Gaussian 09 GINC-KIMIK2029 CBGUSER 000294309 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:22,21,20,18,16,11,9,10,14,8,17,15,5,6,7,12,13,19,4,3,2,1/E:(14,15)(16,17)/CRV:1.3,2.3,18.3,21.1/rA:56OO1NNCCCCCCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;;s9;s9;s1s6;s1s7;s10;s4s8;s11;s14;s16;s2s4s17;s18;s20;s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31418.inp" -scrdir="/scratch/" chk=000294309.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 22 22 12 13 19 5 6 7 15 19 51 8 23 24 12 25 26 13 27 28 15 29 30 10 11 31 32 14 33 34 16 35 36 37 38 39 40 17 41 42 43 44 18 45 46 19 47 48 20 49 50 21 52 53 22 54 55 56 1.4418 1.4418 1.2187 1.5026 1.5017 1.4995 1.484 1.4036 1.0139 1.5361 1.111 1.1124 1.5365 1.1109 1.111 1.5343 1.1199 1.1146 1.5357 1.1089 1.1121 1.5332 1.5348 1.1153 1.1063 1.5353 1.1075 1.1103 1.5338 1.1075 1.1077 1.1045 1.1035 1.1143 1.1034 1.5339 1.1084 1.1071 1.1185 1.1106 1.5337 1.1158 1.1066 1.5185 1.1126 1.1064 1.5357 1.1077 1.1072 1.5004 1.1096 1.111 1.3316 1.0918 1.0797 1.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 12 5 5 6 15 15 19 3 3 3 8 8 23 3 3 3 12 12 25 3 3 3 13 13 27 5 5 5 15 15 29 10 10 10 11 11 31 9 9 9 14 14 33 9 9 9 16 16 35 1 1 1 6 6 37 1 1 1 7 7 39 10 10 10 17 17 41 4 4 4 8 8 43 11 11 11 18 18 45 14 14 14 19 19 47 16 16 16 20 20 49 2 2 4 18 18 18 21 21 52 20 20 22 21 21 55 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 13 6 7 7 19 51 51 8 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 15 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 16 35 36 35 36 36 6 37 38 37 38 38 7 39 40 39 40 40 17 41 42 41 42 42 8 43 44 43 44 44 18 45 46 45 46 46 19 47 48 47 48 48 20 49 50 49 50 50 4 17 17 21 52 53 52 53 53 22 54 54 55 56 56 112.1353 109.8455 110.7768 110.1113 119.972 115.8013 120.0822 109.8222 112.4635 108.0106 110.52 109.1575 106.7439 108.8144 108.197 113.0387 109.6497 109.5795 107.5115 109.994 113.2913 107.7765 109.5744 109.5761 106.5116 112.742 109.5055 110.5852 109.7557 109.2713 104.6697 111.2173 109.6616 110.3641 109.8019 109.8518 105.8015 111.7574 110.2239 109.8045 109.7209 110.134 104.9854 111.6964 109.6406 110.0596 110.019 109.7033 105.5396 110.2455 109.0882 102.5359 111.779 112.3139 110.4646 111.1335 102.059 108.9601 111.507 112.0367 110.6929 111.9385 109.6397 110.1995 109.1409 110.1024 105.6188 112.5901 108.21 108.3713 108.9957 111.3127 107.1727 111.4878 109.7512 110.1857 109.5982 109.9887 105.6637 111.0335 110.0835 110.7571 108.0654 111.383 105.3279 111.3442 110.087 109.9326 109.5543 109.9933 105.7795 121.1301 123.5254 115.3094 111.63 109.8509 110.0793 111.0531 108.8263 105.1999 123.6615 114.8772 121.4563 123.2243 123.9192 112.8565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 19 19 19 51 51 51 15 15 51 51 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 10 10 10 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 41 41 41 42 42 42 11 11 11 45 45 45 46 46 46 14 14 47 47 48 48 16 16 16 49 49 49 50 50 50 18 18 52 52 53 53 20 20 54 54 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 12 12 12 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 19 19 19 19 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 6 37 38 7 39 40 8 23 24 8 23 24 12 25 26 12 25 26 13 27 28 13 27 28 8 43 44 8 43 44 2 17 2 17 15 29 30 15 29 30 15 29 30 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 4 43 44 4 43 44 4 43 44 14 33 34 14 33 34 14 33 34 16 35 36 16 35 36 16 35 36 17 41 42 17 41 42 17 41 42 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 20 49 50 20 49 50 20 49 50 2 4 2 4 2 4 21 52 53 21 52 53 21 52 53 22 54 22 54 22 54 55 56 55 56 -59.6836 63.4165 -179.4574 57.6877 176.6672 -66.2386 -168.2743 68.2046 -49.3271 69.8612 -53.6599 -171.1916 179.9097 60.8349 -58.1113 -57.8297 -176.9046 64.1493 177.7948 54.7847 -62.7936 56.0862 -66.9238 175.4978 77.2435 -43.2877 -159.1853 -79.9021 159.5667 43.6691 13.6109 -168.4701 169.7761 -12.3049 -172.6329 64.8671 -49.9694 -47.981 -170.481 74.6825 69.1274 -53.3726 -168.2091 59.0928 -62.4218 172.7612 177.2548 55.7403 -69.0767 -64.963 173.5225 48.7055 -55.2764 -168.4215 66.8814 69.8902 -43.255 -167.9521 -173.5843 73.2706 -51.4265 66.001 -173.9204 -55.9196 -171.6394 -51.5608 66.44 -57.3952 62.6835 -179.3158 -177.0843 -54.793 60.3926 61.2735 -176.4352 -61.2496 -54.8983 67.393 -177.4215 -171.0495 66.7293 -48.9377 -49.4891 -171.7102 72.6228 66.4683 -55.7529 -171.4198 -165.554 73.1767 -42.6657 71.867 -49.4023 -165.2447 -43.2192 -164.4886 79.669 -175.4223 62.9526 -53.0012 -53.4186 -175.0437 69.0025 62.2613 -59.3638 -175.3175 66.2452 -53.3813 -169.4577 -172.198 68.1755 -47.9008 -56.6981 -176.3246 67.5991 -177.8909 -56.1874 59.9556 -56.1771 65.5263 -178.3306 59.5748 -178.7218 -62.5787 -103.2717 78.8652 17.5527 -160.3105 132.7871 -45.0761 179.3537 55.7105 -59.6784 57.3412 -66.3019 178.3092 -58.5279 177.829 62.44 -137.4039 43.3977 -14.4433 166.3583 100.9011 -78.2973 -178.9867 1.0376 0.1608 -179.8149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 321 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 99354 LenC2= 17192 LenP2D= 51906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.31D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 321 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00161 0.00262 0.00293 0.00314 0.00321 0.00326 0.00339 0.00370 0.00383 0.00427 0.00587 0.00650 0.00761 0.00800 0.01205 0.01670 0.01693 0.02034 0.02515 0.02968 0.02998 0.03089 0.03341 0.03403 0.03417 0.03438 0.03452 0.03528 0.03591 0.04087 0.04245 0.04270 0.04293 0.04450 0.04740 0.04759 0.04773 0.04777 0.04787 0.04807 0.04881 0.05041 0.05087 0.05305 0.05337 0.05408 0.05427 0.05494 0.05739 0.06222 0.06303 0.07691 0.08295 0.08350 0.08399 0.08411 0.08425 0.08454 0.08455 0.08817 0.08890 0.08978 0.09168 0.09339 0.09367 0.09485 0.09522 0.10836 0.11603 0.11813 0.12222 0.12230 0.12269 0.12331 0.12369 0.12444 0.12529 0.12866 0.12920 0.13142 0.13353 0.13839 0.15319 0.15535 0.15996 0.16001 0.16049 0.16195 0.18690 0.21138 0.21547 0.21753 0.21900 0.21908 0.21925 0.21976 0.22026 0.22043 0.22875 0.23261 0.23752 0.24927 0.26043 0.27726 0.28025 0.28657 0.28886 0.28942 0.29008 0.29024 0.29069 0.29131 0.29245 0.29768 0.30097 0.30423 0.31118 0.31587 0.31705 0.31893 0.31999 0.32038 0.32142 0.32181 0.32241 0.32354 0.32357 0.32388 0.32481 0.32503 0.32510 0.32585 0.32625 0.32660 0.32749 0.32792 0.32831 0.32860 0.32865 0.32874 0.32898 0.32943 0.32965 0.33019 0.33057 0.33072 0.33237 0.33322 0.33399 0.34084 0.34592 0.35049 0.36037 0.36431 0.38374 0.40197 0.44677 0.45517 0.52687 0.62124 0.92751 RFO step: Lambda=-2.25193634D-08. 