Gaussian 09 GINC-KIMIK2101 CBGUSER 000116986 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 401.1415999999997 1 1 AuxInfo=1/0/N:17,12,13,14,15,20,21,18,19,11,10,27,28,22,16,26,24,25,23,1,2,7,8,6,9,5,3,4/E:(2,3,4)(6,7)(8,9)(12,13)(17,18)(20,21)(27,28)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,26.4,27.1,28.1/rA:52ClClO1O1N4NN2N2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5;s6s10;s5;s5;s5;s6;s6;s15;s16;s16;s18;s19;s7s20s21;s8;s1s23;s2s23;s9;s24s26;s25s26;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30804.inp" -scrdir="/scratch/" chk=000116986.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116986 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 23 23 24 25 26 26 27 28 24 25 9 9 10 12 13 14 11 15 16 8 22 23 26 11 29 30 31 32 33 34 35 36 37 38 39 40 41 17 42 43 18 19 44 45 46 20 47 21 48 22 49 22 50 24 25 27 28 27 28 51 52 1.7274 1.7273 1.2546 1.2548 1.5218 1.522 1.5219 1.5219 1.4437 1.4638 1.4018 1.2536 1.3985 1.4054 1.4202 1.5185 1.0972 1.0956 1.0932 1.0946 1.094 1.095 1.0925 1.094 1.0941 1.094 1.0939 1.0926 1.095 1.5166 1.0945 1.0985 1.3994 1.3993 1.0945 1.0951 1.0945 1.3948 1.084 1.3949 1.0846 1.3947 1.0869 1.3948 1.087 1.3944 1.3943 1.395 1.395 1.3948 1.3949 1.088 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 12 12 13 11 11 15 8 7 3 3 4 5 5 5 11 11 29 6 6 6 10 10 31 5 5 5 33 33 34 5 5 5 36 36 37 5 5 5 39 39 40 6 6 6 17 17 42 6 6 18 15 15 15 44 44 45 16 16 20 16 16 21 18 18 22 19 19 22 7 7 20 8 8 24 1 1 23 2 2 23 9 9 27 24 24 26 25 25 26 5 5 5 5 5 5 6 6 6 7 8 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 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 27 27 27 28 28 28 12 13 14 13 14 14 15 16 16 22 23 4 26 26 11 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 17 42 43 42 43 43 18 19 19 44 45 46 45 46 46 20 47 47 21 48 48 22 49 49 22 50 50 20 21 21 24 25 25 23 27 27 23 28 28 27 28 28 26 51 51 26 52 52 109.4765 109.4585 109.4827 109.4677 109.4666 109.4753 118.5644 121.427 120.0056 110.003 109.9833 122.0466 118.9784 118.975 109.8279 107.5761 107.4315 111.317 112.6282 107.8538 110.6446 110.0431 107.0954 114.3092 110.2629 104.0693 108.7883 107.8919 110.3716 109.8092 111.4982 108.4129 108.3792 108.6998 108.4145 110.3769 110.5574 110.3464 108.8373 110.3437 107.9038 111.4993 109.8143 108.3738 110.1434 113.8376 108.7501 112.3762 107.6641 103.6427 120.3215 120.2997 119.3788 111.7313 111.3233 110.1915 107.6252 107.916 107.8978 120.3098 123.6409 116.0387 120.2999 123.2416 116.4585 120.003 119.4865 120.5098 120.0029 119.473 120.5241 120.033 119.9615 120.0055 119.9526 119.9618 120.0856 121.5135 118.5321 119.9544 121.51 118.5365 119.9534 119.9972 119.9997 120.0032 120.0013 118.8881 121.1106 120.002 118.8841 121.1139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 14 14 14 10 10 10 13 13 13 14 14 14 10 10 10 12 12 12 14 14 14 10 10 10 12 12 12 13 13 13 15 15 15 16 16 16 11 11 11 16 16 16 11 11 15 15 22 8 8 7 7 3 3 4 4 5 5 5 29 29 29 30 30 30 6 6 6 42 42 42 43 43 43 6 6 19 19 6 6 18 18 16 16 47 47 16 16 48 48 18 18 49 49 19 19 50 50 8 8 25 25 8 8 24 24 1 1 23 23 2 2 23 23 9 9 28 28 9 9 27 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 8 22 22 23 23 26 26 26 26 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 11 29 30 11 29 30 11 29 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 10 31 32 10 31 32 17 42 43 17 42 43 18 19 18 19 23 20 21 24 25 27 28 27 28 6 31 32 6 31 32 6 31 32 44 45 46 44 45 46 44 45 46 20 47 20 47 21 48 21 48 22 49 22 49 22 50 22 50 7 21 7 21 7 20 7 20 1 27 1 27 2 28 2 28 26 51 26 51 26 52 26 52 24 51 24 51 25 52 25 52 59.3384 -179.3579 -63.4745 179.3295 -59.3667 56.5167 -60.6663 60.6375 176.5209 49.7737 168.8506 -72.8591 -70.2118 48.8651 167.1554 169.7882 -71.1349 47.1554 59.901 179.8889 -60.1393 179.8975 -60.1146 59.8573 -60.1078 59.8802 179.852 -49.35 73.2985 -168.4672 -169.3607 -46.7122 71.5221 70.6439 -166.7076 -48.4733 -97.9221 134.7971 22.2817 82.6982 -44.5826 -157.098 -90.284 142.4602 27.4803 89.1048 -38.151 -153.1309 179.3658 -0.6323 -0.0051 179.9968 179.9852 90.0024 -90.0143 90.0017 -89.9751 -0.0123 179.9934 179.9741 -0.0201 177.7706 -57.3351 59.4795 58.7396 -176.366 -59.5515 -62.5398 62.3545 179.169 -62.8609 57.5033 177.1772 65.2028 -174.433 -54.759 178.7057 -60.9301 58.7439 -179.9817 -1.2164 0.0164 178.7817 179.9882 -0.1107 -0.0098 179.8912 -0.0167 179.6707 -178.8726 0.8147 0.0036 -179.9445 -179.904 0.148 179.9936 0.0103 0.3095 -179.6738 -179.9871 -0.0038 -0.0396 179.9437 0.0132 -179.9856 179.9899 -0.0088 -0.0234 179.9781 179.9998 0.0014 -179.9837 -0.0093 0.0151 179.9895 -179.9987 0.0113 -0.0002 -179.9902 179.9918 0.018 -0.0139 -179.9878 -179.9993 -0.0095 0.0065 179.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 125908 LenC2= 18092 LenP2D= 53927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 2.98D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00183 0.00279 0.00290 0.00382 0.00446 0.00547 0.00655 0.00765 0.00978 0.01102 0.01394 0.01619 0.01895 0.01946 0.02008 0.02079 0.02124 0.02133 0.02153 0.02158 0.02159 0.02163 0.02169 0.02172 0.02178 0.02192 0.02237 0.02358 0.02441 0.02773 0.03657 0.04610 0.04726 0.04856 0.05031 0.05089 0.05453 0.05592 0.05622 0.05716 0.05740 0.05761 0.05787 0.05794 0.05836 0.05852 0.06461 0.08108 0.08981 0.09038 0.09420 0.09637 0.12443 0.12687 0.13174 0.14638 0.15098 0.15296 0.15511 0.15614 0.15977 0.15983 0.16002 0.16007 0.16025 0.16029 0.16034 0.16046 0.16100 0.16114 0.16163 0.16219 0.16247 0.16425 0.16855 0.18256 0.20828 0.21134 0.22055 0.22698 0.23045 0.23607 0.23877 0.24364 0.24684 0.24984 0.25002 0.25086 0.25261 0.25447 0.25636 0.26617 0.27599 0.28906 0.29162 0.30383 0.30419 0.30793 0.31048 0.31386 0.31633 0.32378 0.33246 0.33936 0.33993 0.34133 0.34198 0.34242 0.34259 0.34286 0.34309 0.34338 0.34347 0.34362 0.34374 0.34377 0.34444 0.34549 0.34589 0.34815 0.34951 0.35058 0.35061 0.35172 0.35210 0.35286 0.35894 0.36978 0.38217 0.39436 0.41768 0.42067 0.42509 0.43046 0.43726 0.44682 0.44834 0.46389 0.46522 0.46689 0.46756 0.47762 0.48327 0.50220 0.52396 0.53096 0.75594 0.79799 0.81532 RFO step: Lambda=-2.42819150D-08. 