Gaussian 09 GINC-KIMIK2027 CBGUSER 000290145 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 425.2009999999997 0 1 AuxInfo=1/0/N:27,28,29,21,24,22,25,23,26,12,15,13,16,14,17,10,11,18,19,7,8,9,6,20,31,30,5,1,2,4,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(20,21,22)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.3,31.1/rA:52ClClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s7;s8;s9;s7;s8;s9;s10;s11;s4s18s19;s12;s13;s14;s15;s16;s17;s21s24;s22s25;s23s26;s3s4;s1s2s30;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s4;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29203.inp" -scrdir="/scratch/" chk=000290145.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 000290145 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R54 R55 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 31 31 31 30 20 30 51 6 7 8 9 10 11 12 15 13 16 14 17 18 32 19 33 21 34 22 35 23 36 24 37 25 38 26 39 20 40 20 41 27 42 28 43 29 44 27 45 28 46 29 47 48 49 50 31 52 1.768 1.7521 1.2092 1.4378 1.3995 1.0244 1.5323 1.5347 1.5345 1.5345 1.4056 1.4028 1.4035 1.4045 1.4044 1.4036 1.4035 1.4044 1.3929 1.0923 1.3956 1.093 1.3976 1.0901 1.3969 1.0904 1.3976 1.0902 1.3969 1.0905 1.3976 1.0901 1.397 1.0903 1.41 1.0876 1.4026 1.0955 1.3976 1.0888 1.3981 1.0889 1.3976 1.0888 1.3982 1.089 1.3976 1.0888 1.3981 1.089 1.0877 1.0877 1.0878 1.5434 1.1198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 30 6 6 6 7 7 8 5 5 10 5 5 12 5 5 13 5 5 14 6 6 18 6 6 19 7 7 21 8 8 22 9 9 23 7 7 24 8 8 25 9 9 26 10 10 20 11 11 20 4 4 18 12 12 27 13 13 28 14 14 29 15 15 27 16 16 28 17 17 29 21 21 24 22 22 25 23 23 26 3 3 4 1 1 1 2 2 30 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 30 51 51 7 8 9 8 9 9 10 11 11 12 15 15 13 16 16 14 17 17 18 32 32 19 33 33 21 34 34 22 35 35 23 36 36 24 37 37 25 38 38 26 39 39 20 40 40 20 41 41 18 19 19 27 42 42 28 43 43 29 44 44 27 45 45 28 46 46 29 47 47 24 48 48 25 49 49 26 50 50 4 31 31 2 30 52 30 52 52 125.0753 115.1163 119.641 101.5396 113.4973 113.5756 113.6529 113.5753 101.5451 120.2508 120.953 118.5854 120.7325 120.1656 118.9028 120.2309 120.6674 118.9078 120.6427 120.2453 118.9208 121.0629 119.9639 118.9719 121.2356 120.2132 118.5499 120.4558 120.3401 119.2026 120.4804 120.1556 119.3609 120.4447 120.3281 119.2248 120.4895 120.1733 119.3353 120.4559 120.3204 119.2188 120.476 120.219 119.3019 119.4934 119.5163 120.9892 119.4359 119.7696 120.7944 117.0825 122.7769 120.1323 120.3022 119.7151 119.982 120.268 119.7482 119.9824 120.2983 119.7092 119.9916 120.2663 119.7416 119.991 120.2942 119.7168 119.9875 120.2631 119.7449 119.991 119.5372 120.2467 120.2142 119.5424 120.216 120.2386 119.5461 120.2456 120.2062 124.7963 121.497 113.6295 107.9727 110.6347 108.9619 109.0336 109.1509 111.0228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 30 30 51 51 20 20 51 51 7 7 8 8 9 9 6 6 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 