Gaussian 09 GINC-KIMIK2123 CBGUSER 000052783 EM64L-G09RevD.01 18-May-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 302.2634999999998 0 1 AuxInfo=1/0/N:13,24,25,23,21,7,9,20,22,19,4,18,12,10,6,3,8,16,15,5,17,14,2,11,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,19.3,21.3,22.3,24.3/rA:56NCCCCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4;s1;s7s8;s5;s5;s10;s1;s11;s12;s14;s15s16;s11;s14;s15;s18;s17;s19s21;s20;s22s24;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31177.inp" -scrdir="/scratch/" chk=000052783.chk nprocshared=8 mem=31GB #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 000052783 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 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 2 8 13 3 4 26 6 27 28 7 29 30 6 10 11 31 32 33 9 34 35 9 36 37 38 39 12 40 41 14 18 15 42 43 44 45 46 16 19 17 20 17 47 48 22 21 49 23 50 24 51 23 52 25 53 54 25 55 56 1.4812 1.4736 1.4658 1.5354 1.5421 1.0996 1.5199 1.0961 1.0951 1.5232 1.0979 1.0927 1.532 1.5445 1.5242 1.1021 1.0976 1.0854 1.5206 1.0956 1.0969 1.527 1.0982 1.097 1.0958 1.0974 1.5302 1.0983 1.1 1.4108 1.415 1.5092 1.0991 1.0941 1.0939 1.0966 1.0957 1.51 1.4131 1.4057 1.4067 1.5078 1.0895 1.1 1.4066 1.3946 1.0886 1.3923 1.0884 1.3943 1.0878 1.385 1.0858 1.3937 1.0877 1.0856 1.3895 1.0859 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 8 1 1 1 3 3 4 2 2 2 6 6 27 2 2 2 7 7 29 6 6 6 10 10 11 3 3 3 5 5 32 4 4 4 9 9 34 1 1 1 9 9 36 7 7 7 8 8 38 5 5 5 12 12 40 5 5 14 10 10 10 15 15 42 1 1 1 44 44 45 11 11 16 12 12 17 14 14 14 17 17 47 15 15 16 11 11 21 14 14 23 15 15 24 18 18 23 17 17 25 19 19 21 20 20 25 22 22 24 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 8 13 13 3 4 26 4 26 26 6 27 28 27 28 28 7 29 30 29 30 30 10 11 31 11 31 31 5 32 33 32 33 33 9 34 35 34 35 35 9 36 37 36 37 37 8 38 39 38 39 39 12 40 41 40 41 41 14 18 18 15 42 43 42 43 43 44 45 46 45 46 46 16 19 19 17 20 20 17 47 48 47 48 48 16 22 22 21 49 49 23 50 50 24 51 51 23 52 52 25 53 53 21 54 54 25 55 55 24 56 56 111.1744 112.5395 109.1293 112.6771 110.3118 108.7524 108.1238 108.504 108.3699 110.7724 108.9 110.6829 111.5709 107.5919 107.2675 111.922 110.2777 112.1312 109.3825 105.6282 107.2883 114.6243 113.1911 104.1703 115.9872 101.5136 105.3255 110.765 109.2335 111.5053 109.2 109.3855 106.6428 110.1697 110.1312 109.6617 110.052 109.6515 107.1224 111.8116 110.6476 109.7701 109.6161 107.6635 107.1789 110.9875 109.7513 109.6138 109.7765 109.6598 106.9655 118.3765 109.6815 105.9451 110.4532 105.9514 105.5007 125.7437 116.3275 117.9188 113.4329 107.5138 112.8142 107.8895 110.6104 103.9669 111.4881 110.6898 112.1575 105.1379 109.0747 107.9965 124.2896 119.1271 116.551 122.1695 118.8053 119.0242 112.8047 112.0935 109.2796 111.1404 108.7228 102.2131 121.7582 119.286 118.9262 122.0653 120.3066 117.6279 121.701 120.0788 118.2199 121.0565 120.3109 118.6326 119.6929 120.0579 120.2492 120.9748 120.2445 118.7803 119.493 120.181 120.3259 119.8557 120.0296 120.1147 119.8021 120.0547 120.1427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 8 8 8 13 13 13 2 2 2 13 13 13 2 2 2 8 8 8 1 1 1 4 4 4 26 26 26 1 1 1 3 3 3 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 10 10 10 11 11 11 31 31 31 6 6 6 11 11 11 31 31 31 6 6 10 10 31 31 4 4 4 34 34 34 35 35 35 1 1 1 36 36 36 37 37 37 5 5 5 40 40 40 41 41 41 5 5 18 18 5 5 14 14 10 10 42 42 43 43 11 11 11 19 19 19 11 11 16 16 12 12 20 20 12 12 17 17 14 14 47 47 48 48 15 15 16 16 11 11 49 49 14 14 50 50 15 15 51 51 18 18 52 52 17 17 53 53 20 20 55 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 2 2 2 2 2 2 8 8 8 8 8 8 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 17 17 17 17 17 17 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 3 4 26 3 4 26 9 36 37 9 36 37 44 45 46 44 45 46 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 5 32 33 5 32 33 5 32 33 9 34 35 9 34 35 9 34 35 3 32 33 3 32 33 3 32 33 12 40 41 12 40 41 12 40 41 14 18 14 18 14 18 8 38 39 8 38 39 8 38 39 7 38 39 7 38 39 7 38 39 15 42 43 15 42 43 15 42 43 16 19 16 19 21 49 21 49 17 20 17 20 17 20 17 47 48 17 47 48 23 50 23 50 16 22 16 22 24 51 24 51 15 22 15 22 15 22 25 53 25 53 23 52 23 52 21 54 21 54 25 55 25 55 19 54 19 54 24 56 24 56 22 56 22 56 -178.6189 -57.6783 61.043 58.6119 179.5525 -61.7261 58.8434 -63.652 178.259 -176.4442 61.0605 -57.0286 -69.0666 174.2748 53.5851 167.0233 50.3648 -70.3249 -176.2505 60.6914 -56.9942 61.5672 -61.4909 -179.1765 -55.7698 -178.8279 63.4865 55.6169 -66.393 174.117 179.2391 57.2291 -62.2609 -63.3376 174.6524 55.1624 179.0858 58.7681 -58.8452 -59.4151 -179.7328 62.6539 57.9847 -62.333 -179.9463 -53.3421 -174.9223 67.4348 69.1792 -52.401 -170.0439 -175.6358 62.784 -54.8589 -165.4505 -45.1129 71.2487 58.4338 178.7715 -64.8669 -55.4404 64.8972 -178.7412 -52.2716 179.7751 66.3604 82.5859 -45.3674 -158.7821 -163.8757 68.1711 -45.2436 70.5919 -108.2317 -64.8972 116.2793 -176.2325 4.9439 53.0936 174.6131 -68.1876 174.7209 -63.7596 53.4396 -67.6895 53.83 171.0293 -56.4377 -177.9424 64.8165 66.6447 -54.86 -172.1011 -177.088 61.4073 -55.8338 -93.1914 147.61 33.5736 34.398 -84.8006 161.163 148.1798 28.9812 -85.0552 2.8286 -179.3163 -178.3647 -0.5096 179.2513 -0.6037 0.3319 -179.5232 77.334 -102.3079 -163.6829 16.6752 -50.5813 129.7767 83.4696 -42.8945 -155.468 -94.4358 139.2001 26.6265 0.451 -179.347 178.47 -1.328 -1.6896 -179.6879 177.9516 -0.0467 179.8835 -0.0168 0.2301 -179.6702 -87.2248 90.7805 39.6475 -142.3472 151.3965 -30.5982 -0.2061 179.5484 -178.2615 1.4929 -0.069 179.975 179.7898 -0.1662 -0.1837 179.9304 179.618 -0.2679 -0.1611 179.9466 179.7408 -0.1515 -0.0106 179.8752 179.9453 -0.1689 0.2781 -179.9701 -179.4799 0.2719 -0.0935 -179.8451 179.7987 0.0472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 336 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 113193 LenC2= 19458 LenP2D= 59915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.44D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00275 0.00434 0.00568 0.00581 0.00728 0.00880 0.00943 0.01067 0.01097 0.01212 0.01292 0.01466 0.01584 0.01703 0.01741 