1 2 0.00061804 0.00000018 0.00000008 0.00000001 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 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 3.42474 3.42310 2.43718 2.43764 2.93670 2.88881 2.89390 2.88611 2.76886 2.81101 2.66567 2.47064 2.69280 2.67608 2.80655 2.94004 2.08605 2.08482 2.09065 2.08441 2.07974 2.08034 2.07716 2.07971 2.08054 2.07970 2.08014 2.07766 2.08041 2.91741 2.08683 2.09076 2.70250 2.71501 2.08451 2.08814 2.08741 2.64944 2.06396 2.64405 2.06961 2.68265 2.06838 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2.88611 2.76884 2.81106 2.66574 2.47050 2.69279 2.67628 2.80647 2.94000 2.08606 2.08483 2.09068 2.08442 2.07974 2.08035 2.07716 2.07971 2.08054 2.07969 2.08014 2.07767 2.08042 2.91740 2.08685 2.09076 2.70249 2.71502 2.08451 2.08814 2.08742 2.64946 2.06395 2.64405 2.06960 2.68264 2.06838 2.68919 2.06895 2.70456 2.70156 2.65173 2.64227 2.66256 2.66612 2.06477 2.06390 1.93124 1.88444 1.93205 1.89785 1.91433 1.90318 2.04878 2.10479 2.12460 1.98986 2.04709 2.17701 2.05396 2.05221 2.03595 1.85423 1.85397 1.91139 1.90844 1.89486 1.88052 1.93924 1.89281 1.95124 1.93116 1.86858 1.90214 1.90038 1.91410 1.91649 1.92020 1.91038 1.90419 1.90592 1.90305 1.91741 1.91600 1.91711 1.90324 1.91356 1.90079 1.92066 1.91546 1.90998 1.98102 1.90414 1.87990 1.93090 1.91502 1.84741 2.11331 2.11533 2.05452 1.94308 1.94248 1.92242 1.88321 1.88652 1.88404 2.10610 2.10944 2.06762 2.11827 2.10842 2.05590 2.11322 2.10746 2.06250 2.09911 2.11627 2.06772 2.02253 2.18563 2.07489 2.20675 2.03595 2.03324 2.11973 2.03426 2.12807 2.06846 2.06500 2.14927 2.07390 2.07285 2.13643 2.06800 2.12448 2.09069 2.05112 2.13457 2.09750 1.15805 -2.98927 -0.97379 -3.05006 -0.91420 1.10129 -0.96804 1.16783 -3.09987 1.01226 3.10251 -1.09074 -1.05467 1.03558 3.12552 -3.13445 -1.04421 1.04573 1.08768 -3.09960 -1.00477 -3.09930 -1.00341 1.09143 -1.01255 1.08334 -3.10501 -0.94370 1.16022 -3.03359 -3.07968 -0.97577 1.11361 1.12699 -3.05227 -0.96289 -1.81735 2.32284 0.27365 1.42982 -0.71317 -2.76236 -1.64669 2.47465 0.47704 1.38804 -0.77380 -2.77140 3.13624 -0.01336 0.10488 -3.04472 -3.07178 3.12962 -0.03031 0.76209 -2.51380 -0.00795 3.13765 3.13153 -0.00605 -3.01217 -0.87656 1.20447 1.16522 -2.98236 -0.90132 -0.90905 1.22655 -2.97560 -1.04160 1.06015 -3.13407 1.10560 -3.07583 -0.98687 3.13756 -1.04387 1.04509 3.11519 -0.03429 -0.01867 3.11504 -3.11757 0.06212 0.01627 -3.08721 0.00304 3.14136 -3.13085 0.00748 0.00190 -3.12597 3.10650 -0.02137 3.13996 0.01547 0.00155 -3.12294 -3.14060 -0.01785 -0.01236 3.11040 -0.08800 3.00094 -3.09548 -0.00654 0.14084 -3.03396 -3.12141 -0.01302 3.10981 -0.03702 0.01843 -3.12840 3.12782 -0.01294 0.01937 -3.12140 3.13397 -0.00250 -0.01179 3.13493 3.13086 -0.01154 -0.00658 3.13421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000007 0.003458 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.952133e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 5 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 23 23 24 25 26 26 27 28 24 25 9 9 10 12 13 14 11 15 16 8 22 23 26 11 29 30 31 32 33 34 35 36 37 38 39 40 41 17 42 43 18 19 44 45 46 20 47 21 48 22 49 22 50 24 25 27 28 27 28 51 52 1.8123 1.8114 1.2897 1.2899 1.554 1.5287 1.5314 1.5273 1.4652 1.4875 1.4106 1.3074 1.425 1.4161 1.4852 1.5558 1.1039 1.1032 1.1063 1.103 1.1006 1.1009 1.0992 1.1005 1.101 1.1005 1.1008 1.0995 1.1009 1.5438 1.1043 1.1064 1.4301 1.4367 1.1031 1.105 1.1046 1.402 1.0922 1.3992 1.0952 1.4196 1.0945 1.4231 1.0948 1.4312 1.4296 1.4032 1.3982 1.409 1.4108 1.0926 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 12 12 13 11 11 15 8 7 3 3 4 5 5 5 11 11 29 6 6 6 10 10 31 5 5 5 33 33 34 5 5 5 36 36 37 5 5 5 39 39 40 6 6 6 17 17 42 6 6 18 15 15 15 44 44 45 16 16 20 16 16 21 18 18 22 19 19 22 7 7 20 8 8 24 1 1 23 2 2 23 9 9 27 24 24 26 25 25 26 5 5 5 5 5 5 6 6 6 7 8 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 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 27 27 27 28 28 28 12 13 14 13 14 14 15 16 16 22 23 4 26 26 11 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 17 42 43 42 43 43 18 19 19 44 45 46 45 46 46 20 47 47 21 48 48 22 49 49 22 50 50 20 21 21 24 25 25 23 27 27 23 28 28 27 28 28 26 51 51 26 52 52 110.6487 107.9703 110.6968 108.7415 109.6834 109.046 117.383 120.5962 121.734 114.0083 117.2853 124.7338 117.6832 117.5828 116.6498 106.2383 106.2246 109.5146 109.3443 108.5724 107.7455 111.1097 108.4494 111.7948 110.6485 107.0648 108.9835 108.8843 109.6704 109.8072 110.0181 109.4576 109.102 109.2024 109.0388 109.8584 109.7766 109.8418 109.049 109.6392 108.908 110.0444 109.7465 109.4341 113.503 109.1021 107.7121 110.6295 109.7226 105.8491 121.0855 121.1984 117.7147 111.3286 111.2968 110.1468 107.8998 108.0908 107.9476 120.6717 120.8617 118.465 121.368 120.8027 117.7946 121.0773 120.7478 118.1746 120.2704 121.2522 118.4728 115.8829 125.2262 118.8828 126.4389 116.6563 116.491 