Gaussian 09 GINC-KIMIK2034 CBGUSER 000210893 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 326.2501999999998 0 1 AuxInfo=1/0/N:26,12,24,25,10,11,21,22,8,9,15,16,13,14,17,20,19,23,18,7,6,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:53NNNN2N2N2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s10s11;s2;s2;s3s13;s3s14;s1;s2s4s5;s4s6s17;s3;s20;s20;s5s6s7;s21;s22;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;s24;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4732.inp" -scrdir="/scratch/" chk=000210893.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 000210893 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 14 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 20 20 21 21 22 22 24 24 25 25 26 8 9 17 13 14 18 15 16 20 18 19 18 23 19 23 23 52 53 10 27 28 11 29 30 12 31 32 12 33 34 35 36 15 37 38 16 39 40 41 42 43 44 19 45 46 21 22 24 47 25 48 26 49 26 50 51 1.5001 1.5005 1.4979 1.4924 1.4855 1.3784 1.4901 1.5017 1.4321 1.3978 1.3641 1.3907 1.3822 1.3698 1.3909 1.3828 1.009 1.0082 1.537 1.1106 1.1147 1.5383 1.1123 1.1108 1.5338 1.1089 1.1045 1.5337 1.1045 1.1091 1.1061 1.1054 1.5373 1.1162 1.1153 1.5394 1.1176 1.1152 1.115 1.1162 1.115 1.1146 1.519 1.1162 1.1141 1.4125 1.4146 1.394 1.0891 1.3943 1.086 1.3978 1.0899 1.3983 1.0901 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 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 8 8 9 13 13 14 15 15 16 18 18 19 23 23 52 1 1 1 10 10 27 1 1 1 11 11 29 8 8 8 12 12 31 9 9 9 12 12 33 10 10 10 11 11 35 2 2 2 15 15 37 2 2 2 16 16 39 3 3 3 13 13 41 3 3 3 14 14 43 1 1 1 19 19 45 2 2 4 4 4 6 3 3 21 20 20 24 20 20 25 5 5 6 21 21 26 22 22 26 24 24 25 1 1 1 2 2 2 3 3 3 4 5 6 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 17 17 14 18 18 16 20 20 19 23 23 52 53 53 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 19 45 46 45 46 46 4 5 5 6 17 17 21 22 22 24 47 47 25 48 48 6 7 7 26 49 49 26 50 50 25 51 51 111.4995 110.8775 110.6323 116.2485 119.3994 121.8285 112.5097 117.9005 115.1747 116.3447 114.9016 115.562 118.8939 119.1758 117.643 109.5987 112.7655 107.6043 110.0794 109.7257 106.9769 109.4905 107.7372 112.8341 109.3489 109.9158 107.4245 111.1271 109.2191 109.6227 109.6122 110.6366 106.5055 111.1882 109.6301 109.1699 110.6406 109.5319 106.5607 109.8296 110.187 110.193 110.2166 110.1557 106.2036 109.7104 108.4193 110.1899 111.0648 111.0335 106.3448 111.1647 110.8068 107.7665 109.6164 110.9874 106.3836 113.402 110.7077 106.592 109.5459 110.6175 105.6643 112.9278 106.7595 111.3737 109.0357 109.1674 107.381 107.3673 110.5519 114.0328 108.6433 109.2847 106.8614 117.668 118.6474 123.5999 124.5932 117.3813 117.9813 121.5577 119.355 118.8099 120.2781 120.3391 119.381 120.0341 120.9124 119.0378 124.8822 117.5481 117.5234 120.7302 119.459 119.8105 120.9022 119.3855 119.7122 119.2443 120.3926 120.3629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 17 17 17 8 8 8 17 17 17 8 8 8 9 9 9 14 14 14 18 18 18 13 13 13 18 18 18 13 13 14 14 16 16 16 20 20 20 15 15 15 20 20 20 15 15 16 16 19 19 18 18 23 23 18 18 23 23 19 19 52 52 53 53 1 1 1 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 2 2 2 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 1 1 45 45 46 46 3 3 22 22 3 3 21 21 20 20 47 47 20 20 48 48 21 21 49 49 22 22 50 50 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 18 18 19 19 18 18 23 23 19 19 23 23 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 10 27 28 10 27 28 11 29 30 11 29 30 19 45 46 19 45 46 15 37 38 15 37 38 16 39 40 16 39 40 4 5 4 5 13 41 42 13 41 42 14 43 44 14 43 44 21 22 21 22 2 5 6 17 2 4 6 7 4 17 5 7 5 6 5 6 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 3 41 42 3 41 42 3 41 42 3 43 44 3 43 44 3 43 44 4 6 4 6 4 6 24 47 24 47 25 48 25 48 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 51 -59.832 63.1685 -179.0974 176.418 -60.5815 57.1526 59.761 178.5907 -62.9975 -176.3503 -57.5206 60.8913 -89.8567 151.7859 31.3645 145.898 27.5407 -92.8808 -14.3639 -135.8115 108.1805 -176.6857 61.8666 -54.1414 -39.9325 -162.0897 81.8946 121.9247 -0.2325 -116.2481 -9.4808 173.7431 -170.7841 12.4398 -42.82 -166.4157 79.1389 94.9495 -28.6462 -143.0916 -13.658 -133.4747 109.5969 -152.6374 87.5459 -29.3825 14.1249 -171.9983 150.8046 -35.3186 -173.3667 3.2363 -3.8811 178.5909 175.9713 -0.6005 -1.7383 175.7191 1.7918 179.3062 1.2203 -176.2376 169.3401 -13.0118 13.1248 -169.2271 57.3261 -63.7239 179.9348 -67.2496 171.7005 55.3592 175.2775 54.2275 -62.1138 -57.3003 -179.9603 63.6559 -175.1271 62.213 -54.1708 67.1763 -55.4836 -171.8674 -55.2992 66.3005 -176.8266 65.5197 -172.8807 -56.0078 -177.3204 -55.7208 61.1521 55.3272 -66.2546 176.8771 177.4027 55.8208 -61.0475 -65.4161 173.002 56.1337 58.4947 -177.2763 -61.1925 178.3397 -57.4312 58.6525 -63.5476 60.6814 176.7652 55.9466 174.4456 -68.5228 178.7917 -62.7093 54.3223 -63.9859 54.5131 171.5446 -99.5115 82.7927 20.0732 -157.6226 136.3281 -41.3677 173.8265 -5.6877 -0.0827 -179.597 -174.086 4.4535 -0.0401 178.4995 0.3214 -179.8772 179.8403 -0.3583 -0.0734 179.8282 -178.6402 1.2613 -0.4309 179.7248 179.7684 -0.0759 0.3068 -179.8488 -179.5944 0.2499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 17325 LenP2D= 52267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 7.59D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00167 0.00257 0.00286 0.00444 0.00487 0.00508 0.00533 0.00684 0.00731 0.01220 0.01482 0.01572 0.01650 0.01783 0.01808 0.01867 0.01940 0.01978 0.02046 0.02102 0.02111 0.02116 0.02125 0.02136 0.02137 0.02152 0.02223 0.02735 0.02863 0.03020 0.03391 0.03889 0.04196 0.04349 0.04442 0.04590 0.04779 0.04903 0.04972 0.05259 0.05394 0.05455 0.05523 0.05671 0.05785 0.05857 0.05956 0.06128 0.06426 0.06678 0.07779 0.07875 0.07939 0.08013 0.08403 0.08753 0.08852 0.08985 0.09019 0.09093 0.09111 0.09282 0.09503 0.09708 0.10787 0.11962 0.12089 0.12372 0.12771 0.14749 0.15407 0.15646 0.15892 0.15969 0.15983 0.16000 0.16007 0.16075 0.18227 0.19057 0.19975 0.20322 0.21249 0.21417 0.21698 0.21841 0.22802 0.23217 0.24009 0.25018 0.25110 0.25225 0.25304 0.25598 0.26352 0.26593 0.27105 0.27790 0.28270 0.28434 0.28953 0.30251 0.30928 0.31186 0.31478 0.31633 0.31736 0.31874 0.31922 0.31948 0.32019 0.32069 0.32100 0.32168 0.32244 0.32410 0.32479 0.32572 0.32688 0.32715 0.32841 0.32925 0.33063 0.33165 0.33192 0.33241 0.33530 0.34673 0.34798 0.34824 0.35006 0.35178 0.35335 0.35846 0.38949 0.39752 0.42639 0.43968 0.44575 0.45003 0.45668 0.46048 0.46197 0.46421 0.46491 0.46836 0.48229 0.48520 0.49566 0.51192 0.51914 0.55031 RFO step: Lambda=-7.20225639D-08. 