0.02014 0.02028 0.02049 0.02076 0.02082 0.02086 0.02180 0.02190 0.02200 0.02206 0.02213 0.02245 0.02300 0.02489 0.03096 0.03361 0.03489 0.03917 0.04049 0.04068 0.04302 0.04507 0.04644 0.04791 0.04865 0.04902 0.04928 0.04975 0.05028 0.05368 0.05597 0.05722 0.06023 0.06116 0.06421 0.06512 0.06995 0.07181 0.07480 0.07917 0.08018 0.08202 0.08343 0.08482 0.08591 0.08662 0.09001 0.09260 0.09355 0.09597 0.09980 0.10322 0.10916 0.11435 0.12106 0.12171 0.12538 0.13480 0.14389 0.15636 0.15896 0.15936 0.15987 0.15999 0.16000 0.16000 0.16001 0.16003 0.16003 0.16025 0.16116 0.16160 0.17984 0.18644 0.20089 0.20609 0.21999 0.22000 0.22344 0.22582 0.22611 0.22718 0.23169 0.24355 0.24573 0.24746 0.25526 0.27704 0.27913 0.28842 0.28955 0.29274 0.29477 0.29644 0.29916 0.30172 0.30623 0.30917 0.31775 0.32522 0.33495 0.33590 0.33709 0.33783 0.33797 0.33871 0.33899 0.33927 0.33972 0.34015 0.34021 0.34053 0.34084 0.34121 0.34145 0.34183 0.34230 0.34307 0.34332 0.34408 0.34673 0.34787 0.34963 0.34989 0.35072 0.35085 0.35289 0.35299 0.35311 0.35339 0.35802 0.36219 0.37202 0.39835 0.40390 0.40920 0.41205 0.43470 0.44228 0.45419 0.45719 0.46008 0.46256 0.47040 0.47545 0.65910 RFO step: Lambda=-2.26063675D-07. 1 2 3 0.00230151 0.00000253 0.00000000 0.00000147 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 2.83184 2.81183 2.79578 2.92929 2.92994 2.13235 2.92335 2.09256 2.09276 2.91642 2.09472 2.08939 2.94957 2.95831 2.90859 2.10002 2.10078 2.08614 2.91350 2.09183 2.09807 2.90841 2.12457 2.09078 2.09272 2.09207 2.94899 2.09237 2.09757 2.70347 2.68686 2.87856 2.09134 2.09343 2.08253 2.08783 2.11829 2.89570 2.68222 2.69284 2.68149 2.88763 2.08273 2.08891 2.67752 2.66635 2.07382 2.66529 2.07364 2.66891 2.07379 2.66700 2.07069 2.66799 2.07353 2.07062 2.66996 2.07097 2.07082 1.94910 1.98970 1.92572 1.94272 1.90643 1.90973 1.94359 1.87932 1.88064 1.98795 1.89823 1.90868 1.92644 1.87520 1.86320 1.96305 1.88389 1.90713 1.91511 1.91302 1.87962 1.96349 1.98089 1.82791 2.04007 1.79839 1.82238 1.96921 1.90542 1.91503 1.88115 1.93357 1.85546 1.92113 1.92543 1.90906 1.93428 1.90771 1.86524 1.94931 1.93828 1.88428 1.90101 1.91896 1.87033 1.91842 1.93637 1.91624 1.91155 1.89912 1.88142 2.09763 1.89713 1.83874 1.89725 1.86218 1.85635 2.19019 2.03597 2.05648 2.01795 1.86872 1.91065 1.87986 1.93456 1.84241 1.93763 1.89915 1.97864 1.87396 1.88966 1.88119 2.15795 2.07876 2.04554 2.13112 2.08033 2.07173 1.96084 1.93264 1.89197 1.91543 1.89787 1.86195 2.11319 2.08328 2.08647 2.13992 2.06777 2.07548 2.13262 2.06822 2.08235 2.12262 2.07481 2.08574 2.08145 2.09682 2.10489 2.11927 2.07666 2.08725 2.07702 2.09979 2.10638 2.08561 2.09677 2.10078 2.08382 2.09801 2.10135 3.12071 -1.00917 1.04570 0.92341 3.07672 -1.15160 1.05158 -1.07430 -3.11993 -2.99956 1.15774 -0.88789 -1.15670 3.06779 0.97488 2.91694 0.85824 -1.23467 3.12864 0.97218 -1.05646 0.99668 -1.15978 3.09477 -1.06144 3.06529 1.03665 0.96746 -1.14772 3.09610 3.12026 1.00508 -1.03429 -1.10561 3.06240 1.02303 2.92892 0.83780 -1.18917 -1.21319 2.97887 0.95191 0.81211 -1.27901 2.97721 -0.94470 -3.08469 1.15160 1.15253 -0.98746 -3.03436 -3.06999 1.07321 -0.97369 -2.85079 -0.74574 1.27753 1.06665 -3.11149 -1.08821 -0.91019 1.19486 -3.06505 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0.00140 0.00096 0.00122 0.00077 -0.00070 -0.00071 -0.00053 -0.00054 0.00019 -0.00001 0.00006 -0.00014 0.00013 -0.00008 -0.00082 -0.00062 -0.00114 -0.00038 -0.00018 -0.00069 -0.00043 -0.00038 -0.00086 -0.00081 -0.00025 -0.00025 -0.00005 -0.00005 0.00006 0.00019 -0.00013 0.00000 -0.00020 -0.00019 -0.00072 -0.00072 -0.00001 0.00000 0.00013 0.00019 0.00012 0.00018 -0.00009 -0.00011 -0.00008 -0.00011 -0.00020 0.00008 -0.00025 0.00003 0.00024 0.00018 0.00011 0.00004 0.00045 0.00017 0.00048 0.00020 -0.00003 -0.00002 -0.00009 -0.00008 -0.00016 -0.00017 -0.00009 -0.00010 0.00015 0.00001 0.00001 -0.00008 -0.00011 0.00006 -0.00005 -0.00002 -0.00003 0.00007 -0.00001 0.00006 -0.00014 0.00002 0.00018 -0.00001 0.00008 0.00007 -0.00010 0.00002 -0.00003 -0.00005 0.00011 0.00004 0.00007 0.00000 -0.00015 0.00004 -0.00001 -0.00002 -0.00008 0.00008 -0.00003 0.00002 -0.00007 0.00005 0.00008 -0.00004 -0.00002 -0.00002 -0.00008 0.00001 0.00008 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00022 0.00040 -0.00026 0.00007 -0.00005 -0.00008 -0.00010 -0.00005 0.00021 -0.00013 0.00006 0.00005 0.00026 -0.00020 -0.00004 0.00016 -0.00023 -0.00007 -0.00005 0.00007 0.00011 -0.00014 -0.00003 -0.00012 0.00023 0.00005 -0.00002 0.00012 -0.00015 0.00034 -0.00045 0.00016 -0.00005 0.00000 -0.00027 -0.00001 -0.00003 0.00026 0.00006 0.00013 -0.00006 -0.00012 0.00001 0.00003 0.00001 0.00019 -0.00004 0.00002 -0.00032 0.00017 -0.00003 0.00014 -0.00015 0.00005 -0.00014 0.00014 -0.00003 0.00000 -0.00004 0.00003 -0.00014 0.00004 0.00020 0.00008 -0.00024 0.00008 0.00006 -0.00005 -0.00006 0.00008 -0.00002 0.00001 0.00001 -0.00005 0.00004 -0.00012 0.00006 0.00006 0.00004 -0.00017 -0.00004 0.00004 -0.00010 0.00024 0.00018 -0.00007 -0.00011 0.00003 -0.00007 0.00004 0.00005 -0.00008 0.00003 0.00001 -0.00008 0.00007 -0.00003 0.00001 0.00003 0.00004 -0.00005 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00010 -0.00021 -0.00003 0.00011 -0.00001 0.00017 0.00007 0.00001 0.00011 0.00023 0.00018 0.00028 0.00101 0.00091 0.00098 0.00120 0.00110 0.00117 0.00253 0.00223 0.00222 0.00261 0.00232 0.00231 0.00243 0.00214 0.00213 0.00014 0.00026 0.00029 0.00012 0.00025 0.00028 0.00014 0.00027 0.00030 -0.00044 0.00015 0.00010 -0.00026 0.00033 0.00028 -0.00029 0.00031 0.00026 0.00032 0.00054 0.00064 0.00009 0.00031 0.00041 0.00025 0.00046 0.00056 0.00056 0.00014 -0.00009 0.00039 -0.00003 -0.00026 0.00050 0.00008 -0.00015 -0.00051 -0.00027 -0.00019 -0.00046 -0.00022 -0.00014 -0.00034 -0.00010 -0.00002 -0.00008 0.00014 -0.00008 0.00014 -0.00025 -0.00003 -0.00055 -0.00085 -0.00089 -0.00091 -0.00121 -0.00125 -0.00070 -0.00100 -0.00104 0.00020 0.00033 0.00045 0.00021 0.00034 0.00046 0.00024 0.00037 0.00049 0.00021 0.00016 -0.00006 -0.00004 -0.00009 -0.00030 -0.00007 -0.00012 -0.00033 0.00066 0.00051 0.00043 