Gaussian 09 GINC-KIMIK2033 CBGUSER 000213314 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 469.12459999999976 0 1 AuxInfo=1/0/N:28,29,32,17,21,24,26,18,14,20,16,19,22,23,25,15,30,27,31,1,2,13,12,11,8,5,6,9,10,7,4,3/E:(20,21)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,25.1,26.1,27.1,28.1,29.1/rA:51ClClOOO1O1OO1O1O1NNNCCC3CC3C3C3CC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12;s3s14;s11s15;s11s14;s16;s11;s18s19;s4s18;s5s19;s6s20;s22;s7s23s24;s8s12;s3s9;s24;s26;s1s2s27;s4s10s13;s7;s14;s15;s17;s17;s12;s21;s21;s28;s28;s28;s29;s29;s29;s30;s32;s32;s32;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17135.inp" -scrdir="/scratch/" chk=000213314.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 000213314 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 35 35 16 16 16 16 16 16 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 23 24 24 26 27 28 28 28 29 29 29 30 32 32 32 30 30 15 27 21 31 22 23 25 32 26 27 31 16 17 19 14 26 37 31 50 51 15 17 33 16 34 18 35 36 20 21 20 22 23 38 39 24 25 25 28 29 30 40 41 42 43 44 45 46 47 48 49 1.7572 1.7559 1.4714 1.3631 1.4501 1.3936 1.2131 1.2148 1.3631 1.4554 1.2156 1.2039 1.2131 1.4154 1.4746 1.3624 1.4665 1.412 1.0166 1.3929 1.0169 1.0174 1.5764 1.5648 1.1297 1.4845 1.1113 1.3976 1.1141 1.1131 1.4303 1.4857 1.4217 1.4897 1.4535 1.1127 1.1142 1.4805 1.524 1.3636 1.4908 1.4975 1.5239 1.1007 1.1012 1.1012 1.0995 1.1043 1.0988 1.1233 1.0949 1.0945 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 21 25 16 16 17 14 14 26 31 31 50 12 12 12 15 15 17 3 3 3 14 14 16 11 11 15 11 11 11 14 14 35 16 16 20 11 11 20 18 18 19 4 4 4 18 18 38 5 5 19 6 6 20 22 22 25 7 7 23 8 8 12 3 3 9 24 24 24 40 40 41 26 26 26 43 43 44 1 1 1 2 2 27 4 4 10 7 7 7 47 47 48 3 4 7 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 27 31 32 17 19 19 26 37 37 50 51 51 15 17 33 17 33 33 14 16 34 16 34 34 15 18 18 14 35 36 35 36 36 20 21 21 20 22 22 19 23 23 18 38 39 38 39 39 19 24 24 20 25 25 25 28 28 23 24 24 12 29 29 9 30 30 40 41 42 41 42 42 43 44 45 44 45 45 2 27 46 27 46 46 10 13 13 47 48 49 48 49 49 119.2938 117.005 119.5609 114.1218 110.0331 135.7682 120.6166 117.3424 122.011 117.5563 115.9943 112.6765 110.0987 111.412 109.6458 106.4037 109.3035 109.9138 103.0713 107.4539 110.2116 105.0557 114.7395 115.3554 109.5199 108.1222 142.3519 103.3785 110.7169 111.4172 111.6065 113.4451 106.377 106.2093 131.235 122.4888 106.9352 129.2086 123.8498 108.6891 129.4923 121.8186 113.3232 109.4825 101.6213 110.7244 111.9303 109.3757 121.1689 125.1424 113.6863 123.8969 122.3031 113.7994 122.6994 116.1039 121.1963 121.7527 114.1392 124.1077 119.918 125.3889 114.6923 124.747 107.0191 128.2321 110.9355 111.9897 111.3488 107.4457 106.88 108.009 112.5769 109.8943 112.6697 106.7694 107.7683 106.8318 109.0704 108.4592 109.4812 108.764 109.8575 111.1677 123.2633 108.7616 127.912 110.3198 110.498 101.0005 110.8375 111.8976 111.9092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 15 15 31 31 31 21 21 32 32 25 25 25 17 17 19 19 16 16 16 19 19 19 16 16 17 17 26 26 26 37 37 37 14 14 37 37 50 50 51 51 12 12 12 17 17 17 33 33 33 12 12 12 15 15 15 33 33 33 3 3 14 14 34 34 11 11 15 15 16 16 21 21 16 16 16 20 20 20 11 11 22 22 11 11 20 20 18 18 19 19 5 5 19 19 6 6 20 20 22 22 28 28 22 22 22 25 25 25 8 8 8 12 12 12 3 3 3 9 9 9 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 15 15 15 27 27 21 21 21 31 31 25 25 32 32 32 16 16 16 16 17 17 17 17 17 17 19 19 19 19 14 14 14 14 14 14 26 26 26 26 31 31 31 31 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 14 16 34 9 30 18 38 39 10 13 23 24 47 48 49 15 18 15 18 14 35 36 14 35 36 20 22 20 22 15 17 33 15 17 33 8 29 8 29 4 10 4 10 3 16 34 3 16 34 3 16 34 11 35 36 11 35 36 11 35 36 11 18 11 18 11 18 20 21 20 21 19 23 19 23 4 38 39 4 38 39 18 23 18 23 5 24 5 24 6 25 6 25 25 28 25 28 7 24 7 24 7 23 7 23 40 41 42 40 41 42 43 44 45 43 44 45 1 2 46 1 2 46 128.7603 -120.5971 5.8521 0.0006 179.5459 84.7911 -39.3545 -154.951 -12.4188 164.8971 2.6087 -177.6428 -62.7646 60.1509 178.7376 -2.4214 176.8977 -179.7447 -0.4256 -5.5869 114.0577 -127.7678 170.807 -69.5484 48.6261 -0.2603 178.8366 -176.7573 2.3396 123.9176 -118.2749 3.6264 -54.1284 63.6791 -174.4196 1.8303 -178.4744 179.7833 -0.5214 16.9892 -165.8556 154.5715 -28.2734 -139.1258 108.459 -19.2908 100.0128 -12.4025 -140.1523 -18.6283 -131.0435 101.2067 -109.1784 131.7897 11.6363 10.836 -108.196 131.6507 129.0757 10.0437 -110.1097 -100.0098 81.0496 9.2638 -169.6767 136.6393 -42.3012 0.9194 -176.0876 179.8687 2.8617 -1.0885 178.9058 176.2433 -3.7624 -15.0631 108.4036 -129.2719 168.3447 -68.1886 54.1358 0.8386 -179.1562 -178.3188 1.6864 -1.8809 178.651 177.0789 -2.3892 -0.3446 179.9537 179.649 -0.0527 -177.8553 2.3796 1.5882 -178.177 -0.7104 179.5667 178.9966 -0.7263 -179.8563 -0.1145 -0.1028 179.6389 103.6885 -16.3556 -137.4082 -76.0804 163.8754 42.8228 -119.6195 -0.7535 118.2509 60.7045 179.5705 -61.4251 64.9027 -176.5953 -55.5138 -115.573 2.929 124.