1 2 3 0.00190127 0.00000135 0.00000000 0.00000054 0.00000014 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 2.78235 2.78304 2.40011 2.80487 2.81099 2.80887 2.78761 2.62418 1.92890 2.91388 2.12309 2.09498 2.90507 2.09149 2.11713 2.90480 2.11892 2.08795 2.92573 2.09106 2.08821 2.91877 2.92064 2.09986 2.09787 2.91922 2.09604 2.09569 2.91931 2.09729 2.09808 2.10017 2.08367 2.08444 2.09983 2.93787 2.09456 2.09911 2.08581 2.09201 2.91956 2.09801 2.09827 2.90021 2.08502 2.09423 2.93374 2.09578 2.09756 2.86143 2.09243 2.10001 2.56465 2.08356 2.07138 2.07372 1.90780 1.95617 1.96788 1.91633 2.12690 2.07887 2.07343 1.97598 1.93486 1.87582 1.91378 1.89537 1.86384 1.92129 1.90020 1.94760 1.90928 1.89949 1.88539 1.92609 1.93539 1.91315 1.90341 1.90178 1.88321 1.97138 1.89734 1.94160 1.90561 1.87955 1.86520 1.97383 1.90438 1.91461 1.90361 1.90983 1.85368 1.97546 1.91642 1.90395 1.90585 1.90871 1.84918 1.97948 1.90897 1.90370 1.91191 1.90345 1.85196 1.93884 1.91443 1.84285 1.91053 1.94110 1.91513 1.94254 1.84172 1.91421 1.93854 1.91145 1.91432 1.97629 1.91009 1.90624 1.89333 1.92390 1.84965 1.97682 1.86799 1.89330 1.90157 1.93111 1.89026 1.97545 1.90597 1.91022 1.90513 1.90760 1.85564 1.97529 1.91595 1.91520 1.85840 1.91598 1.88002 1.97012 1.91459 1.91083 1.90004 1.90840 1.85638 2.12381 2.14979 2.00953 1.96831 1.91189 1.88913 1.91718 1.90934 1.86493 2.18975 2.01856 2.07483 2.12488 2.11979 2.03851 -1.01848 1.09602 -3.12476 1.01028 3.11482 -1.10765 -2.82047 1.30352 -0.72741 1.28973 -0.86947 -2.90040 3.08094 0.98814 -1.09126 -1.00092 -3.09371 1.11007 -3.09498 1.07714 -1.00033 0.99355 -1.11752 3.08819 1.49945 -0.59655 -2.63261 -1.54514 2.64204 0.60599 0.06328 -3.06776 3.10816 -0.02288 -3.07552 1.08982 -0.95939 -0.90480 -3.02265 1.21133 1.12581 -0.99203 -3.04124 1.02562 -1.09117 3.07288 3.11290 0.99611 -1.12303 -1.11398 3.05242 0.93328 -1.00967 -3.05623 1.10988 1.12038 -0.92619 -3.04327 -3.11114 1.12548 -0.99160 1.18005 -3.02636 -0.95010 -2.98997 -0.91321 1.16306 -0.97086 1.10590 -3.10101 3.13220 -1.01638 1.00298 1.01029 -3.13829 -1.11893 -1.01370 1.12090 3.14027 -3.06344 1.07999 -0.93843 -0.94110 -3.08085 1.18391 1.07979 -1.05996 -3.07838 -3.08441 1.08428 -0.93340 1.05829 -1.05621 -3.07390 -0.95786 -3.07235 1.19315 3.13315 1.00707 -1.01771 -1.01191 -3.13799 1.12042 1.00800 -1.11808 3.14032 1.01809 -1.05543 -3.11840 -3.14117 1.06849 -0.99447 -1.12315 3.08652 1.02355 -3.11853 -0.99640 1.03450 -0.99199 1.13014 -3.12214 1.03087 -3.13019 -1.09928 -2.01323 1.11763 0.09326 -3.05906 2.12368 -1.02864 -3.08640 1.05583 -0.97155 1.06645 -1.07450 -3.10188 -0.95489 -3.09584 1.15996 -2.10250 1.02784 0.03549 -3.11736 2.07736 -1.07548 3.13372 -0.00542 0.00371 -3.13543 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 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-0.00003 -0.00008 -0.00001 0.00007 -0.00001 0.00002 0.00001 0.00012 -0.00003 -0.00004 0.00001 -0.00009 0.00003 0.00003 -0.00002 -0.00004 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00004 -0.00005 -0.00002 0.00001 0.00007 0.00003 -0.00013 0.00009 -0.00002 0.00002 0.00007 -0.00002 -0.00003 -0.00001 0.00006 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00015 0.00003 0.00011 -0.00008 -0.00012 -0.00011 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00006 -0.00004 0.00003 -0.00002 -0.00002 0.00075 0.00080 0.00078 0.00065 0.00071 0.00069 -0.00003 0.00003 0.00000 0.00000 0.00006 0.00003 0.00015 0.00016 0.00019 0.00004 0.00005 0.00007 0.00070 0.00069 0.00071 -0.00051 -0.00052 -0.00050 -0.00054 -0.00071 0.00067 0.00050 0.00064 0.00064 0.00074 0.00061 0.00061 0.00072 0.00063 0.00062 0.00073 -0.00001 0.00000 -0.00003 -0.00007 -0.00006 -0.00009 -0.00006 -0.00006 -0.00009 -0.00001 0.00008 -0.00002 -0.00001 0.00007 -0.00002 0.00001 0.00010 0.00001 0.00039 0.00038 0.00035 0.00037 0.00035 0.00032 0.00042 0.00040 0.00037 0.00037 0.00044 0.00043 0.00044 0.00051 0.00050 0.00040 0.00047 0.00046 0.00092 0.00087 0.00088 0.00085 0.00080 0.00081 0.00087 0.00082 0.00083 0.00082 0.00082 0.00080 0.00077 0.00077 0.00076 0.00078 0.00078 0.00076 0.00041 0.00045 0.00043 0.00043 0.00047 0.00045 0.00046 0.00050 0.00048 0.00003 0.00002 0.00007 0.00007 0.00005 0.00011 0.00010 0.00008 0.00014 0.00040 0.00041 0.00039 0.00037 0.00038 0.00035 0.00038 0.00039 0.00036 -0.00156 -0.00140 -0.00149 -0.00133 -0.00173 -0.00156 -0.00021 -0.00023 -0.00021 -0.00020 -0.00021 -0.00020 -0.00022 -0.00023 -0.00022 -0.00039 -0.00035 -0.00037 -0.00032 -0.00040 -0.00036 0.00007 0.00005 0.00003 0.00001 2.78236 2.78312 2.40009 2.80485 2.81092 2.80884 2.78758 2.62417 1.92888 2.91396 2.12304 2.09496 2.90509 2.09148 2.11712 2.90478 2.11890 2.08795 2.92572 2.09105 2.08821 2.91876 2.92068 2.09986 2.09786 2.91924 2.09605 2.09569 2.91931 2.09729 2.09807 2.10017 2.08367 2.08444 2.09982 2.93781 2.09454 2.09911 2.08581 2.09203 2.91958 2.09802 2.09827 2.90027 2.08503 2.09425 2.93370 2.09578 2.09756 2.86145 2.09243 2.10001 2.56464 2.08357 2.07139 2.07373 1.90779 1.95625 1.96782 1.91638 2.12689 2.07895 2.07346 1.97596 1.93488 1.87582 1.91374 1.89541 1.86385 1.92125 1.90018 1.94766 1.90925 1.89950 1.88540 1.92608 1.93539 1.91311 1.90340 1.90184 1.88321 1.97137 1.89731 1.94151 1.90563 1.87969 1.86517 