1 2 3 0.00172636 0.00000174 0.00000000 0.00000095 0.00000015 0.00000015 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 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 2.80773 2.80578 2.81174 2.79343 2.79436 2.59442 2.79108 2.78616 2.65258 2.61560 2.57627 2.60195 2.58371 2.58557 2.61189 2.59164 1.92117 1.92093 2.91287 2.12471 2.08473 2.91637 2.09005 2.12416 2.92124 2.09247 2.09262 2.92108 2.09275 2.09241 2.09813 2.09139 2.90770 2.08148 2.09588 2.90882 2.08428 2.09556 2.09113 2.10127 2.08922 2.10298 2.86852 2.08407 2.11026 2.70411 2.70404 2.66325 2.06805 2.66363 2.06820 2.67264 2.07216 2.67249 2.07223 2.06882 1.95097 1.96481 1.96181 2.05115 2.12169 2.10931 2.04228 2.11731 2.12266 2.01076 1.99546 1.99824 2.07356 2.08492 2.12471 1.93629 1.92747 1.89155 1.90424 1.93609 1.86707 1.93319 1.89167 1.94255 1.92024 1.90036 1.87498 1.93199 1.89841 1.90824 1.91218 1.93213 1.87985 1.93507 1.90843 1.89489 1.93258 1.91094 1.88073 1.92025 1.90696 1.93266 1.90745 1.92822 1.86735 1.92625 1.88730 1.92445 1.93772 1.91281 1.87459 1.92930 1.90028 1.92140 1.92550 1.91891 1.86741 1.93431 1.90783 1.95074 1.88071 1.91323 1.87473 1.94320 1.90609 1.95219 1.87404 1.91354 1.87171 1.94355 1.89193 1.95526 1.87233 1.89993 1.89852 2.05362 2.05091 2.17865 2.18683 2.04385 2.05251 2.11101 2.11721 2.05496 2.10768 2.09958 2.07549 2.10723 2.10129 2.07421 2.19609 2.05193 2.03517 2.11383 2.07610 2.09318 2.11417 2.07613 2.09281 2.06846 2.10748 2.10724 -1.02899 1.08466 3.12458 3.02654 -1.14300 0.89693 1.02577 3.13391 -1.09107 -3.02815 -0.92002 1.13820 -1.39274 2.83473 0.73971 2.66853 0.61281 -1.48220 -0.56299 -2.68562 1.55277 2.53001 0.40739 -1.63741 -0.40628 -2.52405 1.71713 2.78353 0.66576 -1.37624 0.05340 -3.09089 -3.13839 0.00051 -0.43573 -2.50610 1.70404 2.66015 0.58978 -1.48327 -0.54279 -2.60925 1.60486 2.64467 0.57820 -1.49087 0.25687 -2.88401 -2.93255 0.20975 3.13963 0.00094 -0.02370 3.11674 -3.12413 0.01456 -0.01018 3.13183 0.02741 -3.11303 -0.00915 3.13203 -3.14006 0.00191 0.00326 -3.13795 0.98492 -1.11685 3.11790 -1.14236 3.03905 0.99061 3.08833 0.98657 -1.06187 -0.98289 -3.11860 1.11700 -3.07400 1.07348 -0.97411 1.15864 -0.97706 -3.02465 -0.94378 1.15034 -3.08038 1.14977 -3.03930 -0.98684 -3.06273 -0.96861 1.08385 0.94415 -1.14968 3.08337 3.06573 0.97191 -1.07823 -1.14617 3.04319 0.99305 1.01061 3.09733 -1.15080 3.10309 -1.09338 0.94169 -1.11206 0.97465 3.00972 0.98756 3.07318 -1.18206 3.09034 -1.10723 0.92072 -1.13731 0.94831 2.97625 -1.67500 1.46553 0.39252 -2.75013 2.44407 -0.69858 -3.13799 0.03544 0.00292 -3.10684 -3.13752 0.03689 0.00477 -3.10401 -0.00736 -3.13634 3.10283 -0.02615 -0.00825 -3.13615 3.10103 -0.02687 0.00396 -3.13820 3.13281 -0.00935 0.00382 -3.13721 3.13159 -0.00944 0.00000 0.00003 0.00000 0.00002 -0.00002 0.00004 -0.00001 -0.00005 -0.00006 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00004 0.00007 -0.00007 0.00005 0.00000 -0.00009 0.00006 -0.00008 -0.00006 -0.00001 -0.00003 0.00012 0.00008 0.00021 -0.00014 -0.00017 0.00005 -0.00004 0.00001 0.00007 0.00007 -0.00015 0.00002 -0.00003 0.00021 0.00007 0.00011 -0.00014 -0.00009 -0.00018 0.00041 -0.00020 -0.00017 -0.00009 -0.00003 0.00008 0.00010 -0.00009 -0.00001 0.00003 -0.00012 0.00010 -0.00004 0.00009 -0.00006 0.00001 0.00001 -0.00003 0.00001 0.00009 -0.00011 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00003 0.00003 -0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00035 -0.00027 -0.00039 0.00071 0.00078 0.00067 0.00034 0.00021 0.00020 -0.00058 -0.00071 -0.00072 0.00131 0.00131 0.00145 0.00225 0.00225 0.00238 -0.00129 -0.00126 -0.00133 -0.00136 -0.00134 -0.00140 0.00159 0.00161 0.00161 0.00165 0.00168 0.00168 -0.00050 -0.00061 -0.00057 -0.00069 0.00121 0.00135 0.00130 -0.00053 -0.00040 -0.00045 -0.00095 -0.00095 -0.00084 0.00079 0.00079 0.00091 0.00093 0.00086 -0.00089 -0.00097 0.00004 0.00017 0.00003 0.00055 -0.00019 -0.00032 0.00029 -0.00003 -0.00006 -0.00058 -0.00012 0.00020 0.00062 0.00033 -0.00058 -0.00087 0.00010 -0.00004 0.00016 0.00019 0.00005 0.00024 0.00009 -0.00004 0.00015 0.00000 -0.00006 0.00011 0.00014 0.00008 0.00026 0.00005 -0.00001 0.00016 0.00037 0.00051 0.00040 0.00055 0.00068 0.00057 0.00033 0.00046 0.00035 -0.00042 -0.00056 -0.00048 -0.00041 -0.00055 -0.00047 -0.00050 -0.00064 -0.00056 -0.00015 -0.00015 -0.00026 -0.00022 -0.00022 -0.00033 -0.00010 -0.00010 -0.00020 -0.00045 -0.00033 -0.00068 -0.00025 -0.00013 -0.00047 -0.00037 -0.00025 -0.00059 -0.00014 0.00034 -0.00021 0.00027 -0.00018 0.00029 -0.00008 0.00000 -0.00001 0.00007 0.00009 0.00020 0.00002 0.00013 0.00000 0.00003 -0.00008 -0.00004 -0.00002 -0.00004 -0.00013 -0.00015 0.00000 -0.00004 -0.00003 -0.00008 0.00001 0.00005 0.00003 0.00007 2.80780 2.80596 2.81187 2.79344 2.79430 2.59444 2.79107 2.78594 2.65240 2.61563 2.57621 2.60195 2.58364 2.58554 2.61198 2.59159 1.92115 1.92092 2.91288 2.12475 2.08475 2.91622 2.09007 2.12415 2.92126 2.09247 2.09267 2.92114 2.09276 2.09241 2.09812 2.09142 2.90764 2.08150 2.09587 2.90876 2.08431 2.09555 2.09113 2.10126 2.08921 2.10305 2.86844 