0.00029 -0.00040 -0.00036 -0.00020 -0.00016 0.00022 0.00015 0.00025 0.00017 0.00027 0.00019 -0.00066 -0.00061 -0.00078 -0.00052 -0.00047 -0.00064 -0.00015 -0.00015 -0.00029 -0.00029 -0.00007 -0.00017 0.00000 -0.00009 0.00004 0.00004 -0.00003 -0.00004 -0.00008 0.00001 -0.00025 -0.00015 0.00000 0.00010 0.00013 0.00011 0.00003 0.00001 -0.00003 0.00002 -0.00007 -0.00001 -0.00008 0.00000 -0.00009 0.00000 0.00012 0.00008 0.00013 0.00009 0.00017 0.00009 0.00012 0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00008 -0.00009 -0.00004 -0.00005 2.83199 2.81185 2.79579 2.92921 2.92984 2.13240 2.92330 2.09254 2.09273 2.91649 2.09471 2.08944 2.94943 2.95833 2.90877 2.10000 2.10086 2.08621 2.91340 2.09184 2.09804 2.90836 2.12468 2.09083 2.09279 2.09207 2.94884 2.09241 2.09756 2.70345 2.68678 2.87864 2.09131 2.09344 2.08246 2.08787 2.11837 2.89566 2.68220 2.69282 2.68141 2.88764 2.08281 2.08889 2.67752 2.66635 2.07383 2.66529 2.07366 2.66890 2.07379 2.66701 2.07069 2.66799 2.07353 2.07061 2.66994 2.07097 2.07082 1.94888 1.99010 1.92546 1.94279 1.90638 1.90965 1.94349 1.87927 1.88085 1.98782 1.89828 1.90873 1.92671 1.87501 1.86316 1.96321 1.88365 1.90706 1.91506 1.91310 1.87974 1.96335 1.98086 1.82779 2.04030 1.79844 1.82236 1.96933 1.90527 1.91537 1.88070 1.93373 1.85542 1.92114 1.92516 1.90905 1.93425 1.90797 1.86530 1.94945 1.93822 1.88416 1.90102 1.91899 1.87034 1.91861 1.93634 1.91627 1.91123 1.89929 1.88139 2.09777 1.89698 1.83879 1.89711 1.86233 1.85632 2.19020 2.03593 2.05651 2.01781 1.86876 1.91085 1.87995 1.93433 1.84250 1.93768 1.89910 1.97858 1.87404 1.88964 1.88120 2.15796 2.07871 2.04558 2.13100 2.08039 2.07179 1.96088 1.93246 1.89194 1.91546 1.89777 1.86219 2.11338 2.08320 2.08637 2.13995 2.06770 2.07552 2.13267 2.06814 2.08238 2.12263 2.07474 2.08581 2.08142 2.09682 2.10492 2.11930 2.07661 2.08727 2.07700 2.09978 2.10640 2.08558 2.09680 2.10077 2.08382 2.09804 2.10132 3.12061 -1.00938 1.04567 0.92351 3.07671 -1.15143 1.05165 -1.07429 -3.11981 -2.99933 1.15792 -0.88761 -1.15569 3.06869 0.97586 2.91813 0.85933 -1.23350 3.13116 0.97441 -1.05424 0.99929 -1.15746 3.09708 -1.05900 3.06744 1.03878 0.96760 -1.14745 3.09639 3.12038 1.00533 -1.03401 -1.10547 3.06267 1.02333 2.92847 0.83795 -1.18907 -1.21345 2.97921 0.95219 0.81182 -1.27870 2.97746 -0.94438 -3.08415 1.15224 1.15262 -0.98715 -3.03395 -3.06974 1.07367 -0.97313 -2.85023 -0.74559 1.27745 1.06704 -3.11152 -1.08847 -0.90969 1.19494 -3.06521 -0.97129 3.11210 1.12844 1.36641 -0.83339 -2.81704 -2.93005 1.15334 -0.83032 1.17325 -1.93169 -1.15667 2.02157 -3.12993 0.04832 0.93580 3.05234 -1.15306 3.07021 -1.09644 0.98135 -1.16146 0.95508 3.03286 -1.00069 -3.13221 1.09848 1.14655 -0.98497 -3.03746 -3.09204 1.05963 -0.99287 -1.53978 2.64881 0.65944 0.65995 -1.43465 2.85918 2.65540 0.56080 -1.42856 0.09925 -3.09022 -3.07939 0.01433 3.10296 -0.03441 -0.00488 3.14093 1.32999 -1.81416 -2.86471 0.27433 -0.85723 2.28181 1.46510 -0.68345 -2.72051 -1.62946 2.50518 0.46812 -0.01170 3.13281 3.08507 -0.05360 -0.03069 3.13451 3.11344 -0.00455 3.14024 -0.00638 -0.00381 3.13275 -1.55160 1.56635 0.60647 -2.55877 2.63740 -0.52784 0.00814 -3.13435 -3.11022 0.03048 -0.00783 3.14114 3.12952 -0.00469 -0.00109 3.14044 3.13756 -0.00409 0.00871 3.14135 -3.12781 0.00482 0.01074 -3.13079 -3.13827 0.00339 -0.00326 -3.14065 3.13923 0.00184 -0.00511 3.13227 -3.13772 -0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000013 0.009772 0.002302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.832046e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 2 8 13 3 4 26 6 27 28 7 29 30 6 10 11 31 32 33 9 34 35 9 36 37 38 39 12 40 41 14 18 15 42 43 44 45 46 16 19 17 20 17 47 48 22 21 49 23 50 24 51 23 52 25 53 54 25 55 56 1.4985 1.488 1.4795 1.5501 1.5505 1.1284 1.547 1.1073 1.1074 1.5433 1.1085 1.1057 1.5608 1.5655 1.5392 1.1113 1.1117 1.1039 1.5418 1.1069 1.1103 1.5391 1.1243 1.1064 1.1074 1.1071 1.5605 1.1072 1.11 1.4306 1.4218 1.5233 1.1067 1.1078 1.102 1.1048 1.121 1.5323 1.4194 1.425 1.419 1.5281 1.1021 1.1054 1.4169 1.411 1.0974 1.4104 1.0973 1.4123 1.0974 1.4113 1.0958 1.4118 1.0973 1.0957 1.4129 1.0959 1.0958 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 8 1 1 1 3 3 4 2 2 2 6 6 27 2 2 2 7 7 29 6 6 6 10 10 11 3 3 3 5 5 32 4 4 4 9 9 34 1 1 1 9 9 36 7 7 7 8 8 38 5 5 5 12 12 40 5 5 14 10 10 10 15 15 42 1 1 1 44 44 45 11 11 16 12 12 17 14 14 14 17 17 47 15 15 16 11 11 21 14 14 23 15 15 24 18 18 23 17 17 25 19 19 21 20 20 25 22 22 24 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 8 13 13 3 4 26 4 26 26 6 27 28 27 28 28 7 29 30 29 30 30 10 11 31 11 31 31 5 32 33 32 33 33 9 34 35 34 35 35 9 36 37 36 37 37 8 38 39 38 39 39 12 40 41 40 41 41 14 18 18 15 42 43 42 43 43 44 45 46 45 46 46 16 19 19 17 20 20 17 47 48 47 48 48 16 22 22 21 49 49 23 50 50 24 51 51 23 52 52 25 53 53 21 54 54 25 55 55 24 56 56 111.6753 114.0013 110.3354 111.3098 109.2305 109.4197 111.3596 107.6771 107.7526 113.9013 108.7603 109.3591 110.377 107.4412 106.7538 112.4746 107.9387 109.2703 109.7277 109.608 107.6944 112.4996 113.4966 104.7317 116.8876 103.0399 104.4145 112.8276 109.1726 109.7232 107.7819 110.7855 106.3102 110.0727 110.3192 109.3811 110.8262 109.304 106.8703 111.6875 111.0555 107.9614 108.9198 109.9481 107.1622 109.9174 110.9461 109.7926 109.5239 108.8116 107.7972 120.1856 108.6977 105.352 108.7047 106.6952 106.361 125.4889 116.6522 117.8276 115.6199 107.0699 109.4724 107.7082 110.8424 105.5626 111.0177 108.8135 113.3678 107.3702 108.2697 107.7844 123.6416 119.1043 117.2007 122.1042 119.1942 118.7014 112.348 110.7321 108.4021 109.7458 108.7398 106.682 121.077 119.363 119.5462 122.6085 118.4747 118.9164 122.1901 118.5 119.3097 121.6173 118.878 119.504 119.2585 120.1389 120.6013 121.4251 118.9841 119.5908 119.0044 120.3092 120.6864 119.4965 120.1359 120.3656 119.3941 120.2071 120.3983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 8 8 8 13 13 13 2 2 2 13 13 13 2 2 2 8 8 8 1 1 1 4 4 4 26 26 26 1 1 1 3 3 3 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 10 10 10 11 11 11 31 31 31 6 6 6 11 11 11 31 31 31 6 6 10 10 