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 306 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 51 51 51 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= 28441 NPrTT= 144643 LenC2= 22392 LenP2D= 66463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 1.41D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00061 0.00104 0.00146 0.00177 0.00381 0.00663 0.00745 0.00905 0.01054 0.01152 0.01193 0.01283 0.01348 0.01374 0.01424 0.01496 0.01527 0.01576 0.01619 0.01658 0.01844 0.01885 0.02505 0.03015 0.03182 0.03414 0.03652 0.03873 0.04232 0.04459 0.04916 0.05016 0.05150 0.05287 0.05546 0.05672 0.06033 0.06999 0.07078 0.07247 0.07374 0.07405 0.07688 0.07812 0.07870 0.08190 0.08521 0.09418 0.09734 0.10035 0.10743 0.11372 0.12001 0.14196 0.14532 0.15452 0.15857 0.15930 0.15968 0.15988 0.16008 0.16023 0.16042 0.16066 0.16276 0.16303 0.16496 0.16692 0.17033 0.19103 0.22249 0.22608 0.23125 0.23571 0.23769 0.24157 0.24526 0.24648 0.24715 0.24876 0.24943 0.24987 0.25000 0.25024 0.25034 0.25079 0.25178 0.25473 0.25492 0.25679 0.25971 0.26828 0.27346 0.28701 0.29500 0.30531 0.30896 0.31736 0.32163 0.32205 0.32335 0.32421 0.32451 0.32515 0.32677 0.33149 0.33304 0.33368 0.33521 0.33555 0.33586 0.33628 0.33739 0.33821 0.33880 0.34027 0.34230 0.34282 0.34659 0.35755 0.36241 0.36798 0.37422 0.37902 0.38444 0.38763 0.40931 0.42693 0.43602 0.44747 0.44876 0.45763 0.46671 0.47688 0.48464 0.49536 0.50673 0.51228 0.53041 0.69814 0.80465 0.96978 0.98040 0.98480 1.02503 2.03688 RFO step: Lambda=-4.13407197D-08. 1 2 3 0.00120916 0.00000169 0.00000000 0.00000155 0.00000003 0.00000003 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 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 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 3.52948 3.49353 2.88824 2.61179 2.78990 2.69450 2.42410 2.41289 2.61573 2.80274 2.39182 2.35369 2.37239 2.65612 2.79570 2.59242 2.77011 2.64032 1.93135 2.58818 1.93739 1.92018 2.96677 2.95297 2.08436 2.81725 2.07596 2.66095 2.08577 2.07903 2.72396 2.83408 2.67751 2.77296 2.75758 2.09045 2.08999 2.79916 2.87082 2.63694 2.85052 2.87726 2.89448 2.08929 2.08102 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2.39174 2.35374 2.37242 2.65614 2.79576 2.59241 2.77003 2.64040 1.93135 2.58815 1.93740 1.92019 2.96676 2.95298 2.08438 2.81720 2.07595 2.66092 2.08577 2.07902 2.72400 2.83410 2.67749 2.77302 2.75756 2.09046 2.08995 2.79910 2.87081 2.63697 2.85051 2.87731 2.89447 2.08935 2.08101 2.08912 2.08540 2.08552 2.08504 2.06930 2.08074 2.08063 2.08006 2.05649 2.01460 2.17102 1.98270 1.91810 2.38208 2.11766 2.07759 2.08792 2.10677 2.06055 2.11576 1.93531 1.95979 1.84886 1.82874 1.93115 1.96210 1.86186 1.89480 1.87578 1.80829 1.98651 2.02874 1.90069 1.89744 2.48383 1.77831 1.91753 1.94308 1.95274 1.97770 1.89277 1.84019 2.22710 2.21590 1.86946 2.24167 2.17182 1.89958 2.27623 2.10737 1.86476 1.91659 1.91538 1.96292 1.94389 1.86067 2.12230 2.14723 2.01366 2.13666 2.13748 2.00904 2.11255 2.06142 2.10922 2.12702 2.00437 2.15178 2.12269 2.14430 2.01620 2.20375 1.88071 2.19864 1.93726 1.91650 1.93775 1.90736 1.85475 1.90908 1.98524 1.90256 1.90229 1.89995 1.90128 1.86906 1.94410 1.88939 1.86231 1.92916 1.88294 1.95551 2.15520 1.90052 2.22744 1.93847 1.93867 1.80163 1.90453 1.93946 1.93994 2.16804 -2.17642 0.03122 0.02147 -3.10693 2.69310 0.55961 -1.48030 -0.00139 -3.13506 -0.00750 3.13658 -1.05558 1.06753 -3.13528 -0.02138 -3.12208 3.09823 -0.00247 -0.26858 1.80410 -2.38202 2.90303 -1.30747 0.78959 0.00293 3.12169 3.11527 -0.04915 2.01981 -2.22417 -0.07620 -1.12679 0.91241 3.06038 -0.00151 3.13915 -3.13807 0.00260 0.00442 -3.12883 -3.12139 0.02855 -2.62235 1.66269 -0.55671 1.54263 -0.45552 -2.67492 -0.57611 -2.57425 1.48953 -1.66820 2.56753 0.42101 0.43383 -1.61363 2.52304 2.53208 0.48462 -1.66189 -1.67261 1.40561 0.30182 -2.90315 2.49447 -0.71050 0.00095 -3.14141 -3.07734 0.06349 0.00083 -3.13639 -3.14001 0.00596 -0.06966 2.03448 -2.16119 3.07101 -1.10803 0.97948 -0.00231 3.13540 -3.12223 0.01549 0.00702 -3.13372 3.12216 -0.01858 -0.00863 3.13543 3.13778 -0.00134 -3.13286 0.01016 0.00787 -3.13230 -0.00363 3.13526 3.13548 -0.00881 -3.13883 0.00528 0.00129 -3.13777 2.09907 -0.01181 -2.12516 -1.04110 3.13121 1.01785 3.11934 -1.04027 0.99425 -0.02131 2.10226 -2.14641 1.76357 -2.38597 -0.28528 -1.36488 0.76877 2.86946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000011 0.006548 0.001209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.185240e-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 1 2 3 3 4 4 5 6 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 23 24 24 26 27 28 28 28 29 29 29 30 32 32 32 30 30 15 27 21 31 22 23 25 32 26 27 31 16 17 19 14 26 37 31 50 51 15 17 33 16 34 18 35 36 20 21 20 22 23 38 39 24 25 25 28 29 30 40 41 42 43 44 45 46 47 48 49 1.8677 1.8487 1.5284 1.3821 1.4764 1.4259 1.2828 1.2768 1.3842 1.4831 1.2657 1.2455 1.2554 1.4056 1.4794 1.3718 1.4659 1.3972 1.022 1.3696 1.0252 1.0161 1.5699 1.5626 1.103 1.4908 1.0985 1.4081 1.1037 1.1002 1.4415 1.4997 1.4169 1.4674 1.4592 1.1062 1.106 1.4813 1.5192 1.3954 1.5084 1.5226 1.5317 1.1056 1.1012 1.1055 1.1035 1.1036 1.1034 1.095 1.1011 1.101 