 1.85659 1.93990 1.90510 1.81147 1.99536 1.90184 1.90082 1.91292 1.94907 1.80138 1.99128 1.89004 1.90865 2.10654 2.07354 2.10187 2.08733 2.10092 2.09271 2.11883 2.06076 2.10292 2.07690 2.11487 2.08969 2.08611 2.06157 2.13275 2.12109 2.08453 2.07733 2.07993 2.06231 2.14006 2.12527 2.08443 2.07178 2.13623 2.07489 2.06967 2.12863 2.08737 2.06547 2.10301 2.08745 2.09271 2.09766 2.09282 2.09270 2.10429 2.08552 2.09329 2.09740 2.09363 2.09213 2.08455 2.09349 2.10505 2.11731 2.07274 2.09312 2.08314 2.09478 2.10520 2.11893 2.07054 2.09364 2.09587 2.09624 2.09101 2.11082 2.08913 2.08323 2.09335 2.10021 2.08960 2.11376 2.08463 2.08467 2.09782 2.08721 2.09814 2.08689 2.06714 2.12916 2.09829 2.08787 2.09699 2.08562 2.06810 2.12946 -3.14152 0.01420 0.01447 -3.12222 -3.08627 0.04369 -0.01530 3.13919 1.37074 -0.85335 -2.90177 -2.69575 1.36334 -0.68509 -0.67105 -2.89514 1.33962 1.70938 -1.37886 -0.45694 2.73800 -2.58801 0.60693 -1.75928 1.31055 0.42552 -2.78783 2.55715 -0.65621 -1.78311 1.31917 0.41712 -2.76378 2.54678 -0.63412 1.71487 -1.36337 -0.46628 2.73866 -2.58567 0.61926 0.18416 -3.03539 -3.01165 0.05198 3.04794 -0.08667 -0.04044 3.10813 -0.12925 3.03570 3.08377 -0.03447 -3.06096 0.08601 0.00865 -3.12756 -0.08204 3.10369 3.09980 0.00235 -3.10251 0.05295 0.00014 -3.12757 0.19194 -3.01325 -3.01207 0.06593 3.04412 -0.08900 -0.03367 3.11639 -3.08014 0.13664 0.14271 -2.92369 3.12992 -0.02589 -0.09184 3.03553 3.04866 -0.16543 -0.11619 2.95290 -3.10055 0.03609 0.06381 -3.08274 2.98584 -0.21899 -0.20196 2.87641 3.12353 -0.00635 0.02770 -3.10219 -3.03884 0.16444 0.16589 -2.91401 3.10185 -0.05281 -0.10138 3.02715 0.00128 -3.12761 3.13587 0.00698 0.01639 -3.13016 -3.13057 0.00606 0.00130 -3.13255 3.12895 -0.00490 -0.01300 -3.13763 3.12012 -0.00450 3.11507 -0.02140 -0.01223 3.13448 3.12517 -0.01501 -0.01159 3.13142 -3.12189 0.01076 0.00792 3.14057 3.13583 -0.00492 0.00695 -3.13381 0.02500 -3.12174 -3.12925 0.00719 -0.01468 3.12544 3.13186 -0.01121 -0.00531 -3.13791 3.12859 -0.00401 0.02623 -3.11623 -3.13233 0.00839 -0.00004 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00005 -0.00003 -0.00003 0.00006 -0.00015 0.00001 0.00000 0.00000 -0.00006 -0.00011 -0.00007 -0.00009 -0.00008 -0.00004 0.00005 -0.00013 -0.00001 -0.00009 -0.00001 -0.00004 -0.00006 -0.00006 -0.00003 -0.00008 -0.00007 0.00001 0.00006 -0.00009 -0.00005 -0.00007 -0.00003 -0.00002 0.00000 -0.00006 -0.00002 -0.00010 -0.00005 -0.00007 -0.00005 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00007 0.00000 0.00005 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00000 0.00007 -0.00007 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00003 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0.00000 -0.00008 0.00000 -0.00003 0.00003 -0.00004 0.00015 -0.00010 -0.00003 0.00004 -0.00001 0.00006 -0.00007 0.00001 -0.00007 0.00005 0.00002 0.00006 -0.00005 -0.00001 -0.00001 0.00003 -0.00003 -0.00007 0.00007 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00004 0.00002 -0.00006 -0.00002 -0.00001 0.00003 0.00004 0.00000 -0.00003 0.00029 -0.00003 0.00072 0.00051 -0.00007 -0.00011 0.00106 0.00075 0.00102 0.00082 0.00083 0.00085 0.00064 0.00066 0.00106 0.00086 0.00088 -0.00006 -0.00011 0.00010 0.00006 -0.00008 -0.00012 0.00013 0.00046 -0.00030 0.00003 -0.00013 0.00020 -0.00073 -0.00020 -0.00064 -0.00011 -0.00068 -0.00015 0.00041 0.00131 0.00015 0.00106 0.00034 0.00125 0.00040 0.00002 0.00044 0.00006 0.00011 -0.00094 0.00007 -0.00099 0.00001 -0.00015 -0.00033 -0.00049 0.00003 0.00012 0.00037 0.00046 0.00075 0.00058 0.00020 0.00004 -0.00040 -0.00034 0.00013 0.00018 0.00017 0.00010 -0.00074 -0.00080 -0.00055 -0.00077 0.00036 0.00014 0.00022 -0.00068 0.00061 -0.00030 -0.00030 0.00002 -0.00068 -0.00036 -0.00039 0.00048 -0.00023 0.00064 0.00013 0.00034 -0.00003 0.00018 0.00074 -0.00038 0.00092 -0.00020 -0.00019 -0.00015 -0.00036 -0.00033 -0.00119 -0.00008 -0.00112 -0.00001 0.00050 0.00081 0.00043 0.00074 -0.00029 0.00012 0.00077 0.00118 -0.00009 0.00007 -0.00018 -0.00002 -0.00018 -0.00001 -0.00023 -0.00007 0.00008 0.00041 0.00030 0.00062 0.00008 0.00030 -0.00024 -0.00003 0.00015 -0.00009 -0.00006 -0.00029 0.00015 0.00002 0.00011 -0.00002 -0.00007 -0.00028 -0.00038 -0.00058 0.00038 0.00016 -0.00003 -0.00025 -0.00007 0.00017 -0.00022 0.00002 0.00006 0.00019 -0.00010 0.00003 -0.00007 0.00014 -0.00040 -0.00019 2.44897 2.44929 2.63040 1.87540 2.59419 1.97432 2.63415 1.87531 2.59620 1.96636 3.10822 2.86875 2.86353 2.08981 2.87301 2.86152 2.08961 2.71011 2.66655 2.68890 2.66292 2.70229 2.67121 2.69915 2.65840 2.79912 2.70939 2.79056 2.72724 2.80820 2.70989 2.78072 2.72600 2.66780 2.06712 2.68097 2.07185 2.66393 2.07084 2.68468 2.06740 2.67870 2.67934 2.67777 2.67923 2.65495 2.06842 2.65678 2.07060 2.65995 2.06922 2.65283 2.06965 2.07461 2.06650 2.07475 2.06619 1.92062 1.85113 1.92028 1.85682 1.93950 1.90520 1.81160 1.99539 1.90189 1.90091 1.91312 1.94896 1.80136 1.99138 1.88981 1.90870 2.10649 2.07361 2.10183 2.08737 2.10101 2.09260 2.11883 2.06079 2.10290 2.07699 2.11464 2.08978 2.08616 2.06163 2.13261 2.12107 2.08456 2.07732 2.07993 2.06235 2.14002 2.12510 2.08441 2.07196 2.13622 2.07487 2.06976 2.12842 2.08744 2.06555 2.10304 2.08746 2.09267 2.09774 2.09282 2.09261 2.10429 2.08549 2.09332 2.09736 2.09377 2.09202 2.08453 2.09353 2.10504 2.11738 2.07267 2.09313 2.08308 2.09483 2.10522 2.11898 2.07050 2.09363 2.09585 2.09627 2.09098 2.11075 2.08920 2.08322 2.09332 2.10021 2.08963 2.11374 2.08464 2.08467 2.09779 2.08725 2.09813 2.08693 2.06716 2.12910 2.09826 2.08787 2.09702 2.08566 2.06809 2.12943 -3.14123 0.01416 0.01519 -3.12171 -3.08634 0.04358 -0.01424 3.13994 1.37176 -0.85253 -2.90094 -2.69491 1.36398 -0.68443 -0.66999 -2.89428 1.34049 1.70931 -1.37896 -0.45685 2.73806 -2.58810 0.60681 -1.75915 1.31101 0.42522 -2.78780 2.55701 -0.65601 -1.78384 1.31898 0.41648 -2.76389 2.54610 -0.63427 1.71528 -1.36206 -0.46613 2.73972 -2.58533 0.62051 0.18456 -3.03537 -3.01121 0.05204 3.04805 -0.08762 -0.04037 3.10714 -0.12924 3.03555 3.08344 -0.03496 -3.06092 0.08613 0.00902 -3.12711 -0.08129 3.10427 3.10000 0.00239 -3.10291 0.05261 0.00027 -3.12739 0.19210 -3.01314 -3.01281 0.06513 3.04356 -0.08977 -0.03331 3.11654 -3.07992 0.13596 0.14332 -2.92399 3.12962 -0.02587 -0.09252 3.03517 3.04827 -0.16495 -0.11642 2.95354 -3.10042 0.03642 0.06378 -3.08256 2.98658 -0.21936 -0.20104 2.87620 3.12334 -0.00651 0.02733 -3.10252 -3.04003 0.16436 0.16477 -2.91402 3.10235 -0.05200 -0.10095 3.02789 0.00099 -3.12749 3.13664 0.00816 0.01631 -3.13010 -3.13075 0.00604 0.00112 -3.13257 3.12872 -0.00497 -0.01292 -3.13722 3.12042 -0.00388 3.11515 -0.02110 -0.01248 3.13446 3.12531 -0.01509 -0.01165 3.13113 -3.12175 0.01077 0.00802 3.14054 