31 31 4 4 4 34 34 34 35 35 35 1 1 1 36 36 36 37 37 37 5 5 5 40 40 40 41 41 41 5 5 18 18 5 5 14 14 10 10 42 42 43 43 11 11 11 19 19 19 11 11 16 16 12 12 20 20 12 12 17 17 14 14 47 47 48 48 15 15 16 16 11 11 49 49 14 14 50 50 15 15 51 51 18 18 52 52 17 17 53 53 20 20 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 2 2 2 2 2 2 8 8 8 8 8 8 13 13 13 13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 18 18 18 18 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 17 17 17 17 17 17 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 3 4 26 3 4 26 9 36 37 9 36 37 44 45 46 44 45 46 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 5 32 33 5 32 33 5 32 33 9 34 35 9 34 35 9 34 35 3 32 33 3 32 33 3 32 33 12 40 41 12 40 41 12 40 41 14 18 14 18 14 18 8 38 39 8 38 39 8 38 39 7 38 39 7 38 39 7 38 39 15 42 43 15 42 43 15 42 43 16 19 16 19 21 49 21 49 17 20 17 20 17 20 17 47 48 17 47 48 23 50 23 50 16 22 16 22 24 51 24 51 15 22 15 22 15 22 25 53 25 53 23 52 23 52 21 54 21 54 25 55 25 55 19 54 19 54 24 56 24 56 22 56 22 178.8034 -57.8209 59.9143 52.9074 176.283 -65.9818 60.2511 -61.5528 -178.7586 -171.8623 66.3337 -50.8721 -66.2741 175.7712 55.8565 167.1281 49.1733 -70.7413 179.2577 55.7019 -60.5307 57.1056 -66.4502 177.3172 -60.8157 175.6285 59.3958 55.4314 -65.7593 177.3933 178.7775 57.5868 -59.2606 -63.3467 175.4625 58.6152 167.8146 48.0021 -68.1345 -69.5107 170.6769 54.5402 46.5304 -73.282 170.5813 -54.1272 -176.7396 65.9818 66.0348 -56.5776 -173.8561 -175.8974 61.4902 -55.7884 -163.3382 -42.7277 73.1973 61.1143 -178.2751 -62.3501 -52.1502 68.4603 -175.6147 -55.6219 178.3254 64.6657 78.3157 -47.737 -161.3967 -167.8602 66.0871 -47.5726 67.2271 -110.6855 -66.2679 115.8195 -179.3174 2.77 53.6488 174.9349 -66.0146 175.9621 -62.7518 56.2987 -66.5068 54.7792 173.8297 -57.3469 -179.4815 62.9126 65.6805 -56.4541 -174.0601 -177.1745 60.6909 -56.915 -88.235 151.7562 37.7866 37.8145 -82.1943 163.8361 152.1469 32.138 -81.8316 5.6489 -177.086 -176.4606 0.8045 177.8098 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 302.2634999999998 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6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -0.7596 0.8289 0.9020 1.4414 -148.6950 -149.0231 -143.5473 -2.4231 -4.9102 2.6810 -1.6065 -1.9347 3.5412 -2.4231 -4.9102 2.6810 62.7447 -47.9562 -11.1321 12.6455 12.7756 2.2092 30.1129 -10.4655 6.2687 29.2119 -10159.7260 -2434.4956 -1457.1578 92.2322 -60.9301 -6.4438 35.4794 -11.1663 26.5060 -2278.4236 -1987.3439 -648.4974 54.9664 6.0034 1.8026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2634999999998 AuxInfo=1/0/N:13,24,25,23,21,7,9,20,22,19,4,18,12,10,6,3,8,16,15,5,17,14,2,11,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,19.3,21.3,22.3,24.3/rA:56NCCCCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4;s1;s7s8;s5;s5;s10;s1;s11;s12;s14;s15s16;s11;s14;s15;s18;s17;s19s21;s20;s22s24;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3765097 0.1107532 0.0992391 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= 295 296 297 297 297 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 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= 22578 NPrTT= 113193 LenC2= 19253 LenP2D= 58996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 299 300 301 302 302 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -986.021026929533 -986.189335285545 -0.168308356013 -986.499961997941 -0.310626712395 -986.500209146654 -0.000247148713 -986.506863798393 -0.006654651739 -986.507342539008 -0.000478740615 -986.507410884926 -0.000068345918 -986.507414712110 -0.000003827184 -986.507464199817 -0.000049487707 -986.507464748840 -0.000000549022 -986.507464726155 0.000000022685 -986.507465241103 -0.000000514948 -986.507465246886 -0.000000005783 -986.507465247471 -0.000000000585 -986.507465247583 -0.000000000113 -986.507465247665 -0.000000000082 -986.507465248 16 9.825430049342e+02 -6.662881192999e+03 2.507399091621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758260. IVT= 315062 IEndB= 315062 NGot= 4160749568 MDV= 2968323301 LenX= 2968323301 LenY= 2968225516 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.98836400e-01 3.26131330e-01 3.54866423e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002174718 -0.006586732 -0.005195888 0.008699231 -0.008202466 -0.012361969 -0.009320575 0.003982417 -0.001007271 -0.006305327 0.007136252 -0.003010655 0.004891014 -0.006283083 0.009526714 0.008185785 -0.002803018 0.002543596 -0.002130235 -0.000308775 -0.003944280 -0.000558120 -0.004352452 -0.012368665 -0.003896712 0.001823029 -0.002326536 -0.007861419 0.004087901 0.002875747 -0.003572423 -0.002298690 0.009914468 0.011319199 0.006167751 -0.000391137 0.001381882 -0.011110478 -0.003499523 0.002112675 -0.001835548 -0.008802122 -0.001898295 0.007659699 0.005998960 -0.003554150 0.005997389 -0.009749310 -0.000219947 -0.003192253 -0.006403336 -0.000775373 0.001740171 0.003303306 0.001361906 0.004424623 -0.002788850 -0.000424347 0.002502560 0.004284056 -0.005858435 -0.009412405 0.011150033 -0.002897660 -0.002666613 -0.004078777 0.006226351 -0.007483897 -0.012959234 0.010546266 0.004754326 0.007990320 0.008519209 -0.005583094 -0.009900325 -0.001423098 0.013027007 0.010756402 0.000961369 -0.003938550 -0.003949652 -0.001699029 -0.004353631 0.006417034 0.001208117 -0.007078265 -0.001418388 0.008449676 0.000769151 0.005327528 -0.002563824 -0.006478120 0.003076114 -0.000661101 0.005860726 0.005626319 0.000851789 0.004754102 -0.009061960 0.001984931 0.003897790 -0.006305339 -0.001353352 0.006441970 0.004800171 -0.003808507 0.012057868 0.009584599 -0.003758374 -0.005922177 0.002739677 -0.007555126 0.003173051 -0.001440697 0.000879375 -0.005801359 -0.002917198 0.004426151 -0.002846113 -0.000718592 -0.003915465 0.001191874 0.006032790 0.003110596 0.003384860 0.003187614 -0.008913275 -0.000532425 -0.004231856 0.005838741 -0.002306470 0.002293043 -0.005901211 0.000044507 -0.003112001 -0.001362040 0.008413770 0.012997597 -0.006269993 0.006626889 0.008134788 0.003132207 -0.004600589 -0.004083455 -0.002425127 0.002792200 