1.97376 1.90437 1.91468 1.90360 1.90985 1.85368 1.97557 1.91639 1.90391 1.90586 1.90862 1.84921 1.97951 1.90895 1.90366 1.91195 1.90342 1.85198 1.93884 1.91444 1.84282 1.91050 1.94112 1.91515 1.94249 1.84166 1.91419 1.93855 1.91152 1.91436 1.97616 1.91018 1.90622 1.89334 1.92397 1.84963 1.97679 1.86798 1.89336 1.90160 1.93110 1.89023 1.97543 1.90595 1.91025 1.90512 1.90761 1.85565 1.97544 1.91598 1.91531 1.85832 1.91586 1.87991 1.97011 1.91457 1.91081 1.90006 1.90842 1.85637 2.12382 2.14977 2.00954 1.96836 1.91189 1.88913 1.91716 1.90931 1.86492 2.18973 2.01857 2.07484 2.12490 2.11978 2.03850 -1.01852 1.09596 -3.12481 1.01031 3.11480 -1.10767 -2.81972 1.30432 -0.72663 1.29038 -0.86876 -2.89971 3.08091 0.98818 -1.09126 -1.00092 -3.09365 1.11010 -3.09483 1.07729 -1.00015 0.99359 -1.11748 3.08827 1.50015 -0.59586 -2.63190 -1.54565 2.64152 0.60548 0.06273 -3.06847 3.10883 -0.02237 -3.07488 1.09046 -0.95865 -0.90419 -3.02204 1.21205 1.12644 -0.99141 -3.04051 1.02561 -1.09117 3.07285 3.11284 0.99605 -1.12312 -1.11404 3.05236 0.93320 -1.00968 -3.05615 1.10986 1.12036 -0.92612 -3.04329 -3.11113 1.12558 -0.99159 1.18045 -3.02599 -0.94975 -2.98960 -0.91285 1.16338 -0.97044 1.10631 -3.10064 3.13257 -1.01594 1.00342 1.01073 -3.13778 -1.11842 -1.01331 1.12137 3.14073 -3.06252 1.08086 -0.93755 -0.94025 -3.08005 1.18472 1.08066 -1.05914 -3.07755 -3.08359 1.08510 -0.93260 1.05906 -1.05544 -3.07314 -0.95708 -3.07157 1.19391 3.13356 1.00752 -1.01728 -1.01147 -3.13751 1.12087 1.00846 -1.11758 3.14080 1.01813 -1.05541 -3.11833 -3.14110 1.06855 -0.99436 -1.12305 3.08660 1.02369 -3.11813 -0.99599 1.03489 -0.99162 1.13052 -3.12178 1.03124 -3.12980 -1.09892 -2.01480 1.11623 0.09177 -3.06039 2.12196 -1.03020 -3.08662 1.05561 -0.97176 1.06625 -1.07471 -3.10208 -0.95512 -3.09608 1.15974 -2.10288 1.02750 0.03512 -3.11768 2.07696 -1.07584 3.13378 -0.00536 0.00373 -3.13541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.006673 0.001901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.521893e-08 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 22 22 12 13 19 5 6 7 15 19 51 8 23 24 12 25 26 13 27 28 15 29 30 10 11 31 32 14 33 34 16 35 36 37 38 39 40 17 41 42 43 44 18 45 46 19 47 48 20 49 50 21 52 53 22 54 55 56 1.4724 1.4727 1.2701 1.4843 1.4875 1.4864 1.4751 1.3887 1.0207 1.542 1.1235 1.1086 1.5373 1.1068 1.1203 1.5372 1.1213 1.1049 1.5482 1.1065 1.105 1.5445 1.5455 1.1112 1.1101 1.5448 1.1092 1.109 1.5448 1.1098 1.1103 1.1114 1.1026 1.103 1.1112 1.5547 1.1084 1.1108 1.1038 1.107 1.545 1.1102 1.1104 1.5347 1.1033 1.1082 1.5525 1.109 1.11 1.5142 1.1073 1.1113 1.3572 1.1026 1.0961 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 12 5 5 6 15 15 19 3 3 3 8 8 23 3 3 3 12 12 25 3 3 3 13 13 27 5 5 5 15 15 29 10 10 10 11 11 31 9 9 9 14 14 33 9 9 9 16 16 35 1 1 1 6 6 37 1 1 1 7 7 39 10 10 10 17 17 41 4 4 4 8 8 43 11 11 11 18 18 45 14 14 14 19 19 47 16 16 16 20 20 49 2 2 4 18 18 18 21 21 52 20 20 22 21 21 55 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 13 6 7 7 19 51 51 8 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 15 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 16 35 36 35 36 36 6 37 38 37 38 38 7 39 40 39 40 40 17 41 42 41 42 42 8 43 44 43 44 44 18 45 46 45 46 46 19 47 48 47 48 48 20 49 50 49 50 50 4 17 17 21 52 53 52 53 53 22 54 54 55 56 56 109.309 112.08 112.751 109.7974 121.8626 119.1105 118.7986 113.2155 110.8596 107.4765 109.6513 108.5968 106.7903 110.0816 108.8732 111.5895 109.3936 108.8328 108.0247 110.3568 110.8895 109.6155 109.0571 108.9643 107.9003 112.9519 108.7094 111.2457 109.1833 107.6902 106.8682 113.0923 109.1131 109.6991 109.0686 109.425 106.2078 113.1852 109.803 109.0883 109.197 109.3612 105.9502 113.4159 109.3761 109.0742 109.5445 109.0595 106.1095 111.0873 109.6887 105.5875 109.4652 111.2168 109.7288 111.2993 105.5225 109.6761 111.0702 109.5179 109.6826 113.2332 109.44 109.2194 108.4796 110.2312 105.977 113.2636 107.0281 108.478 108.9522 110.6447 108.3037 113.1847 109.2038 109.4475 109.1561 109.2975 106.3202 113.1756 109.776 109.733 106.4785 109.7774 107.7173 112.8795 109.6977 109.4823 108.8642 109.3433 106.3626 121.6852 123.1741 115.1378 112.7761 109.5433 108.2392 109.8462 109.3968 106.8526 125.4633 115.6549 118.8788 121.7464 121.4552 116.7983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 19 19 19 51 51 51 15 15 51 51 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 10 10 10 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 10 10 10 41 41 41 42 42 42 11 11 11 45 45 45 46 46 46 14 14 47 47 48 48 16 16 16 49 49 49 50 50 50 18 18 52 52 53 53 20 20 54 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 12 12 12 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 19 19 19 19 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 6 37 38 7 39 40 8 23 24 8 23 24 12 25 26 12 25 26 13 27 28 13 27 28 8 43 44 8 43 44 2 17 2 17 15 29 30 15 29 30 15 29 30 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 4 43 44 4 43 44 4 43 44 14 33 34 14 33 34 14 33 34 16 35 36 16 35 36 16 35 36 17 41 42 17 41 42 17 41 42 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 20 49 50 20 49 50 20 49 50 2 4 2 4 2 4 21 52 53 21 52 53 21 52 53 22 54 22 54 22 54 55 56 55 -58.3548 62.7973 -179.0358 57.8846 178.4659 -63.4639 -161.601 74.686 -41.6776 73.8959 -49.8171 -166.1807 176.5249 56.6165 -62.5243 -57.3484 -177.2568 63.6024 -177.3291 61.7154 -57.3148 56.926 -64.0295 176.9404 85.9124 -34.1801 -150.8372 -88.5299 151.3776 34.7204 3.6255 -175.7699 178.0846 -1.3108 -176.2144 62.4421 -54.9689 -51.8413 -173.1849 69.4042 64.5044 -56.8392 -174.2501 58.7637 -62.5195 176.0629 178.3562 57.073 -64.3447 -63.8261 174.8908 53.4731 -57.8496 -175.1092 63.5912 64.1928 -53.0668 -174.3664 -178.2554 64.4851 -56.8146 67.6122 -173.3979 -54.4365 -171.3128 -52.3229 66.6385 -55.6263 63.3636 -177.675 179.4616 -58.2344 57.4665 57.8853 -179.8107 -64.1098 -58.0809 