121.4459 116.5557 121.934 118.5148 118.3131 123.1457 118.8242 118.7651 122.4103 118.4852 121.7264 119.7877 117.5202 122.3018 120.178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 14 14 14 10 10 10 13 13 13 14 14 14 10 10 10 12 12 12 14 14 14 10 10 10 12 12 12 13 13 13 15 15 15 16 16 16 11 11 11 16 16 16 11 11 15 15 22 8 8 7 7 3 3 4 4 5 5 5 29 29 29 30 30 30 6 6 6 42 42 42 43 43 43 6 6 19 19 6 6 18 18 16 16 47 47 16 16 48 48 18 18 49 49 19 19 50 50 8 8 25 25 8 8 24 24 1 1 23 23 2 2 23 23 9 9 28 28 9 9 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 8 22 22 23 23 26 26 26 26 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 11 29 30 11 29 30 11 29 30 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 10 31 32 10 31 32 17 42 43 17 42 43 18 19 18 19 23 20 21 24 25 27 28 27 28 6 31 32 6 31 32 6 31 32 44 45 46 44 45 46 44 45 46 20 47 20 47 21 48 21 48 22 49 22 49 22 50 22 50 7 21 7 21 7 20 7 20 1 27 1 27 2 28 2 28 26 51 26 51 26 52 26 52 24 51 24 51 25 52 25 66.342 -171.2837 -55.8003 -174.7638 -52.3895 63.0939 -55.4712 66.9031 -177.6135 57.9874 177.7498 -62.5042 -60.4386 59.3238 179.0698 -179.6056 -59.8431 59.9029 62.3202 -177.5944 -57.5674 -177.5788 -57.4934 62.5336 -58.0137 62.0717 -177.9013 -54.0665 66.4787 -173.8082 -176.4449 -55.8998 63.8133 64.5756 -174.8793 -55.1662 -104.1193 133.1002 15.6872 81.9251 -40.8553 -158.2683 -94.3273 141.8109 27.354 79.5549 -44.3069 -158.7638 179.682 -0.7705 5.9937 -174.4588 -176.0111 179.3047 -1.7474 43.6684 -144.0129 -0.481 179.7501 179.4041 -0.3648 -172.6081 -50.2492 68.9881 66.7416 -170.8995 -51.6622 -52.1106 70.2483 -170.5144 -59.6875 60.7331 -179.5772 63.3387 -176.2407 -56.5509 179.7597 -59.8196 59.8701 178.4884 -1.9711 -1.0744 178.4661 -178.6233 3.5661 0.939 -176.8717 0.1742 179.9872 -179.3771 0.4359 0.1055 -179.1057 177.9797 -1.2315 179.9077 0.8892 0.09 -178.9285 -179.9428 -1.0238 -0.7099 178.2091 -5.0139 171.967 -177.3437 -0.3627 8.051 -173.8521 -178.8496 -0.7527 178.169 -2.1305 1.0483 -179.2512 179.2076 -0.7445 1.1071 -178.845 179.5619 -0.1446 -0.6781 179.6154 179.3909 -0.6559 -0.3692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 401.1415999999997 AuxInfo=1/0/N:17,12,13,14,15,20,21,18,19,11,10,27,28,22,16,26,24,25,23,1,2,7,8,6,9,5,3,4/E:(2,3,4)(6,7)(8,9)(12,13)(17,18)(20,21)(27,28)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,26.4,27.1,28.1/rA:52ClClO1O1N4NN2N2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5;s6s10;s5;s5;s5;s6;s6;s15;s16;s16;s18;s19;s7s20s21;s8;s1s23;s2s23;s9;s24s26;s25s26;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3305688 0.0514267 0.0459564 -14.27461 -14.15724 -14.15435 -14.13275 -10.11281 -10.11204 -10.11189 -10.11009 -10.08332 -10.05912 -10.05815 -10.04788 -10.04594 -10.04453 -10.04093 -10.01878 -10.00986 -10.00931 -10.00391 -10.00315 -9.99952 -9.99628 -9.98300 -9.27953 -9.27656 -7.10527 -7.10235 -7.09126 -7.09065 -7.08828 -7.08764 -1.20366 -1.10826 -1.09884 -1.03283 -0.99870 -0.94215 -0.90740 -0.89388 -0.87564 -0.87144 -0.85425 -0.85347 -0.84544 -0.80977 -0.80095 -0.78231 -0.77413 -0.76214 -0.74192 -0.71992 -0.69900 -0.67223 -0.65875 -0.65337 -0.64870 -0.64546 -0.63589 -0.62199 -0.60978 -0.60277 -0.58157 -0.57403 -0.56869 -0.56427 -0.55901 -0.55063 -0.54955 -0.53862 -0.53358 -0.53135 -0.52855 -0.52811 -0.52170 -0.51087 -0.50892 -0.50830 -0.50286 -0.49447 -0.49119 -0.48824 -0.48093 -0.47346 -0.47138 -0.46580 -0.45817 -0.44658 -0.44187 -0.43226 -0.42906 -0.42112 -0.41409 -0.41093 -0.39852 -0.37204 -0.36881 -0.35931 -0.35731 -0.32830 -0.32638 -0.32487 -0.31845 -0.30680 -0.29201 -0.28939 -0.26721 -0.19952 -0.19431 -0.14931 -0.13686 -0.13545 -0.11488 -0.10834 -0.09831 -0.09646 -0.09312 -0.09185 -0.08260 -0.06785 -0.06382 -0.05881 -0.04507 -0.03210 -0.02608 -0.02451 -0.01625 -0.01460 -0.00838 0.00076 0.01106 0.01212 0.01551 0.02005 0.02134 0.02588 0.03029 0.03776 0.04231 0.05884 0.06075 0.06559 0.06932 0.07364 0.07983 0.08545 0.08800 0.09244 0.09535 0.09597 0.10111 0.10456 0.10855 0.11617 0.12366 0.12618 0.12931 0.12956 0.13521 0.14289 0.14417 0.15284 0.16138 0.16342 0.16683 0.17017 0.17645 0.17849 0.18445 0.19021 0.19303 0.19573 0.19794 0.20770 0.21094 0.21841 0.21942 0.22562 0.23666 0.23734 0.24390 0.24936 0.25370 0.25438 0.25578 0.26359 0.26628 0.27473 0.27599 0.27832 0.28642 0.29318 0.29375 0.30282 0.30983 0.31158 0.31683 0.31974 0.32654 0.32797 0.32973 0.33513 0.34317 0.35272 0.35697 0.36762 0.37639 0.38142 0.38590 0.39757 0.41016 0.42336 0.42869 0.43732 0.44062 0.45468 0.45564 0.46809 0.47625 0.48486 0.48955 0.50349 0.50682 0.51186 0.52134 0.52713 0.53593 0.55220 0.55486 0.55924 0.56705 0.57853 0.59253 0.60129 0.61356 0.61598 0.62896 0.63122 0.63721 0.65395 0.66010 0.66634 0.67474 0.67706 0.69218 0.70067 0.70814 0.71665 0.74369 0.75294 0.76958 0.77139 0.77802 0.79357 0.80103 0.80312 0.82502 0.83049 0.84200 0.86227 0.86739 0.88024 0.88350 0.88764 0.89374 0.91340 0.91602 0.91629 0.93210 0.94412 0.95390 0.96172 0.97005 0.97448 0.98562 0.98737 0.99786 1.00929 1.01906 1.02071 1.02678 1.04349 1.06547 1.07784 1.09066 1.09266 1.10867 1.12548 1.13714 1.17284 1.19704 1.20060 1.23005 1.27045 1.28385 1.32974 1.33454 1.34553 1.40481 1.41158 1.43743 1.48451 1.50827 1.73560 5.79079 5.79396 5.81570 5.82746 5.83982 5.84468 8.74064 8.82252 22.16774 22.22763 22.31362 22.39926 22.40034 22.40562 22.42076 22.45827 22.47738 22.48218 22.48640 22.49628 22.54734 22.56000 22.57641 22.60527 22.64026 22.70754 22.72211 31.27711 31.28680 31.36243 31.43637 31.47023 41.40700 41.52803 217.65072 