0.005565936 0.002099202 0.003777201 -0.004854325 -0.001890425 0.003742309 0.005289444 -0.001818355 -0.006259999 0.002675871 -0.002938201 -0.002984833 -0.005122728 0.001628176 -0.005396466 -0.004418098 0.006327803 0.002050252 0.002311912 0.005562591 -0.001663145 -0.003981872 0.013027007 0.005642346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -986.522742649424 -986.522941081193 -0.000198431769 -986.522939889800 0.000001191393 -986.523115928366 -0.000176038566 -986.523116386795 -0.000000458429 -986.523116645175 -0.000000258380 -986.523117232718 -0.000000587543 -986.523117244284 -0.000000011566 -986.523117245989 -0.000000001705 -986.523117246175 -0.000000000186 -986.523117246144 0.000000000032 -986.523117246147 -0.000000000003 -986.523117246 12 9.811162160545e+02 -6.586212686278e+03 2.469904349628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207758260. IVT= 315062 IEndB= 315062 NGot= 4160749568 MDV= 2968323301 LenX= 2968323301 LenY= 2968225516 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.978067 -9.917244 -9.909614 -9.907569 -9.907116 -9.906019 -9.905483 -9.905009 -9.901250 -9.898754 -9.898623 -9.898269 -9.898064 -9.897961 -9.896537 -9.896451 -9.896336 -9.895905 -9.895751 -9.894415 -9.890754 -9.884681 -9.882542 -9.882182 -9.881155 -0.829435 -0.783544 -0.768993 -0.734678 -0.712411 -0.709062 -0.702258 -0.687540 -0.664307 -0.659422 -0.645185 -0.616362 -0.608374 -0.601702 -0.567685 -0.549790 -0.541919 -0.534039 -0.524838 -0.516228 -0.511344 -0.482720 -0.481237 -0.447979 -0.440340 -0.431817 -0.424276 -0.413503 -0.407445 -0.399325 -0.394940 -0.390630 -0.388639 -0.383932 -0.378836 -0.372126 -0.371085 -0.366103 -0.359612 -0.355312 -0.352196 -0.342554 -0.336137 -0.333047 -0.325785 -0.320226 -0.317165 -0.312981 -0.310850 -0.305683 -0.301415 -0.294023 -0.290348 -0.289067 -0.282772 -0.277070 -0.274325 -0.273035 -0.267918 -0.257643 -0.253766 -0.218120 -0.212209 -0.211194 -0.202803 -0.153821 -0.039074 -0.033766 -0.025088 -0.020724 0.070941 0.076015 0.087679 0.088201 0.091742 0.097925 0.102945 0.104910 0.109497 0.110901 0.115565 0.119962 0.122585 0.126107 0.128331 0.130666 0.133266 0.136141 0.139017 0.140384 0.142638 0.150153 0.150757 0.154249 0.158792 0.161180 0.169548 0.172665 0.176394 0.179818 0.180773 0.186329 0.187382 0.194991 0.199768 0.200307 0.203610 0.207552 0.209337 0.214799 0.218711 0.225744 0.229176 0.236276 0.239739 0.241212 0.243140 0.246842 0.253099 0.254942 0.260671 0.265584 0.270113 0.273895 0.279222 0.280681 0.287416 0.298465 0.302473 0.303849 0.310669 0.317288 0.322778 0.330211 0.332728 0.336006 0.340838 0.343956 0.347240 0.353686 0.356328 0.364370 0.366289 0.367800 0.370300 0.373991 0.376028 0.379717 0.382561 0.384862 0.391885 0.395016 0.398086 0.400762 0.404343 0.405325 0.413293 0.417471 0.420680 0.426850 0.431548 0.437510 0.444583 0.447158 0.460670 0.462401 0.473635 0.479766 0.488118 0.494774 0.504390 0.507765 0.512498 0.516394 0.524152 0.536596 0.539933 0.545703 0.549915 0.555075 0.561653 0.568363 0.573029 0.594533 0.610433 0.618345 0.623102 0.631674 0.636867 0.639122 0.652203 0.660812 0.676664 0.689962 0.700118 0.714395 0.723510 0.742182 0.755063 0.764632 0.796443 0.805826 0.819692 0.841669 0.851662 0.861596 0.875189 0.892340 0.909983 0.916287 0.926804 0.942438 0.949849 0.963679 0.965699 0.971236 0.974653 0.986178 0.995623 0.997550 1.015236 1.019032 1.032485 1.044714 1.056271 1.063662 1.065735 1.079794 1.092612 1.095751 1.106412 1.120602 1.124361 1.130497 1.149502 1.154147 1.156560 1.169883 1.180683 1.184404 1.195447 1.204328 1.209886 1.219332 1.246086 1.252081 1.274681 1.277216 1.296625 1.307825 1.334861 1.353092 1.365703 1.380792 1.433308 1.440925 1.468134 1.487093 1.505190 1.520760 1.552159 1.650194 22.322530 22.392018 22.490867 22.540171 22.565568 22.582960 22.585992 22.588279 22.595213 22.613508 22.626325 22.657800 22.661635 22.682364 22.692861 22.693808 22.703702 22.707826 22.710278 22.717889 22.730147 22.735731 22.799092 22.816199 31.573816 22.049350 15.959653 15.954546 15.958349 15.954450 15.954819 15.954588 15.957489 15.957311 15.954895 15.955365 15.955592 15.955757 15.956016 15.954255 15.954378 15.954807 15.956515 15.954405 15.957793 15.957094 15.958095 15.957626 15.956388 15.956958 1.677992 1.429768 1.482758 1.369481 1.420502 1.467329 1.419678 1.498440 1.630445 1.577713 1.500811 1.484602 1.545317 1.484859 1.374648 1.411978 1.453269 1.448051 1.341924 1.467176 1.383600 1.388471 1.151251 1.018482 1.009752 1.102763 1.078314 1.109264 1.146598 1.299045 1.201035 1.258626 1.138022 1.105748 1.022396 1.139960 1.144117 1.167929 1.237077 1.151776 1.238788 1.272867 1.239767 1.103382 1.222750 1.182687 1.139539 1.276421 1.164677 1.247971 1.152564 1.269432 1.373796 1.323824 1.218676 1.255043 1.215701 1.252676 1.367492 1.394372 1.432660 1.155684 1.194107 1.217542 1.263609 1.644621 1.392525 1.392374 1.441295 1.459857 1.173939 1.114135 1.082548 1.451965 1.262007 1.181250 1.457125 1.076930 1.269179 1.157964 1.308172 1.234823 1.184702 1.147946 1.253774 1.228893 1.197181 1.091589 1.098077 1.120094 1.086474 1.148616 1.117512 1.235187 1.323586 1.132050 1.169641 1.257002 1.219435 1.262952 1.216302 1.348057 1.282409 1.377229 1.394668 1.330737 1.368427 1.387216 1.287077 1.385051 1.339261 1.307081 1.320165 1.385097 1.186348 1.216958 1.085176 1.317641 1.310070 1.376369 1.434610 1.326381 1.281215 1.385237 1.474199 1.420694 1.276121 1.411904 1.370413 1.432610 1.495930 1.422296 1.731775 1.561165 1.714721 1.750487 1.643750 1.919062 1.651524 1.980582 1.549124 1.620668 2.082348 2.066346 1.675187 2.063288 2.030650 1.494432 1.732339 1.738421 1.769808 2.062820 2.014213 1.844903 1.762252 1.993348 1.821370 1.837405 1.809318 1.787295 1.963800 1.977869 2.413261 2.125135 2.292609 2.004887 2.037583 2.328826 2.009313 2.086257 2.206218 2.117566 2.043222 1.968878 2.037826 1.790810 2.237400 2.052204 2.135649 2.078741 2.052801 1.718593 2.063967 1.805956 2.058467 1.932996 1.974862 3.228210 3.019868 1.966725 2.082686 2.267892 2.101412 2.250445 2.527337 2.343978 1.973659 2.236083 2.248189 1.996885 2.305677 2.317587 2.363932 2.378498 2.587125 2.796591 2.616092 2.940157 2.791134 2.877853 2.893964 2.959848 2.904728 2.921591 2.843926 2.887146 2.906338 2.909666 2.812347 2.808989 2.967895 2.984982 2.957417 2.987605 2.685520 2.833525 2.854118 2.958797 2.913591 2.828146 2.665383 2.648466 2.810739 2.658957 2.703510 2.695522 2.704043 2.659679 2.748906 2.828399 2.633075 2.679020 2.688693 2.775976 2.790203 2.805010 2.806320 3.125006 2.772015 2.844316 2.846672 2.840192 2.823696 2.824709 2.855683 2.842188 2.919240 2.909172 3.010183 3.201782 3.280848 3.588236 57.411837 57.406358 57.411170 57.415536 57.414322 57.406482 57.402842 57.404054 57.410036 57.409150 57.407137 57.403113 57.399557 57.397495 57.388421 57.382307 57.383307 57.390523 57.391831 57.374379 57.394451 57.399150 57.389893 57.388768 80.071132 9.811162160545D+02 PT7200.400S 2017-05-18T06:44:21.