11 11 5 5 10 10 5 5 15 15 5 5 12 12 5 5 16 16 5 5 13 13 5 5 17 17 5 5 14 14 6 6 32 32 6 6 33 33 7 7 34 34 8 8 35 35 9 9 36 36 7 7 37 37 8 8 38 38 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 30 30 30 30 30 30 20 20 20 20 30 30 30 30 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 20 20 20 20 20 20 20 20 27 27 27 27 28 28 28 28 29 29 29 29 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 31 31 18 19 18 19 3 31 3 31 10 11 10 11 10 11 12 15 12 15 12 15 13 16 13 16 13 16 14 17 14 17 14 17 18 32 18 32 19 33 19 33 21 34 21 34 24 37 24 37 22 35 22 35 25 38 25 38 23 36 23 36 26 39 26 39 20 40 20 40 20 41 20 41 27 42 27 42 28 43 28 43 29 44 29 44 27 45 27 45 28 46 28 46 29 47 29 47 4 19 4 19 4 18 4 18 24 48 24 48 25 49 25 49 26 50 26 50 21 48 21 48 22 49 22 49 23 50 23 50 1 2 52 1 2 52 175.4176 -5.6311 0.1605 179.1118 1.9816 178.8159 177.0401 -6.1257 84.7661 -89.8838 -37.5955 147.7546 -152.9255 32.4246 -89.9017 84.9151 32.3526 -152.8306 147.7897 -37.3935 152.5343 -32.5812 37.1583 -147.9571 -85.1937 89.6908 -147.9369 37.1415 -32.5603 152.518 89.8452 -85.0764 -177.3723 2.2205 -2.5971 176.9957 177.3594 -2.2264 2.6223 -176.9635 177.259 -2.2902 2.3777 -177.1715 -177.264 2.2229 -2.353 177.134 177.4544 -1.8999 2.4805 -176.8738 -177.4278 1.7605 -2.4765 176.7118 -177.4533 1.9852 -2.4652 176.9733 177.4972 -1.8617 2.4887 -176.8702 1.0206 -179.3543 -178.5761 1.049 -1.0649 179.1009 178.5276 -1.3066 -0.8856 179.4304 178.6687 -1.0153 -0.8815 179.5438 178.4779 -1.0967 0.8668 -179.4761 -178.5779 1.0792 0.8341 -179.5324 -178.6571 0.9764 0.8749 -179.5715 -178.3223 1.2313 -0.9122 179.4272 178.4526 -1.2081 179.571 0.5905 -0.0484 -179.0289 -179.4906 -0.5702 0.3419 179.2623 -0.6669 179.8416 179.0163 -0.4753 -0.7553 179.8701 178.8183 -0.5562 0.7442 -179.7873 -178.9119 0.5566 0.6921 -179.8161 -178.9404 0.5513 0.7589 -179.8667 -178.7935 0.5809 -0.7213 179.81 178.9385 -0.5302 -131.7848 -13.1845 107.1044 51.264 169.8643 -69.8468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 312 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= 27966 NPrTT= 141427 LenC2= 22495 LenP2D= 68672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 4.23D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00233 0.00999 0.01080 0.01190 0.01342 0.01407 0.01557 0.01661 0.01771 0.01775 0.01786 0.01829 0.01976 0.02048 0.02052 0.02060 0.02067 0.02073 0.02081 0.02084 0.02087 0.02097 0.02104 0.02105 0.02107 0.02110 0.02113 0.02117 0.02117 0.02119 0.02119 0.02120 0.02120 0.02121 0.02122 0.02123 0.02123 0.02131 0.02186 0.02330 0.02411 0.02446 0.02522 0.03365 0.06128 0.07051 0.08237 0.08795 0.09660 0.13799 0.15680 0.15949 0.15976 0.15985 0.15995 0.15998 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16006 0.16006 0.16027 0.16056 0.16069 0.17359 0.18213 0.19075 0.21253 0.21989 0.22000 0.22000 0.22003 0.22011 0.22013 0.22036 0.22833 0.22960 0.23194 0.23440 0.23547 