217.74809 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 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0.42371 -0.39072 0.41302 0.22610 0.10006 0.37019 0.04061 0.02086 0.00400 0.06190 -0.02597 0.05325 -0.04110 -0.25860 0.17255 -0.08633 0.02027 -0.00123 0.00118 0.00132 -0.00151 -0.00331 -0.13003 0.13727 -0.08878 0.02088 -0.01990 -0.00526 -0.00199 0.02862 0.02797 0.02287 0.09778 -0.04353 -0.00564 -0.05556 -0.04001 -0.02480 -0.00168 0.03637 -0.01259 -0.05218 0.03669 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 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 1 -34.2052 6.2245 -2.0253 34.8258 -11.1502 -141.4964 -173.4668 -51.5973 7.8807 -0.1678 97.5543 -32.7919 -64.7624 -51.5973 7.8807 -0.1678 -1819.1152 23.8910 2.6927 -191.0256 276.6561 -89.9494 -43.0274 16.7042 -12.2976 14.5678 -19304.0209 -3157.0776 -658.9551 -2537.3054 371.8265 -264.0509 -70.0488 104.4529 -87.9868 -3570.4476 -3803.5482 -664.4620 -205.2548 83.0653 -61.4793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.1415999999997 AuxInfo=1/0/N:17,12,13,14,15,20,21,18,19,11,10,27,28,22,16,26,24,25,23,1,2,7,8,6,9,5,3,4/E:(2,3,4)(6,7)(8,9)(12,13)(17,18)(20,21)(27,28)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,26.4,27.1,28.1/rA:52ClClO1O1N4NN2N2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5;s6s10;s5;s5;s5;s6;s6;s15;s16;s16;s18;s19;s7s20s21;s8;s1s23;s2s23;s9;s24s26;s25s26;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2862930 0.0491766 0.0462949 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= 314 314 315 315 315 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 125908 LenC2= 17917 LenP2D= 53151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.85D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 315 315 315 316 316 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2080.04395377566 -2080.12919233648 -0.085238560823 -2077.79375232983 2.335440006654 -2080.46665222348 -2.672899893653 -2080.57140175144 -0.104749527962 -2080.60029455427 -0.028892802830 -2080.60571220905 -0.005417654781 -2080.61598363451 -0.010271425457 -2080.61652753231 -0.000543897797 -2080.61670802253 -0.000180490224 -2080.61675554754 -0.000047525013 -2080.61679266509 -0.000037117548 -2080.61680431303 -0.000011647937 -2080.61680684225 -0.000002529225 -2080.61685641160 -0.000049569348 -2080.61685696989 -0.000000558290 -2080.61685669680 0.000000273096 -2080.61685708291 -0.000000386117 -2080.61685714204 -0.000000059124 -2080.61685715357 -0.000000011539 -2080.61685715373 -0.000000000160 -2080.61685715381 -0.000000000073 -2080.61685715386 -0.000000000055 -2080.61685715 23 2.074531325130e+03 -1.047855465886e+04 3.517341537951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1781557588. IVT= 378478 IEndB= 378478 NGot= 2818572288 MDV= 1057546341 LenX= 1057546341 LenY= 1057427564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34573440e+01 2.44888750e+00 -7.96820320e-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 17 17 8 8 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 -0.015376682 -0.032657934 -0.011365595 -0.024998092 0.028293225 0.008213751 0.022468584 -0.043024313 -0.012976942 0.008704380 0.046971560 0.015981415 -0.004554895 0.004027489 0.001710822 0.005069200 -0.002070497 -0.013252251 -0.006335564 -0.012099144 0.034119077 0.011956920 0.013397055 -0.035245906 0.008762557 0.001001417 0.000897938 -0.000757100 0.005314565 -0.000958685 0.003326347 -0.021690766 0.005061049 -0.005327061 0.007159974 -0.001974713 -0.000015044 -0.002080227 0.002995280 -0.004254981 0.008120623 -0.001076206 -0.014924520 0.003266570 0.001789139 -0.021278774 -0.000493061 -0.001092789 0.000722308 -0.012917636 0.002588145 0.013212700 -0.011695913 -0.001365469 0.009232009 0.011624898 0.003782860 0.000019482 -0.007888966 -0.001153359 -0.000289890 0.007845061 0.004307119 -0.026480239 -0.004615162 0.007062168 0.009638449 0.003267656 -0.005329971 0.022340181 0.022300388 0.006518086 0.028831317 -0.015937098 -0.005770798 -0.032811681 -0.003962948 -0.003308057 0.005253335 -0.014999500 -0.005450088 0.000325979 0.016425979 0.004626273 -0.001733628 -0.003504061 -0.002392724 0.005483645 0.000833878 0.000805884 0.005965607 0.007278081 0.003543643 -0.005966832 -0.003918754 -0.001028946 0.003960429 0.001092356 0.001051326 -0.001481616 0.004360138 0.001043959 0.001717674 -0.001856128 0.002296602 -0.000913928 -0.000749586 -0.004523761 -0.002622598 0.003816261 -0.000756157 0.003223257 0.002327764 -0.002216296 -0.001696210 -0.003330230 -0.001979628 -0.000103992 -0.002853780 0.001475109 -0.004138148 0.002277877 -0.000344343 0.008077933 0.000906656 -0.001393315 -0.006305667 0.003588060 -0.003877607 0.005002696 -0.001109750 0.002736715 -0.004265942 0.002774644 0.004152753 -0.003153060 -0.007140115 -0.000167561 -0.005557329 -0.003084728 -0.001396562 -0.006301509 0.003464421 0.001490153 0.004369376 -0.003046771 -0.000757524 0.003950643 0.003954990 0.001546378 0.005182960 -0.000818964 0.000241468 0.004847014 0.001854443 0.001118141 0.046971560 0.011065488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2080.67296591704 -2080.67298572877 -0.000019811730 -2080.67298487901 0.000000849759 -2080.67298586515 -0.000000986143 -2080.67298590826 -0.000000043104 -2080.67298592394 -0.000000015681 -2080.67298593701 -0.000000013075 -2080.67298593731 -0.000000000298 -2080.67298593730 0.000000000005 -2080.67298593730 0.000000000009 -2080.67298594 10 2.072553430926e+03 -1.036031104545e+04 3.459974861618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1781557588. IVT= 