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 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 1.15939 0.83083 0.82909 0.78348 0.91089 1.06088 1.04522 0.06274 0.20752 0.19018 1.17435 0.81401 0.72942 0.55513 0.82781 0.86922 0.90099 -0.01512 0.03137 0.08482 1.17422 0.81405 0.72109 0.65661 0.86578 0.89472 0.92992 0.06687 0.13234 0.22171 1.17424 0.81415 0.72425 0.61447 0.89649 0.91003 0.87808 0.14965 0.18331 0.10822 1.17426 0.81390 0.71715 0.64989 0.87396 0.88366 0.88934 0.02945 0.06903 0.08258 1.17422 0.81409 0.72174 0.64013 0.87331 0.88976 0.92870 0.09425 0.14318 0.20029 1.17424 0.81421 0.72271 0.61340 0.87195 0.89231 0.91787 0.07486 0.15522 0.21457 1.17430 0.81415 0.73337 0.61331 0.85532 0.89467 0.89887 0.13179 0.18543 0.10287 1.17424 0.81421 0.72568 0.60078 0.89421 0.90697 0.88173 0.12544 0.12841 0.12710 1.17428 0.81410 0.72406 0.64653 0.89925 0.88358 0.88659 0.14954 0.12633 0.18736 1.17437 0.81379 0.75283 0.41813 0.79526 0.91806 0.88165 0.13911 -0.10255 -0.17945 1.17419 0.81408 0.71993 0.69909 0.90631 0.89497 0.90313 0.16278 0.16569 0.16849 1.17424 0.81427 0.73532 0.68654 0.94117 0.92081 0.84159 0.22659 0.19566 0.13276 1.17436 0.81374 0.75377 0.41388 0.79954 0.90439 0.89197 0.14416 -0.12360 -0.13044 1.17437 0.81380 0.75628 0.38523 0.91697 0.80715 0.87435 -0.10160 0.07603 -0.09184 1.17414 0.81402 0.71373 0.80859 0.90145 0.90211 0.92446 0.16536 0.18702 0.23663 1.17436 0.81378 0.75566 0.39141 0.90564 0.81276 0.88244 -0.14693 0.11924 -0.08123 1.17437 0.81397 0.75404 0.53718 0.79804 0.92385 0.90554 0.24532 0.06843 0.24244 1.17436 0.81396 0.75334 0.54447 0.79850 0.92528 0.90599 0.23653 0.03573 0.22000 1.17436 0.81398 0.75244 0.53882 0.92336 0.81432 0.89358 0.05753 0.25479 0.23075 1.17436 0.81409 0.75390 0.51818 0.79477 0.94165 0.89746 0.19734 0.13748 0.02409 1.17435 0.81398 0.75292 0.53610 0.92498 0.81259 0.89503 0.03702 0.22894 0.23573 1.17436 0.81409 0.75417 0.51785 0.79513 0.93771 0.90196 0.20241 0.09054 0.07484 1.17437 0.81411 0.75468 0.51359 0.94008 0.80742 0.88321 0.12614 0.17704 0.05362 1.17436 0.81411 0.75426 0.51133 0.93646 0.80841 0.88735 0.10002 0.18134 0.08871 0.52272 0.29576 0.51544 0.23227 0.52190 0.28235 0.51577 0.26365 0.52309 0.27209 0.52287 0.28150 0.51881 0.27657 0.52832 0.24835 0.52064 0.26328 0.51916 0.28568 0.52076 0.30514 0.52103 0.26408 0.51895 0.29029 0.51649 0.27383 0.51616 0.24339 0.52015 0.27397 0.51927 0.26693 0.51933 0.25923 0.51917 0.24324 0.51660 0.25994 0.51830 0.29145 0.52120 0.26239 0.51672 0.25040 0.52190 0.23796 0.52146 0.24974 0.52158 0.23837 0.52136 0.24790 0.52164 0.24683 0.52126 0.24860 0.52128 0.24974 0.52123 0.24958 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 N 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 H H H H H H H H H H H H H 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22.68236 22.69286 22.69381 22.70370 22.70783 22.71028 22.71789 22.73015 22.73573 22.79909 22.81620 31.57382 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 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0.81418 0.72358 0.62795 0.88692 0.89707 0.87945 0.14301 0.16509 0.12575 1.17432 0.81393 0.71614 0.67188 0.86418 0.87042 0.88305 0.05751 0.06089 0.08453 1.17429 0.81413 0.71937 0.66468 0.86155 0.88033 0.91382 0.09894 0.14973 0.18159 1.17429 0.81423 0.72183 0.63143 0.85933 0.88265 0.91404 0.06744 0.15203 0.21041 1.17436 0.81418 0.73214 0.62715 0.83233 0.89070 0.89806 0.11765 0.16343 0.13040 1.17429 0.81423 0.72483 0.61674 0.88982 0.89040 0.88048 0.13533 0.10710 0.13603 1.17433 0.81413 0.72306 0.65960 0.89061 0.87658 0.87394 0.13874 0.12327 0.18868 1.17441 0.81383 0.75262 0.43097 0.79381 0.91106 0.87075 0.12154 -0.10722 -0.15951 1.17424 0.81411 0.71841 0.71407 0.89363 0.88692 0.89694 0.15786 0.17117 0.16692 1.17429 0.81430 0.73375 0.69556 0.94268 0.88160 0.85343 0.22645 0.16966 0.15625 1.17441 0.81376 0.75276 0.44038 0.79578 0.89826 0.87815 0.13926 -0.11586 -0.11209 1.17440 0.81384 0.75502 0.40869 0.90898 0.81072 0.85869 -0.10647 0.05864 -0.06668 1.17419 0.81405 0.71294 0.81399 0.89084 0.89419 0.91631 0.16440 0.18680 0.22174 1.17441 0.81381 0.75443 0.41963 0.89855 0.81272 0.86548 -0.14023 0.10049 -0.05810 1.17440 0.81400 0.75345 0.55182 0.79681 0.91779 0.89698 0.25359 0.06194 0.23413 1.17439 0.81399 0.75262 0.55619 0.79622 0.91790 0.89999 0.23788 0.02525 0.21582 1.17440 0.81401 0.75188 0.55482 0.91534 0.82016 0.87596 0.05261 0.25194 0.22745 1.17441 0.81413 0.75341 0.53419 0.78992 0.93291 0.88520 0.19847 0.12593 0.04090 1.17438 0.81401 0.75206 0.55131 0.91694 0.81617 0.88152 0.02853 0.22671 0.23338 1.17441 0.81413 0.75363 0.53640 0.78946 0.92995 0.88853 0.20542 0.09812 0.07119 1.17441 0.81415 0.75411 0.53047 0.93181 0.80971 0.86450 0.12037 0.16647 0.07642 1.17441 0.81415 0.75394 0.52883 0.92859 0.80934 0.86876 0.10053 0.17546 0.09864 0.51107 0.32643 0.51059 0.25374 0.51683 0.29252 0.51139 0.28057 0.51767 0.27401 0.51830 0.29578 0.51301 0.29378 0.52042 0.26520 0.51544 0.27234 0.51319 0.29855 0.51043 0.32267 0.51733 0.27744 0.51384 0.29813 0.51214 0.28308 0.51277 0.25666 0.51537 0.28377 0.51543 0.27724 0.51408 0.27058 0.51597 0.24378 0.51354 0.27063 0.50866 0.30756 0.51640 0.27651 0.51392 0.26218 0.51802 0.25107 0.51747 0.26122 0.51719 0.25121 0.51642 0.25824 0.51723 0.25874 0.51628 0.25879 