2.08408 2.11030 2.70421 2.70407 2.66321 2.06804 2.66361 2.06817 2.67263 2.07216 2.67245 2.07222 2.06880 1.95072 1.96458 1.96133 2.05112 2.12183 2.10920 2.04229 2.11740 2.12249 2.01077 1.99545 1.99819 2.07348 2.08495 2.12475 1.93623 1.92735 1.89155 1.90440 1.93615 1.86703 1.93320 1.89158 1.94252 1.92017 1.90049 1.87503 1.93211 1.89849 1.90822 1.91219 1.93212 1.87966 1.93519 1.90836 1.89487 1.93261 1.91099 1.88062 1.92029 1.90703 1.93259 1.90750 1.92822 1.86726 1.92631 1.88722 1.92439 1.93771 1.91278 1.87471 1.92939 1.90049 1.92126 1.92533 1.91896 1.86737 1.93432 1.90790 1.95081 1.88056 1.91325 1.87470 1.94341 1.90617 1.95230 1.87390 1.91345 1.87153 1.94395 1.89173 1.95509 1.87224 1.89990 1.89860 2.05372 2.05082 2.17864 2.18686 2.04373 2.05260 2.11097 2.11731 2.05490 2.10770 2.09960 2.07546 2.10724 2.10138 2.07410 2.19612 2.05195 2.03512 2.11385 2.07612 2.09316 2.11420 2.07609 2.09281 2.06845 2.10748 2.10726 -1.02934 1.08439 3.12419 3.02724 -1.14221 0.89759 1.02611 3.13411 -1.09087 -3.02873 -0.92073 1.13747 -1.39143 2.83604 0.74116 2.67078 0.61506 -1.47982 -0.56428 -2.68688 1.55145 2.52865 0.40605 -1.63881 -0.40470 -2.52244 1.71874 2.78519 0.66744 -1.37456 0.05290 -3.09150 -3.13896 -0.00017 -0.43451 -2.50475 1.70533 2.65962 0.58938 -1.48372 -0.54375 -2.61021 1.60402 2.64546 0.57900 -1.48996 0.25781 -2.88315 -2.93344 0.20879 3.13967 0.00111 -0.02367 3.11729 -3.12432 0.01424 -0.00988 3.13180 0.02736 -3.11360 -0.00927 3.13223 -3.13944 0.00223 0.00269 -3.13882 0.98502 -1.11689 3.11806 -1.14218 3.03910 0.99086 3.08843 0.98652 -1.06172 -0.98290 -3.11866 1.11711 -3.07386 1.07356 -0.97386 1.15869 -0.97707 -3.02449 -0.94340 1.15085 -3.07998 1.15032 -3.03862 -0.98626 -3.06240 -0.96815 1.08420 0.94373 -1.15024 3.08289 3.06532 0.97136 -1.07870 -1.14667 3.04255 0.99249 1.01046 3.09717 -1.15106 3.10288 -1.09360 0.94136 -1.11216 0.97455 3.00951 0.98711 3.07285 -1.18273 3.09009 -1.10736 0.92025 -1.13768 0.94806 2.97566 -1.67515 1.46587 0.39231 -2.74987 2.44389 -0.69828 -3.13806 0.03543 0.00291 -3.10677 -3.13743 0.03710 0.00478 -3.10388 -0.00737 -3.13631 3.10276 -0.02619 -0.00827 -3.13618 3.10090 -0.02702 0.00396 -3.13824 3.13278 -0.00942 0.00383 -3.13715 3.13162 -0.00937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.008066 0.001726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.704114e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 20 20 21 21 22 22 24 24 25 25 26 8 9 17 13 14 18 15 16 20 18 19 18 23 19 23 23 52 53 10 27 28 11 29 30 12 31 32 12 33 34 35 36 15 37 38 16 39 40 41 42 43 44 19 45 46 21 22 24 47 25 48 26 49 26 50 51 1.4858 1.4848 1.4879 1.4782 1.4787 1.3729 1.477 1.4744 1.4037 1.3841 1.3633 1.3769 1.3672 1.3682 1.3822 1.3714 1.0166 1.0165 1.5414 1.1243 1.1032 1.5433 1.106 1.1241 1.5459 1.1073 1.1074 1.5458 1.1074 1.1073 1.1103 1.1067 1.5387 1.1015 1.1091 1.5393 1.103 1.1089 1.1066 1.1119 1.1056 1.1128 1.518 1.1028 1.1167 1.431 1.4309 1.4093 1.0944 1.4095 1.0944 1.4143 1.0965 1.4142 1.0966 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 9 13 13 14 15 15 16 18 18 19 23 23 52 1 1 1 10 10 27 1 1 1 11 11 29 8 8 8 12 12 31 9 9 9 12 12 33 10 10 10 11 11 35 2 2 2 15 15 37 2 2 2 16 16 39 3 3 3 13 13 41 3 3 3 14 14 43 1 1 1 19 19 45 2 2 4 4 4 6 3 3 21 20 20 24 20 20 25 5 5 6 21 21 26 22 22 26 24 24 25 1 1 1 2 2 2 3 3 3 4 5 6 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 17 17 14 18 18 16 20 20 19 23 23 52 53 53 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 12 33 34 33 34 34 11 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 19 45 46 45 46 46 4 5 5 6 17 17 21 22 22 24 47 47 25 48 48 6 7 7 26 49 49 26 50 50 25 51 51 111.7824 112.5754 112.4034 117.5221 121.564 120.8544 117.0142 121.3128 121.6195 115.2078 114.3315 114.4906 118.8063 119.4569 121.7367 110.9415 110.4361 108.3778 109.105 110.9295 106.9753 110.7634 108.3846 111.2998 110.0214 108.8829 107.4286 110.6949 108.771 109.3343 109.5596 110.7026 107.7072 110.8716 109.3452 108.569 110.7289 109.4889 107.7577 110.022 109.2609 110.7334 109.2888 110.4791 106.9913 110.3659 108.1344 110.2626 111.023 109.5961 107.4059 110.541 108.8783 110.088 110.3228 109.9455 106.9946 110.8278 109.3108 111.7694 107.7568 109.6197 107.4139 111.3373 109.2111 111.8521 107.3747 109.6378 107.2412 111.357 108.3997 112.0279 107.2765 108.8578 108.7774 117.6639 117.5083 124.8275 125.2959 117.104 117.6 120.952 121.3074 117.7406 120.7614 120.2972 118.9169 120.7354 120.3951 118.8435 125.8264 117.5669 116.6066 121.1134 118.952 119.9306 121.1329 118.9533 119.9092 118.5141 120.7498 120.7361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 17 17 17 8 8 8 17 17 17 8 8 8 9 9 9 14 14 14 18 18 18 13 13 13 18 18 18 13 13 14 14 16 16 16 20 20 20 15 15 15 20 20 20 15 15 16 16 19 19 18 18 23 23 18 18 23 23 19 19 52 52 53 53 1 1 1 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 2 2 2 37 37 37 38 38 38 2 2 2 39 39 39 40 40 40 1 1 45 45 46 46 3 3 22 22 3 3 21 21 20 20 47 47 20 20 48 48 21 21 49 49 22 22 50 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 17 17 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 18 18 19 19 18 18 23 23 19 19 23 23 23 23 23 23 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 10 27 28 10 27 28 11 29 30 11 29 30 19 45 46 19 45 46 15 37 38 15 37 38 16 39 40 16 39 40 4 5 4 5 13 41 42 13 41 42 14 43 44 14 43 44 21 22 21 22 2 5 6 17 2 4 6 7 4 17 5 7 5 6 5 6 12 31 32 12 31 32 12 31 32 12 33 34 12 33 34 12 33 34 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 3 41 42 3 41 42 3 41 42 3 43 44 3 43 44 3 43 44 4 6 4 6 4 6 24 47 24 47 25 48 25 48 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 -58.9571 62.1464 179.0253 173.4078 -65.4888 51.3901 58.7722 179.5596 -62.5135 -173.5004 -52.7131 65.2139 -79.7982 162.418 42.3825 152.8955 35.1117 -84.9238 -32.2571 -153.8744 88.9674 144.9591 