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 21 25 16 16 17 14 14 26 31 31 50 12 12 12 15 15 17 3 3 3 14 14 16 11 11 15 11 11 11 14 14 35 16 16 20 11 11 20 18 18 19 4 4 4 18 18 38 5 5 19 6 6 20 22 22 25 7 7 23 8 8 12 3 3 9 24 24 24 40 40 41 26 26 26 43 43 44 1 1 1 2 2 27 4 4 10 7 7 7 47 47 48 3 4 7 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 32 32 32 27 31 32 17 19 19 26 37 37 50 51 51 15 17 33 17 33 33 14 16 34 16 34 34 15 18 18 14 35 36 35 36 36 20 21 21 20 22 22 19 23 23 18 38 39 38 39 39 19 24 24 20 25 25 25 28 28 23 24 24 12 29 29 9 30 30 40 41 42 41 42 42 43 44 45 44 45 45 2 27 46 27 46 46 10 13 13 47 48 49 48 49 49 117.8293 115.4375 124.3842 113.6036 109.9005 136.4792 121.3302 119.0356 119.6338 120.7037 118.0618 121.2283 110.8887 112.2802 105.9332 104.782 110.6409 112.4252 106.6772 108.5679 107.4755 103.6075 113.8195 116.2326 108.9002 108.7137 142.3164 101.8912 109.8686 111.3304 111.8859 113.3108 108.4457 105.4364 127.6009 126.9628 107.1109 128.4405 124.4353 108.8383 130.4173 120.7441 106.8461 109.8133 109.7378 112.475 111.3714 106.607 121.6006 123.0249 115.3745 122.4216 122.4688 115.1094 121.0404 118.1086 120.8509 121.867 114.8448 123.288 121.6209 122.8528 115.5263 126.2668 107.7535 125.975 110.9975 109.8061 111.0237 109.2991 106.2722 109.3654 113.7521 109.0101 108.9865 108.8624 108.9346 107.0848 111.3884 108.2501 106.6993 110.5364 107.89 112.0411 123.4875 108.8873 127.6233 111.0642 111.0769 103.2253 109.1235 111.1235 111.1502 -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 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 27 27 27 15 15 31 31 31 21 21 32 32 25 25 25 17 17 19 19 16 16 16 19 19 19 16 16 17 17 26 26 26 37 37 37 14 14 37 37 50 50 51 51 12 12 12 17 17 17 33 33 33 12 12 12 15 15 15 33 33 33 3 3 14 14 34 34 11 11 15 15 16 16 21 21 16 16 16 20 20 20 11 11 22 22 11 11 20 20 18 18 19 19 5 5 19 19 6 6 20 20 22 22 28 28 22 22 22 25 25 25 8 8 8 12 12 12 3 3 3 9 9 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 15 15 15 27 27 21 21 21 31 31 25 25 32 32 32 16 16 16 16 17 17 17 17 17 17 19 19 19 19 14 14 14 14 14 14 26 26 26 26 31 31 31 31 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 14 16 34 9 30 18 38 39 10 13 23 24 47 48 49 15 18 15 18 14 35 36 14 35 36 20 22 20 22 15 17 33 15 17 33 8 29 8 29 4 10 4 10 3 16 34 3 16 34 3 16 34 11 35 36 11 35 36 11 35 36 11 18 11 18 11 18 20 21 20 21 19 23 19 23 4 38 39 4 38 39 18 23 18 23 5 24 5 24 6 25 6 25 25 28 25 28 7 24 7 24 7 23 7 23 40 41 42 40 41 42 43 44 45 43 44 45 1 2 46 1 2 124.2277 -124.6893 1.7952 1.2279 -178.0174 154.2164 31.9643 -84.909 -0.1027 -179.6426 -0.4675 179.6952 -60.469 61.1773 -179.6271 -1.231 -178.8983 177.5316 -0.1357 -15.3758 103.3841 -136.4644 166.314 -74.9261 45.2254 0.1668 178.8753 178.52 -2.7714 115.6451 -127.5155 -4.4433 -64.5963 52.2431 175.3153 -0.0769 179.861 -179.8341 0.1038 0.254 -179.2615 -178.8438 1.6407 -150.2395 95.2709 -31.8851 88.4012 -26.0884 -153.2444 -32.9979 -147.4875 85.3565 -95.5965 147.0885 24.106 24.843 -92.472 144.5455 145.0615 27.7465 -95.236 -95.8389 80.5455 17.2895 -166.3261 142.9168 -40.6987 0.0468 -180.0047 -176.3417 3.6069 0.0542 -179.7131 -179.8947 0.338 -3.9368 116.6293 -123.7652 176.0011 -63.4328 56.1727 -0.1363 179.6576 -178.9098 0.884 0.402 -179.549 178.9054 -1.0456 -0.4905 179.6505 179.7657 -0.0933 -179.5128 0.5644 0.4374 -179.4854 -0.1651 179.6582 179.6938 -0.4828 -179.8692 0.2961 0.0515 -179.7831 120.4932 -0.4705 -121.5342 -59.4298 179.6065 58.5428 178.7548 -59.5636 56.9975 -1.1823 120.4993 -122.9396 101.065 -136.6865 -16.3175 -78.1831 44.0654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 469.12459999999976 AuxInfo=1/0/N:28,29,32,17,21,24,26,18,14,20,16,19,22,23,25,15,30,27,31,1,2,13,12,11,8,5,6,9,10,7,4,3/E:(20,21)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,25.1,26.1,27.1,28.1,29.1/rA:51ClClOOO1O1OO1O1O1NNNCCC3CC3C3C3CC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12;s3s14;s11s15;s11s14;s16;s11;s18s19;s4s18;s5s19;s6s20;s22;s7s23s24;s8s12;s3s9;s24;s26;s1s2s27;s4s10s13;s7;s14;s15;s17;s17;s12;s21;s21;s28;s28;s28;s29;s29;s29;s30;s32;s32;s32;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1594503 0.0756866 0.0653589 -18.79963 -18.77661 -18.76406 -18.75721 -18.74741 -14.08793 -14.03488 -14.02032 -10.06570 -10.05320 -10.03519 -10.01466 -10.01408 -10.00081 -9.99875 -9.98465 -9.97573 -9.97061 -9.96801 -9.96256 -9.95976 -9.94942 -9.94034 -9.92593 -9.92304 -9.90945 -9.88600 -9.20754 -9.20542 -7.03390 -7.03157 -7.01884 -7.01865 -7.01701 -7.01640 -1.06847 -1.03443 -1.01672 -0.99386 -0.99286 -0.99035 -0.98704 -0.95384 -0.95016 -0.87680 -0.86248 -0.84094 -0.79650 -0.78153 -0.76494 -0.75973 -0.70706 -0.70484 -0.68509 -0.67411 -0.66547 -0.64202 -0.63270 -0.60527 -0.59248 -0.57162 -0.56042 -0.55363 -0.54298 -0.52823 -0.51724 -0.51139 -0.50316 -0.49107 -0.48489 -0.47135 -0.46926 -0.46437 -0.45432 -0.45125 -0.44791 -0.44241 -0.43821 -0.42783 -0.42591 -0.42403 -0.41738 -0.41552 -0.40519 -0.40399 -0.39665 -0.39381 -0.38990 -0.38590 -0.38340 -0.38117 -0.37929 -0.37064 -0.36701 -0.36581 -0.35725 -0.35071 -0.34753 -0.34587 -0.33723 -0.33398 -0.33215 -0.31868 -0.31675 -0.31330 -0.30990 -0.30114 -0.29520 -0.28560 -0.27762 -0.26695 -0.26482 -0.24871 -0.24258 -0.23675 -0.23164 -0.22786 -0.22468 -0.22176 -0.22025 -0.20636 -0.13619 -0.08720 -0.05774 -0.02956 -0.02344 -0.02229 -0.01320 0.00133 0.00634 0.03609 0.03710 0.04346 0.05541 0.06370 0.07553 0.07742 0.08461 0.08756 0.09552 0.09650 0.10154 0.10359 0.10438 0.11088 0.11425 0.12473 0.12979 0.13165 0.14022 0.14339 0.14899 0.15393 0.15729 0.16232 0.16605 0.16678 0.17484 0.17572 0.17844 0.18165 0.18508 0.19230 0.19803 0.20616 0.20845 0.21190 0.21710 0.22006 0.22330 0.23035 0.23278 0.23817 0.24424 0.24665 0.24931 0.25348 0.25698 0.25772 0.26082 0.26518 0.26976 0.27421 0.27616 0.28309 0.28728 0.29006 0.29402 0.30136 0.30744 0.31198 0.31357 0.32124 0.32577 0.32788 0.34006 0.34183 0.35069 0.35322 0.35944 0.36654 0.36851 0.37513 0.38527 0.38869 0.39228 0.39573 0.40116 0.41214 0.41694 0.42261 0.42509 0.42940 0.43690 0.44427 0.45365 0.46321 0.47219 0.47943 0.48588 0.49870 0.50426 0.50528 0.51835 0.51948 0.52392 0.52897 0.53990 0.54449 0.55049 0.55687 0.56109 0.56834 0.57226 0.57650 0.58138 0.58580 0.59308 0.60110 0.60933 0.61167 0.62238 0.63542 0.65520 0.66630 0.66943 0.68475 0.69341 0.69903 0.70311 0.71394 0.71931 0.73248 0.74022 0.75044 0.75499 0.76741 0.77258 0.79002 0.79585 0.79992 0.80897 0.81706 0.82669 0.83355 0.83427 0.83881 0.84797 0.85755 0.86457 0.86719 0.87757 0.88199 0.88476 0.89655 0.90329 0.91186 0.91638 0.92916 0.94211 0.94914 0.96056 0.96595 0.98505 0.99914 1.00850 1.02455 1.03281 1.04628 1.05387 1.05545 1.06346 1.07119 1.07223 1.08057 1.08452 1.09233 1.10331 1.11226 1.11816 1.13038 1.13483 1.13788 1.14566 1.15187 1.17049 1.17800 1.18842 1.20396 1.21551 1.24591 1.26519 1.30237 1.30969 1.35557 1.36526 1.38113 1.46070 1.47231 1.49605 1.53839 1.64408 1.67998 1.68875 1.70545 1.71055 1.75254 1.80851 1.82366 5.85538 5.86942 5.87776 5.88173 5.89067 5.89784 8.61225 8.71958 22.30064 22.35197 22.39381 22.39661 22.48072 22.52309 22.52594 22.52865 22.56718 22.58262 22.59368 22.60849 22.61259 22.64266 22.65150 22.67421 22.70664 22.76814 22.82476 31.46062 31.47194 31.50870 41.49471 41.51869 41.52636 41.53288 41.53523 41.53858 41.55470 41.58171 217.49309 217.60947 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 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 1 2.1839 0.8918 1.2153 2.6537 -201.7558 -205.8386 -193.7564 1.7528 -10.8417 -14.8239 -1.3055 -5.3884 6.6939 1.7528 -10.8417 -14.8239 328.8730 -3.0345 187.4902 26.9486 61.5198 124.0579 26.2783 -47.8907 90.3839 8.5558 -13273.0280 -5683.4196 -2969.9917 707.1813 -518.8256 653.5046 128.0712 -343.4752 178.2524 -3267.6112 -2667.6858 -1350.9604 67.6924 -176.1950 342.3985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.12459999999976 AuxInfo=1/0/N:28,29,32,17,21,24,26,18,14,20,16,19,22,23,25,15,30,27,31,1,2,13,12,11,8,5,6,9,10,7,4,3/E:(20,21)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,25.1,26.1,27.1,28.1,29.1/rA:51ClClOOO1O1OO1O1O1NNNCCC3CC3C3C3CC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12;s3s14;s11s15;s11s14;s16;s11;s18s19;s4s18;s5s19;s6s20;s22;s7s23s24;s8s12;s3s9;s24;s26;s1s2s27;s4s10s13;s7;s14;s15;s17;s17;s12;s21;s21;s28;s28;s28;s29;s29;s29;s30;s32;s32;s32;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1423614 0.0733902 0.0624398 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= 344 344 344 345 345 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 28441 NPrTT= 144643 LenC2= 22032 LenP2D= 65072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 1.44D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 345 346 346 346 346 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2418.93835992752 -2418.05149928311 0.886860644412 -2419.19544726846 -1.143947985352 -2419.38819801591 -0.192750747447 -2419.51542528806 -0.127227272151 -2419.55331799557 -0.037892707503 -2419.56038355020 -0.007065554632 -2419.56403647710 -0.003652926906 -2419.56439998068 -0.000363503579 -2419.56443388008 -0.000033899401 -2419.56453895922 -0.000105079139 -2419.56454373374 -0.000004774512 -2419.56452743933 0.000016294408 -2419.56455404268 -0.000026603355 -2419.56455493598 -0.000000893298 -2419.56455504852 -0.000000112535 -2419.56455505350 -0.000000004979 -2419.56455505368 -0.000000000186 -2419.56455505364 0.000000000046 -2419.56455505372 -0.000000000085 -2419.56455505 20 2.412201712970e+03 -1.322183431819e+04 4.626654052506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 442768 IEndB= 442768 NGot= 939524096 MDV= 939238219 LenX= 939238219 LenY= 939097902 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. 