64.223 179.924 -175.5223 61.8787 -53.7683 -53.921 -176.5199 67.8331 61.8676 -60.7314 -176.3784 -176.7234 62.1249 -53.4801 60.6354 -60.5163 -176.1213 -54.8812 -176.0329 68.3622 179.5162 57.7009 -58.3106 -57.9781 -179.7933 64.1951 57.7539 -64.0614 179.9271 58.3324 -60.4716 -178.6709 -179.9758 61.2202 -56.9791 -64.3516 176.8444 58.6451 -178.6788 -57.0897 59.2728 -56.8369 64.7522 -178.8853 59.0642 -179.3467 -62.9842 -115.3498 64.0356 5.3434 -175.2712 121.6782 -58.9365 -176.838 60.4948 -55.6655 61.1031 -61.5642 -177.7245 -54.7114 -177.3787 66.461 -120.4642 58.8911 2.0334 -178.6113 119.024 -61.6206 179.5487 -0.3103 0.2123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -1.7304 -0.6403 3.4112 3.8782 -144.7246 -132.2300 -142.5737 11.2900 -15.5409 5.0796 -4.8818 7.6128 -2.7309 11.2900 -15.5409 5.0796 -85.1938 -18.1417 -0.7303 -8.0090 -23.9505 28.0633 -4.7773 -20.3648 18.8557 -16.4404 -10009.1974 -3567.2434 -855.0609 193.2060 -116.6381 34.8337 142.0963 140.9207 208.3311 -2174.0597 -1803.6580 -757.9715 155.2682 -22.2181 63.4491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:22,21,20,18,16,11,9,10,14,8,17,15,5,6,7,12,13,19,4,3,2,1/E:(14,15)(16,17)/CRV:1.3,2.3,18.3,21.1/rA:56OO1NNCCCCCCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;;s9;s9;s1s6;s1s7;s10;s4s8;s11;s14;s16;s2s4s17;s18;s20;s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2876121 0.1324669 0.0972223 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= 274 274 274 274 274 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 99354 LenC2= 16977 LenP2D= 50922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.27D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -964.406505100980 -964.476327260704 -0.069822159724 -964.761036270292 -0.284709009587 -963.469141122659 1.291895147633 -964.758408713478 -1.289267590819 -964.905982685917 -0.147573972438 -964.906215760513 -0.000233074596 -964.906707597235 -0.000491836723 -964.906743987930 -0.000036390695 -964.906811358424 -0.000067370494 -964.906810295332 0.000001063092 -964.906812106030 -0.000001810698 -964.906812141458 -0.000000035429 -964.906812216763 -0.000000075305 -964.906812222678 -0.000000005914 -964.906812222764 -0.000000000086 -964.906812222790 -0.000000000026 -964.906812223 17 9.605414848298e+02 -6.049942785445e+03 2.222305406781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306126. IVT= 270950 IEndB= 270950 NGot= 939524096 MDV= 73286611 LenX= 73286611 LenY= 73203226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.80801904e-01 -2.51927794e-01 1.34205455e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015582959 0.004306779 0.011111442 0.011013691 0.004314179 -0.070845102 -0.004390205 0.006841791 0.016012638 0.004470496 -0.005537045 -0.008089979 0.004679429 -0.011787122 -0.011977008 -0.001523715 -0.009330177 -0.009561472 -0.003404451 -0.003102773 -0.011424016 0.002274296 -0.001055623 -0.005397075 -0.000398928 0.002028048 -0.002747005 -0.001329017 -0.002952937 0.000678801 0.000048020 -0.002706779 0.004713005 -0.000673830 -0.003375445 0.010334939 0.005772638 0.010157912 -0.001328610 0.001796218 0.005072855 0.004784350 -0.009172260 0.005757732 -0.008502612 0.000621472 0.001023784 -0.003637605 -0.008058042 0.012487872 0.002460538 -0.000466273 -0.002308052 0.003177107 -0.021180426 -0.007474744 0.060530265 -0.000464052 -0.001548723 0.003476791 -0.011926404 0.007148827 0.009297722 0.017654613 -0.012259356 -0.010867285 0.003212327 0.004301699 0.003929773 0.002427681 0.001094578 -0.001002080 0.001180996 0.001714065 -0.000711126 0.000905455 0.004293555 0.001857664 -0.002423300 -0.009615067 0.001034171 0.004789008 -0.001863640 0.004703560 -0.001011712 -0.000646309 0.002902863 -0.006442836 0.000218230 0.003104865 0.001475678 0.009249206 -0.000677248 0.000599942 0.001965718 0.001396319 0.000269421 0.001401302 0.000898609 0.000682922 -0.000754812 0.001983972 0.000726872 0.001232060 0.000729563 -0.000893137 -0.001625999 -0.000800805 -0.004257239 -0.004288727 -0.002112715 -0.005454568 -0.005219050 -0.000034448 -0.009678041 -0.007033527 -0.009273008 -0.002533330 0.000004056 -0.006220680 0.000770459 0.000054059 -0.000175987 0.000477878 -0.002441432 -0.000011534 0.002980536 0.000290549 0.008910921 0.002152420 0.001223445 -0.000088487 0.003208996 0.009869727 0.001528849 0.000715745 0.001556008 0.001447259 0.001740051 -0.005618544 0.000500971 -0.001106805 -0.003482495 0.001376289 -0.000460145 -0.001267194 -0.000460963 0.000513617 0.001589233 0.000952886 -0.001297071 0.004189597 0.007499387 0.001484868 0.000748530 -0.001607223 -0.002199863 0.002680883 0.000580979 0.003836167 0.005136920 -0.002897556 0.009404889 0.005591802 -0.007546246 -0.006724110 -0.010249428 0.006081379 0.070845102 0.009146367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -964.932354652678 -964.932367266088 -0.000012613410 -964.932367275520 -0.000000009432 -964.932367296605 -0.000000021085 -964.932367306976 -0.000000010371 -964.932367308966 -0.000000001989 -964.932367309075 -0.000000000109 -964.932367309107 -0.000000000033 -964.932367309 8 9.598733056050e+02 -5.963729054157e+03 2.179599175600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306126. IVT= 270950 IEndB= 270950 NGot= 939524096 MDV= 73286611 LenX= 73286611 LenY= 73203226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.757925 -18.725081 -14.023461 -13.996722 -9.993622 -9.939258 -9.938526 -9.935170 -9.925891 -9.924101 -9.921707 -9.905338 -9.904746 -9.898433 -9.896034 -9.890974 -9.890861 -9.890699 -9.888858 -9.888373 -9.887433 -9.883748 -0.937615 -0.931467 -0.843534 -0.837672 -0.737965 -0.726048 -0.710714 -0.699038 -0.697945 -0.670575 -0.647699 -0.629335 -0.597584 -0.586830 -0.582468 -0.552261 -0.538039 -0.521232 -0.517469 -0.513219 -0.503281 -0.487672 -0.460192 -0.449771 -0.433682 -0.425684 -0.420367 -0.417558 -0.414183 -0.411996 -0.402436 -0.395559 -0.391063 -0.384674 -0.378154 -0.370550 -0.366662 -0.361207 -0.357527 -0.351006 -0.343852 -0.339516 -0.337328 -0.332870 -0.320704 -0.316583 -0.315162 -0.311910 -0.308665 -0.304073 -0.298861 -0.294527 -0.289849 -0.288376 -0.281424 -0.279309 -0.274567 -0.264398 -0.256079 -0.215665 -0.214539 -0.202392 -0.193708 -0.171942 -0.019451 -0.015552 0.036190 0.049332 0.051351 0.063995 0.074146 0.091348 0.094596 0.100839 0.103128 0.106852 0.109096 0.114730 0.117012 0.121127 0.124648 0.125671 0.128372 0.131624 0.134040 0.137970 0.145117 0.146349 0.152217 0.155752 0.156657 0.159512 0.164065 0.165041 0.174746 0.175598 0.178956 0.181682 0.185600 0.185980 0.188607 0.189885 0.192813 0.195469 0.198176 0.199661 0.203961 0.205358 0.209875 0.212529 0.214901 0.220372 0.225553 0.227707 0.234207 0.235691 0.244203 0.252977 0.259232 0.262161 0.263782 0.274061 0.287481 0.290080 0.296115 0.300436 0.305030 0.309676 0.315125 0.317038 0.320659 0.322635 0.328680 0.332326 0.334524 0.343654 0.346859 0.350159 0.357865 0.361657 0.366239 0.378180 0.380127 0.385020 0.387692 0.392348 0.394051 0.403772 0.408751 0.412496 0.418965 0.425063 0.436616 0.441691 0.446376 0.452534 0.463456 0.466346 0.478994 0.480761 0.492254 0.499964 0.509919 0.512613 0.514984 0.518059 0.526445 0.538047 0.554197 0.563641 0.573225 0.590780 0.597786 0.613383 0.642086 0.667274 0.668822 0.704819 0.715001 0.734338 0.766614 0.782608 0.813212 0.815841 0.818756 0.832805 0.843169 0.844728 0.863990 0.875410 0.885947 0.901540 0.905220 0.920154 0.926773 0.936171 0.941466 0.950770 0.970985 0.979880 0.989133 0.992170 1.003985 1.006605 1.019622 1.030897 1.041946 1.057029 1.064732 1.070968 1.078111 1.085595 1.089749 1.122325 1.128450 1.129906 1.134598 1.139045 1.146809 1.158097 1.160986 1.164206 1.169690 1.180125 1.193240 1.205023 1.210231 1.225098 1.243222 1.256729 1.265831 1.276472 1.295328 1.342408 1.351354 1.371772 1.403871 1.437301 1.460329 1.508248 1.544445 1.552324 1.716142 1.739312 22.414482 22.447670 22.460721 22.523718 22.528205 22.558001 22.572073 22.595732 22.605229 22.618966 22.635540 22.657390 22.660861 22.663988 22.674960 22.686858 22.692742 22.698965 31.480784 31.545243 41.525008 41.576678 29.118325 29.117598 22.045912 22.049245 15.957937 15.958423 15.958261 15.959034 15.958383 15.957439 15.957038 15.958464 15.956073 15.957201 15.956982 15.957560 15.958078 15.957666 15.958252 15.957875 15.957934 15.957032 2.441731 2.389941 1.870245 2.055974 1.333660 1.374734 1.455444 1.474073 1.473604 1.469788 1.580007 1.508698 1.581859 1.535495 1.536743 1.518295 1.423033 1.445975 1.312809 1.218363 1.319014 1.235964 1.175292 1.150465 0.960229 1.044053 1.345377 1.075744 1.082619 1.210299 1.147262 1.054108 1.290383 1.142900 1.235347 1.187398 1.253444 1.223600 1.264518 1.310840 1.236933 1.349330 1.695279 1.419706 1.261247 1.343780 1.221582 1.254221 1.321756 1.357736 1.348019 1.185292 1.228199 1.280072 1.173222 1.074085 1.017860 1.508921 2.020972 1.140926 1.963141 2.230780 2.338539 1.685014 2.126759 1.315503 1.224939 1.301807 1.561453 0.964367 1.161932 1.258666 1.118522 1.064986 1.183316 1.159594 1.082093 1.333451 1.177167 1.278635 1.271499 1.315828 1.222088 1.161673 1.208713 1.334576 1.325872 1.148309 1.227272 1.160362 1.286699 1.423072 1.273146 1.338810 1.284524 1.243678 1.249679 1.219668 1.206698 1.316246 1.330856 1.311713 1.179431 1.227378 1.369652 1.372579 1.344961 1.431662 1.314784 1.434705 1.292631 1.391415 1.367738 1.363519 1.406116 1.403577 1.384090 1.260357 1.520243 1.370030 1.585168 1.582512 1.409889 1.723594 1.390162 1.361567 1.513115 1.591923 1.480036 1.482552 1.779789 1.648445 1.693019 1.881146 1.536391 1.611898 1.831867 1.721633 1.728788 1.854286 1.823000 1.951850 1.819772 1.997642 2.166641 1.784018 2.252110 1.925809 2.188250 1.797500 1.784785 2.128251 1.740650 1.994637 2.147012 2.020300 1.898676 2.235869 1.966306 2.207819 2.205562 2.271738 2.189477 2.509079 2.226592 2.393346 2.304515 1.864583 2.106606 1.946266 1.946764 1.971251 1.808041 2.425146 1.777891 2.140309 2.210075 2.299609 2.257591 2.347574 2.432959 2.282288 2.713131 2.570217 2.594835 2.849148 2.706338 2.857775 2.918943 2.710702 2.894762 2.944745 2.811076 2.934787 2.898840 2.939423 2.917908 2.919968 2.842576 2.832940 2.950473 2.738357 2.997191 2.831163 2.878701 2.933567 2.838002 2.689526 2.902149 2.578854 2.837612 2.624136 2.780224 2.759428 2.612731 2.698517 2.729637 2.677739 2.639586 2.719105 2.586661 2.645220 2.681180 2.798472 2.683811 2.720550 2.697564 2.794075 2.737128 2.718283 2.736683 2.818661 2.783892 2.805887 2.766345 2.814138 3.202406 2.926426 3.381507 3.008267 3.224425 3.415995 5.166156 5.097883 57.403006 57.403207 57.403060 57.411965 57.410892 57.411948 57.413282 57.385199 57.411563 57.390877 57.404828 57.387923 57.387698 57.382417 57.381942 57.376022 57.374602 57.391264 80.074437 80.071630 105.847242 105.843771 9.598733056050D+02 PT11076.100S 2018-04-23T05:22:45.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13234 0.85942 0.94508 0.88319 1.19037 1.10094 1.14326 0.40073 0.26286 0.31810 1.13242 0.85926 0.96900 0.83529 1.05575 1.28966 1.07292 0.38085 0.43148 0.19960 1.15954 0.83070 0.83873 0.79504 0.88633 1.00804 1.07318 0.07049 0.17090 0.25652 1.15922 0.83112 0.82858 0.70915 1.16046 0.96538 0.96989 0.46307 0.13227 0.13790 1.17436 0.81415 0.73307 0.62239 0.80441 0.91606 0.90061 0.06550 0.18072 0.12705 1.17434 0.81417 0.73355 0.60974 0.89839 0.89605 0.83808 0.10137 0.15447 0.13338 1.17431 0.81412 0.73078 0.62859 0.84918 0.84882 0.93851 0.04149 0.10384 0.18947 1.17427 0.81418 0.72484 0.61654 0.87674 0.91486 0.87716 0.11237 0.16152 0.12107 1.17428 0.81413 0.72187 0.63167 0.86933 0.90898 0.88503 0.06281 0.15212 0.15448 1.17427 0.81420 0.72229 0.62307 0.86512 0.91328 0.88880 0.04304 0.20139 0.14518 1.17428 0.81420 0.72305 0.61807 0.87315 0.90259 0.88807 0.06144 0.19617 0.15606 1.17438 0.81414 0.74664 0.60293 0.82893 0.80957 0.96169 0.08626 0.10180 0.19509 1.17437 0.81407 0.74224 0.62729 0.90811 