0.51638 0.25962 0.51635 0.25961 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 N 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 H H H H H H H H H H H H H -0.095444 0.025084 -0.451707 -0.437293 -0.196857 -0.458440 -0.427707 -0.380387 -0.369232 -0.462948 0.397761 -0.594268 -0.647970 0.335191 0.384161 -0.789467 0.358811 -0.454904 -0.390242 -0.438567 -0.249462 -0.395003 -0.261243 -0.242423 -0.252650 0.162500 0.235668 0.190650 0.208038 0.208317 0.185918 0.193211 0.214381 0.212219 0.188260 0.166899 0.205237 0.188025 0.204775 0.230577 0.200856 0.207330 0.215345 0.240244 0.215827 0.183775 0.207091 0.223891 0.230913 0.221313 0.231606 0.225335 0.224033 0.224924 0.224000 0.224045 0.00000 -2.93023469e-01 2.69986874e-01 3.62126606e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7448 0.6862 0.9204 1.3685 -148.7190 -148.4840 -145.2815 -1.7252 -5.2103 3.0731 -1.2241 -0.9892 2.2133 -1.7252 -5.2103 3.0731 56.1418 -45.9133 -12.7214 10.4659 9.6165 -1.1405 28.5110 -9.1925 6.2970 32.5796 -10865.5097 -2632.7545 -1322.2391 222.8822 -87.8363 116.5833 52.7043 -49.7757 46.3320 -2428.3126 -2116.0558 -660.3325 81.4493 -5.1272 35.3931 0 -986.5231172 3.677E-9 2.16E-5 -0.9101058,-0.7354384,1.6455442,-1.2826362,-3.8737259,2.2847773 C01 [X(C24H31N1)] -0.2930235 0.2699869 0.3621266 @ 0.000049025 0.000006737 -0.000008221 -0.000018649 -0.000019950 0.000050318 0.000039119 0.000050902 -0.000000957 -0.000050527 0.000035529 -0.000004581 -0.000009696 -0.000043122 -0.000047235 -0.000025415 0.000009277 0.000007874 0.000071721 0.000023292 -0.000017259 -0.000028480 0.000017481 -0.000002208 -0.000049070 -0.000004041 -0.000005263 0.000009395 -0.000039548 0.000037196 0.000013164 0.000056489 0.000027288 0.000019866 0.000015991 -0.000047468 -0.000018667 -0.000013505 0.000036635 0.000018100 -0.000035432 -0.000003019 -0.000019410 0.000012765 0.000014239 -0.000049806 0.000058625 -0.000039060 0.000007351 -0.000021625 -0.000010112 0.000005799 -0.000035777 -0.000008972 -0.000009251 -0.000021942 0.000026187 0.000018030 -0.000013595 -0.000026589 0.000004965 0.000019000 -0.000012660 0.000015887 0.000007940 0.000020093 -0.000011500 0.000021887 0.000020968 -0.000016541 -0.000007544 -0.000020224 -0.000018351 0.000009042 0.000009183 -0.000003852 -0.000040389 -0.000036008 -0.000012970 0.000000604 0.000008935 0.000011090 0.000003510 -0.000004650 0.000004193 0.000008300 -0.000003944 -0.000014515 -0.000017263 -0.000003310 -0.000000395 0.000026133 -0.000004575 0.000021843 -0.000007241 -0.000019379 -0.000011572 -0.000009637 0.000019333 -0.000005562 -0.000002533 0.000030365 -0.000017215 -0.000030992 -0.000001297 0.000006178 -0.000016909 -0.000020987 0.000008032 0.000017156 0.000015736 0.000025783 -0.000016174 -0.000005412 0.000014611 0.000007629 0.000021790 -0.000001146 0.000013033 -0.000002877 0.000011070 0.000001348 -0.000026340 -0.000005399 -0.000020595 -0.000002888 0.000009791 -0.000005642 0.000012630 -0.000012784 0.000020929 -0.000001086 0.000019867 0.000019304 0.000014685 0.000007380 -0.000001531 -0.000018046 0.000027353 -0.000042060 0.000007357 0.000003712 -0.000004074 0.000031412 0.000002891 0.000002360 -0.000006076 -0.000007052 -0.000007188 0.000004667 -0.000000246 -0.000005932 -0.000014039 0.000006328 0.000014600 -0.000001331 0.000000156 0.000001266 0.000004304 -0.000005775 0.000010638 0.000012538 -0.000014379 -0.000006297 -0.000011328 -0.000014471 -0.000001227 0.000003665 302.2634999999998 AuxInfo=1/0/N:13,24,25,23,21,7,9,20,22,19,4,18,12,10,6,3,8,16,15,5,17,14,2,11,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,19.3,21.3,22.3,24.3/rA:56NCCCCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4;s1;s7s8;s5;s5;s10;s1;s11;s12;s14;s15s16;s11;s14;s15;s18;s17;s19s21;s20;s22s24;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000052783 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C24H31N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 302.2634999999998 0 1 AuxInfo=1/0/N:13,24,25,23,21,7,9,20,22,19,4,18,12,10,6,3,8,16,15,5,17,14,2,11,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,19.3,21.3,22.3,24.3/rA:56NCCCCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4;s1;s7s8;s5;s5;s10;s1;s11;s12;s14;s15s16;s11;s14;s15;s18;s17;s19s21;s20;s22s24;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32457.inp" -scrdir="/scratch/" chk=000052783-Freq.chk nprocshared=8 mem=31GB #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 000052783 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 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 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 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| 0.000226 0.000057 0.086951 0.023109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.945095e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2148.6689823976 312 724 312 91 91 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 C24H31N 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 0 302.2634999999998 AuxInfo=1/0/N:13,24,25,23,21,7,9,20,22,19,4,18,12,10,6,3,8,16,15,5,17,14,2,11,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.3,19.3,21.3,22.3,24.3/rA:56NCCCCCCCCCC3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;s3s5;s4;s1;s7s8;s5;s5;s10;s1;s11;s12;s14;s15s16;s11;s14;s15;s18;s17;s19s21;s20;s22s24;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s13;s16;s16;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3765096 0.1107532 0.0992391 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= 22578 NPrTT= 113193 LenC2= 19253 LenP2D= 58996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 298 298 299 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -986.079335709294 -986.232260452639 -0.152924743345 -986.516566446543 -0.284305993904 -986.516826737371 -0.000260290828 -986.522829348863 -0.006002611492 -986.523156711524 -0.000327362661 -986.523228970350 -0.000072258827 -986.523233354063 -0.000004383713 -986.523118820691 0.000114533372 -986.523119953958 -0.000001133267 -986.523119514874 0.000000439084 -986.523120313096 -0.000000798222 -986.523120320520 -0.000000007425 -986.523120322062 -0.000000001541 -986.523120322323 -0.000000000261 -986.523120322347 -0.000000000025 -986.523120322 16 9.811161547181e+02 -6.586212445153e+03 2.469904187714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1207758784. IVT= 315586 IEndB= 315586 NGot= 4160749568 MDV= 2968322777 LenX= 2968322777 LenY= 2968224992 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= 48828 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= 4160748692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1207459518. 