23.3417 -93.8164 -23.2783 -144.6176 98.3842 159.4847 38.1454 -78.8528 3.0594 -177.0947 -179.8165 0.0294 -24.9653 -143.5889 97.6341 152.4154 33.7917 -84.9852 -31.0997 -149.4993 91.9516 151.5282 33.1286 -85.4204 14.7178 -165.2415 -168.0227 12.018 179.8875 0.054 -1.3581 178.5761 -178.9997 0.834 -0.583 179.4408 1.5706 -178.3633 -0.5244 179.452 -179.9122 0.1094 0.187 -179.7914 56.4317 -63.9907 178.6424 -65.4526 174.1249 56.7581 176.9485 56.526 -60.8408 -56.3157 -178.6825 63.9992 -176.1274 61.5058 -55.8125 66.3852 -55.9815 -173.2999 -54.0745 65.9096 -176.4928 65.8768 -174.1391 -56.5415 -175.4814 -55.4973 62.1003 54.0956 -65.8716 176.664 175.6535 55.6864 -61.7781 -65.6707 174.3621 56.8977 57.9036 177.4637 -65.9359 177.7942 -62.6458 53.9546 -63.7165 55.8435 172.444 56.5832 176.0804 -67.7268 177.0633 -63.4395 52.7533 -65.1633 54.3339 170.5267 -95.9706 83.9688 22.4896 -157.571 140.035 -40.0256 -179.7934 2.0304 0.1673 -178.0089 -179.7664 2.1139 0.273 -177.8467 -0.4218 -179.6991 177.7792 -1.4981 -0.4725 -179.6879 177.676 -1.5394 0.2266 -179.8058 179.4969 -0.5355 0.2189 -179.7487 179.4269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.2501999999998 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0.00917 -0.00763 -0.02090 0.02256 -0.00008 0.00365 -0.00120 0.00005 -0.00160 -0.00155 0.00043 -0.00080 0.00302 0.01937 -0.03755 -0.01405 -0.00237 -0.01002 0.06961 -0.03551 -0.00792 -0.00517 -0.20676 -0.87284 -0.31134 0.33442 -0.31704 -0.35070 0.01082 0.21696 -0.04188 0.69482 -0.77875 -0.05779 1.11111 0.16113 0.08508 0.13106 0.32171 0.08864 0.06681 0.12910 -0.03207 0.13845 -0.34424 0.07955 0.05881 0.07193 0.25998 -0.26063 -0.12569 0.27859 -0.16710 -0.17033 -0.37414 -0.26825 0.07472 -0.00823 -0.20181 0.01811 -0.05202 -0.03741 -0.12995 0.07603 -0.11931 -0.21115 0.21302 0.15324 -0.10782 0.29688 -0.22429 0.14808 0.50184 -0.10050 -0.15499 0.20635 0.19890 0.61407 0.23545 0.12086 0.27410 0.46009 -0.11447 -0.13484 -0.14729 -0.11183 -0.16141 0.16899 0.03094 0.03138 -0.03965 0.26330 0.04171 -0.11628 -0.14062 0.02469 -0.01710 -0.02412 -0.08010 0.04058 -0.09514 0.02529 0.15948 -0.15885 0.01974 -0.27315 -0.03774 0.10844 -0.06251 -0.11823 -0.13703 -0.10144 -0.30910 0.08204 0.00207 -0.04556 0.02746 -0.01715 -0.07631 0.14268 -0.10338 -0.01442 0.12401 0.01005 0.06459 0.14660 -0.05391 -0.12995 -0.27534 0.00466 -0.05703 -0.12239 -0.23668 -0.02216 -0.15891 -0.11104 0.30141 -0.34541 0.27525 -0.27041 -0.01710 -0.14258 -0.10038 -0.12204 0.23084 0.77539 -1.39395 -0.52022 -0.57921 0.15229 0.18568 -0.01841 -0.48191 0.04596 0.67290 0.35187 0.24924 0.33079 -0.00159 -0.47251 0.66367 -0.42506 0.16569 -1.48763 0.34962 -0.06800 0.16192 0.51264 0.20517 -0.15829 0.39032 -0.12290 0.03915 -0.31146 -0.28039 0.25632 -0.10517 -0.09126 0.12500 -0.01814 -0.02665 -0.06363 0.00941 0.02194 0.15776 -0.04661 0.04256 0.27154 -0.17852 -0.01191 0.12416 0.14650 -0.18904 0.00023 0.13464 -0.13045 -0.11874 0.15540 0.29956 0.44947 -0.03099 0.36603 -0.22956 -0.27517 0.01702 -0.23408 0.07572 0.37451 -0.12521 0.17847 0.07739 -0.00331 -0.00820 -0.06289 -0.01287 -0.01066 -0.00633 -0.00084 0.00142 -0.00112 0.00741 0.00410 0.00510 -0.00199 0.00085 -0.00471 -0.00179 -0.00131 0.00129 0.00003 -0.01395 -0.00765 -0.00291 0.01135 0.01850 -0.00211 0.01867 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 -0.7754 -1.1205 1.1516 1.7841 -155.4471 -135.5615 -153.5136 1.4627 -0.6748 -7.5559 -7.2730 12.6126 -5.3396 1.4627 -0.6748 -7.5559 -120.7051 -100.1229 -4.1063 -16.6688 -51.7558 -35.8685 1.5168 -15.6506 19.8332 11.4369 -16712.8790 -2629.0484 -1212.8816 628.3259 252.6626 956.6802 56.8256 606.3665 189.6758 -2917.6582 -2845.1974 -665.4913 -25.3440 117.6498 266.6460 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2501999999998 AuxInfo=1/0/N:26,12,24,25,10,11,21,22,8,9,15,16,13,14,17,20,19,23,18,7,6,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:53NNNN2N2N2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s10s11;s2;s2;s3s13;s3s14;s1;s2s4s5;s4s6s17;s3;s20;s20;s5s6s7;s21;s22;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;s24;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3907273 0.0724764 0.0638971 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= 293 295 295 296 296 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 16945 LenP2D= 51134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.25D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 294 294 294 295 295 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1121.54117929901 -1121.63642638661 -0.095247087602 -1121.93147670960 -0.295050322985 -1121.93765812020 -0.006181410601 -1121.96999799220 -0.032339872000 -1121.97229611873 -0.002298126534 -1121.97244896124 -0.000152842507 -1121.97249419250 -0.000045231260 -1121.97259978803 -0.000105595530 -1121.97260619375 -0.000006405722 -1121.97260432623 0.000001867520 -1121.97260704533 -0.000002719103 -1121.97260715822 -0.000000112886 -1121.97260716150 -0.000000003281 -1121.97260716169 -0.000000000193 -1121.97260716177 -0.000000000075 -1121.97260716 16 1.116455635068e+03 -7.091117906391e+03 2.612228131262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05079410e-01 -4.40849422e-01 4.53078741e-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 7 7 7 7 7 7 7 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 -0.006825881 0.003677782 -0.018169300 0.002900194 -0.007197388 -0.011829024 -0.013300003 0.004540716 -0.018824749 0.009392200 -0.000006899 0.006450733 -0.003757767 0.002951341 -0.004129289 -0.001319551 -0.007259383 0.004260937 0.000809433 0.012472642 0.002522635 0.008923918 -0.006166366 0.014441581 0.008024243 -0.000708244 0.011681299 -0.002630894 -0.004576799 0.002954255 0.002464765 0.005935773 0.000508758 -0.004382588 0.002538210 0.003897386 -0.008712988 0.005982737 -0.000934842 -0.002666610 -0.001857076 