0.88836 0.80508 0.12153 0.14271 0.11292 1.17429 0.81420 0.72429 0.62136 0.85607 0.91673 0.88646 0.04155 0.21526 0.15752 1.17432 0.81428 0.72921 0.64056 0.90719 0.80649 0.91347 0.12867 0.08854 0.20264 1.17428 0.81412 0.72170 0.63530 0.87030 0.90073 0.89194 0.05660 0.14285 0.14988 1.17423 0.81415 0.72255 0.67228 0.89225 0.89297 0.90518 0.13810 0.17900 0.16391 1.17429 0.81422 0.72449 0.61128 0.86714 0.89869 0.89561 0.06544 0.17832 0.17189 1.17452 0.81402 0.79222 0.24905 0.74602 0.86877 0.88296 0.13978 0.07403 0.04026 1.17426 0.81420 0.72654 0.63942 0.87242 0.91081 0.89675 0.07948 0.18465 0.15866 1.17447 0.81410 0.76313 0.42670 0.85595 0.93676 0.79207 0.06264 0.04989 0.15281 1.17440 0.81425 0.75410 0.57386 0.88501 0.93454 0.82101 0.22476 0.16766 0.27038 0.51622 0.31822 0.51439 0.27527 0.51240 0.27865 0.51257 0.29430 0.51397 0.30123 0.51109 0.28350 0.51032 0.26598 0.51227 0.25226 0.51777 0.29632 0.51582 0.28020 0.51426 0.28036 0.51253 0.25677 0.51463 0.28413 0.51464 0.28383 0.51521 0.28821 0.51600 0.27171 0.51607 0.28148 0.51590 0.28451 0.51443 0.26562 0.51602 0.29778 0.50406 0.24338 0.51333 0.28073 0.51839 0.29524 0.51497 0.28505 0.50608 0.25929 0.51176 0.26174 0.51395 0.27261 0.51533 0.28655 0.50340 0.20681 0.51195 0.27587 0.50986 0.28438 0.51963 0.26261 0.52119 0.26196 0.52071 0.25420 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 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0.44638 0.45253 0.46346 0.46635 0.47899 0.48076 0.49225 0.49996 0.50992 0.51261 0.51498 0.51806 0.52645 0.53805 0.55420 0.56364 0.57322 0.59078 0.59779 0.61338 0.64209 0.66727 0.66882 0.70482 0.71500 0.73434 0.76661 0.78261 0.81321 0.81584 0.81876 0.83280 0.84317 0.84473 0.86399 0.87541 0.88595 0.90154 0.90522 0.92015 0.92677 0.93617 0.94147 0.95077 0.97099 0.97988 0.98913 0.99217 1.00398 1.00661 1.01962 1.03090 1.04195 1.05703 1.06473 1.07097 1.07811 1.08559 1.08975 1.12233 1.12845 1.12991 1.13460 1.13905 1.14681 1.15810 1.16099 1.16421 1.16969 1.18013 1.19324 1.20502 1.21023 1.22510 1.24322 1.25673 1.26583 1.27647 1.29533 1.34241 1.35135 1.37177 1.40387 1.43730 1.46033 1.50825 1.54445 1.55232 1.71614 1.73931 22.41448 22.44767 22.46072 22.52372 22.52820 22.55800 22.57207 22.59573 22.60523 22.61897 22.63554 22.65739 22.66086 22.66399 22.67496 22.68686 22.69274 22.69897 31.48078 31.54524 41.52501 41.57668 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 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0.51522 0.29229 0.51196 0.29374 0.51586 0.27083 0.51548 0.27061 0.51198 0.29192 0.51357 0.27221 0.51493 0.30349 0.50860 0.23298 0.51470 0.28372 0.51327 0.28704 0.51355 0.29721 0.50890 0.25083 0.51022 0.26758 0.51348 0.28234 0.51385 0.28944 0.49830 0.20411 0.51266 0.27587 0.51018 0.29413 0.51571 0.27292 0.51332 0.27403 0.51270 0.26663 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.246586 -0.269040 -0.084622 -0.349330 -0.326545 -0.350494 -0.338320 -0.384465 -0.382589 -0.347999 -0.379363 -0.317574 -0.327786 -0.404738 -0.392087 -0.377888 -0.535991 -0.375247 0.209875 -0.457461 -0.038286 -0.595846 0.168559 0.199386 0.210887 0.186664 0.190067 0.208998 0.219090 0.233838 0.183015 0.194035 0.203431 0.205473 0.201302 0.192498 0.194303 0.213306 0.213911 0.196096 0.214219 0.181575 0.258419 0.201576 0.199692 0.189241 0.240277 0.222202 0.204184 0.196710 0.297586 0.211461 0.195694 0.211367 0.212647 0.220674 0.00000 -5.53852534e-01 -9.14165689e-02 1.54654693e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4078 -0.2324 3.9309 4.1819 -150.2811 -132.4230 -140.5950 13.0034 -18.9002 3.6088 -9.1814 8.6767 0.5047 13.0034 -18.9002 3.6088 -73.7277 -5.3419 1.8190 -16.6328 -21.8346 43.1531 8.3405 -20.6290 22.4230 -27.3512 -10441.9233 -4137.5084 -715.8779 306.8387 -337.3881 166.5311 -13.6388 32.2702 61.4869 -2373.0287 -1821.8375 -824.7482 100.8802 -40.0740 95.9534 0 -964.9323673 5.964E-9 7.508E-6 -6.8261409,6.4509217,0.3752192,9.6677024,-14.051869,2.6830499 C01 [X(C18H34N2O2)] -0.5538525 -0.0914166 1.5465469 @ -0.000003933 -0.000011336 0.000005572 -0.000001146 0.000005443 0.000035146 0.000010683 -0.000003002 -0.000000313 0.000019744 -0.000006806 0.000022617 0.000000097 0.000003418 0.000010976 -0.000009188 0.000009657 -0.000005735 0.000000062 -0.000000717 0.000009082 -0.000006774 0.000022259 -0.000014301 -0.000002390 0.000007974 0.000001106 -0.000000021 -0.000009433 -0.000005166 0.000004987 -0.000002151 -0.000007339 0.000002167 0.000003305 -0.000006222 -0.000019788 0.000001860 -0.000012693 -0.000009185 0.000002359 -0.000002339 0.000001018 0.000009054 -0.000005129 0.000000820 0.000001166 0.000002638 0.000024545 -0.000001179 0.000008022 0.000004549 -0.000007672 -0.000005441 0.000009853 -0.000008473 -0.000038935 -0.000000614 -0.000002885 0.000007628 0.000007949 -0.000010892 -0.000003272 -0.000008769 0.000008349 0.000001411 -0.000005228 -0.000004641 -0.000008483 0.000002318 0.000000798 -0.000002309 -0.000002437 -0.000001687 -0.000004694 -0.000002545 -0.000004960 -0.000002097 -0.000001267 0.000000316 -0.000002437 -0.000004848 0.000003172 -0.000004750 -0.000001101 0.000006458 -0.000002742 0.000009599 -0.000004284 -0.000004817 0.000001289 -0.000003262 0.000003697 0.000001695 -0.000003910 0.000002690 0.000008923 0.000003430 0.000002270 -0.000003579 0.000004623 0.000003308 0.000002115 -0.000001312 0.000001910 -0.000001412 0.000001905 0.000005136 -0.000003241 0.000001381 -0.000003603 -0.000000953 -0.000000346 -0.000004022 0.000004088 0.000004155 0.000002354 0.000004245 -0.000001026 0.000002317 -0.000004619 -0.000003526 0.000000547 0.000005549 0.000000372 0.000002587 -0.000007145 -0.000000061 -0.000001979 -0.000006187 0.000000481 -0.000003077 -0.000000332 -0.000007282 0.000004890 -0.000000680 -0.000004169 0.000005191 -0.000003060 0.000008481 -0.000000683 -0.000007840 0.000008349 -0.000008161 0.000001868 0.000003096 0.000002849 0.000000152 -0.000000588 0.000005409 -0.000009392 0.000004931 -0.000007617 0.000000179 -0.000003599 0.000003497 -0.000000817 -0.000005636 0.000001221 0.000002125 -0.000005469 0.000005906 -0.000003989 -0.000005160 0.000007735 0.000001860 -0.000001329 0.000000644 276.2047999999998 AuxInfo=1/0/N:22,21,20,18,16,11,9,10,14,8,17,15,5,6,7,12,13,19,4,3,2,1/E:(14,15)(16,17)/CRV:1.3,2.3,18.3,21.1/rA:56OO1NNCCCCCCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;;s9;s9;s1s6;s1s7;s10;s4s8;s11;s14;s16;s2s4s17;s18;s20;s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000294309 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H34N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:22,21,20,18,16,11,9,10,14,8,17,15,5,6,7,12,13,19,4,3,2,1/E:(14,15)(16,17)/CRV:1.3,2.3,18.3,21.1/rA:56OO1NNCCCCCCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;;s9;s9;s1s6;s1s7;s10;s4s8;s11;s14;s16;s2s4s17;s18;s20;s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32556.inp" -scrdir="/scratch/" chk=000294309-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000054 0.071626 0.023129 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.763336e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1859.3241830820 288 664 288 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C18H34N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:22,21,20,18,16,11,9,10,14,8,17,15,5,6,7,12,13,19,4,3,2,1/E:(14,15)(16,17)/CRV:1.3,2.3,18.3,21.1/rA:56OO1NNCCCCCCCCCCCCCCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s5;;s9;s9;s1s6;s1s7;s10;s4s8;s11;s14;s16;s2s4s17;s18;s20;s21;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s4;s20;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2876121 0.1324669 0.0972223 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 99354 LenC2= 16977 LenP2D= 50922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.27D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -964.436682073262 -964.449939854571 -0.013257781309 -964.740007234138 -0.290067379567 -963.699457891181 1.040549342957 -964.837958976900 -1.138501085719 -964.929984056231 -0.092025079331 -964.932113108434 -0.002129052203 -964.932471513849 -0.000358405415 -964.932498945817 -0.000027431968 -964.932296182539 0.000202763278 -964.932292824900 0.000003357639 -964.932296988959 -0.000004164059 -964.932296973484 0.000000015475 -964.932297053688 -0.000000080204 -964.932297063078 -0.000000009390 -964.932297063155 -0.000000000077 -964.932297063202 -0.000000000047 -964.932297063 17 9.598736754377e+02 -5.963729355251e+03 2.179599199668e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306614. IVT= 271438 IEndB= 271438 NGot= 939524096 MDV= 73286123 LenX= 73286123 LenY= 73202738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523244 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878051371. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 2.23D+02 5.19D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 6.31D+01 2.54D+00. 168 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 9.06D-02 4.85D-02. 168 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 2.94D-05 3.89D-04. 70 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.60D-09 3.80D-06. 3 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 9.31D-14 3.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 745 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.462 16.814 221.436 5.213 -3.670 176.468 318.729 19.257 356.070 5.758 -16.613 332.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6552.700S 2018-04-23T05:50:22.000+02:00 -18.75793 -18.72508 -14.02346 -13.99672 -9.99362 -9.93925 -9.93852 -9.93517 -9.92589 -9.92410 -9.92170 -9.90534 -9.90475 -9.89843 -9.89603 -9.89098 -9.89086 -9.89070 -9.88886 -9.88837 -9.88743 -9.88375 -0.93761 -0.93146 -0.84353 -0.83767 -0.73797 -0.72605 -0.71071 -0.69904 -0.69794 -0.67058 -0.64770 -0.62934 -0.59758 -0.58683 -0.58247 -0.55226 -0.53804 -0.52123 -0.51747 -0.51322 -0.50328 -0.48767 -0.46019 -0.44976 -0.43368 -0.42568 -0.42036 -0.41756 -0.41418 -0.41200 -0.40243 -0.39556 -0.39106 -0.38467 -0.37815 -0.37055 -0.36666 -0.36121 -0.35753 -0.35101 -0.34385 -0.33952 -0.33733 -0.33287 -0.32070 -0.31658 -0.31516 -0.31191 -0.30867 -0.30407 -0.29886 -0.29453 -0.28985 -0.28838 -0.28143 -0.27931 -0.27457 -0.26440 -0.25608 -0.21567 -0.21454 -0.20239 -0.19371 -0.17195 -0.01945 -0.01556 0.03619 0.04934 0.05136 0.06401 0.07415 0.09135 0.09460 0.10084 0.10313 0.10685 0.10909 0.11473 0.11701 0.12113 0.12465 0.12567 0.12838 0.13162 0.13404 0.13797 0.14512 0.14635 0.15222 0.15575 0.15666 0.15951 0.16406 0.16503 0.17474 0.17559 0.17896 0.18168 0.18560 0.18598 0.18861 0.18989 0.19282 0.19547 0.19817 0.19966 0.20396 0.20536 0.20988 0.21253 0.21490 0.22037 0.22555 0.22771 0.23421 0.23569 0.24421 0.25299 0.25923 0.26216 0.26378 0.27406 0.28749 0.29008 0.29610 0.30044 0.30502 0.30967 0.31513 0.31704 0.32066 0.32264 0.32868 0.33233 0.33453 0.34365 0.34686 0.35016 0.35787 0.36166 0.36625 0.37818 0.38013 0.38502 0.38769 0.39235 0.39405 0.40377 0.40875 0.41250 0.41897 0.42507 0.43662 0.44169 0.44638 0.45254 0.46347 0.46635 0.47900 0.48076 0.49225 0.49997 0.50992 0.51262 0.51499 0.51806 0.52645 0.53805 0.55421 0.56365 0.57322 0.59079 0.59780 0.61338 0.64211 0.66728 0.66882 0.70483 0.71501 0.73434 0.76662 0.78261 0.81322 0.81586 0.81876 0.83282 0.84318 0.84474 0.86399 0.87542 0.88595 0.90155 0.90523 0.92015 0.92678 0.93617 0.94147 0.95077 0.97098 0.97988 0.98914 0.99217 1.00399 1.00660 1.01963 1.03090 1.04195 1.05703 1.06473 1.07097 1.07811 1.08559 1.08976 1.12233 1.12845 1.12991 1.13460 1.13905 1.14681 1.15810 1.16099 1.16421 1.16969 1.18012 1.19324 1.20502 1.21023 1.22510 1.24322 1.25673 1.26583 1.27647 1.29533 1.34241 1.35136 1.37177 1.40387 1.43730 1.46033 1.50825 1.54445 1.55233 1.71615 1.73932 22.41448 22.44767 22.46073 22.52372 22.52821 22.55801 22.57208 22.59574 22.60523 22.61897 22.63554 22.65739 22.66087 22.66399 22.67496 22.68686 22.69275 22.69897 31.48079 