378478 IEndB= 378478 NGot= 2818572288 MDV= 1057546341 LenX= 1057546341 LenY= 1057427564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.780969 -100.779933 -18.856483 -18.856463 -14.302424 -14.268022 -14.156795 -14.133293 -14.127654 -10.117847 -10.116837 -10.115631 -10.115007 -10.097437 -10.070579 -10.059321 -10.057064 -10.056013 -10.048078 -10.045829 -10.026630 -10.020650 -10.012813 -10.010256 -10.009746 -10.008611 -10.008420 -9.994831 -9.259756 -9.258793 -7.085908 -7.085084 -7.071857 -7.070977 -7.070910 -7.069815 -1.166550 -1.100799 -1.034969 -1.012036 -1.003772 -0.915047 -0.887192 -0.870121 -0.866811 -0.852032 -0.850456 -0.848950 -0.828777 -0.806729 -0.790885 -0.784940 -0.765014 -0.755145 -0.738746 -0.719208 -0.699428 -0.667698 -0.660215 -0.647449 -0.643163 -0.638802 -0.633223 -0.622030 -0.604758 -0.597200 -0.581249 -0.566666 -0.563341 -0.560949 -0.547918 -0.541250 -0.537705 -0.531825 -0.530959 -0.529372 -0.529161 -0.525905 -0.520176 -0.513828 -0.505851 -0.494994 -0.490869 -0.488403 -0.484915 -0.480644 -0.473536 -0.472559 -0.472205 -0.464331 -0.451419 -0.446926 -0.438858 -0.428527 -0.421255 -0.417493 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8.728545 8.789366 22.153524 22.192023 22.303226 22.385949 22.396440 22.403225 22.409799 22.456050 22.466944 22.469878 22.474603 22.475137 22.525621 22.526999 22.559599 22.603135 22.629057 22.680032 22.683881 31.269615 31.283254 31.382397 31.433573 31.490556 41.392688 41.503117 217.626756 217.701087 137.016883 137.016837 29.116240 29.117085 22.050333 22.046753 22.047010 22.045701 22.045152 15.956842 15.956029 15.955976 15.955953 15.957644 15.957172 15.956050 15.955179 15.959084 15.953846 15.954503 15.953985 15.954162 15.953964 15.954176 15.954128 15.953119 15.953347 15.956885 21.398423 21.398327 20.478868 20.478632 20.497762 20.498487 20.497575 20.498608 2.498250 1.789123 2.091027 2.816077 1.786500 1.766701 1.557487 2.498072 1.527762 1.431839 1.424398 2.095927 2.164436 1.590007 1.848773 1.651859 1.827622 2.159597 1.728526 1.535635 1.652460 1.766549 1.445851 1.260061 1.221512 1.712760 1.449794 1.560393 1.264395 1.813136 1.201310 1.357385 1.194906 1.315220 2.093186 1.230225 1.588344 1.335643 1.169055 1.147085 1.231247 1.690615 1.331151 1.150323 1.445260 1.229335 2.372141 1.333542 1.661287 1.299928 1.749790 1.531966 1.502596 1.417541 1.456381 1.405654 1.156856 1.477845 1.359912 1.338390 1.651214 1.591046 1.712650 1.451223 1.950540 2.345786 2.456373 1.166255 2.442596 1.790005 2.408565 1.864172 2.582297 1.681557 2.071072 2.061482 2.341885 1.618381 1.424870 1.626366 1.839279 2.815897 1.598681 1.764872 1.717117 1.929251 1.785629 1.278259 2.777155 1.061664 1.223725 1.192287 1.178167 1.121937 1.004870 1.422169 1.242058 1.361702 1.351824 1.401690 2.010350 2.805347 1.582648 1.631868 1.519151 1.246267 1.354494 1.531530 1.500852 1.440802 1.734976 1.424449 1.696944 1.906331 1.436786 1.507665 1.444373 1.688400 1.774441 1.406235 1.502280 1.807224 1.824220 1.539382 1.784564 1.463036 1.460448 1.489200 1.402962 2.931172 1.572001 1.771528 1.579920 1.673191 1.861614 1.617175 1.970846 1.849105 1.444457 1.551682 1.138573 1.509167 1.791696 1.685704 1.567026 1.659877 1.670066 1.355632 1.671298 1.659963 1.490039 1.534014 1.455673 1.519115 1.664279 1.886824 1.645551 1.768033 1.669534 2.038054 2.171063 1.804731 2.213400 1.998487 2.630110 2.178538 1.901992 2.184586 1.907546 2.135787 1.765646 2.165315 1.738883 1.785757 2.373213 2.555703 1.962324 1.984217 2.201997 1.950703 1.831551 1.690397 2.325526 2.024737 2.542674 2.215888 2.614159 2.542778 2.384303 2.419685 2.500860 2.764663 2.804427 2.725320 2.325118 2.434837 2.502741 2.600401 2.506851 2.343442 2.473663 2.425043 2.465505 2.150461 2.291201 2.528696 3.068987 2.612734 2.624501 2.728733 2.604356 2.529567 2.393608 2.558384 2.849970 3.033744 2.924308 2.678430 2.706286 2.356240 2.871174 2.825653 2.788325 2.677540 2.692574 2.818010 2.919942 2.767622 2.888760 2.866395 2.830052 2.812893 2.809809 2.718506 2.618332 2.820764 2.839649 2.711602 2.966807 2.658737 2.583205 2.916737 2.601318 2.827533 2.946411 2.838145 2.912036 2.828689 2.641873 2.668204 2.876354 2.887375 2.874940 3.087736 3.684167 2.815922 2.683364 2.745967 2.778486 2.814182 2.847368 2.910233 3.833919 3.183885 3.344349 3.849576 3.400703 3.499454 4.094553 4.209198 4.860215 5.371449 16.515905 16.515934 16.580712 16.570452 16.514053 16.507872 34.851105 34.898810 57.410159 57.411204 57.385163 57.403516 57.397901 57.400974 57.405767 57.410449 57.391830 57.406241 57.406024 57.406505 57.384607 57.389475 57.396292 57.399270 57.400578 57.383551 57.384347 80.069435 80.067710 80.091766 80.070038 80.041788 105.851679 105.838062 561.914446 561.996038 2.072553430926D+03 PT55632.900S 2017-08-28T22:39:11.