3.13576 -0.00519 0.00657 -3.13439 0.02538 -3.12158 -3.12928 0.00694 -0.01475 3.12561 3.13164 -0.01119 -0.00525 -3.13772 3.12849 -0.00398 0.02616 -3.11609 -3.13272 0.00821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000030 0.009649 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.261806e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 19 19 20 20 21 21 22 22 23 24 25 26 27 27 28 28 29 29 30 30 31 32 33 34 17 18 23 49 24 50 25 51 26 52 8 9 10 35 11 12 36 13 19 14 20 15 21 16 22 17 23 17 24 18 25 18 26 27 37 28 38 29 39 30 40 31 32 33 34 31 41 32 42 33 43 34 44 45 46 47 48 1.296 1.2962 1.392 0.9924 1.3728 1.0448 1.394 0.9924 1.3739 1.0406 1.6451 1.518 1.5153 1.1059 1.5204 1.5144 1.1059 1.4342 1.4111 1.4229 1.4091 1.4301 1.4136 1.4284 1.4068 1.4813 1.4338 1.4768 1.4432 1.4861 1.4341 1.4715 1.4425 1.4118 1.0939 1.4188 1.0964 1.4097 1.0958 1.4207 1.0941 1.4176 1.4179 1.4171 1.4178 1.4049 1.0946 1.4059 1.0957 1.4076 1.095 1.4038 1.0952 1.0979 1.0936 1.0979 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 24 25 26 8 8 8 9 9 10 7 7 7 11 11 12 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 1 1 13 2 2 15 9 9 27 10 10 28 11 11 29 12 12 30 3 3 13 4 4 14 5 5 15 6 6 16 19 19 31 20 20 32 21 21 33 22 22 34 23 23 27 24 24 28 25 25 29 26 26 30 3 4 5 6 7 7 7 7 7 7 8 8 8 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 49 50 51 52 9 10 35 10 35 35 11 12 36 12 36 36 13 19 19 14 20 20 15 21 21 16 22 22 17 23 23 17 24 24 18 25 25 18 26 26 13 14 14 15 16 16 27 37 37 28 38 38 29 39 39 30 40 40 13 31 31 14 32 32 15 33 33 16 34 34 31 41 41 32 42 42 33 43 43 34 44 44 27 45 45 28 46 46 29 47 47 30 48 48 110.0431 106.0478 110.0235 106.3746 111.148 109.154 103.7894 114.3256 108.9671 108.9087 109.6022 111.6737 103.2117 114.0917 108.2915 109.3577 120.6957 118.8049 120.4281 119.595 120.3739 119.9033 121.4001 118.073 120.4882 118.9976 121.1729 119.7305 119.5251 118.1194 122.1976 121.5296 119.4349 119.0222 119.1712 118.1614 122.6164 121.7688 119.4291 118.7044 122.3968 118.8826 118.5834 121.9613 119.5975 118.3429 120.4936 119.602 119.9032 120.187 119.9096 119.9027 120.5667 119.4917 119.9369 120.1723 119.9559 119.87 119.4361 119.9482 120.6107 121.3132 118.7595 119.9267 119.3554 120.022 120.6192 121.4057 118.6333 119.9569 120.0843 120.1057 119.806 120.941 119.6984 119.3601 119.9403 120.3331 119.7251 121.1094 119.4406 119.4429 120.1964 119.5881 120.2148 119.57 118.4383 121.9916 120.2229 119.6262 120.1489 119.4975 118.4931 122.0093 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 49 49 50 50 51 51 52 52 9 9 9 10 10 10 35 35 35 8 8 10 10 35 35 8 8 9 9 35 35 7 7 12 12 36 36 7 7 11 11 36 36 7 7 19 19 7 7 13 13 7 7 20 20 7 7 14 14 8 8 21 21 8 8 15 15 8 8 22 22 8 8 16 16 9 9 23 23 9 9 17 17 10 10 24 24 10 10 17 17 11 11 25 25 11 11 18 18 12 12 26 26 12 12 18 18 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 3 3 13 13 4 4 14 14 5 5 15 15 6 6 16 16 19 19 41 41 20 20 42 42 21 21 43 43 22 22 44 3 3 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 23 23 24 24 25 25 26 26 8 8 8 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 19 19 19 19 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 17 17 17 17 24 24 24 24 18 18 18 18 25 25 25 25 18 18 18 18 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 13 31 14 32 15 33 16 34 11 12 36 11 12 36 11 12 36 13 19 13 19 13 19 14 20 14 20 14 20 15 21 15 21 15 21 16 22 16 22 16 22 17 23 17 23 27 37 27 37 17 24 17 24 28 38 28 38 18 25 18 25 29 39 29 39 18 26 18 26 30 40 30 40 1 14 1 14 3 31 3 31 1 13 1 13 4 32 4 32 2 16 2 16 5 33 5 33 2 15 2 15 6 34 6 34 31 41 31 41 32 42 32 42 33 43 33 43 34 44 34 44 27 45 27 45 28 46 28 46 29 47 29 47 30 48 30 48 23 45 23 45 24 46 24 46 25 47 25 47 26 48 26 -179.9958 0.8134 0.8291 -178.8902 -176.8301 2.5032 -0.8768 179.8621 78.5378 -48.8932 -166.2594 -154.4554 78.1136 -39.2526 -38.4485 -165.8795 76.7543 97.9402 -79.0027 -26.181 156.8761 -148.2823 34.7748 -100.7995 75.0889 24.3805 -159.7311 146.5137 -37.5979 -102.1647 75.583 23.8993 -158.3529 145.9197 -36.3326 98.2551 -78.1155 -26.7158 156.9136 -148.1483 35.4812 10.5519 -173.915 -172.5549 2.9782 174.6342 -4.966 -2.3172 178.0827 -7.4053 173.933 176.6868 -1.975 -175.3798 4.9281 0.4959 -179.1962 -4.7005 177.8284 177.6057 0.1346 -177.761 3.0341 0.0082 -179.1968 10.9971 -172.6463 -172.579 3.7777 174.4151 -5.0995 -1.9292 178.5562 -176.479 7.8289 8.1769 -167.5151 179.3313 -1.4833 -5.2621 173.9232 174.6755 -9.4784 -6.6574 169.1887 -177.6484 2.0676 3.6561 -176.6279 171.0759 -12.547 -11.5712 164.8059 178.9652 -0.3641 1.5869 -177.7424 -174.1129 9.4219 9.5049 -166.9604 177.7227 -3.0258 -5.8086 173.4428 0.0735 -179.1989 179.6724 0.4 0.9394 -179.3452 -179.3685 0.347 0.0744 -179.4821 179.2758 -0.2807 -0.745 -179.7729 178.77 -0.2579 178.4802 -1.2262 -0.701 179.5926 179.0589 -0.8598 -0.6643 179.417 -178.8713 0.6163 0.4535 179.9411 179.67 -0.2818 0.398 -179.5538 1.4327 -178.8627 -179.2927 0.4118 -0.8412 179.0744 179.4423 -0.642 -0.3042 -179.7891 179.255 -0.2299 1.503 -178.5469 -179.4691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 432.29599999999965 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0.02668 -0.02594 -0.05501 -0.03131 -0.05079 0.03433 -0.03642 0.00553 0.00394 0.02889 -0.10332 0.02130 0.11663 0.04914 0.01975 0.06821 -0.01618 -0.02882 0.00681 -0.08798 0.01333 -0.03348 0.04672 -0.05379 -0.00375 0.03708 0.02012 -0.16927 0.04634 -0.10741 0.02052 0.07728 0.16469 0.10067 -0.02972 0.00851 0.17836 -0.07413 -0.06438 0.09980 0.07869 0.09876 -0.12754 0.13314 -0.11373 0.17075 0.03270 -0.11235 0.14620 -0.05025 -0.17413 -0.08124 0.07404 0.20090 -0.02831 0.25338 -0.05771 -0.44923 -0.34072 0.16122 0.10174 -0.75527 0.12489 -0.38662 -0.16640 -0.07722 -0.03306 -0.34988 0.07315 -0.24173 -0.06422 -0.01653 -0.11447 -0.18095 -0.11211 -0.04511 -0.00473 -0.19450 0.11527 0.00955 -0.03555 0.08482 -0.11348 0.04149 0.01359 -0.06273 0.00621 -0.04756 -0.03614 0.06897 0.05125 0.04205 -0.01158 0.22902 -0.53448 -0.31893 0.00534 -0.15347 -0.00124 -0.00147 -0.00015 -0.00214 0.00123 0.00003 0.00203 -0.00023 -0.00345 -0.00336 0.00738 -0.00291 -0.00451 0.00554 -0.00244 -0.00080 0.00100 -0.00099 -0.00053 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-0.04164 0.01012 -0.01969 -0.00312 0.01004 0.01255 -0.01062 0.00864 -0.00388 0.00614 -0.00301 -0.01938 0.02800 -0.01342 0.01796 -0.03886 0.01824 0.01684 0.01295 0.00522 0.00820 0.00994 -0.02334 0.03305 -0.06774 0.00691 -0.01185 0.02870 0.00358 -0.18964 0.08039 -0.03936 0.32385 -0.21389 0.06433 -0.20848 -0.02294 -0.28720 -0.15400 0.54357 -0.21758 -0.42046 -0.29247 -0.14235 0.09049 -0.18386 0.18850 0.30477 -0.02831 0.07816 -0.09334 -0.65672 -0.05506 0.12830 -0.46462 -0.23823 0.51410 0.25912 -0.77648 0.09057 -0.01628 -0.04253 -0.32397 0.13456 0.54272 0.00631 -0.05935 -0.24718 0.08494 -0.49127 -0.25605 0.34802 -0.11953 0.00472 -0.44936 -0.10834 -0.37398 -0.05985 0.12891 -0.00324 0.40304 0.29108 0.08558 -0.00699 0.11765 0.02297 0.11479 -0.22589 -0.12272 -0.08780 -0.22283 0.09639 0.21480 0.09055 -0.08766 -0.12579 -0.18000 -0.23802 0.03207 0.05192 0.18312 0.10773 0.44395 0.14276 0.36878 -0.27379 0.34266 0.36134 0.17942 0.00052 0.21379 -0.04795 0.29754 -0.15656 -0.17251 0.22554 0.19562 0.25905 -0.04864 -0.28557 0.23712 0.00748 0.24058 -0.01212 0.23109 -0.06551 0.07765 -0.31324 -0.00975 0.41438 0.31464 0.23507 0.25766 -0.06957 0.15262 0.30549 0.00217 0.24944 -0.27227 0.02424 0.28276 0.14414 -0.31963 0.13654 0.08636 0.20162 0.29411 0.04355 0.25075 0.30012 -0.20673 -0.15127 0.51482 -0.04583 -0.06982 -0.16494 -0.03441 -0.45618 0.18417 0.07646 0.12186 0.09989 -0.06861 -0.15285 0.02113 0.13502 0.09329 0.06041 0.00451 0.24284 -0.12907 -0.07649 -0.02137 -0.02307 -0.68044 0.05073 -0.11063 -0.11981 -0.46469 -0.08336 -0.19668 0.36305 0.08902 -0.01868 -0.13976 -0.00549 0.29967 0.41501 0.21404 -0.12648 -0.00874 0.34526 0.16807 0.06177 -0.85465 -1.87282 0.56282 0.03878 0.55643 1.01712 -0.17418 1.11718 -0.65096 1.67599 -0.92339 0.49582 0.37463 -0.34310 0.63777 0.47850 0.71509 0.06907 0.46560 0.11567 -0.00033 -0.40711 0.00629 0.36267 0.04089 -0.10115 -0.15516 -0.41766 0.03842 -0.38757 0.35891 0.09357 -0.51666 0.19166 -0.09548 -0.32662 -0.04576 0.01975 0.22740 -0.03390 -0.01897 -0.16342 0.24056 0.16515 -0.23865 0.37108 -0.00503 0.01516 -0.02384 -0.00522 0.00202 0.00340 -0.00456 -0.01381 0.00953 0.00949 -0.04898 0.02521 0.01133 0.00685 0.02686 0.01592 0.00637 -0.00811 0.00228 -0.00194 0.01274 -0.02752 0.01384 -0.01617 -0.00849 0.01407 0.03307 0.04561 -0.00931 0.00854 0.01204 -0.02410 -0.00304 0.02441 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 34 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 4.7744 -0.9142 -4.7809 6.8182 -197.3953 -175.9868 -187.8796 -23.0148 -16.2437 -11.0108 -10.3081 11.1005 -0.7924 -23.0148 -16.2437 -11.0108 250.6182 -53.2267 -43.4352 -7.3751 3.5112 -71.2422 -7.8680 -28.6684 45.5126 15.3940 -8202.8669 -3445.3416 -3150.1419 -425.7183 -286.6401 -92.8818 -262.9609 -185.9927 -71.3794 -2037.3021 -1924.6586 -1007.7296 45.2583 4.6703 -38.9717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432.29599999999965 AuxInfo=1/0/N:27,28,29,30,19,20,21,22,31,32,33,34,9,10,11,12,23,24,25,26,7,8,13,14,15,16,17,18,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28)(29,30,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.3,26.3,27.3,28.3,33.1,34.1/rA:52O1O1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s9;s10;s11;s12;s1s13s14;s2s15s16;s9;s10;s11;s12;s3s13;s4s14;s5s15;s6s16;s19;s20;s21;s22;s23s27;s24s28;s25s29;s26s30;s7;s8;s19;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1943714 0.1169838 0.0995639 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= 363 363 363 363 363 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 151194 LenC2= 24835 LenP2D= 77061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 1.55D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 355 356 356 356 356 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1526.60845664370 -1526.78532208270 -0.176865439001 -1526.94713451176 -0.161812429060 -1525.58105641792 1.366078093835 -1526.98844378793 -1.407387370008 -1527.12379551797 -0.135351730039 -1527.12699183890 -0.003196320932 -1527.12764810958 -0.000656270678 -1527.12782267605 -0.000174566475 -1527.12784359663 -0.000020920575 -1527.12824798229 -0.000404385665 -1527.12824842607 -0.000000443776 -1527.12824839581 0.000000030264 -1527.12824922295 -0.000000827145 -1527.12824928889 -0.000000065937 -1527.12824929131 -0.000000002420 -1527.12824929203 -0.000000000723 -1527.12824929199 0.000000000038 -1527.12824929203 -0.000000000035 -1527.12824929 19 1.522513289706e+03 -1.076275713415e+04 4.114489822547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2538978300. IVT= 448046 IEndB= 448046 NGot= 2818572288 MDV= 306385117 LenX= 306385117 LenY= 306243300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87840644e+00 -3.59685585e-01 -1.88095898e+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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 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 -0.067150106 -0.044063663 0.027534666 0.050309632 -0.023425432 0.064095132 -0.028811301 0.001500129 -0.001922864 -0.024078423 0.023671970 -0.003946822 0.001616281 0.000979285 0.030109671 -0.011871925 0.019311836 0.025227605 -0.015950056 -0.006708942 0.001496134 0.027269465 0.009679174 0.003525623 0.004676533 0.002950418 0.002798557 0.002772578 0.010025917 -0.010585289 0.006548824 0.014979711 -0.015620505 -0.012316390 0.008901767 -0.006863064 -0.022594375 0.019197032 -0.001093315 0.021665415 -0.014833207 0.007933210 0.003745038 0.022502043 0.019480855 0.013290769 -0.013284330 -0.019206273 0.050597392 0.034628121 -0.024070628 -0.042474134 0.020516948 -0.045934576 -0.000377852 -0.044580628 -0.034211796 0.000016400 -0.004515816 -0.018325070 -0.013429649 0.005216912 -0.001656763 0.005351948 0.015470246 -0.000377067 0.012975305 -0.008345418 0.008319261 -0.014204229 0.005086262 0.002354332 0.006389403 0.000655330 -0.013403811 -0.000869898 0.005147873 0.012514904 -0.004252414 -0.014156026 0.008651548 -0.003787234 -0.000042218 -0.003488424 0.001860517 -0.002602693 -0.007749842 0.003793047 0.001242468 0.007708605 0.019224713 0.001421777 0.007892814 -0.012297086 0.013924290 -0.003327897 0.001523629 -0.003428262 -0.016235996 -0.011768603 0.007801338 0.013878330 0.004914191 0.000580987 -0.009086203 -0.009621407 -0.000345091 -0.006996212 0.003307939 0.016242023 0.004589175 0.007473901 0.000581945 -0.000074139 -0.004887732 0.001936529 -0.003457351 -0.005890782 -0.006091597 -0.011253503 0.005862381 0.000441853 0.001188715 -0.001488591 0.005497986 -0.002177269 0.001676188 -0.000915984 -0.005845295 -0.004594280 0.003289380 0.001270975 -0.000757715 -0.006398472 0.005754218 -0.005779001 -0.001736049 0.002583346 0.007467781 -0.002971620 -0.000080235 0.003360066 -0.000518391 0.005948852 0.005475107 -0.012232638 0.010913938 0.009898586 -0.032219268 0.007557796 0.015047138 -0.005665855 -0.005825733 0.021143017 -0.024299951 -0.010512322 0.067150106 0.016714899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1527.23322513457 -1527.23327574330 -0.000050608729 -1527.23326790717 0.000007836129 -1527.23327669456 -0.000008787384 -1527.23327703957 -0.000000345017 -1527.23327706379 -0.000000024218 -1527.23327706727 -0.000000003476 -1527.23327706790 -0.000000000631 -1527.23327706805 -0.000000000147 -1527.23327706795 