31.54524 41.52501 41.57668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.246573 -0.269067 -0.084644 -0.349293 -0.326366 -0.350677 -0.338114 -0.384504 -0.382566 -0.347903 -0.379345 -0.317488 -0.327885 -0.404716 -0.392062 -0.377888 -0.536003 -0.375208 0.209882 -0.457533 -0.038251 -0.595883 0.168504 0.199367 0.210909 0.186701 0.190028 0.208919 0.219081 0.233814 0.183005 0.194033 0.203402 0.205436 0.201288 0.192486 0.194298 0.213283 0.213925 0.196118 0.214216 0.181559 0.258402 0.201574 0.199694 0.189235 0.240256 0.222210 0.204174 0.196707 0.297563 0.211486 0.195701 0.211380 0.212650 0.220683 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.246573 -0.269067 -0.084644 -0.051730 0.041505 0.046933 0.060834 0.068391 -0.005528 0.060935 0.014430 0.090093 0.082157 -0.008940 0.067913 0.011041 -0.073537 0.025673 0.209882 -0.050346 0.173129 -0.162551 0.00000 -5.70268836e-01 1.70155304e-01 -1.53375950e+00 2.41461815e+02 1.68144670e+01 2.21436267e+02 5.21257144e+00 -3.66952855e+00 1.76467788e+02 -12.6121 -3.1588 -2.7191 -0.0004 -0.0003 0.0004 9.6921 12.7035 21.1069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.6731 11.6973 20.8429 21.8424 36.0251 40.1820 48.0992 53.0570 69.6591 78.7359 88.2332 99.6919 107.2727 131.6261 141.3021 146.5824 159.7867 174.4919 202.5140 230.5334 243.3804 251.4281 271.1408 304.2564 320.8788 360.0317 374.6316 387.0549 398.7754 403.6469 443.4515 462.0641 470.0770 478.7348 510.1794 535.0663 589.5501 609.0374 638.8439 673.1273 717.6037 727.3400 746.5642 758.8166 770.1915 799.3396 808.9263 830.4965 842.1369 860.5618 887.8664 892.1943 911.9537 919.2580 938.7518 942.8016 974.6213 982.8303 1002.5715 1005.9825 1008.3278 1021.6848 1027.8974 1032.5904 1053.0491 1054.0945 1063.7662 1070.9513 1077.0220 1080.2994 1082.3052 1092.4928 1098.4258 1108.8504 1125.1909 1131.3759 1154.3031 1173.3996 1177.0539 1191.9657 1210.6879 1211.6296 1217.8108 1239.1228 1249.5748 1252.3765 1256.9594 1267.3533 1270.6146 1275.7317 1281.4142 1286.4166 1291.5013 1292.7922 1296.5487 1297.7518 1300.8905 1315.8426 1321.6977 1326.3110 1332.3773 1345.0243 1346.9334 1354.7598 1358.9782 1360.3145 1365.4616 1371.8014 1390.1326 1425.0866 1443.5279 1444.8489 1446.6159 1450.9814 1455.5818 1455.8363 1457.7381 1459.6256 1462.0477 1462.6719 1464.4809 1471.6873 1478.5397 1479.5727 1485.2592 1486.9355 1614.8569 1657.4207 2814.5389 2846.1353 2862.0605 2946.5812 2950.6895 2952.0617 2952.8935 2956.5175 2957.4057 2960.1233 2965.1257 2970.2375 2983.6265 2990.2465 2992.5603 2996.7249 2999.7784 3003.4388 3004.2627 3011.4777 3023.6734 3024.7916 3038.1774 3041.9540 3044.5535 3066.2204 3069.4671 3075.8886 3076.4410 3079.4992 3082.3937 3089.7632 3192.9863 3557.0001 2.3236 4.0089 5.0260 3.9886 4.6085 3.1813 3.2586 3.9924 3.7588 1.9478 3.1905 2.6540 3.0865 2.0688 2.3577 2.2494 2.5507 3.2950 2.7782 3.5298 1.7875 3.8319 2.6412 2.3510 2.3127 2.5928 2.6541 3.3045 2.6395 2.0164 3.1564 2.5272 2.8218 3.2027 2.6200 1.4100 2.4350 2.0591 1.5441 2.4418 1.0692 1.1412 1.7849 1.3089 2.1804 1.8541 2.5079 1.6825 1.5834 2.1525 1.4873 2.4848 2.3286 1.9526 1.6663 1.4470 1.6295 2.6423 1.1397 2.5488 2.8246 2.8640 2.1530 1.7371 1.5553 2.0991 2.7174 2.3443 2.7080 2.2062 2.5820 2.8780 3.0299 2.2754 2.1829 2.5361 2.4436 1.3210 1.9854 1.0636 1.2966 1.5039 1.3444 1.5080 1.3274 1.3756 1.3081 1.4571 1.3390 1.1217 1.1643 1.1443 1.2384 1.1504 1.1801 1.1955 1.2210 1.3121 1.2625 1.3750 1.2808 1.4755 1.2840 1.6534 1.3425 1.5423 1.3572 1.2650 1.4649 1.1769 1.1550 1.0817 1.0877 1.0918 1.0884 1.0962 1.0904 1.0789 1.0710 1.0898 1.0842 1.0961 1.1000 1.1056 1.3365 1.3521 6.4754 4.7419 1.0702 1.0703 1.0688 1.0592 1.0593 1.0614 1.0624 1.0661 1.0600 1.0661 1.0599 1.0597 1.0957 1.0723 1.0927 1.0871 1.0630 1.0609 1.0958 1.0989 1.0896 1.1014 1.1030 1.0887 1.1033 1.0998 1.0800 1.0975 1.1022 1.0977 1.0977 1.0734 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5.6490 5.7655 5.7520 5.6361 5.6383 5.8270 5.8717 5.8695 5.9372 5.9984 5.9353 6.0255 6.0924 5.9950 6.1176 6.1463 6.1335 6.1450 6.0378 6.6950 8.0323 0.1144 0.5758 1.0300 2.7825 5.2972 0.1166 0.5243 4.1651 0.3718 0.2986 0.9812 0.8232 1.0928 0.0777 0.1905 0.0702 0.9983 3.5089 0.8519 7.3223 1.9810 0.3986 0.4321 10.4552 10.1358 3.6021 5.3037 1.8354 0.1100 2.0207 4.1658 1.0158 1.2051 12.1200 10.9734 123.0890 18.5811 7.5117 17.0722 3.5739 17.7162 0.3178 4.1922 4.4532 13.4524 14.7177 8.4237 2.8804 0.2429 2.3955 1.4997 7.7493 6.8351 2.2371 35.9156 55.7344 1.9142 0.9457 14.0011 21.7108 4.1888 0.2405 9.8734 8.6529 3.7706 29.9537 1.3778 7.1849 0.2458 0.0980 5.5375 4.2354 48.3149 0.5247 12.6100 57.2227 5.7501 11.2039 2.8195 1.7764 1.3746 2.2998 10.3021 10.9186 1.2213 7.4059 16.8956 36.5000 3.0099 1.7053 0.4312 1.3318 2.7038 1.2860 3.2504 27.7013 4.8681 2.7719 3.8013 1.0366 3.7419 0.7457 13.5683 0.1300 3.3745 0.5296 1.5410 2.0487 4.5843 3.8013 49.0225 1.3104 4.2221 27.4578 1.4904 21.6701 1.7926 0.9762 2.0915 0.3789 0.6162 4.6854 9.8057 5.4192 75.5784 106.9259 160.6382 20.6730 73.9439 93.0218 144.0833 2.2983 0.6018 8.1642 29.1441 31.6413 2.1534 103.9955 63.5440 109.5784 1.2629 22.9101 10.8904 25.8435 45.6447 18.3529 9.8596 7.3200 61.7998 0.9229 10.8550 29.8855 263.1429 47.0449 51.0782 35.1506 17.6424 26.0244 35.1031 7.9022 34.0411 8.9852 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.03 -0.07 -0.05 0.00 -0.01 0.02 0.03 -0.03 -0.01 0.00 0.01 0.03 0.02 -0.02 0.01 0.03 -0.05 -0.02 0.02 -0.04 -0.02 0.03 -0.01 0.02 -0.02 0.05 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.04 -0.06 -0.04 0.04 -0.06 -0.04 -0.02 0.01 0.00 0.02 0.01 0.04 -0.04 0.12 -0.01 -0.02 0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.02 -0.05 0.17 -0.01 -0.02 0.02 -0.03 -0.04 0.02 0.15 0.00 -0.02 0.00 0.02 -0.01 0.02 0.03 -0.04 -0.02 0.00 -0.05 -0.02 0.00 -0.05 -0.02 0.03 -0.03 -0.01 0.05 -0.01 0.02 0.03 -0.01 0.01 -0.04 0.11 0.06 -0.03 0.10 -0.08 0.01 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