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 0.74383 1.22402 0.97471 1.00945 1.09397 0.92299 1.80167 1.78625 1.80044 0.22670 0.22806 0.22739 0.91721 0.72040 0.89538 0.88612 0.58940 0.90063 0.74383 1.22403 0.97463 1.00953 1.09283 0.92195 1.79659 1.79038 1.80151 0.22718 0.22777 0.22730 0.85188 0.77240 0.90895 0.79098 0.67366 0.92506 1.13269 0.85886 0.98802 0.92098 1.20214 1.06466 1.04857 0.34253 0.27183 0.35104 1.13269 0.85886 0.98782 0.92080 1.32002 0.97022 1.02553 0.40780 0.22048 0.33882 1.15944 0.83085 0.83065 0.75703 1.00160 1.00363 0.99594 0.16177 0.17026 0.16047 1.15901 0.83121 0.80132 0.71588 0.94121 0.96361 1.21670 0.03266 0.09894 0.39311 1.15996 0.82993 0.91223 0.85933 1.02255 0.78641 1.04663 0.09690 0.21269 0.11809 1.15996 0.82993 0.91126 0.85167 0.99568 0.81385 1.04803 0.09183 0.22276 0.12337 1.15951 0.83051 0.89728 0.58145 1.02268 0.96780 0.98517 0.16911 0.08233 0.28136 1.17438 0.81397 0.74133 0.63241 0.85893 0.82432 0.94254 0.21301 0.10827 0.12318 1.17419 0.81418 0.72811 0.66288 0.90977 0.86920 0.90918 0.18318 0.10295 0.15112 1.17427 0.81421 0.73894 0.71125 0.96435 0.91561 0.80440 0.20072 0.15695 0.08660 1.17429 0.81418 0.74128 0.70350 0.99002 0.87141 0.81664 0.20403 0.13354 0.09782 1.17427 0.81421 0.73913 0.71013 0.75875 0.94164 0.98409 0.06572 0.17850 0.20128 1.17427 0.81424 0.73482 0.63006 0.92798 0.81253 0.91737 0.19520 0.08231 0.13588 1.17434 0.81405 0.76821 0.26351 0.83484 0.94531 0.82515 -0.10115 -0.17376 0.14777 1.17420 0.81435 0.72719 0.66905 0.93619 0.90911 0.88823 0.22958 0.16627 0.13693 1.17425 0.81407 0.74692 0.52364 0.92258 0.92261 0.81904 0.04113 0.14360 0.25228 1.17424 0.81408 0.74524 0.49749 0.92940 0.90474 0.83550 0.07310 0.11684 0.25930 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0.00892 0.03556 0.02319 0.00541 -0.05229 0.03450 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 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 0.74385 1.22399 0.97501 1.00959 1.09697 0.92122 1.80052 1.79558 1.79099 0.22717 0.22805 0.22822 0.89820 0.83009 0.77403 0.88830 0.82827 0.72425 0.74385 1.22400 0.97488 1.00986 1.09479 0.92445 1.79790 1.79970 1.78955 0.22750 0.22769 0.22837 0.86365 0.88303 0.75526 0.84949 0.90138 0.70266 1.13278 0.85880 0.99370 0.92993 1.23880 1.07403 0.96894 0.37907 0.35081 0.26197 1.13278 0.85880 0.99362 0.93001 1.28205 0.97877 1.02100 0.40271 0.29973 0.29009 1.15948 0.83084 0.83063 0.77269 0.99256 0.99774 0.99151 0.16394 0.19819 0.16907 1.15911 0.83116 0.80612 0.73737 0.93875 0.93875 1.20808 0.04307 0.08329 0.41621 1.16003 0.82988 0.91264 0.85458 0.98595 1.04451 0.78856 0.12528 0.09496 0.24977 1.15987 0.83009 0.89639 0.83246 0.96997 1.02663 0.86789 0.12710 0.12876 0.26857 1.15965 0.83048 0.89445 0.64265 0.99826 0.96135 0.95190 0.18308 0.22359 0.13241 1.17444 0.81399 0.73963 0.64542 0.92505 0.73784 0.93322 0.25081 0.03297 0.11133 1.17427 0.81421 0.72772 0.68125 0.91558 0.84523 0.88915 0.20143 0.12608 0.12285 1.17429 0.81422 0.73789 0.71258 0.90009 0.87767 0.89430 0.15474 0.14160 0.14543 1.17431 0.81419 0.73935 0.70795 0.98628 0.93481 0.74604 0.20363 0.17838 0.05668 1.17429 0.81424 0.73817 0.71380 0.74770 0.98278 0.94320 0.05603 0.20569 0.17891 1.17434 0.81426 0.73499 0.64339 0.90518 0.79808 0.92417 0.17428 0.08264 0.13902 1.17442 0.81408 0.76846 0.31804 0.82425 0.94188 0.79609 -0.10183 -0.17552 0.16281 1.17423 0.81438 0.72555 0.68657 0.93833 0.90316 0.87222 0.22694 0.17216 0.12795 1.17430 0.81410 0.74586 0.54300 0.91947 0.91463 0.80826 0.05795 0.12500 0.25241 1.17430 0.81405 0.74444 0.52857 0.92670 0.89221 0.82255 0.04867 0.10294 0.27434 1.17442 0.81396 0.75776 0.58289 0.93467 0.93018 0.73405 0.07987 0.13975 0.20839 1.17439 0.81398 0.75375 0.57845 0.92237 0.93991 0.74570 0.01883 0.15443 0.20041 1.17436 0.81402 0.76764 0.36337 0.84198 0.92431 0.82856 0.01562 -0.06500 0.20354 1.17434 0.81392 0.76628 0.30723 0.85140 0.85589 0.88138 0.03396 -0.01674 -0.14575 1.17445 0.81393 0.74122 0.70760 0.91090 0.80584 0.82536 0.04767 0.14865 0.02204 1.17446 0.81385 0.74101 0.74411 0.90577 0.83491 0.80134 0.06050 0.14805 0.03413 1.17440 0.81399 0.77064 0.35844 0.78239 0.87392 0.91635 -0.05292 0.03984 -0.11910 1.17435 0.81401 0.75441 0.55394 0.90869 0.81684 0.90142 0.11198 0.17530 0.17639 1.17434 0.81403 0.75366 0.55194 0.90372 0.83563 0.89140 0.12273 0.18401 0.16592 0.51069 0.21543 0.50965 0.17412 0.51398 0.23505 0.51529 0.21567 0.50648 0.21803 0.50627 0.22470 0.50853 0.22462 0.50684 0.22308 0.50625 0.22694 0.50638 0.21871 0.50712 0.22109 0.50886 0.21485 0.50627 0.22695 0.51473 0.24172 0.51673 0.27222 0.50868 0.24028 0.50952 0.27564 0.50660 0.25289 0.51602 0.23783 0.52175 0.27222 0.50904 0.21901 0.50748 0.20671 0.49951 0.18154 0.49969 0.18054 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 Cl Cl O O 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 0.015722 0.001993 -0.188807 -0.189553 -0.106646 -0.161902 -0.046148 -0.107734 0.022173 -0.364691 -0.497787 -0.552813 -0.541635 -0.554807 -0.390354 0.477320 -0.641499 -0.354973 -0.328776 -0.355940 -0.302226 0.131601 0.478104 -0.197657 -0.258129 0.442058 -0.387327 -0.397366 0.273880 0.316235 0.250973 0.269033 0.275485 0.269034 0.266843 0.270082 0.266816 0.274913 0.271795 0.276291 0.266781 0.243544 0.211053 0.251047 0.214839 0.240506 0.246141 0.206026 0.271951 0.285809 0.318949 0.319772 1.00000 -1.41265952e+01 2.26702198e+00 -8.22822030e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -35.9062 5.7622 -2.0914 36.4257 -14.5511 -139.8702 -172.1476 -49.9108 14.7848 -5.2195 94.3052 -31.0139 -63.2913 -49.9108 14.7848 -5.2195 -1758.8889 -0.2002 -32.7576 -228.6636 210.1345 -72.6156 -52.7462 11.2920 -24.7492 32.9457 -19881.9892 -2816.6498 -1544.9311 -3250.2163 682.0318 -789.4018 -168.3423 -3.4022 -145.0034 -3464.7338 -4032.2730 -759.9133 -309.0234 42.8529 -275.0531 0 -2080.6729859 4.049E-9 1.494E-5 70.1135909,-23.0580573,-47.0555335,-37.1074393,10.9921734,-3.8805547 C01 [X(C19H24Cl2N5O2)] -14.0843316 2.1288308 -0.8755317 @ 0.000012253 0.000001381 0.000012614 -0.000004682 0.000002763 0.000005207 0.000009633 -0.000001895 -0.000017317 0.000008338 0.000013069 0.000013713 0.000015468 -0.000014211 0.000016760 -0.000017281 0.000014402 -0.000001636 0.000017142 0.000061006 0.000014499 -0.000073651 -0.000061034 -0.000001914 -0.000036115 -0.000020330 0.000015462 -0.000008131 0.000005630 0.000016149 0.000004430 0.000002059 -0.000020265 -0.000005073 -0.000004645 -0.000012941 -0.000002063 0.000003841 -0.000016765 -0.000000147 0.000002692 -0.000006043 -0.000004790 -0.000014505 0.000010423 0.000016040 -0.000012389 0.000002725 0.000002998 0.000005505 -0.000001501 -0.000009278 -0.000004589 0.000005242 0.000009148 0.000009079 0.000002522 -0.000005067 0.000001692 0.000001984 -0.000013718 0.000000754 0.000002480 0.000013200 0.000002768 -0.000004106 0.000091879 -0.000002137 -0.000016035 -0.000048832 -0.000015699 -0.000001576 -0.000001327 0.000001874 0.000000566 0.000031389 -0.000001168 -0.000018512 0.000012709 0.000011943 0.000017355 -0.000019319 0.000004530 0.000005416 0.000003040 -0.000003133 -0.000005741 0.000000286 -0.000003193 -0.000007371 -0.000001758 -0.000000915 0.000004695 -0.000004211 -0.000000010 0.000001441 -0.000000206 0.000002139 -0.000003581 -0.000001816 0.000003234 -0.000003657 -0.000001191 0.000001079 -0.000002549 0.000000687 -0.000002712 -0.000002521 0.000001128 -0.000001043 -0.000002581 0.000002126 -0.000001138 0.000000559 0.000001353 -0.000000347 -0.000005214 0.000001342 0.000002524 -0.000001063 0.000000391 0.000003767 -0.000003172 0.000001132 0.000003831 -0.000003297 -0.000002410 0.000001877 0.000001114 -0.000001519 0.000000110 0.000003856 -0.000002702 0.000001906 0.000000878 -0.000000399 -0.000001129 0.000002286 -0.000000003 0.000001785 -0.000001046 0.000001563 0.000000498 -0.000004353 0.000004324 0.000000836 0.000005292 0.000004142 0.000001772 -0.000000102 -0.000000825 -0.000002775 -0.000000307 0.000000371 -0.000001351 0.000001927 401.1415999999997 AuxInfo=1/0/N:17,12,13,14,15,20,21,18,19,11,10,27,28,22,16,26,24,25,23,1,2,7,8,6,9,5,3,4/E:(2,3,4)(6,7)(8,9)(12,13)(17,18)(20,21)(27,28)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,26.4,27.1,28.1/rA:52ClClO1O1N4NN2N2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5;s6s10;s5;s5;s5;s6;s6;s15;s16;s16;s18;s19;s7s20s21;s8;s1s23;s2s23;s9;s24s26;s25s26;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000116986 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H24Cl2N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 401.1415999999997 1 1 AuxInfo=1/0/N:17,12,13,14,15,20,21,18,19,11,10,27,28,22,16,26,24,25,23,1,2,7,8,6,9,5,3,4/E:(2,3,4)(6,7)(8,9)(12,13)(17,18)(20,21)(27,28)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,26.4,27.1,28.1/rA:52ClClO1O1N4NN2N2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5;s6s10;s5;s5;s5;s6;s6;s15;s16;s16;s18;s19;s7s20s21;s8;s1s23;s2s23;s9;s24s26;s25s26;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6058.inp" -scrdir="/scratch/" chk=000116986-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000116986 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 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 3 3 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000343 0.000065 0.102180 0.023835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.888961e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2747.1098162163 344 792 344 111 111 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C19H24Cl2N5O2(1+) 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 0 401.1415999999997 AuxInfo=1/0/N:17,12,13,14,15,20,21,18,19,11,10,27,28,22,16,26,24,25,23,1,2,7,8,6,9,5,3,4/E:(2,3,4)(6,7)(8,9)(12,13)(17,18)(20,21)(27,28)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,23.2,26.4,27.1,28.1/rA:52ClClO1O1N4NN2N2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5;s6s10;s5;s5;s5;s6;s6;s15;s16;s16;s18;s19;s7s20s21;s8;s1s23;s2s23;s9;s24s26;s25s26;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s19;s20;s21;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2862930 0.0491766 0.0462949 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= 25200 NPrTT= 125908 LenC2= 17917 LenP2D= 53151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.85D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 315 315 315 316 316 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2080.11928332255 -2080.31675319554 -0.197469872989 -2080.56032306248 -0.243569866939 -2080.52702641478 0.033296647696 -2080.62861690330 -0.101590488517 -2080.66923981710 -0.040622913803 -2080.66687763386 0.002362183237 -2080.66113498346 0.005742650404 -2080.66122236931 -0.000087385845 -2080.62843952830 0.032782841010 -2080.64471103081 -0.016271502509 -2080.67056496959 -0.025853938781 -2080.67250765376 -0.001942684175 -2080.67289890740 -0.000391253638 -2080.67291987378 -0.000020966386 -2080.67292235019 -0.000002476402 -2080.67292280806 -0.000000457874 -2080.67292284422 -0.000000036155 -2080.67292285728 -0.000000013062 -2080.67292285828 -0.000000001005 -2080.67292285847 -0.000000000182 -2080.67292285852 -0.000000000057 -2080.67292286 22 2.072553823245e+03 -1.036031114957e+04 3.459974587247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1781558156. IVT= 379046 IEndB= 379046 NGot= 2818572288 MDV= 1057545773 LenX= 1057545773 LenY= 1057426996 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1781194673. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 59340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.59D-14 1.00D-09 XBig12= 2.98D+03 4.11D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 4.90D+02 6.59D+00. 156 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 1.85D+00 1.56D-01. 156 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 2.60D-03 6.69D-03. 97 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 6.01D-07 8.89D-05. 