0.000000000098 -1527.23327707 10 1.519943880732e+03 -1.069423912903e+04 4.081763483001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2538978300. IVT= 448046 IEndB= 448046 NGot= 2818572288 MDV= 306385117 LenX= 306385117 LenY= 306243300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811303 -18.804118 -18.769501 -18.769302 -18.759363 -18.757529 -9.997473 -9.997036 -9.995409 -9.990329 -9.975624 -9.973670 -9.945011 -9.942575 -9.942467 -9.939137 -9.938650 -9.937321 -9.932981 -9.932459 -9.932125 -9.929677 -9.928182 -9.923916 -9.923704 -9.923013 -9.922306 -9.920721 -9.916203 -9.914763 -9.911532 -9.908440 -9.905162 -9.904438 -0.994855 -0.988296 -0.970296 -0.970148 -0.937307 -0.936275 -0.822639 -0.805617 -0.787660 -0.785585 -0.751102 -0.731888 -0.716319 -0.702616 -0.692888 -0.691978 -0.685938 -0.682366 -0.653516 -0.623632 -0.603396 -0.600728 -0.586244 -0.582136 -0.566296 -0.559506 -0.543987 -0.538679 -0.519302 -0.513803 -0.503862 -0.493938 -0.477798 -0.472606 -0.467822 -0.465647 -0.451739 -0.446537 -0.435552 -0.432312 -0.423285 -0.422477 -0.417434 -0.411633 -0.408215 -0.394829 -0.392103 -0.388283 -0.381922 -0.379259 -0.375751 -0.370469 -0.368094 -0.366117 -0.364670 -0.352981 -0.349572 -0.346784 -0.344291 -0.341833 -0.338589 -0.332250 -0.328785 -0.321614 -0.320361 -0.313266 -0.309321 -0.306070 -0.301297 -0.296525 -0.291573 -0.286733 -0.285846 -0.251715 -0.242945 -0.236718 -0.231677 -0.221212 -0.211320 -0.209094 -0.207075 -0.201411 -0.194180 -0.114613 -0.103061 -0.064756 -0.055329 -0.053007 -0.040803 -0.037141 -0.026063 0.003273 0.005448 0.017886 0.026109 0.061277 0.075227 0.076300 0.081261 0.084789 0.087814 0.093530 0.100683 0.102731 0.109472 0.111121 0.114945 0.121082 0.130123 0.133438 0.135356 0.137485 0.141970 0.142492 0.148212 0.158716 0.160824 0.168554 0.175217 0.178031 0.183622 0.188524 0.190799 0.193645 0.200849 0.208735 0.211331 0.211900 0.214715 0.224584 0.225958 0.229318 0.234479 0.241524 0.243458 0.246869 0.249863 0.254329 0.259824 0.262650 0.266646 0.270848 0.275305 0.279619 0.282533 0.294660 0.298692 0.301742 0.306803 0.311877 0.314879 0.317629 0.323271 0.324930 0.333016 0.333736 0.336177 0.338008 0.343705 0.345010 0.349402 0.353580 0.354793 0.356266 0.361923 0.364490 0.366687 0.369594 0.370571 0.375595 0.377659 0.380598 0.381489 0.384924 0.388247 0.391880 0.397241 0.399711 0.404882 0.412221 0.414103 0.419350 0.431816 0.433226 0.437171 0.437665 0.443625 0.450744 0.460008 0.460590 0.466883 0.476303 0.481089 0.483879 0.486813 0.494519 0.498533 0.501418 0.507039 0.510950 0.516119 0.524806 0.533616 0.536391 0.544548 0.553053 0.560717 0.571493 0.575634 0.576153 0.585174 0.590322 0.601129 0.603745 0.608012 0.616767 0.622274 0.624608 0.634243 0.634938 0.639594 0.643630 0.665035 0.668150 0.676228 0.681580 0.693615 0.699672 0.704679 0.712923 0.717621 0.724387 0.730986 0.735234 0.747714 0.756751 0.759613 0.769391 0.779581 0.787217 0.803429 0.807379 0.815485 0.824431 0.826909 0.844485 0.858706 0.859537 0.868490 0.872969 0.881454 0.892879 0.895975 0.906751 0.913367 0.928060 0.936312 0.942364 0.951901 0.967740 0.975486 0.979097 0.984603 0.990773 0.999520 1.011341 1.024053 1.034347 1.041094 1.062349 1.069025 1.080318 1.091324 1.116087 1.127092 1.129893 1.135313 1.148890 1.155337 1.164187 1.180572 1.195297 1.203082 1.208664 1.213732 1.221894 1.236220 1.247771 1.255124 1.268059 1.285825 1.289521 1.299070 1.325520 1.346402 1.349028 1.404504 1.432220 1.440565 1.485549 1.500496 1.515952 1.713564 1.715833 1.724028 1.747154 1.797713 1.801224 22.237148 22.313939 22.436927 22.441872 22.521932 22.526745 22.550536 22.566775 22.575979 22.579198 22.609204 22.612294 22.638547 22.643192 22.653476 22.666432 22.690721 22.697254 22.702685 22.709706 22.717587 22.736719 22.741910 22.764358 22.779955 22.796590 22.800998 22.824326 41.505529 41.515538 41.556755 41.559069 41.568621 41.571588 29.116234 29.116141 29.115764 29.115771 29.116678 29.116549 15.955664 15.954241 15.954207 15.955543 15.955348 15.955269 15.953364 15.955358 15.955769 15.952057 15.953287 15.955376 15.952850 15.951994 15.954040 15.952889 15.955175 15.953553 15.953900 15.951145 15.955795 15.951084 15.955530 15.953243 15.953846 15.954055 15.953437 15.953946 2.562828 2.559982 2.445123 2.445970 2.699832 2.700236 1.458935 1.553302 1.547627 1.554488 1.528350 1.586821 1.689646 1.743383 1.658836 1.665666 1.744755 1.751536 1.705905 1.701295 1.629469 1.602751 1.493290 1.502275 1.699085 1.712355 1.658908 1.623680 1.570375 1.609182 1.474431 1.384106 1.484312 1.547067 1.579639 1.574275 1.447842 1.444699 1.320831 1.326661 1.388308 1.371288 1.363241 1.509353 1.412412 1.375161 1.483697 1.359295 1.834973 1.833576 1.365129 1.360077 1.355436 1.465023 1.405828 1.569518 1.557921 1.544714 1.503712 1.661669 1.567480 1.621160 1.650398 1.878150 1.831602 1.843814 1.931612 1.524265 1.551945 1.804491 2.106385 1.752657 1.474058 1.406612 1.326956 1.434160 1.381784 1.655041 1.672717 2.512608 2.537302 1.693619 1.693938 1.809377 1.873579 1.537373 1.493776 1.484619 1.615747 1.659286 1.687191 1.704727 1.702638 1.514294 1.518788 1.233297 1.655526 1.544682 1.657881 1.606371 1.648532 1.648804 1.748724 1.492593 1.523396 1.363017 1.400455 1.526316 1.408415 1.731271 1.783735 1.328284 1.435036 1.688515 1.565673 1.871661 1.784995 1.627004 1.583819 1.938399 1.571175 1.834970 1.918252 1.824011 1.624375 1.468668 1.865319 1.542712 1.353566 1.495522 1.584855 1.646205 1.665338 1.472157 1.520055 1.319237 1.661181 1.512183 1.627146 1.560621 1.577355 1.554553 1.853041 1.492148 1.866969 1.709174 1.647547 1.617248 1.719296 1.820370 1.831862 2.015867 1.954160 1.726362 2.155956 1.946228 1.764980 1.762854 1.678972 1.712584 1.845155 1.843597 1.868803 2.045504 1.957949 1.766667 1.808975 1.940790 1.891769 1.905909 1.673650 1.730758 1.815564 1.652176 1.908509 1.859632 1.943040 2.135584 1.980033 2.259056 2.198850 1.683616 2.146456 1.940341 1.975074 2.475317 1.942112 1.987686 1.921232 1.949011 1.818891 2.038178 2.024496 2.218631 2.175026 2.105362 2.114751 2.343806 2.281640 2.103508 2.086070 2.319504 2.190167 2.103806 2.465586 1.882748 2.064091 2.054216 2.148850 1.962692 2.179707 2.519873 2.752386 2.758074 2.683518 2.501251 2.539383 2.628623 2.771449 2.511138 2.646073 2.473962 2.426862 2.623994 2.336221 2.666612 2.474715 2.214729 2.513357 2.628739 2.505494 2.433658 2.476923 2.600000 2.474190 2.348896 2.449633 2.399507 2.526862 2.445520 2.324563 2.545715 2.427265 2.408875 2.495428 2.499581 2.766636 2.369714 2.422861 2.482672 2.375685 2.812184 2.636776 2.745147 2.748562 2.684374 2.805576 2.843398 2.811620 2.817813 2.937347 2.815441 2.895469 2.850859 2.586424 2.675420 2.616825 2.752837 2.752166 2.834445 2.776700 2.861759 2.963246 2.983465 2.677337 2.900682 2.795358 