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= 48828 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= 2.01D-14 1.00D-09 XBig12= 3.53D+02 6.92D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 7.88D+01 1.56D+00. 168 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 2.43D-01 4.33D-02. 168 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 4.87D-05 5.00D-04. 80 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.06D-08 8.46D-06. 3 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.21D-12 5.77D-08. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 1.07D-15 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.17D-14 Solved reduced A of dimension 758 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.841 13.627 248.286 18.013 -15.082 222.026 438.363 14.290 442.798 50.070 -51.607 445.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6055.700S 2017-05-18T06:57:13.000+02:00 -13.97807 -9.91725 -9.90962 -9.90757 -9.90712 -9.90603 -9.90548 -9.90502 -9.90125 -9.89876 -9.89862 -9.89827 -9.89807 -9.89796 -9.89654 -9.89645 -9.89634 -9.89590 -9.89576 -9.89442 -9.89075 -9.88468 -9.88254 -9.88218 -9.88116 -0.82944 -0.78355 -0.76899 -0.73468 -0.71241 -0.70906 -0.70226 -0.68754 -0.66431 -0.65943 -0.64518 -0.61636 -0.60838 -0.60170 -0.56769 -0.54979 -0.54192 -0.53404 -0.52484 -0.51623 -0.51134 -0.48272 -0.48124 -0.44798 -0.44034 -0.43182 -0.42428 -0.41350 -0.40745 -0.39932 -0.39494 -0.39063 -0.38864 -0.38393 -0.37884 -0.37213 -0.37109 -0.36611 -0.35961 -0.35531 -0.35220 -0.34255 -0.33614 -0.33304 -0.32578 -0.32022 -0.31717 -0.31298 -0.31085 -0.30568 -0.30141 -0.29402 -0.29035 -0.28907 -0.28277 -0.27707 -0.27433 -0.27304 -0.26792 -0.25764 -0.25376 -0.21813 -0.21221 -0.21120 -0.20281 -0.15382 -0.03907 -0.03377 -0.02509 -0.02073 0.07094 0.07601 0.08768 0.08820 0.09174 0.09792 0.10295 0.10491 0.10950 0.11090 0.11556 0.11996 0.12258 0.12611 0.12833 0.13067 0.13327 0.13614 0.13902 0.14037 0.14263 0.15015 0.15076 0.15425 0.15879 0.16118 0.16955 0.17266 0.17639 0.17982 0.18077 0.18633 0.18738 0.19499 0.19977 0.20031 0.20361 0.20755 0.20934 0.21480 0.21871 0.22575 0.22917 0.23627 0.23972 0.24121 0.24314 0.24684 0.25310 0.25494 0.26067 0.26558 0.27011 0.27388 0.27922 0.28067 0.28741 0.29846 0.30247 0.30385 0.31067 0.31728 0.32277 0.33021 0.33272 0.33599 0.34084 0.34394 0.34725 0.35369 0.35632 0.36437 0.36629 0.36780 0.37030 0.37399 0.37603 0.37972 0.38254 0.38486 0.39188 0.39502 0.39808 0.40078 0.40435 0.40532 0.41332 0.41747 0.42069 0.42687 0.43154 0.43752 0.44458 0.44716 0.46067 0.46240 0.47363 0.47977 0.48810 0.49477 0.50439 0.50776 0.51251 0.51640 0.52415 0.53661 0.53991 0.54571 0.54992 0.55509 0.56164 0.56836 0.57301 0.59453 0.61043 0.61835 0.62309 0.63167 0.63685 0.63911 0.65219 0.66080 0.67665 0.68995 0.70011 0.71438 0.72349 0.74216 0.75509 0.76462 0.79645 0.80581 0.81972 0.84167 0.85166 0.86159 0.87518 0.89234 0.90999 0.91628 0.92680 0.94244 0.94984 0.96368 0.96570 0.97122 0.97465 0.98616 0.99562 0.99754 1.01523 1.01901 1.03247 1.04471 1.05627 1.06367 1.06572 1.07980 1.09261 1.09576 1.10641 1.12060 1.12436 1.13049 1.14950 1.15415 1.15656 1.16988 1.18068 1.18439 1.19544 1.20432 1.20988 1.21933 1.24608 1.25208 1.27467 1.27720 1.29664 1.30782 1.33486 1.35309 1.36568 1.38079 1.43331 1.44092 1.46813 1.48710 1.50518 1.52076 1.55216 1.65019 22.32253 22.39202 22.49087 22.54017 22.56557 22.58296 22.58599 22.58828 22.59521 22.61350 22.62632 22.65780 22.66163 22.68236 22.69286 22.69380 22.70370 22.70783 22.71028 22.71789 22.73014 22.73573 22.79909 22.81619 31.57382 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 N 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 H H H H H H H H H H H H H -0.095506 0.024964 -0.451666 -0.437163 -0.196982 -0.458241 -0.427728 -0.380432 -0.369163 -0.462930 0.397734 -0.594337 -0.647861 0.335055 0.384362 -0.789621 0.358810 -0.454850 -0.390269 -0.438574 -0.249464 -0.394907 -0.261192 -0.242421 -0.252687 0.162526 0.235657 0.190647 0.208021 0.208296 0.185932 0.193187 0.214348 0.212212 0.188265 0.166905 0.205247 0.188011 0.204752 0.230567 0.200866 0.207319 0.215338 0.240234 0.215804 0.183763 0.207136 0.223915 0.230914 0.221329 0.231595 0.225350 0.223976 0.224914 0.223993 0.224047 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 N C C C C C C C C C C C C C C C C C C C C C C C C -0.095506 0.187491 -0.025362 -0.020846 -0.011051 -0.050705 -0.027251 -0.008280 0.023600 -0.031496 0.397734 -0.171680 -0.008060 0.335055 0.384362 -0.358570 0.358810 -0.223936 -0.168940 -0.206979 -0.024114 -0.170931 -0.036277 -0.018428 -0.028640 0.00000 2.99545330e-01 -2.46462743e-01 3.73104356e-01 2.93841042e+02 1.36265614e+01 2.48286488e+02 1.80133138e+01 -1.50815509e+01 2.22025818e+02 -15.6349 -7.7109 -1.2031 -0.0007 0.0002 0.0005 12.0859 26.9104 31.7998 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 -11.7609 26.3984 31.7532 52.3768 66.5092 73.7958 108.2406 122.0793 131.2031 132.8475 174.5787 180.4229 212.1084 220.0691 240.3699 272.5232 280.8924 284.4287 318.7399 325.8051 345.0285 362.2474 398.4707 414.5687 421.9586 430.5349 444.8789 454.9814 464.4393 500.0442 503.9792 516.6974 546.4950 562.2106 566.6098 592.5858 614.9232 628.7904 685.5082 720.5593 731.3229 749.4745 755.7584 762.7390 764.7684 782.3829 815.7541 825.3912 833.2395 850.0316 867.4036 876.0955 878.9776 881.5746 903.4243 922.8436 922.9808 944.5987 949.8058 952.8575 965.6489 984.1593 985.1820 999.6941 1022.5337 1036.8572 1039.0605 1047.0031 1050.3927 1061.8042 1077.5627 1082.4430 1086.2549 1097.4728 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