0.010374033 0.005437173 0.003671491 0.012921298 0.010788881 -0.005043174 0.007449695 0.007748132 -0.000157672 0.003148262 -0.018444665 -0.003241404 0.002246523 0.010655390 -0.009711802 -0.004703818 -0.005708600 -0.001096874 0.020670901 -0.003250525 0.004312305 0.002308305 -0.002150772 -0.004142034 0.000978872 0.008966989 0.009292710 -0.003657634 0.000837011 0.008973595 -0.004505310 0.004765521 -0.007920280 -0.004390298 0.007809930 0.001495241 -0.007850243 -0.001059289 0.002541539 -0.006227419 -0.000232373 0.005684644 -0.003121986 -0.002951713 -0.002435924 -0.000515119 -0.003460031 -0.001534970 -0.004737516 0.001137903 0.000495774 -0.001638648 -0.002024461 -0.001369309 -0.000959792 -0.000358986 0.002074695 -0.001603354 0.000182211 -0.001692875 -0.001407700 -0.000173280 -0.000543984 -0.002863085 -0.000664031 0.000748897 0.001045135 0.004815005 -0.004042111 -0.002031846 0.000291026 -0.000933482 0.004605912 -0.000290121 0.011553058 -0.003381691 0.002181618 -0.002527805 -0.003939156 -0.005098317 -0.010453195 0.004357778 -0.003455046 0.001659229 -0.005695033 -0.005991764 -0.002074805 -0.001903030 0.000292877 0.003210971 0.001643755 -0.003855399 -0.004472229 0.007240509 -0.003317988 0.000186736 0.002185594 0.000929304 0.002922000 -0.002316168 -0.000938294 -0.004415429 0.002801547 0.000124112 0.004004310 -0.001663367 0.002279648 -0.003395638 -0.001120324 0.004414697 0.001048705 -0.004465803 -0.007974812 0.001186684 -0.005844736 0.008824569 -0.004184637 0.003734578 0.020670901 0.005944485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1121.98899179156 -1121.98907863084 -0.000086839277 -1121.98920440134 -0.000125770507 -1121.98920554809 -0.000001146751 -1121.98920461014 0.000000937951 -1121.98920978424 -0.000005174097 -1121.98921016086 -0.000000376617 -1121.98921017619 -0.000000015335 -1121.98921017667 -0.000000000481 -1121.98921017679 -0.000000000118 -1121.98921017670 0.000000000095 -1121.98921018 11 1.116449555158e+03 -7.043604922173e+03 2.588344775813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.034492 -14.020178 -14.016722 -13.992455 -13.987725 -13.987005 -13.977955 -10.007202 -10.000404 -9.968867 -9.942142 -9.940837 -9.939900 -9.939825 -9.937614 -9.912449 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0.142588 0.143613 0.148123 0.149774 0.152340 0.164011 0.165609 0.168340 0.168631 0.172688 0.177127 0.179865 0.185021 0.192463 0.196683 0.201221 0.205986 0.208081 0.210088 0.211653 0.215518 0.216483 0.222469 0.224898 0.231814 0.233218 0.236218 0.241595 0.249415 0.252996 0.256952 0.262081 0.273685 0.276588 0.280700 0.282324 0.290709 0.294080 0.303001 0.303980 0.307175 0.311781 0.319955 0.325768 0.327179 0.330571 0.335495 0.339061 0.341689 0.350236 0.353358 0.359201 0.368564 0.372402 0.377047 0.378239 0.379535 0.381186 0.388248 0.393546 0.395179 0.400478 0.404173 0.406910 0.410396 0.413588 0.425051 0.427385 0.430813 0.431911 0.440807 0.442307 0.448366 0.451995 0.463115 0.469587 0.474623 0.486512 0.497610 0.499092 0.506419 0.506773 0.508851 0.519677 0.524062 0.532075 0.535204 0.551795 0.560892 0.562278 0.577335 0.592290 0.611411 0.612331 0.633742 0.643766 0.654634 0.662149 0.670983 0.682705 0.695322 0.714462 0.721521 0.732101 0.736981 0.747060 0.764310 0.779429 0.790885 0.797482 0.819461 0.826296 0.852146 0.858200 0.867834 0.877408 0.885248 0.893272 0.895961 0.914449 0.924150 0.926142 0.938705 0.950852 0.953401 0.965961 0.977376 0.990196 0.991983 0.996100 1.009764 1.014135 1.027922 1.040613 1.047990 1.051207 1.061824 1.096275 1.106872 1.115036 1.117240 1.131374 1.136431 1.140982 1.150536 1.163997 1.166833 1.173670 1.186359 1.192530 1.208635 1.213393 1.231577 1.271551 1.284584 1.296855 1.308903 1.314697 1.344905 1.357255 1.367539 1.408987 1.418247 1.470309 1.475007 1.499334 1.517725 1.564975 1.607200 1.637538 22.301288 22.432380 22.462712 22.470395 22.502178 22.524472 22.565364 22.566748 22.569494 22.598524 22.608800 22.611395 22.647645 22.649588 22.665059 22.682135 22.689127 22.694705 22.784864 31.452450 31.498250 31.528353 31.558522 31.562396 31.571242 31.584766 22.045715 22.045735 22.046798 22.045325 22.045369 22.044924 22.049353 15.957495 15.956639 15.955511 15.957888 15.957441 15.957446 15.958083 15.957366 15.956149 15.958600 15.957982 15.956035 15.956028 15.955035 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1.571721 1.510626 1.350347 1.554377 1.363616 1.351871 1.183560 1.396745 1.458764 1.212764 1.213666 1.355209 1.335702 1.403294 1.447213 1.533921 1.741263 1.258351 1.396465 1.513962 1.761612 1.930619 1.791866 1.866826 1.444789 1.554632 1.492112 1.617891 1.578992 1.591950 1.592404 1.909860 1.760912 1.806636 1.612273 1.464015 1.816422 1.789000 1.934765 1.995381 1.892842 1.671704 1.837038 1.691844 1.673616 1.861637 1.762530 1.870595 2.133491 1.844788 2.176729 1.798761 1.749001 2.022863 1.709150 1.997306 2.015878 2.365538 2.170720 2.179789 2.392276 1.936681 2.314834 2.273596 2.444428 2.353462 2.451458 2.026250 2.155294 2.343508 1.962771 2.711684 2.118086 2.187970 2.351061 2.848587 3.083076 1.989341 1.971916 2.233495 2.019937 3.418975 1.978679 2.063596 1.999964 2.013809 2.156952 1.973615 2.309344 2.348041 2.728146 2.197247 2.347311 2.214089 2.634525 2.326267 2.305114 2.533842 2.449914 2.683045 2.718313 2.704436 2.736095 2.494891 2.777932 2.846548 2.670431 2.943308 3.175860 2.819050 2.997507 2.976191 2.982868 2.930773 2.872792 2.814316 2.837643 3.010096 3.035820 3.038206 2.800330 2.778778 2.745640 2.906443 2.641609 2.708981 2.653371 2.621186 2.692342 2.621324 2.643789 2.733811 2.614563 2.704709 2.746531 2.756840 2.747026 2.701092 2.593964 2.775791 2.923306 2.742467 2.895821 3.062750 2.734279 3.252283 2.858447 3.107184 2.911046 3.736100 2.929827 3.874911 3.115685 4.136016 4.159092 4.046913 3.628893 57.410890 57.394803 57.399607 57.409292 57.407939 57.412207 57.411814 57.406710 57.408316 57.412968 57.385841 57.390768 57.390106 57.383318 57.393377 57.379945 57.379129 57.396826 57.380920 80.072583 80.074869 80.072913 80.072590 80.070615 80.070571 80.069691 1.116449555158D+03 PT37241.300S 2017-11-20T14:38:31.