2.827601 2.756601 2.792216 2.929678 2.989145 3.049775 2.886020 3.090065 2.910544 3.001527 3.008241 3.003680 2.899696 2.947654 3.173769 3.085287 3.164734 3.333625 3.236544 2.896060 2.991091 2.946316 3.063472 3.330980 3.107004 5.281201 5.248076 5.068799 5.086540 5.153443 5.167430 57.413852 57.407508 57.407330 57.407710 57.409987 57.408699 57.404960 57.406335 57.408819 57.410692 57.405562 57.404808 57.402536 57.410421 57.411081 57.404275 57.402152 57.391806 57.395511 57.399855 57.400504 57.392651 57.399599 57.395309 57.389769 57.388604 57.392553 57.392113 105.845504 105.845334 105.843691 105.843670 105.842732 105.842793 1.519943880732D+03 PT27416.500S Mon Sep 4 11:43:17 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13240 0.85926 0.96396 0.86630 1.18399 1.19149 1.04313 0.29766 0.34508 0.35184 1.13238 0.85926 0.96110 0.87768 1.15694 1.07526 1.18996 0.32889 0.36005 0.29636 1.13227 0.85941 0.95321 0.88065 1.18989 1.11513 1.16874 0.38443 0.31060 0.36917 1.13220 0.85952 0.94454 0.87519 1.15849 1.15001 1.18725 0.38060 0.30152 0.40289 1.13227 0.85941 0.95264 0.88108 1.02764 1.25515 1.19210 0.21981 0.45903 0.38797 1.13219 0.85953 0.94427 0.87454 1.08078 1.25024 1.16557 0.25635 0.44372 0.38537 1.17422 0.81379 0.71919 0.67388 0.87230 0.87428 0.92318 0.06729 0.12054 0.22512 1.17419 0.81377 0.71292 0.73203 0.86847 0.89686 0.90995 0.08379 0.17844 0.16581 1.17434 0.81361 0.75338 0.41035 0.93556 0.85161 0.81246 -0.15383 0.05176 -0.04665 1.17434 0.81364 0.75538 0.39027 0.89981 0.89358 0.80908 -0.19994 -0.08907 -0.01703 1.17435 0.81359 0.75294 0.39498 0.89388 0.77189 0.93223 -0.22583 0.14623 -0.22479 1.17432 0.81363 0.75258 0.40031 0.88722 0.83162 0.88980 -0.05726 0.09373 -0.23426 1.17419 0.81368 0.74427 0.47569 0.92081 0.87910 0.86816 -0.00691 0.05407 0.14040 1.17416 0.81370 0.74129 0.47439 0.91977 0.89954 0.85917 -0.02648 0.10093 0.17496 1.17421 0.81355 0.74549 0.45201 0.90276 0.83491 0.92389 -0.05733 0.20699 -0.04513 1.17416 0.81368 0.74175 0.45949 0.89478 0.86527 0.91823 0.11727 0.14689 -0.06098 1.17446 0.81351 0.78458 0.36741 0.90838 0.87657 0.74893 0.05447 0.14317 0.16800 1.17446 0.81343 0.78122 0.41015 0.84618 0.77600 0.90892 0.13491 0.11804 0.08331 1.17426 0.81372 0.74355 0.52471 0.92203 0.85549 0.88279 0.03553 0.16758 0.12479 1.17426 0.81391 0.74285 0.54483 0.92917 0.89705 0.83598 0.12670 0.16884 0.24103 1.17428 0.81398 0.74423 0.55452 0.91267 0.81497 0.92929 0.19182 0.23176 0.13472 1.17427 0.81385 0.74986 0.53197 0.88550 0.84068 0.93568 0.16057 0.16933 0.09967 1.17436 0.81374 0.77581 0.30935 0.87559 0.85568 0.83547 0.02227 0.04003 0.08423 1.17438 0.81377 0.77500 0.30898 0.85895 0.90221 0.80321 0.06757 0.04755 0.13573 1.17433 0.81374 0.77102 0.31847 0.87258 0.82328 0.87990 -0.00581 0.16341 0.01761 1.17437 0.81379 0.77457 0.29122 0.85032 0.85432 0.86238 0.06708 0.12352 0.07135 1.17438 0.81393 0.75716 0.53246 0.94916 0.84460 0.82224 0.14416 0.13743 0.11931 1.17438 0.81405 0.75398 0.52796 0.91910 0.90945 0.79584 -0.03028 0.17838 0.20136 1.17439 0.81405 0.75691 0.52325 0.90232 0.76971 0.94841 0.01878 0.19829 0.11754 1.17439 0.81401 0.75602 0.53311 0.87985 0.81809 0.92305 0.15895 0.20812 0.01047 1.17427 0.81402 0.74409 0.55176 0.91632 0.88631 0.86028 0.06203 0.22898 0.24229 1.17429 0.81404 0.74898 0.54678 0.94430 0.88635 0.82318 0.15317 0.10798 0.17873 1.17426 0.81404 0.74312 0.56267 0.91788 0.83226 0.91509 0.18942 0.25772 0.06785 1.17429 0.81403 0.74830 0.55663 0.87670 0.83553 0.94178 0.09969 0.18966 0.16120 0.51285 0.19213 0.51793 0.21546 0.51732 0.24440 0.52474 0.20183 0.52082 0.21705 0.52566 0.19155 0.51913 0.23784 0.52057 0.24210 0.51942 0.24483 0.52045 0.24108 0.51805 0.25558 0.51438 0.22319 0.51784 0.25553 0.51485 0.22403 0.49328 0.14553 0.47073 0.14191 0.49413 0.14741 0.47158 0.14272 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 O O O O O O C C C C C C C C 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 -0.235119 -0.237878 -0.363492 -0.392208 -0.367099 -0.392571 -0.463786 -0.536220 0.397416 0.569946 0.570539 0.448284 -0.063445 -0.131439 0.048653 -0.070545 -0.039484 -0.046622 -0.244454 -0.474647 -0.502237 -0.361392 0.213468 0.112647 0.171462 0.117094 -0.294833 -0.244194 -0.223634 -0.276068 -0.480353 -0.377801 -0.474295 -0.397802 0.295026 0.266610 0.238286 0.273424 0.262132 0.282785 0.243033 0.237329 0.235750 0.238474 0.226369 0.262433 0.226628 0.261116 0.361193 0.387361 0.358462 0.385701 0.00000 -18.75753 -9.99747 -9.99704 -9.99541 -9.99033 -9.97562 -9.97367 -9.94501 -9.94257 -9.94247 -9.93914 -9.93865 -9.93732 -9.93298 -9.93246 -9.93212 -9.92968 -9.92818 -9.92392 -9.92370 -9.92301 -9.92231 -9.92072 -9.91620 -9.91476 -9.91153 -9.90844 -9.90516 -9.90444 -0.99485 -0.98830 -0.97030 -0.97015 -0.93731 -0.93627 -0.82264 -0.80562 -0.78766 -0.78558 -0.75110 -0.73189 -0.71632 -0.70262 -0.69289 -0.69198 -0.68594 -0.68237 -0.65352 -0.62363 -0.60340 -0.60073 -0.58624 -0.58214 -0.56630 -0.55951 -0.54399 -0.53868 -0.51930 -0.51380 -0.50386 -0.49394 -0.47780 -0.47261 -0.46782 -0.46565 -0.45174 -0.44654 -0.43555 -0.43231 -0.42328 -0.42248 -0.41743 -0.41163 -0.40822 -0.39483 -0.39210 -0.38828 -0.38192 -0.37926 -0.37575 -0.37047 -0.36809 -0.36612 -0.36467 -0.35298 -0.34957 -0.34678 -0.34429 -0.34183 -0.33859 -0.33225 -0.32878 -0.32161 -0.32036 -0.31327 -0.30932 -0.30607 -0.30130 -0.29653 -0.29157 -0.28673 -0.28585 -0.25171 -0.24294 -0.23672 -0.23168 -0.22121 -0.21132 -0.20909 -0.20708 -0.20141 -0.19418 -0.11461 -0.10306 -0.06476 -0.05533 -0.05301 -0.04080 -0.03714 -0.02606 0.00327 0.00545 0.01789 0.02611 0.06128 0.07523 0.07630 0.08126 0.08479 0.08781 0.09353 0.10068 0.10273 0.10947 0.11112 0.11495 0.12108 0.13012 0.13344 0.13536 0.13749 0.14197 0.14249 0.14821 0.15872 0.16082 0.16855 0.17522 0.17803 0.18362 0.18852 0.19080 0.19364 0.20085 0.20873 0.21133 0.21190 0.21472 0.22458 0.22596 0.22932 0.23448 0.24152 0.24346 0.24687 0.24986 0.25433 0.25982 0.26265 0.26665 0.27085 0.27530 0.27962 0.28253 0.29466 0.29869 0.30174 0.30680 0.31188 0.31488 0.31763 0.32327 0.32493 0.33302 0.33374 0.33618 0.33801 0.34370 0.34501 0.34940 0.35358 0.35479 0.35627 0.36192 0.36449 0.36669 0.36959 0.37057 0.37559 0.37766 0.38060 0.38149 0.38492 0.38825 0.39188 0.39724 0.39971 0.40488 0.41222 0.41410 0.41935 0.43182 0.43323 0.43717 0.43766 0.44363 0.45074 0.46001 0.46059 0.46688 0.47630 0.48109 0.48388 0.48681 0.49452 0.49853 0.50142 0.50704 0.51095 0.51612 0.52481 0.53362 0.53639 0.54455 0.55305 0.56072 0.57149 0.57563 0.57615 0.58517 0.59032 0.60113 0.60374 0.60801 0.61677 0.62227 0.62461 0.63424 0.63494 0.63959 0.64363 0.66503 0.66815 0.67623 0.68158 0.69361 0.69967 0.70468 0.71292 0.71762 0.72439 0.73099 0.73523 0.74771 0.75675 0.75961 0.76939 0.77958 0.78722 