8.59219486e-01 3.50879551e-01 4.78154002e-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 17 17 8 8 8 8 8 8 8 8 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 -0.019841341 -0.043034880 -0.022068606 -0.021435706 0.043493852 -0.003457029 0.003431999 0.001515636 -0.017749767 -0.010350921 0.010291270 -0.012637612 -0.020483856 -0.088192321 -0.015167696 0.016693380 0.082207744 0.017421371 0.004992811 0.000315004 -0.001368086 -0.045701163 -0.014666263 -0.053444485 -0.025408656 0.029271796 0.047775901 0.009995068 -0.042424994 0.049605445 -0.008948295 0.002959791 0.002763523 -0.007955588 -0.002836317 -0.006567392 0.002173208 -0.006939145 0.002452858 -0.002163656 -0.002729058 0.005504695 0.001718705 -0.008426941 0.003032568 0.005902791 -0.011202244 0.004575114 0.003210274 -0.007924412 -0.009623735 0.004187463 -0.000565964 0.000389963 0.013577986 0.006427154 -0.001183514 -0.002570151 -0.013210902 -0.002973429 0.007897711 0.013917272 -0.003461136 0.006936294 0.089919014 0.016969580 -0.018728565 -0.077856019 -0.015391468 -0.011796300 -0.023718516 -0.003328898 -0.008766735 0.005456661 0.001838268 0.049109041 0.018967715 0.037712098 0.021240051 -0.024965539 -0.039830836 0.009606317 -0.008822310 0.001411924 -0.011819730 -0.008166009 0.014758542 0.037950909 0.010078901 0.003024486 -0.023083149 0.049605622 -0.033461661 0.017369174 0.001188458 -0.002204516 0.008512579 0.001496954 0.017002641 0.001195621 -0.005606834 -0.005517367 0.001617263 0.003572025 0.004940476 -0.002414926 0.006938087 -0.001728448 0.000754770 -0.000553076 0.005852403 0.000369310 -0.000422990 -0.004148936 0.002687022 -0.007841251 0.006797513 0.002547419 0.000628487 -0.003652756 -0.003776051 0.000690639 -0.000502123 0.002173959 0.001595441 -0.000031537 0.001981163 0.004228010 0.001071855 0.001539762 0.001151734 -0.002631771 0.004972804 -0.001340064 0.000234450 -0.011577614 -0.003404585 0.009834162 0.001668286 0.005203157 -0.000073580 0.001580940 0.004547236 0.002819337 0.004437084 0.006406941 0.001319454 0.004350139 0.002981785 -0.003408054 0.000441098 -0.000205751 0.006505812 0.089919014 0.020910940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2419.62028644113 -2419.62030483158 -0.000018390448 -2419.62030460320 0.000000228380 -2419.62030487787 -0.000000274679 -2419.62030490850 -0.000000030621 -2419.62030494133 -0.000000032837 -2419.62030494387 -0.000000002537 -2419.62030494413 -0.000000000257 -2419.62030494411 0.000000000023 -2419.62030494 9 2.410374503288e+03 -1.302735145094e+04 4.530346968796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 442768 IEndB= 442768 NGot= 939524096 MDV= 939238219 LenX= 939238219 LenY= 939097902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 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 0.74385 1.22401 0.97428 1.01142 1.09242 0.90916 1.79744 1.79002 1.80073 0.22741 0.22811 0.22725 0.86038 0.76451 0.90023 0.80388 0.62906 0.89367 0.74384 1.22402 0.97420 1.01138 1.09105 0.90615 1.79515 1.78946 1.80374 0.22767 0.22824 0.22687 0.83019 0.75625 0.94026 0.76810 0.62276 0.94892 1.13235 0.85927 0.94931 0.88685 1.15237 1.14360 1.14831 0.33583 0.28688 0.33101 1.13230 0.85940 0.94294 0.88403 1.03198 1.26469 1.15508 0.22467 0.45165 0.33354 1.13243 0.85923 0.97151 0.84600 1.32113 1.10260 0.98455 0.39836 0.20901 0.34621 1.13242 0.85921 0.96945 0.85770 1.33647 1.09191 0.98390 0.38757 0.21331 0.34934 1.13228 0.85937 0.94546 0.88925 1.06716 1.11249 1.27005 0.24351 0.25963 0.45022 1.13243 0.85927 0.97138 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9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 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 0.74387 1.22397 0.97470 1.01147 1.09493 0.91831 1.78611 1.79793 1.80246 0.22887 0.22773 0.22746 0.70907 0.86166 0.91823 0.61554 0.84543 0.95475 0.74386 1.22398 0.97459 1.01157 1.09418 0.91662 1.80266 1.78060 1.80342 0.22724 0.22934 0.22726 0.92314 0.63866 0.93190 0.94208 0.50090 0.96476 1.13246 0.85919 0.95636 0.90231 1.13210 1.13061 1.13874 0.32767 0.31514 0.35540 1.13236 0.85937 0.94447 0.89965 1.04766 1.17495 1.20342 0.28036 0.38497 0.39720 1.13255 0.85913 0.97559 0.87577 1.32063 1.05298 0.98125 0.42254 0.24501 0.35530 1.13255 0.85912 0.97507 0.88316 1.33741 1.04807 0.97309 0.40840 0.24047 0.35195 1.13230 0.85940 0.94366 0.89588 1.05172 1.12158 1.25984 0.24483 0.28731 0.45056 1.13253 0.85920 0.97390 0.86038 1.11270 1.09173 1.17278 0.31363 0.39851 0.34579 1.13249 0.85920 0.97138 0.86348 1.12511 1.12955 1.13588 0.38519 0.37384 0.25895 1.13252 0.85920 0.97431 0.84884 1.17419 1.11586 1.09317 0.35181 0.37528 0.35708 1.15924 0.83086 0.83386 0.71699 0.99768 1.00151 1.07611 0.10063 0.15013 0.36311 1.15918 0.83113 0.82633 0.70516 0.99917 1.13488 0.97512 0.15306 0.41868 0.17742 1.15906 0.83135 0.82202 0.72816 0.95364 1.09422 1.11075 0.17330 0.37481 0.39490 1.17433 0.81404 0.72891 0.62525 0.95397 0.83862 0.80807 0.17630 0.01971 0.05171 1.17447 0.81380 0.74200 0.67694 0.89793 0.87953 0.76865 0.09787 0.05242 0.12152 1.17430 0.81384 0.75127 0.38334 0.90294 0.82277 0.86585 -0.15978 -0.05150 0.18752 1.17431 0.81415 0.73646 0.65838 0.79649 0.87850 0.96482 0.05462 0.12522 0.21035 1.17432 0.81374 0.74750 0.45995 0.89588 0.90310 0.80261 -0.02597 -0.03614 0.15654 1.17424 0.81376 0.75332 0.34905 0.82555 0.93593 0.85678 0.06289 -0.02664 0.16815 1.17422 0.81374 0.74023 0.49719 0.90680 0.89258 0.85404 -0.08742 -0.13902 0.20399 1.17434 0.81409 0.74285 0.65405 0.71133 0.90726 0.99357 0.02919 0.13365 0.20111 1.17452 0.81373 0.78172 0.34850 0.92925 0.84673 0.73268 0.16414 0.10631 0.18412 1.17455 