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.15953 0.83073 0.83935 0.78389 0.94650 0.88892 1.13563 0.12549 0.05165 0.32955 1.15918 0.83107 0.82001 0.70415 0.97850 0.97369 1.12467 0.11447 0.10016 0.30958 1.15930 0.83092 0.82192 0.77125 1.03185 0.90862 1.09570 0.23707 0.04452 0.24891 1.15971 0.83033 0.88129 0.74722 0.94001 1.08252 0.91924 0.00887 0.29527 0.22841 1.15967 0.83043 0.87517 0.73998 0.96309 0.99878 0.98407 0.11808 0.15541 0.32789 1.15972 0.83036 0.88139 0.74192 1.08882 0.92249 0.92926 0.31627 -0.01307 0.25657 1.15910 0.83130 0.82748 0.72394 1.02269 0.98909 1.13855 0.21785 0.22694 0.43370 1.17434 0.81418 0.73118 0.63444 0.80961 0.90795 0.90902 0.06618 0.16431 0.15415 1.17436 0.81420 0.73343 0.62558 0.92804 0.79058 0.90140 0.18779 0.05919 0.15904 1.17428 0.81423 0.72386 0.62047 0.90487 0.86911 0.89193 0.15169 0.08914 0.16240 1.17428 0.81422 0.72444 0.61770 0.87243 0.89836 0.89398 0.08230 0.16266 0.15352 1.17428 0.81428 0.72457 0.60572 0.87956 0.86942 0.91493 0.13260 0.07975 0.20379 1.17432 0.81423 0.73379 0.62152 0.88514 0.80731 0.93749 0.07672 0.10282 0.18457 1.17429 0.81418 0.72603 0.68487 0.83480 0.90067 0.90203 0.07006 0.17911 0.15540 1.17429 0.81416 0.72516 0.69100 0.84097 0.86788 0.93008 0.08119 0.15230 0.20730 1.17433 0.81421 0.73131 0.64923 0.87918 0.80726 0.94311 0.10223 0.10326 0.18108 1.17430 0.81409 0.72963 0.70369 0.88297 0.90129 0.86204 0.11402 0.11381 0.14067 1.17442 0.81430 0.78070 0.25601 0.86075 0.86255 0.80627 0.01369 0.14527 0.17008 1.17453 0.81397 0.78981 0.32497 0.85967 0.86795 0.77871 0.10626 0.03395 0.14585 1.17442 0.81406 0.76921 0.30064 0.83008 0.94399 0.79777 0.06357 -0.14512 -0.00988 1.17429 0.81410 0.74720 0.51504 0.87297 0.90871 0.86906 0.17791 0.11788 0.17116 1.17429 0.81411 0.74813 0.51881 0.85401 0.92345 0.87358 0.11617 0.18361 0.15616 1.17448 0.81429 0.78518 0.23536 0.86268 0.85118 0.79542 0.22902 0.04570 0.20402 1.17439 0.81409 0.75549 0.51662 0.84009 0.93418 0.84509 0.10344 0.12311 0.14159 1.17439 0.81409 0.75504 0.51810 0.84696 0.92836 0.84325 0.15707 0.06643 0.12981 1.17434 0.81418 0.75143 0.51269 0.86323 0.90630 0.86578 0.19236 -0.01510 0.19971 0.51482 0.31196 0.50995 0.24044 0.51517 0.27030 0.51523 0.30915 0.51154 0.28309 0.51547 0.29441 0.51546 0.29343 0.51131 0.28317 0.51477 0.29460 0.51657 0.27299 0.50584 0.25320 0.50721 0.24654 0.49866 0.22434 0.51117 0.26560 0.51078 0.27024 0.51147 0.25356 0.51207 0.26637 0.50972 0.26114 0.50716 0.27095 0.51013 0.28617 0.52163 0.27459 0.52212 0.23234 0.51971 0.25633 0.51979 0.25598 0.52035 0.24920 0.49392 0.18069 0.49517 0.18334 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 N N N N N N N C C C C C C C C C C C C 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0.36856 0.37240 0.37705 0.37824 0.37954 0.38119 0.38825 0.39355 0.39518 0.40048 0.40417 0.40691 0.41040 0.41359 0.42505 0.42739 0.43081 0.43191 0.44081 0.44231 0.44837 0.45199 0.46312 0.46959 0.47462 0.48651 0.49761 0.49909 0.50642 0.50677 0.50885 0.51968 0.52406 0.53207 0.53520 0.55180 0.56089 0.56228 0.57733 0.59229 0.61141 0.61233 0.63374 0.64377 0.65463 0.66215 0.67098 0.68270 0.69532 0.71446 0.72152 0.73210 0.73698 0.74706 0.76431 0.77943 0.79088 0.79748 0.81946 0.82630 0.85215 0.85820 0.86783 0.87741 0.88525 0.89327 0.89596 0.91445 0.92415 0.92614 0.93870 0.95085 0.95340 0.96596 0.97738 0.99020 0.99198 0.99610 1.00976 1.01414 1.02792 1.04061 1.04799 1.05121 1.06182 1.09627 1.10687 1.11504 1.11724 1.13137 1.13643 1.14098 1.15054 1.16400 1.16683 1.17367 1.18636 1.19253 1.20863 1.21339 1.23158 1.27155 1.28458 1.29686 1.30890 1.31470 1.34491 1.35725 1.36754 1.40899 1.41825 1.47031 1.47501 1.49933 1.51773 1.56498 1.60720 1.63754 22.30129 22.43238 22.46271 22.47040 22.50218 22.52447 22.56536 22.56675 22.56949 22.59852 22.60880 22.61140 22.64764 22.64959 22.66506 22.68213 22.68913 22.69470 22.78486 31.45245 31.49825 31.52835 31.55852 31.56240 31.57124 31.58477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.03449 -14.02018 -14.01672 -13.99245 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5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.15941 0.83087 0.83118 0.75771 1.08922 0.90968 1.00498 0.25993 0.06498 0.17391 1.15913 0.83111 0.81754 0.68695 0.95222 1.01818 1.12270 0.07966 0.15507 0.30673 1.15906 0.83121 0.80431 0.71128 0.93686 0.92370 1.24053 0.09680 0.04711 0.42585 1.15970 0.83032 0.88212 0.74181 0.93250 1.04521 0.96948 -0.05062 0.29874 0.30067 1.15964 0.83043 0.87578 0.72881 1.00053 0.99273 0.97021 0.09399 0.19211 0.28395 1.15973 0.83034 0.88320 0.74075 1.10330 0.92288 0.91657 0.29411 0.05893 0.20812 1.15907 0.83134 0.82400 0.72018 0.99923 1.02931 1.12653 0.18387 0.28514 0.42683 1.17434 0.81419 0.73085 0.63391 0.85203 0.91312 0.86445 0.13181 0.14208 0.10401 1.17436 0.81421 0.73285 0.62467 0.92190 0.81520 0.88395 0.20548 0.05313 0.13808 1.17429 0.81423 0.72386 0.62372 0.91558 0.86256 0.88108 0.17535 0.07677 0.14754 1.17429 0.81423 0.72437 0.62211 0.89758 0.88404 0.87612 0.14255 0.14589 0.10748 1.17431 0.81428 0.72420 0.61377 0.88259 0.87775 0.89203 0.14746 0.11777 0.15337 1.17428 0.81419 0.73024 0.65693 0.91947 0.82840 0.89941 0.09569 0.12394 0.15592 1.17429 0.81420 0.73158 0.64264 0.82273 0.90790 0.91352 0.03881 0.15643 0.16941 1.17429 0.81423 0.72993 0.65089 0.83328 0.86680 0.94334 0.05767 0.12110 0.20193 1.17428 0.81422 0.72837 0.66078 0.90465 0.79892 0.94202 0.10300 0.08376 0.20130 1.17429 0.81409 0.73103 0.68601 0.91223 0.87814 0.86336 0.15501 0.09418 0.12530 1.17438 0.81427 0.78068 0.23631 0.87404 0.85564 0.81820 -0.00070 0.15722 0.17130 1.17452 0.81396 0.78882 0.32672 0.89253 0.84591 0.77369 0.06328 0.05839 0.16862 1.17442 0.81413 0.76803 0.29573 0.83553 0.93271 0.79917 -0.09047 -0.13773 0.17110 1.17432 0.81415 0.74596 0.53149 0.92639 0.89659 0.81136 0.07341 0.12214 0.27297 1.17432 0.81415 0.74576 0.53049 0.90868 0.91307 0.81264 0.02374 0.17466 0.27348 1.17444 0.81426 0.78597 0.21760 0.88838 0.83983 0.79962 0.24243 0.08109 0.14824 1.17443 0.81412 0.75496 0.53031 0.91416 0.92490 0.76048 -0.01619 0.13282 0.23816 1.17443 0.81412 0.75496 0.53004 0.92213 0.91662 0.76075 0.06385 0.05443 0.23755 1.17437 0.81422 0.74991 0.52461 0.92792 0.89579 0.79376 0.14136 0.00404 0.24414 0.51005 0.32998 0.51463 0.23187 0.51780 0.26967 0.51053 0.32531 0.51213 0.28427 0.51400 0.29754 0.51399 0.29713 0.51210 0.28363 0.51309 0.29986 0.51579 0.27391 0.50573 0.21837 0.51284 0.26393 0.50872 0.23873 0.51179 0.25753 0.51266 0.25838 0.51288 0.26708 0.51297 0.25707 0.51288 0.27095 0.51261 0.26699 0.50934 0.29439 0.51867 0.24782 0.51873 0.25197 0.51692 0.26503 0.51696 0.26544 0.51620 0.25908 0.48777 0.17845 0.48885 0.18222 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 N N N N N N N 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 -0.081864 -0.129301 -0.176701 -0.109941 -0.128171 -0.117923 -0.585493 -0.360791 -0.363825 -0.394986 -0.388638 -0.397524 -0.398478 -0.371497 -0.393458 -0.411297 -0.433651 0.118645 0.093550 0.437388 -0.368789 -0.370996 0.008141 -0.228143 -0.228858 -0.270129 0.159967 0.253500 0.212533 0.164153 0.203591 0.188454 0.188873 0.204265 0.187050 0.210303 0.275906 0.223228 0.252543 0.230678 0.228955 0.220044 0.229962 0.216165 0.220402 0.196263 0.233517 0.229296 0.218049 0.217604 0.224728 0.333779 0.328925 0.00000 -3.70458045e-01 -6.85173444e-01 2.10801498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9416 -1.7415 0.5358 2.0510 -159.2072 -137.0323 -155.7173 -0.4729 -2.9118 -5.3617 -8.5549 13.6200 -5.0651 -0.4729 -2.9118 -5.3617 -77.6634 -92.9062 1.9060 -6.8892 -37.0346 4.0950 -34.8627 -26.7697 30.7573 35.5019 -18147.0671 -2901.7040 -766.9088 587.8583 474.3821 819.0717 -117.9919 571.8734 15.1899 -3293.9550 -3339.3226 -606.5306 15.4614 105.5161 216.3004 0 -1121.9892102 4.884E-9 1.692E-5 -6.3603747,10.1261246,-3.76575,-0.3515665,-2.1648855,-3.9862841 C01 [X(C19H27N7)] -0.370458 -0.6851734 0.2108015 @ 0.000025410 0.000004697 0.000017559 0.000032573 -0.000001854 0.000014591 0.000015086 0.000012229 0.000017295 -0.000041180 -0.000001821 -0.000014687 -0.000031790 -0.000034030 -0.000029422 -0.000020109 0.000019830 -0.000035997 0.000005483 -0.000001500 0.000004476 -0.000016120 -0.000016016 0.000000773 -0.000040521 0.000036718 -0.000015756 0.000023559 0.000014165 -0.000019896 0.000007348 -0.000017076 -0.000001965 -0.000002828 -0.000010291 -0.000012773 0.000037358 0.000001225 -0.000028685 -0.000004921 0.000015003 -0.000018262 0.000014942 -0.000021043 0.000006614 0.000014491 0.000054760 0.000015326 0.000013578 -0.000016146 0.000011634 -0.000014945 0.000009630 0.000021161 -0.000004793 -0.000004210 0.000010106 -0.000065225 -0.000067673 -0.000010496 0.000018266 0.000037623 0.000009760 0.000012140 -0.000007279 0.000002486 0.000052423 0.000001346 0.000047669 -0.000008022 -0.000014560 -0.000000470 -0.000010900 0.000010276 0.000002133 -0.000008591 -0.000011396 0.000001075 0.000004665 -0.000000014 -0.000014915 0.000005373 -0.000006220 0.000000587 0.000008306 0.000004994 0.000004147 0.000007151 -0.000001310 0.000004052 -0.000009730 -0.000006836 0.000009569 -0.000005910 -0.000003539 0.000013546 0.000000437 0.000001120 0.000005160 0.000001659 0.000000529 -0.000002625 0.000000231 0.000008691 0.000011261 -0.000001937 -0.000000630 0.000012630 -0.000008862 0.000015012 0.000007923 0.000003025 -0.000001485 0.000009279 0.000012598 -0.000013387 -0.000006032 -0.000008517 0.000003342 -0.000009233 -0.000016535 -0.000001683 -0.000006650 -0.000002104 0.000005909 0.000001746 -0.000002753 -0.000003991 -0.000005055 -0.000002600 -0.000009497 -0.000010434 0.000008308 0.000011862 0.000003510 -0.000009382 0.000001445 0.000001568 0.000011361 -0.000003058 0.000007331 0.000013517 0.000010637 -0.000003182 0.000003044 -0.000004515 0.000005025 -0.000005139 0.000001815 0.000002783 -0.000007101 0.000000114 0.000002231 0.000006252 0.000000491 -0.000018433 -0.000008068 -0.000002405 -0.000020037 326.2501999999998 AuxInfo=1/0/N:26,12,24,25,10,11,21,22,8,9,15,16,13,14,17,20,19,23,18,7,6,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:53NNNN2N2N2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s10s11;s2;s2;s3s13;s3s14;s1;s2s4s5;s4s6s17;s3;s20;s20;s5s6s7;s21;s22;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;s24;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000210893 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H27N7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 326.2501999999998 0 1 AuxInfo=1/0/N:26,12,24,25,10,11,21,22,8,9,15,16,13,14,17,20,19,23,18,7,6,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:53NNNN2N2N2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s10s11;s2;s2;s3s13;s3s14;s1;s2s4s5;s4s6s17;s3;s20;s20;s5s6s7;s21;s22;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;s24;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10270.inp" -scrdir="/scratch/" chk=000210893-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 000210893 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 14 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000450 0.000077 0.080765 0.023750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.912105e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2216.8214242900 314 732 314 95 95 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 53 53 53 1.00e+00 60 F C19H27N7 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 0 326.2501999999998 