0.80343 0.80738 0.81548 0.82443 0.82691 0.84448 0.85871 0.85954 0.86849 0.87297 0.88145 0.89288 0.89598 0.90675 0.91337 0.92806 0.93631 0.94236 0.95190 0.96774 0.97549 0.97910 0.98460 0.99077 0.99952 1.01134 1.02405 1.03435 1.04109 1.06235 1.06903 1.08032 1.09132 1.11609 1.12709 1.12989 1.13531 1.14889 1.15534 1.16419 1.18057 1.19530 1.20308 1.20866 1.21373 1.22189 1.23622 1.24777 1.25512 1.26806 1.28582 1.28952 1.29907 1.32552 1.34640 1.34903 1.40450 1.43222 1.44056 1.48555 1.50050 1.51595 1.71356 1.71583 1.72403 1.74715 1.79771 1.80122 22.23715 22.31394 22.43693 22.44187 22.52193 22.52675 22.55054 22.56678 22.57598 22.57920 22.60920 22.61229 22.63855 22.64319 22.65348 22.66643 22.69072 22.69725 22.70269 22.70971 22.71759 22.73672 22.74191 22.76436 22.77996 22.79659 22.80100 22.82433 41.50553 41.51554 41.55676 41.55907 41.56862 41.57159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81130 -18.80412 -18.76950 -18.76930 -18.75936 -18.75753 -9.99747 -9.99704 -9.99541 -9.99033 -9.97562 -9.97367 -9.94501 -9.94257 -9.94247 -9.93914 -9.93865 -9.93732 -9.93298 -9.93246 -9.93212 -9.92968 -9.92818 -9.92392 -9.92370 -9.92301 -9.92231 -9.92072 -9.91620 -9.91476 -9.91153 -9.90844 -9.90516 -9.90444 -0.99485 -0.98830 -0.97030 -0.97015 -0.93731 -0.93627 -0.82264 -0.80562 -0.78766 -0.78558 -0.75110 -0.73189 -0.71632 -0.70262 -0.69289 -0.69198 -0.68594 -0.68237 -0.65352 -0.62363 -0.60340 -0.60073 -0.58624 -0.58214 -0.56630 -0.55951 -0.54399 -0.53868 -0.51930 -0.51380 -0.50386 -0.49394 -0.47780 -0.47261 -0.46782 -0.46565 -0.45174 -0.44654 -0.43555 -0.43231 -0.42328 -0.42248 -0.41743 -0.41163 -0.40822 -0.39483 -0.39210 -0.38828 -0.38192 -0.37926 -0.37575 -0.37047 -0.36809 -0.36612 -0.36467 -0.35298 -0.34957 -0.34678 -0.34429 -0.34183 -0.33859 -0.33225 -0.32878 -0.32161 -0.32036 -0.31327 -0.30932 -0.30607 -0.30130 -0.29653 -0.29157 -0.28673 -0.28585 -0.25171 -0.24294 -0.23672 -0.23168 -0.22121 -0.21132 -0.20909 -0.20708 -0.20141 -0.19418 -0.11461 -0.10306 -0.06476 -0.05533 -0.05301 -0.04080 -0.03714 -0.02606 0.00327 0.00545 0.01789 0.02611 0.06128 0.07523 0.07630 0.08126 0.08479 0.08781 0.09353 0.10068 0.10273 0.10947 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13248 0.85920 0.96329 0.90073 1.11937 1.13625 1.12430 0.32128 0.41445 0.32648 1.13249 0.85921 0.96303 0.90167 1.17615 1.04270 1.16037 0.36827 0.38052 0.31927 1.13235 0.85934 0.95667 0.89705 1.19548 1.18629 1.06214 0.41590 0.38201 0.28394 1.13230 0.85942 0.94812 0.89790 1.17318 1.22120 1.05946 0.39329 0.45647 0.25472 1.13235 0.85934 0.95646 0.89754 0.99300 1.27710 1.17343 0.20162 0.49176 0.39003 1.13230 0.85942 0.94829 0.89659 1.09131 1.19520 1.16805 0.29614 0.42522 0.38475 1.17431 0.81375 0.71545 0.75165 0.86941 0.84359 0.91126 0.09306 0.11647 0.24161 1.17432 0.81374 0.71535 0.75168 0.86074 0.86098 0.90249 0.08740 0.19368 0.16201 1.17438 0.81368 0.75246 0.44650 0.88202 0.84470 0.85415 -0.08070 0.04042 -0.22662 1.17437 0.81368 0.75260 0.42770 0.88883 0.80212 0.89795 -0.22751 0.11987 -0.19143 1.17440 0.81368 0.75331 0.44178 0.89497 0.75816 0.92363 -0.23688 0.13996 -0.19279 1.17436 0.81369 0.75147 0.43372 0.89038 0.80804 0.89359 -0.08771 0.06740 -0.24275 1.17426 0.81371 0.74177 0.51113 0.88879 0.86154 0.88238 0.05649 0.07397 -0.07352 1.17422 0.81375 0.73839 0.49774 0.89941 0.85264 0.89263 -0.01493 0.21862 0.03223 1.17427 0.81371 0.74317 0.49668 0.89565 0.82797 0.90514 -0.06431 0.19869 -0.04308 1.17421 0.81375 0.73722 0.51116 0.89063 0.85288 0.90486 0.10270 0.19044 -0.09158 1.17454 0.81353 0.77910 0.43584 0.85551 0.78910 0.84506 0.03521 0.14624 0.10517 1.17454 0.81354 0.77832 0.43662 0.86077 0.73776 0.89257 0.11496 0.14249 0.03030 1.17432 0.81397 0.74757 0.57018 0.88464 0.85536 0.89618 0.17480 0.11937 0.23233 1.17431 0.81403 0.74291 0.56668 0.90950 0.82713 0.90228 0.16968 0.22099 0.16923 1.17432 0.81401 0.74525 0.56647 0.91729 0.80183 0.91815 0.17439 0.25451 0.12006 1.17432 0.81398 0.74627 0.57753 0.88954 0.82341 0.92298 0.18090 0.20927 0.13350 1.17446 0.81377 0.77335 0.37068 0.84114 0.88061 0.80017 0.06374 0.08527 0.04063 1.17447 0.81381 0.77345 0.34762 0.85560 0.81825 0.84938 0.08769 0.14043 0.01491 1.17446 0.81379 0.77301 0.36446 0.85295 0.78772 0.88196 -0.00440 0.18383 0.01999 1.17447 0.81379 0.77378 0.35365 0.84596 0.80620 0.86965 0.03590 0.13456 0.07027 1.17443 0.81407 0.75890 0.52967 0.88517 0.84825 0.86642 0.13876 0.15293 0.03464 1.17444 0.81409 0.75772 0.52752 0.90158 0.78677 0.90740 -0.01149 0.20895 0.13492 1.17442 0.81408 0.75762 0.52801 0.90811 0.75027 0.94196 -0.00302 0.21216 0.12960 1.17444 0.81408 0.75896 0.53115 0.88579 0.79118 0.91856 0.14445 0.20988 -0.03194 1.17431 0.81409 0.74366 0.56530 0.87565 0.86515 0.89925 0.11537 0.18871 0.19292 1.17433 0.81408 0.74844 0.56368 0.93081 0.82085 0.88068 0.14753 0.22258 0.07590 1.17431 0.81410 0.74305 0.56046 0.92301 0.82035 0.89659 0.17550 0.26432 0.05834 1.17433 0.81407 0.74929 0.56737 0.86857 0.81517 0.94824 0.10049 0.19898 0.14171 0.51373 0.21366 0.51278 0.21107 0.51631 0.21737 0.51698 0.24057 0.51652 0.22962 0.51592 0.21683 0.51487 0.24992 0.51566 0.25539 0.51507 0.25082 0.51511 0.25020 0.51229 0.26262 0.51055 0.23121 0.51242 0.26282 0.51050 0.23111 0.48385 0.15594 0.43550 0.18335 0.48431 0.15708 0.43742 0.18152 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 O O O O O O C C C C C C C C 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 -0.297847 -0.303667 -0.371154 -0.396072 -0.372637 -0.397263 -0.530558 -0.522382 0.499002 0.541810 0.529770 0.497800 0.069470 -0.104710 0.052110 -0.086289 0.020701 0.018133 -0.468713 -0.496721 -0.486276 -0.471696 0.156169 0.124388 0.152233 0.121766 -0.203227 -0.201901 -0.213230 -0.196547 -0.434423 -0.378885 -0.430041 -0.378222 0.272616 0.276153 0.266324 0.242455 0.253859 0.267246 0.235205 0.228943 0.234114 0.234685 0.225090 0.258240 0.224763 0.258393 0.360212 0.381144 0.358606 0.381059 0.00000 1.87517372e+00 -6.17157299e-01 -2.43051823e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7662 -1.5687 -6.1778 7.9588 -196.1421 -180.2192 -182.7675 -10.9754 -14.5751 -13.0232 -9.7658 6.1570 3.6088 -10.9754 -14.5751 -13.0232 252.1505 -92.0211 -79.2439 -16.5646 -7.4433 -138.2212 -14.6433 -20.0384 50.2884 9.0141 -7869.6496 -2639.9347 -4137.8982 -74.7469 -227.5556 34.5526 59.7060 -118.4160 44.0200 -1891.5619 -2054.2534 -992.3307 63.2035 15.1688 -44.2183 0 -1527.2332771 5.59E-9 3.861E-5 -7.2606489,4.5776042,2.6830447,-8.1599344,-10.8362045,-9.6823981 C01 [X(C28H18O6)] 1.8751737 -0.6171573 -2.4305182 @ 0.000029953 0.000010134 -0.000033500 0.000038536 0.000015950 -0.000051808 0.000021606 0.000009501 -0.000006630 0.000021702 -0.000026867 -0.000045338 -0.000024573 0.000015299 -0.000017937 -0.000101603 0.000031644 