0.81360 0.78308 0.39552 0.93025 0.84485 0.71972 0.24348 0.08565 0.18443 1.17436 0.81386 0.74886 0.45823 0.89863 0.89034 0.79841 -0.14088 -0.14358 0.20591 1.17448 0.81371 0.76835 0.42549 0.76191 0.93286 0.81776 0.04117 -0.00486 0.18200 1.17460 0.81420 0.79844 0.22334 0.81911 0.74953 0.89686 0.06326 0.14010 0.05015 1.17461 0.81408 0.81093 0.16854 0.76700 0.77482 0.90446 0.07237 0.08857 -0.07989 1.17416 0.81431 0.72166 0.72954 0.90380 0.91427 0.92378 0.18452 0.20982 0.21974 1.17418 0.81433 0.72586 0.71840 0.93862 0.93467 0.86787 0.22113 0.23235 0.14913 1.17457 0.81387 0.71939 0.99550 0.82478 0.75412 0.93429 0.18908 0.12656 0.19422 1.17457 0.81438 0.80290 0.13602 0.86935 0.79082 0.79253 0.05992 0.13853 0.13195 1.17439 0.81425 0.75440 0.68377 0.91327 0.74127 0.96555 0.16502 0.08244 0.19716 0.50203 0.18377 0.50472 0.17557 0.50921 0.21805 0.50684 0.21475 0.49379 0.19207 0.50251 0.22704 0.50879 0.23787 0.50504 0.25619 0.50539 0.23043 0.50515 0.25706 0.51034 0.27597 0.50278 0.23637 0.50292 0.23677 0.50283 0.14794 0.51023 0.24344 0.51012 0.24250 0.51352 0.25690 0.47106 0.13136 0.48907 0.17571 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 Cl Cl O O O O O O O O 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 0.057499 0.063235 -0.249986 -0.324424 -0.220754 -0.209297 -0.247092 -0.261129 -0.235069 -0.282256 -0.230119 -0.380112 -0.642205 -0.190915 -0.225120 0.309455 -0.413312 0.108456 0.086968 0.143655 -0.361449 -0.081691 -0.175127 0.295872 0.087121 0.270409 0.504503 -0.795597 -0.776544 -0.726377 0.289038 -0.491516 0.314199 0.319703 0.272745 0.278406 0.314144 0.270450 0.253337 0.238778 0.264177 0.237785 0.213688 0.260857 0.260306 0.349222 0.246332 0.247378 0.229577 0.397579 0.335217 0.00000 1.04122942e+00 -7.65758861e-01 4.66967401e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6465 -1.9464 1.1869 3.4930 -202.6679 -217.2037 -191.3869 -0.7261 -10.1483 -16.4682 1.0850 -13.4509 12.3659 -0.7261 -10.1483 -16.4682 420.3534 -102.4440 210.9528 10.6866 60.2068 116.8030 13.5398 -75.5893 82.8158 -27.7521 -13137.9861 -6593.3895 -3254.8325 843.6298 -637.8980 717.2862 28.3922 -578.9708 170.1254 -3390.4801 -2728.4843 -1629.4621 167.7081 -340.2030 352.2590 0 -2419.6203049 6.932E-9 1.517E-5 0.8066366,-10.0003988,9.1937622,-0.5398098,-7.5450109,-12.2437209 C01 [X(C19H19Cl2N3O8)] 1.0412294 -0.7657589 0.4669674 @ 0.000020947 0.000006268 0.000002391 -0.000001958 0.000019940 -0.000006110 -0.000007631 0.000017619 0.000017814 -0.000009526 -0.000017305 0.000008487 -0.000000645 0.000002204 0.000005458 -0.000000358 0.000010504 0.000000999 -0.000009659 0.000017280 0.000001615 0.000044285 0.000002922 0.000025153 -0.000011614 0.000003080 0.000008768 0.000013021 0.000003996 -0.000003905 0.000016182 -0.000016630 0.000047213 0.000014404 0.000032963 -0.000013349 0.000020969 0.000005902 -0.000005425 0.000007492 -0.000028733 0.000016688 -0.000003118 0.000029975 -0.000032126 -0.000003173 -0.000015134 0.000017391 -0.000015726 0.000004234 -0.000008153 -0.000002669 -0.000002416 -0.000006225 -0.000001674 0.000028172 -0.000025415 -0.000000446 0.000001567 -0.000023980 0.000008028 0.000033412 -0.000001783 0.000021676 -0.000004307 -0.000000313 -0.000005702 -0.000009894 0.000000583 -0.000011665 -0.000013522 -0.000006064 0.000013834 0.000006326 0.000024158 -0.000064545 -0.000009668 -0.000025667 0.000028507 -0.000029520 -0.000034552 -0.000002929 -0.000000823 0.000021322 -0.000009146 -0.000028436 0.000002346 -0.000028990 -0.000055495 -0.000000945 -0.000024332 0.000000660 -0.000003401 -0.000000397 -0.000011332 -0.000008939 0.000000410 -0.000003439 -0.000001310 -0.000003606 -0.000012459 0.000002837 0.000004332 -0.000000162 0.000000731 0.000005102 -0.000001357 0.000000889 0.000004370 -0.000013065 0.000000123 -0.000006064 -0.000007212 0.000002256 -0.000010511 -0.000001142 -0.000003291 -0.000000445 -0.000003086 -0.000006807 0.000003966 0.000002302 0.000004518 0.000008171 0.000015171 -0.000001907 0.000008309 0.000009578 0.000002978 0.000006028 0.000007890 0.000002810 0.000008349 0.000005965 0.000009447 0.000000740 0.000000184 -0.000003146 -0.000000111 0.000006170 0.000001559 -0.000002024 0.000006695 0.000000193 -0.000000624 0.000007120 0.000000231 -0.000014649 0.000000020 -0.000002844 -0.000005184 -0.000002981 -0.000003302 469.12459999999976 AuxInfo=1/0/N:28,29,32,17,21,24,26,18,14,20,16,19,22,23,25,15,30,27,31,1,2,13,12,11,8,5,6,9,10,7,4,3/E:(20,21)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,25.1,26.1,27.1,28.1,29.1/rA:51ClClOOO1O1OO1O1O1NNNCCC3CC3C3C3CC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12;s3s14;s11s15;s11s14;s16;s11;s18s19;s4s18;s5s19;s6s20;s22;s7s23s24;s8s12;s3s9;s24;s26;s1s2s27;s4s10s13;s7;s14;s15;s17;s17;s12;s21;s21;s28;s28;s28;s29;s29;s29;s30;s32;s32;s32;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000213314 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H19Cl2N3O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 469.12459999999976 0 1 