AuxInfo=1/0/N:26,12,24,25,10,11,21,22,8,9,15,16,13,14,17,20,19,23,18,7,6,4,5,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,3.3,4.3,7.3,8.3,16.3,17.3,18.3,19.3,21.2,22.2,23.2/rA:53NNNN2N2N2NCCCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s1;s8;s9;s10s11;s2;s2;s3s13;s3s14;s1;s2s4s5;s4s6s17;s3;s20;s20;s5s6s7;s21;s22;s24s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;s22;s24;s25;s26;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3907274 0.0724764 0.0638971 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= 22155 NPrTT= 112255 LenC2= 16945 LenP2D= 51134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 8.25D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 293 294 294 294 295 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1121.56304641637 -1121.65659813467 -0.093551718298 -1121.94768179482 -0.291083660150 -1121.95498586943 -0.007304074615 -1121.98651011359 -0.031524244155 -1121.98894750536 -0.002437391771 -1121.98909386966 -0.000146364302 -1121.98913784898 -0.000043979322 -1121.98915112736 -0.000013278378 -1121.98915674712 -0.000005619759 -1121.98915535610 0.000001391019 -1121.98915736415 -0.000002008048 -1121.98915745924 -0.000000095094 -1121.98915746142 -0.000000002179 -1121.98915746169 -0.000000000268 -1121.98915746179 -0.000000000096 -1121.98915746 16 1.116449799719e+03 -7.043605046287e+03 2.588344664815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 939524096 MDV= 939320911 LenX= 939320911 LenY= 939221874 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523248 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 5.91D+02 1.24D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.87D+02 2.20D+00. 159 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 5.31D-01 9.18D-02. 159 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 2.34D-04 1.27D-03. 95 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 3.85D-08 2.75D-05. 8 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 5.53D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 2.21D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 741 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.680 -21.422 259.508 -0.204 -6.256 165.797 579.229 -51.066 475.271 -3.306 -17.756 287.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7836.700S 2017-11-20T15:11:32.000+01:00 -14.03449 -14.02018 -14.01673 -13.99245 -13.98773 -13.98700 -13.97796 -10.00720 -10.00040 -9.96884 -9.94215 -9.94085 -9.93990 -9.93983 -9.93761 -9.91244 -9.90738 -9.89837 -9.89645 -9.89629 -9.89229 -9.89189 -9.88664 -9.88205 -9.88167 -9.87898 -0.94238 -0.89365 -0.86553 -0.84999 -0.82770 -0.80455 -0.78315 -0.75723 -0.71576 -0.71010 -0.69111 -0.66650 -0.66529 -0.65049 -0.63790 -0.61486 -0.58884 -0.57639 -0.54896 -0.54577 -0.53454 -0.53422 -0.51955 -0.50196 -0.48895 -0.47920 -0.47101 -0.46355 -0.45442 -0.44350 -0.43134 -0.42679 -0.42046 -0.40535 -0.39597 -0.39119 -0.38792 -0.38483 -0.38395 -0.38040 -0.37388 -0.36878 -0.36249 -0.35226 -0.35090 -0.34593 -0.34158 -0.33994 -0.33161 -0.32813 -0.31831 -0.31116 -0.30846 -0.30670 -0.30078 -0.29029 -0.28868 -0.28007 -0.27169 -0.26106 -0.26028 -0.24511 -0.21527 -0.21357 -0.20537 -0.20382 -0.19375 -0.15985 -0.15213 -0.05409 -0.03281 -0.02771 -0.01152 0.06032 0.06630 0.07558 0.08286 0.09459 0.09642 0.10202 0.10503 0.10948 0.10992 0.11185 0.11281 0.11490 0.11500 0.12400 0.12725 0.13288 0.13735 0.13971 0.14258 0.14362 0.14812 0.14977 0.15234 0.16403 0.16562 0.16835 0.16862 0.17270 0.17712 0.17988 0.18506 0.19248 0.19669 0.20128 0.20599 0.20808 0.21008 0.21165 0.21555 0.21651 0.22249 0.22490 0.23186 0.23319 0.23627 0.24164 0.24942 0.25300 0.25693 0.26212 0.27369 0.27657 0.28070 0.28232 0.29071 0.29410 0.30300 0.30396 0.30713 0.31179 0.31996 0.32577 0.32717 0.33057 0.33550 0.33906 0.34167 0.35024 0.35336 0.35921 0.36859 0.37238 0.37704 0.37824 0.37953 0.38118 0.38829 0.39354 0.39515 0.40049 0.40412 0.40691 0.41037 0.41357 0.42498 0.42737 0.43079 0.43191 0.44079 0.44231 0.44836 0.45200 0.46311 0.46960 0.47462 0.48651 0.49759 0.49908 0.50640 0.50678 0.50885 0.51968 0.52412 0.53209 0.53524 0.55179 0.56089 0.56228 0.57732 0.59229 0.61140 0.61234 0.63374 0.64381 0.65465 0.66222 0.67098 0.68269 0.69532 0.71445 0.72148 0.73213 0.73703 0.74704 0.76434 0.77944 0.79088 0.79753 0.81950 0.82630 0.85217 0.85824 0.86783 0.87741 0.88529 0.89327 0.89598 0.91445 0.92414 0.92615 0.93870 0.95086 0.95341 0.96595 0.97738 0.99018 0.99199 0.99610 1.00978 1.01412 1.02793 1.04060 1.04799 1.05121 1.06184 1.09624 1.10688 1.11502 1.11724 1.13138 1.13642 1.14098 1.15054 1.16399 1.16686 1.17367 1.18636 1.19254 1.20864 1.21339 1.23163 1.27156 1.28460 1.29685 1.30890 1.31468 1.34492 1.35727 1.36760 1.40900 1.41837 1.47031 1.47498 1.49932 1.51770 1.56494 1.60722 1.63753 22.30128 22.43238 22.46271 22.47040 22.50218 22.52448 22.56536 22.56674 22.56949 22.59853 22.60880 22.61140 22.64764 22.64959 22.66507 22.68214 22.68913 22.69470 22.78486 31.45245 31.49825 31.52836 31.55852 31.56239 31.57124 31.58477 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 N N N N N N N 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 -0.081855 -0.129021 -0.176359 -0.110271 -0.128270 -0.118234 -0.585445 -0.361002 -0.363500 -0.394684 -0.388738 -0.397849 -0.398463 -0.371588 -0.393763 -0.411379 -0.433608 0.118484 0.094169 0.437061 -0.368578 -0.371071 0.008244 -0.228158 -0.228871 -0.270103 0.159984 0.253536 0.212484 0.164048 0.203536 0.188442 0.188902 0.204262 0.187124 0.210372 0.275970 0.223191 0.252576 0.230683 0.228999 0.220106 0.229977 0.216155 0.220373 0.196192 0.233535 0.229306 0.218077 0.217605 0.224711 0.333783 0.328921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N N N N N C C C C C C C C C C C C C C C C C C C -0.081855 -0.129021 -0.176359 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