0.000006671 -0.000000910 0.000114926 -0.000008994 -0.000035305 -0.000056875 0.000062587 0.000055730 -0.000042353 0.000068056 0.000043354 -0.000004622 0.000088460 0.000024631 -0.000016206 0.000073429 0.000137334 -0.000007795 0.000001404 0.000071294 0.000043327 -0.000017739 -0.000020796 -0.000000372 -0.000003352 0.000003020 0.000025317 -0.000011821 -0.000052719 -0.000021440 -0.000051647 -0.000033074 -0.000064232 -0.000059312 -0.000089449 -0.000067493 -0.000079133 0.000009597 0.000026467 0.000095937 -0.000083767 0.000039417 -0.000043040 0.000032352 -0.000010783 0.000001123 -0.000053895 -0.000040203 -0.000020731 0.000014329 -0.000047464 -0.000027227 0.000013723 0.000028685 -0.000028406 -0.000002389 0.000007891 -0.000027401 -0.000030201 0.000058014 0.000073959 -0.000035990 0.000027028 -0.000091439 0.000044129 0.000001155 -0.000009378 0.000001987 -0.000005223 0.000003138 0.000016910 0.000018861 -0.000032889 -0.000075015 0.000050871 0.000033455 0.000051086 -0.000016720 0.000020752 -0.000009040 -0.000017921 0.000054123 0.000033023 -0.000008698 -0.000030517 0.000018861 0.000005585 0.000002519 0.000029630 -0.000069032 0.000018085 -0.000059568 -0.000039184 0.000020868 -0.000023757 -0.000015215 0.000010454 0.000004804 -0.000004432 0.000009481 0.000014224 0.000008009 0.000016029 -0.000002400 0.000016546 0.000023738 0.000003543 -0.000009844 0.000000997 0.000003958 -0.000010353 0.000017629 -0.000000709 -0.000017452 -0.000008765 -0.000008064 0.000016079 -0.000015293 0.000010494 -0.000005681 -0.000018482 -0.000006602 -0.000004586 0.000017774 -0.000013788 -0.000007126 -0.000015056 -0.000014991 0.000026416 -0.000011769 -0.000015980 0.000046423 0.000031447 -0.000022168 -0.000005211 0.000023027 0.000066944 -0.000000161 -0.000007537 432.29599999999965 AuxInfo=1/0/N:27,28,29,30,19,20,21,22,31,32,33,34,9,10,11,12,23,24,25,26,7,8,13,14,15,16,17,18,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28)(29,30,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.3,26.3,27.3,28.3,33.1,34.1/rA:52O1O1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s9;s10;s11;s12;s1s13s14;s2s15s16;s9;s10;s11;s12;s3s13;s4s14;s5s15;s6s16;s19;s20;s21;s22;s23s27;s24s28;s25s29;s26s30;s7;s8;s19;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000160213 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C28H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 432.29599999999965 0 1 AuxInfo=1/0/N:27,28,29,30,19,20,21,22,31,32,33,34,9,10,11,12,23,24,25,26,7,8,13,14,15,16,17,18,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28)(29,30,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.3,26.3,27.3,28.3,33.1,34.1/rA:52O1O1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s9;s10;s11;s12;s1s13s14;s2s15s16;s9;s10;s11;s12;s3s13;s4s14;s5s15;s6s16;s19;s20;s21;s22;s23s27;s24s28;s25s29;s26s30;s7;s8;s19;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21406.inp" -scrdir="/scratch/" chk=000160213-Freq.chk nprocshared=12 mem=21GB #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 000160213 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000441 0.000084 0.082499 0.023961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.984039e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3565.2985771119 376 888 376 117 117 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C28H18O6 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 0 432.29599999999965 AuxInfo=1/0/N:27,28,29,30,19,20,21,22,31,32,33,34,9,10,11,12,23,24,25,26,7,8,13,14,15,16,17,18,3,4,5,6,1,2/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24,25,26)(27,28)(29,30,31,32)(33,34)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.3,25.3,26.3,27.3,28.3,33.1,34.1/rA:52O1O1OOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s8;s8;s9;s10;s11;s12;s1s13s14;s2s15s16;s9;s10;s11;s12;s3s13;s4s14;s5s15;s6s16;s19;s20;s21;s22;s23s27;s24s28;s25s29;s26s30;s7;s8;s19;s20;s21;s22;s27;s28;s29;s30;s31;s32;s33;s34;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1943715 0.1169838 0.0995639 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= 28920 NPrTT= 151194 LenC2= 24835 LenP2D= 77061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 1.55D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 355 355 356 356 356 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1526.74882482203 -1526.90364263606 -0.154817814031 -1526.98408600855 -0.080443372485 -1526.09319035322 0.890895655323 -1527.16117590675 -1.067985553521 -1527.22793549389 -0.066759587149 -1527.23231971568 -0.004384221790 -1527.23273664533 -0.000416929646 -1527.23280647992 -0.000069834587 -1527.23281803133 -0.000011551409 -1527.23313738996 -0.000319358630 -1527.23313975099 -0.000002361032 -1527.23313859250 0.000001158485 -1527.23314081507 -0.000002222567 -1527.23314094086 -0.000000125792 -1527.23314094864 -0.000000007778 -1527.23314095006 -0.000000001421 -1527.23314095024 -0.000000000176 -1527.23314095024 0.000000000000 -1527.23314095039 -0.000000000157 -1527.23314095 20 1.519944689035e+03 -1.069424013677e+04 4.081763729678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2538980420. IVT= 450166 IEndB= 450166 NGot= 2818572288 MDV= 306382997 LenX= 306382997 LenY= 306241180 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2538545769. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 70876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 3.03D-14 1.00D-09 XBig12= 1.22D+03 1.24D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 3.03D-14 1.00D-09 XBig12= 4.40D+02 4.45D+00. 156 vectors produced by pass 2 Test12= 3.03D-14 1.00D-09 XBig12= 1.73D+00 9.69D-02. 156 vectors produced by pass 3 Test12= 3.03D-14 1.00D-09 XBig12= 1.20D-03 2.18D-03. 138 vectors produced by pass 4 Test12= 3.03D-14 1.00D-09 XBig12= 2.71D-07 3.50D-05. 38 vectors produced by pass 5 Test12= 3.03D-14 1.00D-09 XBig12= 5.51D-11 5.81D-07. 3 vectors produced by pass 6 Test12= 3.03D-14 1.00D-09 XBig12= 1.34D-14 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 803 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.695 -1.901 371.064 -68.642 -1.360 213.998 870.994 -5.239 897.934 -216.686 -12.732 389.