AuxInfo=1/0/N:28,29,32,17,21,24,26,18,14,20,16,19,22,23,25,15,30,27,31,1,2,13,12,11,8,5,6,9,10,7,4,3/E:(20,21)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,25.1,26.1,27.1,28.1,29.1/rA:51ClClOOO1O1OO1O1O1NNNCCC3CC3C3C3CC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12;s3s14;s11s15;s11s14;s16;s11;s18s19;s4s18;s5s19;s6s20;s22;s7s23s24;s8s12;s3s9;s24;s26;s1s2s27;s4s10s13;s7;s14;s15;s17;s17;s12;s21;s21;s28;s28;s28;s29;s29;s29;s30;s32;s32;s32;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20434.inp" -scrdir="/scratch/" chk=000213314-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 000213314 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 35 35 16 16 16 16 16 16 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000048 0.133698 0.024227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.084119e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3667.0096484401 374 868 374 126 126 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 51 51 51 1.00e+00 60 F C19H19Cl2N3O8 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 0 469.12459999999976 AuxInfo=1/0/N:28,29,32,17,21,24,26,18,14,20,16,19,22,23,25,15,30,27,31,1,2,13,12,11,8,5,6,9,10,7,4,3/E:(20,21)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,25.1,26.1,27.1,28.1,29.1/rA:51ClClOOO1O1OO1O1O1NNNCCC3CC3C3C3CC3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s12;s3s14;s11s15;s11s14;s16;s11;s18s19;s4s18;s5s19;s6s20;s22;s7s23s24;s8s12;s3s9;s24;s26;s1s2s27;s4s10s13;s7;s14;s15;s17;s17;s12;s21;s21;s28;s28;s28;s29;s29;s29;s30;s32;s32;s32;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1423614 0.0733902 0.0624398 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= 28441 NPrTT= 144643 LenC2= 22032 LenP2D= 65072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 374 RedAO= T EigKep= 1.44D-04 NBF= 374 NBsUse= 374 1.00D-06 EigRej= -1.00D+00 NBFU= 374 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= 340 342 342 342 343 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2418.97635858422 -2416.97931802330 1.997040560914 -2416.97441464100 0.004903382302 -2416.31531955013 0.659095090870 -2419.31803832663 -3.002718776504 -2419.41627214952 -0.098233822887 -2419.56670244897 -0.150430299454 -2419.61198142844 -0.045278979465 -2419.61789599883 -0.005914570388 -2419.61979533688 -0.001899338056 -2419.62002542375 -0.000230086868 -2419.62004587652 -0.000020452769 -2419.62005669108 -0.000010814562 -2419.62016773242 -0.000111041338 -2419.62015024806 0.000017484364 -2419.62017204081 -0.000021792756 -2419.62017393736 -0.000001896550 -2419.62018352389 -0.000009586524 -2419.62018387648 -0.000000352595 -2419.62018389041 -0.000000013930 -2419.62018389138 -0.000000000971 -2419.62018389163 -0.000000000247 -2419.62018389158 0.000000000051 -2419.62018389 23 2.410375047142e+03 -1.302735276336e+04 4.530347883886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 443380 IEndB= 443380 NGot= 939524096 MDV= 939237607 LenX= 939237607 LenY= 939097290 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523208 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= 650000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 3.12D-14 1.00D-09 XBig12= 1.20D+03 1.40D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 3.12D-14 1.00D-09 XBig12= 1.09D+03 4.95D+00. 153 vectors produced by pass 2 Test12= 3.12D-14 1.00D-09 XBig12= 2.35D+00 1.37D-01. 153 vectors produced by pass 3 Test12= 3.12D-14 1.00D-09 XBig12= 1.89D-03 4.08D-03. 131 vectors produced by pass 4 Test12= 3.12D-14 1.00D-09 XBig12= 5.21D-07 5.23D-05. 24 vectors produced by pass 5 Test12= 3.12D-14 1.00D-09 XBig12= 6.50D-11 6.53D-07. 3 vectors produced by pass 6 Test12= 3.12D-14 1.00D-09 XBig12= 1.70D-14 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.30D-14 Solved reduced A of dimension 770 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.389 24.822 308.570 16.496 -34.647 203.830 649.305 103.522 758.366 7.034 -183.799 377.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12782.200S 2017-11-17T11:59:09.000+01:00 -100.72942 -100.72907 -18.84874 -18.82146 -18.80432 -18.80307 -18.78002 -18.76750 -18.75066 -18.74611 -14.09609 -14.05352 -14.01954 -10.07843 -10.04860 -10.04592 -10.02335 -10.01978 -10.00696 -10.00673 -9.99923 -9.98465 -9.97650 -9.97180 -9.97178 -9.97012 -9.95930 -9.95270 -9.93938 -9.93786 -9.91913 -9.89351 -9.20799 -9.20750 -7.03459 -7.03415 -7.02002 -7.01951 -7.01913 -7.01873 -1.05045 -1.00624 -0.99795 -0.97925 -0.96849 -0.96666 -0.96409 -0.94964 -0.92768 -0.87422 -0.84228 -0.83562 -0.80494 -0.76986 -0.76780 -0.76329 -0.71322 -0.70565 -0.68831 -0.67791 -0.66871 -0.64808 -0.64114 -0.60927 -0.59975 -0.57562 -0.56319 -0.55751 -0.54929 -0.53343 -0.52029 -0.51043 -0.50183 -0.49699 -0.48808 -0.47551 -0.46498 -0.46213 -0.45588 -0.45190 -0.44888 -0.44024 -0.43238 -0.42998 -0.42869 -0.42133 -0.41664 -0.40871 -0.40477 -0.39970 -0.39847 -0.39555 -0.38593 -0.38378 -0.38134 -0.37981 -0.37475 -0.37292 -0.36911 -0.36715 -0.36161 -0.35516 -0.35301 -0.34862 -0.33677 -0.33461 -0.33147 -0.31758 -0.31571 -0.30799 -0.30627 -0.30299 -0.29145 -0.28779 -0.28281 -0.27255 -0.26002 -0.24925 -0.24179 -0.23847 -0.23259 -0.22876 -0.22839 -0.22377 -0.22264 -0.21348 -0.15096 -0.11381 -0.08451 -0.06409 -0.04253 -0.03360 -0.01347 -0.00564 -0.00447 0.01897 0.03150 0.03392 0.04815 0.05650 0.06485 0.07265 0.07855 0.08500 0.08750 0.09314 0.09567 0.09693 0.10188 0.10396 0.11579 0.12088 0.12636 0.13106 0.13532 0.14015 0.14128 0.14495 0.14880 0.15531 0.15596 0.16057 0.16171 0.16671 0.17184 0.17432 0.17947 0.18365 0.18756 0.19446 0.19771 0.20646 0.21130 0.21297 0.21489 0.22016 0.22718 0.22837 0.23696 0.23867 0.24056 0.24137 0.24814 0.25137 0.25412 0.25858 0.26168 0.26407 0.27246 0.27353 0.28484 0.28949 0.29270 0.29585 0.29867 0.30044 0.30610 0.30645 0.31384 0.31777 0.32413 0.33044 0.33483 0.34360 0.34678 0.35678 0.36198 0.36861 0.37450 0.37708 0.37867 0.38249 0.38723 0.39153 0.39768 0.40476 0.41170 0.41659 0.42266 0.43117 0.43464 0.44664 0.45528 0.46349 0.46707 0.47297 0.48072 0.48407 0.48994 0.49545 0.50107 0.51118 0.51843 0.52161 0.53078 0.53219 0.54754 0.55157 0.56523 0.56763 0.57260 0.57627 0.58134 0.58886 0.60215 0.60689 0.62763 0.63115 0.63826 0.66120 0.66608 0.67837 0.68392 0.69108 0.69881 0.71140 0.72054 0.72763 0.72887 0.73854 0.74371 0.75734 0.76843 0.77843 0.78385 0.78792 0.79585 0.80427 0.80962 0.81398 0.81627 0.83077 0.83474 0.85048 0.85792 0.86206 0.86943 0.87763 0.88272 0.88911 0.90042 0.90985 0.91321 0.91847 0.92498 0.93964 0.96111 0.96559 0.97529 0.99960 1.00773 1.01531 1.02788 1.04064 1.04486 1.05060 1.05772 1.05924 1.06490 1.07683 1.07723 1.08669 1.09384 1.10789 1.11193 1.12488 1.13192 1.13522 1.15445 1.16658 1.17660 1.17750 1.19718 1.20183 1.22057 1.25132 1.27083 1.29691 1.30730 1.32393 1.35770 1.37010 1.39382 1.41069 1.48540 1.54450 1.64552 1.65994 1.66779 1.67688 1.70141 1.74073 1.77824 1.79021 5.84854 5.86608 5.87103 5.87587 5.88522 5.89444 8.59761 8.66611 22.29304 22.32681 22.35248 22.38158 22.46879 22.50361 22.50986 22.51973 22.55181 22.56968 22.57327 22.59083 22.60147 22.63253 22.63484 22.65503 22.68935 22.74141 22.80036 31.46073 31.46363 31.50621 41.48126 41.49844 41.50659 41.52039 41.52860 41.53011 41.53208 41.56526 217.47271 217.53926 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 Cl Cl O O O O O O O O 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 0.057430 0.063226 -0.249939 -0.324532 -0.220725 -0.209278 -0.247171 -0.261064 -0.234961 -0.282272 -0.230054 -0.380044 -0.642212 -0.190735 -0.225545 0.309987 -0.413389 0.108177 0.086392 0.143789 -0.361254 -0.081776 -0.175351 0.296103 0.087435 0.270260 0.504498 -0.795642 -0.776481 -0.726381 0.289075 -0.491515 0.314248 0.319739 0.272746 0.278423 0.314130 0.270441 0.253322 0.238781 0.264212 0.237796 0.213674 0.260853 0.260283 0.349213 0.246318 0.247380 0.229588 0.397576 0.335223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl O O O O O O O O N N N C C C C C C C C C C C C C C C C C C C 0.057430 0.063226 -0.249939 -0.324532 -0.220725 -0.209278 -0.247171 -0.261064 -0.234961 -0.282272 -0.230054 -0.065914 0.090587 0.123513 0.094193 0.309987 0.137781 0.108177 0.086392 0.143789 0.162509 -0.081776 -0.175351 0.296103 0.087435 0.270260 0.504498 -0.054853 -0.041671 -0.377168 0.289075 0.231770 0.00000 -1.21622662e+00 5.61765162e-01 3.04888122e-01 3.86389180e+02 2.48215994e+01 3.08570339e+02 1.64963369e+01 -3.46465986e+01 2.03829945e+02 -13.3722 -6.7699 -2.4626 -1.5487 -0.0006 0.0014 0.0015 8.7544 17.8593 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.8187 8.7375 17.6348 19.3549 21.6388 27.7985 38.8515 54.2006 61.9629 66.4825 70.8806 73.2696 85.7705 100.1829 113.1577 124.7395 127.6458 131.6427 136.6145 152.4755 160.4410 181.9001 195.0314 208.6463 214.0136 221.4473 224.9873 228.5527 250.1999 252.9256 279.5509 296.3845 299.7722 304.5127 334.3358 342.2727 372.4181 383.3540 411.7859 423.3439 445.7013 478.4517 492.0771 493.5743 498.0635 519.3319 529.9157 567.9783 573.0162 594.2274 604.8113 605.6430 639.1106 648.3863 662.2178 675.4732 694.5057 701.1095 722.2541 730.6844 734.6733 742.5981 746.3252 765.2388 810.7807 819.1173 825.6821 846.0539 880.6162 884.0601 894.0554 926.8575 930.8471 983.9500 987.9763 991.9539 993.0931 1016.8835 1027.2325 1036.9975 1042.4558 1050.2886 1088.3139 1092.9459 1098.9922 1101.6587 1120.6420 1145.2187 1177.5681 1182.6872 1189.2050 1199.5086 1202.2534 1224.2688 1242.7502 1253.6296 1255.8890 1279.2481 1290.3113 1297.2199 1318.6449 1323.5942 1330.3666 1361.4544 1364.3069 1389.4185 1390.0498 1437.9783 1448.9085 1449.9602 1453.1412 1453.3364 1459.6785 1460.9752 1462.8983 1464.9341 1465.3046 1472.8944 1474.6813 1489.7615 1529.5574 1546.1539 1568.1016 1590.5242 1601.5259 1624.3550 1659.0786 1700.9157 2985.6146 2998.6585 2998.7275 3010.4860 3033.1482 3047.0253 3059.8784 3070.2976 3100.6986 3102.4080 3110.2355 3113.2004 3119.4500 3125.6280 3134.8566 3156.1369 3451.4927 3544.5649 3674.8022 19.6074 9.5626 6.0280 7.7836 6.2742 7.6141 3.6336 2.9689 1.6809 5.9548 3.3680 4.2349 4.6412 10.5834 2.6143 4.3764 4.7116 1.7350 6.8319 4.2687 7.4862 6.8831 7.6805 4.5142 3.6976 1.6734 3.0458 4.3779 4.1154 9.1731 5.4697 3.9932 8.3680 5.5025 6.2396 6.0876 9.2803 3.8692 5.0712 4.7584 4.9781 4.1185 4.3188 5.1308 6.4653 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