20 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 1.12D-10 2.22D-06. 3 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 2.89D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 744 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 363.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 641.746 -52.612 253.466 24.481 35.057 194.002 1190.355 -146.623 522.260 58.845 143.210 378.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5788.800S 2017-08-28T22:51:20.000+02:00 -100.78098 -100.77993 -18.85649 -18.85647 -14.30240 -14.26803 -14.15681 -14.13330 -14.12766 -10.11782 -10.11681 -10.11563 -10.11500 -10.09744 -10.07058 -10.05933 -10.05707 -10.05601 -10.04809 -10.04584 -10.02663 -10.02065 -10.01281 -10.01025 -10.00974 -10.00862 -10.00843 -9.99482 -9.25976 -9.25879 -7.08592 -7.08508 -7.07186 -7.07098 -7.07090 -7.06981 -1.16656 -1.10079 -1.03498 -1.01204 -1.00378 -0.91506 -0.88719 -0.87012 -0.86680 -0.85202 -0.85045 -0.84895 -0.82878 -0.80673 -0.79089 -0.78494 -0.76502 -0.75515 -0.73875 -0.71921 -0.69943 -0.66770 -0.66021 -0.64743 -0.64315 -0.63880 -0.63322 -0.62203 -0.60476 -0.59721 -0.58124 -0.56666 -0.56334 -0.56095 -0.54792 -0.54125 -0.53771 -0.53182 -0.53096 -0.52937 -0.52916 -0.52591 -0.52017 -0.51382 -0.50585 -0.49499 -0.49087 -0.48840 -0.48492 -0.48064 -0.47354 -0.47256 -0.47221 -0.46433 -0.45142 -0.44693 -0.43886 -0.42853 -0.42126 -0.41750 -0.41028 -0.40102 -0.39076 -0.36703 -0.35551 -0.35019 -0.33790 -0.33643 -0.32381 -0.32041 -0.31204 -0.30155 -0.29450 -0.28538 -0.26122 -0.20994 -0.18416 -0.15586 -0.14494 -0.13312 -0.11638 -0.11262 -0.10359 -0.10029 -0.09849 -0.09723 -0.08780 -0.07493 -0.06654 -0.06393 -0.06092 -0.04006 -0.03305 -0.02804 -0.02509 -0.02103 -0.01461 -0.00637 0.00203 0.00332 0.00771 0.01017 0.01099 0.01239 0.01515 0.02308 0.04295 0.04539 0.05092 0.05286 0.05998 0.06354 0.07141 0.07333 0.07816 0.08111 0.08534 0.08788 0.09131 0.09767 0.10065 0.10712 0.11332 0.11856 0.12145 0.12403 0.12776 0.13345 0.13610 0.13978 0.15050 0.15240 0.15929 0.16284 0.17047 0.17828 0.18092 0.18246 0.18636 0.19366 0.19713 0.20003 0.20297 0.20959 0.22286 0.22473 0.23039 0.23970 0.24402 0.24653 0.25184 0.25470 0.25653 0.26257 0.26263 0.26775 0.27397 0.27458 0.28052 0.29044 0.29636 0.30173 0.30564 0.30806 0.31031 0.31429 0.31708 0.32113 0.32420 0.33210 0.33417 0.33839 0.34661 0.35161 0.35594 0.36367 0.37125 0.38367 0.39289 0.40556 0.41582 0.42521 0.44343 0.44763 0.45104 0.46534 0.46998 0.47708 0.48184 0.48789 0.49937 0.50728 0.51454 0.52173 0.52531 0.53851 0.54070 0.54827 0.55748 0.57080 0.58077 0.58803 0.59959 0.61381 0.61620 0.63028 0.63855 0.64540 0.65397 0.66527 0.66913 0.67418 0.68317 0.69630 0.70788 0.73678 0.75043 0.76057 0.76578 0.77076 0.77905 0.78923 0.80845 0.82939 0.83447 0.84305 0.85066 0.85710 0.86097 0.87259 0.87477 0.88600 0.89557 0.90225 0.90896 0.91498 0.92295 0.93863 0.94439 0.96401 0.97038 0.97432 0.98055 0.98820 0.99098 0.99539 1.00039 1.00862 1.02152 1.03955 1.04753 1.06487 1.07268 1.08195 1.09723 1.10774 1.13355 1.14832 1.15954 1.20279 1.21888 1.26277 1.28334 1.31583 1.32861 1.36904 1.39275 1.40495 1.42767 1.46883 1.49478 1.69953 5.80500 5.80868 5.83142 5.84255 5.84611 5.86665 8.72854 8.78937 22.15351 22.19202 22.30324 22.38596 22.39646 22.40324 22.40981 22.45604 22.46695 22.46988 22.47460 22.47514 22.52563 22.52700 22.55959 22.60313 22.62906 22.68003 22.68387 31.26964 31.28324 31.38239 31.43355 31.49055 41.39268 41.50311 217.62675 217.70109 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 Cl Cl O O 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 0.015742 0.001930 -0.188777 -0.189531 -0.106468 -0.161533 -0.046153 -0.107698 0.022187 -0.364571 -0.498071 -0.552865 -0.541739 -0.554653 -0.390242 0.477089 -0.641556 -0.354760 -0.328855 -0.355978 -0.302139 0.131567 0.478001 -0.197673 -0.258004 0.441883 -0.387171 -0.397431 0.273825 0.316226 0.251042 0.269007 0.275488 0.269017 0.266837 0.270100 0.266814 0.274933 0.271711 0.276149 0.266775 0.243483 0.211020 0.251050 0.214859 0.240506 0.246043 0.206061 0.271961 0.285792 0.318947 0.319824 1.00000 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 Cl Cl O O N N N N N C C C C C C C C C C C C C C C C C C C 0.015742 0.001930 -0.188777 -0.189531 -0.106468 -0.161533 -0.046153 -0.107698 0.022187 0.225480 0.021978 0.258477 0.270109 0.259982 0.064261 0.477089 0.064859 -0.108717 -0.122794 -0.084017 -0.016347 0.131567 0.478001 -0.197673 -0.258004 0.441883 -0.068224 -0.077607 1.00000 -1.39846069e+01 -2.57066874e+00 1.21300940e+00 6.41745806e+02 -5.26120583e+01 2.53465542e+02 2.44809025e+01 3.50567174e+01 1.94002437e+02 -13.6592 -6.4643 -0.0013 -0.0008 0.0016 3.3797 11.1263 13.3297 23.2256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.6230 12.9234 23.1220 25.3724 32.1157 50.6347 55.2659 57.2703 75.2640 88.0461 101.9035 110.9566 125.5978 139.8716 159.5825 167.2687 185.6682 193.3049 203.3071 205.4466 206.9175 226.5909 243.4494 252.3630 267.8909 286.9903 327.9717 339.1789 340.3413 343.9967 348.5533 366.7844 371.3558 411.9785 415.8478 425.3975 432.4969 441.1013 461.0662 477.7866 505.1039 512.4943 519.2726 541.2373 546.9574 570.4111 595.6041 631.5076 673.1959 699.7477 706.6432 729.8302 734.3920 747.5125 753.8501 784.2352 789.5647 796.9910 802.1814 831.8394 854.3076 858.1630 881.0112 894.6770 913.3156 922.3671 928.2884 937.2670 972.9220 978.3857 990.4110 998.3156 1023.5639 1043.5504 1043.8692 1048.1824 1078.6672 1097.4994 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