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12465.800S Tue Sep 5 18:26:23 2017 -18.81130 -18.80412 -18.76951 -18.76930 -18.75936 -18.75753 -9.99748 -9.99703 -9.99541 -9.99033 -9.97562 -9.97367 -9.94501 -9.94256 -9.94244 -9.93914 -9.93863 -9.93732 -9.93297 -9.93244 -9.93212 -9.92967 -9.92818 -9.92392 -9.92370 -9.92301 -9.92230 -9.92071 -9.91621 -9.91477 -9.91153 -9.90843 -9.90517 -9.90443 -0.99485 -0.98830 -0.97030 -0.97015 -0.93731 -0.93628 -0.82263 -0.80561 -0.78765 -0.78558 -0.75110 -0.73188 -0.71632 -0.70262 -0.69289 -0.69198 -0.68594 -0.68237 -0.65352 -0.62363 -0.60339 -0.60072 -0.58624 -0.58214 -0.56630 -0.55951 -0.54399 -0.53868 -0.51930 -0.51380 -0.50386 -0.49393 -0.47779 -0.47260 -0.46782 -0.46565 -0.45174 -0.44653 -0.43555 -0.43231 -0.42328 -0.42248 -0.41743 -0.41163 -0.40822 -0.39483 -0.39210 -0.38828 -0.38192 -0.37926 -0.37575 -0.37047 -0.36809 -0.36612 -0.36467 -0.35298 -0.34957 -0.34678 -0.34429 -0.34183 -0.33859 -0.33225 -0.32879 -0.32162 -0.32036 -0.31327 -0.30932 -0.30607 -0.30130 -0.29653 -0.29157 -0.28673 -0.28585 -0.25171 -0.24294 -0.23671 -0.23167 -0.22121 -0.21133 -0.20909 -0.20708 -0.20141 -0.19418 -0.11462 -0.10307 -0.06475 -0.05533 -0.05301 -0.04080 -0.03714 -0.02606 0.00328 0.00544 0.01789 0.02611 0.06128 0.07524 0.07631 0.08126 0.08480 0.08782 0.09353 0.10069 0.10275 0.10948 0.11112 0.11495 0.12109 0.13013 0.13344 0.13536 0.13749 0.14198 0.14250 0.14822 0.15872 0.16083 0.16857 0.17522 0.17803 0.18367 0.18853 0.19080 0.19365 0.20086 0.20874 0.21133 0.21189 0.21474 0.22461 0.22594 0.22934 0.23448 0.24156 0.24347 0.24684 0.24984 0.25430 0.25982 0.26266 0.26666 0.27084 0.27531 0.27958 0.28254 0.29463 0.29869 0.30174 0.30679 0.31187 0.31487 0.31762 0.32329 0.32494 0.33302 0.33374 0.33619 0.33802 0.34369 0.34502 0.34941 0.35359 0.35481 0.35628 0.36195 0.36452 0.36673 0.36961 0.37056 0.37560 0.37769 0.38060 0.38150 0.38493 0.38827 0.39189 0.39725 0.39970 0.40490 0.41222 0.41410 0.41938 0.43184 0.43324 0.43719 0.43766 0.44360 0.45078 0.46005 0.46059 0.46688 0.47635 0.48112 0.48389 0.48682 0.49452 0.49851 0.50141 0.50706 0.51095 0.51612 0.52481 0.53362 0.53640 0.54455 0.55306 0.56074 0.57150 0.57565 0.57616 0.58522 0.59034 0.60113 0.60376 0.60802 0.61679 0.62228 0.62462 0.63426 0.63495 0.63961 0.64366 0.66504 0.66816 0.67629 0.68161 0.69364 0.69968 0.70470 0.71296 0.71763 0.72439 0.73099 0.73524 0.74775 0.75676 0.75959 0.76942 0.77957 0.78729 0.80343 0.80741 0.81553 0.82450 0.82692 0.84450 0.85871 0.85955 0.86850 0.87298 0.88147 0.89288 0.89599 0.90676 0.91337 0.92806 0.93628 0.94237 0.95192 0.96773 0.97547 0.97910 0.98463 0.99078 0.99955 1.01134 1.02404 1.03436 1.04109 1.06235 1.06903 1.08034 1.09134 1.11609 1.12703 1.12990 1.13529 1.14889 1.15534 1.16417 1.18060 1.19528 1.20310 1.20864 1.21369 1.22190 1.23622 1.24777 1.25509 1.26805 1.28582 1.28953 1.29907 1.32551 1.34638 1.34901 1.40452 1.43223 1.44056 1.48555 1.50050 1.51595 1.71356 1.71583 1.72405 1.74717 1.79770 1.80123 22.23715 22.31394 22.43693 22.44187 22.52193 22.52675 22.55054 22.56678 22.57598 22.57920 22.60920 22.61229 22.63855 22.64319 22.65348 22.66644 22.69073 22.69727 22.70269 22.70971 22.71759 22.73672 22.74191 22.76436 22.77996 22.79659 22.80101 22.82434 41.50552 41.51553 41.55675 41.55906 41.56862 41.57159 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 O O O O O O C C C C C C C C 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 -0.297858 -0.303708 -0.371117 -0.396081 -0.372544 -0.397268 -0.529700 -0.522657 0.498777 0.541387 0.529751 0.497773 0.069753 -0.104476 0.052309 -0.086078 0.020446 0.018060 -0.468620 -0.496707 -0.486212 -0.471844 0.155801 0.124273 0.151947 0.121738 -0.203176 -0.201870 -0.213196 -0.196432 -0.434292 -0.378830 -0.429960 -0.378291 0.272482 0.276149 0.266345 0.242460 0.253874 0.267256 0.235191 0.228932 0.234105 0.234659 0.225072 0.258233 0.224746 0.258392 0.360212 0.381134 0.358606 0.381053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.297858 -0.303708 -0.010905 -0.014947 -0.013937 -0.016214 -0.257218 -0.246508 0.498777 0.541387 0.529751 0.497773 0.069753 -0.104476 0.052309 -0.086078 0.020446 0.018060 -0.202275 -0.254247 -0.232337 -0.204587 0.155801 0.124273 0.151947 0.121738 0.032014 0.027062 0.020908 0.038226 -0.209219 -0.120597 -0.205215 -0.119898 0.00000 1.98363051e+00 2.06781631e+00 -1.26139560e+00 4.07694588e+02 -1.90076608e+00 3.71063544e+02 -6.86424847e+01 -1.36034727e+00 2.13998066e+02 -9.1969 -5.9203 -3.8851 -0.0008 0.0004 0.0005 13.7259 24.6082 42.6308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6818 24.5931 42.6227 48.7454 57.0519 65.6398 75.6201 96.1077 108.9390 131.1708 148.8524 193.3094 201.8347 216.9712 226.2989 229.3888 238.5214 250.5998 293.2484 297.7949 311.1221 312.4072 338.1527 339.3913 394.4898 406.0593 412.9027 427.9953 429.0578 441.4243 442.3233 448.7407 471.7255 473.4278 486.1802 491.8553 493.9373 505.2886 508.3755 537.0474 538.6893 563.7581 580.8898 581.6746 597.8673 604.1797 612.4861 616.2016 634.0846 666.7717 669.3454 683.1383 716.8769 728.3652 731.7733 746.9447 765.6849 770.5730 774.7908 775.3765 790.7361 794.7109 799.8172 811.0997 829.5000 831.2594 876.0402 884.0695 886.3560 897.4608 905.5952 907.8722 958.5939 967.6102 969.9062 975.2505 980.4614 982.6909 989.1690 996.0487 1015.7955 1023.6715 1063.3182 1065.2931 1081.4057 1084.2003 1141.1665 1148.5901 1156.4457 1172.0657 1174.0685 1176.7067 1178.7537 1182.7665 1187.7413 1207.3446 1212.9899 1227.4318 1232.6397 1247.6923 1262.7884 1264.1011 1277.3242 1280.4925 1299.6022 1302.3204 1328.6441 1333.2269 1357.4066 1359.9351 1393.9069 1396.9992 1403.7482 1405.7753 1437.6843 1440.0902 1451.6166 1452.6401 1458.1921 1460.5172 1477.1610 1477.6701 1547.1151 1549.8234 1580.6944 1583.2653 1594.4047 1596.0334 1603.2381 1604.8782 1628.9824 1631.5396 2649.8713 2704.2427 3011.7931 3015.4369 3115.8955 3117.1984 3119.5299 3128.0061 3139.0491 3145.2045 3145.7044 3158.3996 3159.9496 3166.9854 3176.5193 3179.3308 3531.8575 3532.1688 6.7926 7.6637 6.8111 6.1610 6.4105 6.2700 6.1074 6.6528 6.1488 8.4022 7.0647 5.7126 6.2389 4.3602 4.5193 4.4841 5.1469 6.8711 5.9592 5.9015 6.8817 6.7727 6.5201 6.5259 5.2484 7.4941 7.8677 1.2336 1.2491 4.9635 5.7504 4.4937 5.3605 6.0668 4.5629 3.8213 3.7277 5.0839 4.9022 7.8957 7.8189 5.5448 4.7757 4.7914 7.6003 6.1937 5.4772 5.8176 4.6284 4.2934 4.4432 5.8931 3.9170 2.6866 3.0793 5.1059 4.6762 2.5465 2.4642 1.7321 3.0735 2.2066 2.7421 3.8014 3.8070 4.4738 1.4931 1.4320 1.5297 1.9488 5.1560 2.8002 1.0691 1.3334 1.3422 1.3250 1.2146 1.1846 4.2724 4.4658 4.1558 4.2066 2.1223 2.1331 2.3105 2.3499 1.5426 2.1317 1.7003 1.3900 1.2956 1.3425 1.1820 1.4202 1.3968 1.3043 1.3569 1.5303 1.7237 1.4713 2.1600 2.3000 3.0263 3.2183 3.3650 3.3002 3.1783 3.0063 3.1454 3.1788 5.7254 5.6840 4.8746 5.1433 2.3512 2.3550 2.9394 2.9534 3.1799 3.3564 3.0493 3.0214 3.4402 3.4057 4.6960 4.7957 6.3408 6.1945 6.6425 6.6161 4.8541 4.7763 1.0719 1.0714 1.0838 1.0845 1.0886 1.0893 1.0879 1.0899 1.0873 1.0896 1.0927 1.0938 1.0986 1.0989 1.0965 1.0972 1.0656 1.0656 0.0007 0.0027 0.0073 0.0086 0.0123 0.0159 0.0206 0.0362 0.0430 0.0852 0.0922 0.1258 0.1497 0.1209 0.1364 0.1390 0.1725 0.2542 0.3019 0.3084 0.3925 0.3894 0.4393 0.4429 0.4812 0.7280 0.7903 0.1331 0.1355 0.5698 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