0.23963 0.24128 0.25037 0.25699 0.26841 0.27036 0.27446 0.27733 0.28845 0.29152 0.30517 0.31134 0.31654 0.32148 0.33578 0.34148 0.34579 0.34620 0.34764 0.34777 0.34831 0.34918 0.34932 0.34939 0.34946 0.34947 0.34953 0.34980 0.35034 0.35073 0.35078 0.35080 0.35109 0.35761 0.36667 0.41138 0.41469 0.41584 0.41591 0.41676 0.41841 0.41976 0.42208 0.43505 0.43959 0.44457 0.44696 0.45027 0.45238 0.45407 0.45527 0.45530 0.45593 0.45688 0.45900 0.46004 0.46016 0.46092 0.46101 0.46441 0.47588 0.51238 0.93248 RFO step: Lambda=-3.48173027D-07. 1 2 3 0.00252354 0.00000283 0.00000000 0.00000186 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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1.79929 2.08223 2.14563 2.04819 2.13772 2.08051 2.05818 2.07961 2.13898 2.05795 2.13829 2.07998 2.05827 2.11932 2.08846 2.07528 2.13231 2.08882 2.06205 2.11241 2.09243 2.07835 2.11596 2.08657 2.08051 2.11222 2.09250 2.07846 2.11565 2.08759 2.07982 2.11239 2.09429 2.07650 2.11585 2.08752 2.07967 2.09981 2.08820 2.09515 2.08485 2.10684 2.09148 2.04935 2.15225 2.08157 2.10192 2.08550 2.09576 2.09900 2.08790 2.09624 2.10208 2.08537 2.09572 2.09922 2.08765 2.09628 2.10198 2.08573 2.09545 2.09895 2.08784 2.09635 2.07868 2.10251 2.10196 2.07876 2.10221 2.10216 2.07864 2.10249 2.10201 2.21251 2.05240 2.01776 1.91443 1.97524 1.86583 1.91802 1.86160 1.92471 -3.12434 0.01272 -0.02285 3.11421 0.02309 -3.08282 -3.07845 0.09882 1.22295 -1.78705 -0.90301 2.37017 -2.93205 0.34113 -1.78237 1.23178 0.34275 -2.92629 2.37518 -0.89386 2.92435 -0.34353 0.90079 -2.36709 -1.23162 1.78368 -2.36941 0.89838 -0.34480 2.92299 1.78625 -1.22915 -3.04390 0.07998 -0.02661 3.09727 3.03630 -0.10243 0.02389 -3.11485 3.03899 -0.10253 0.02329 -3.11822 -3.04622 0.07811 -0.02627 3.09806 3.04842 -0.07460 0.02726 -3.09576 -3.04117 0.09444 -0.02438 3.11123 -3.04179 0.09729 -0.02490 3.11418 3.04992 -0.07287 0.02874 -3.09405 0.01132 -3.13917 -3.11269 0.02000 -0.00571 -3.14013 3.13307 -0.00135 -0.00598 3.13977 3.13554 -0.00190 -0.01193 3.14033 3.11116 -0.01977 0.00546 -3.14084 -3.13363 0.00324 0.01187 -3.13933 -3.11254 0.01944 0.00625 3.14123 -3.12942 0.00556 -0.01308 3.13808 3.10980 -0.02223 -3.13819 0.00775 0.01234 -3.12491 3.13571 -0.01050 -0.01300 3.12398 -0.00907 -3.14108 3.12835 -0.00366 -0.00694 -3.13733 3.12394 -0.00646 0.01088 -3.14079 -3.12597 0.00555 0.00615 3.13817 -3.12579 0.00623 0.00974 3.14014 -3.12520 0.00520 -0.00711 -3.13864 3.12487 -0.00665 2.45069 -1.68574 0.36167 -0.72316 1.42361 -2.81218 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000024 0.009453 0.002523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.387799e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 31 31 31 30 20 30 51 6 7 8 9 10 11 12 15 13 16 14 17 18 32 19 33 21 34 22 35 23 36 24 37 25 38 26 39 20 40 20 41 27 42 28 43 29 44 27 45 28 46 29 47 48 49 50 31 52 1.8861 1.8756 1.2672 1.4251 1.376 1.0259 1.5584 1.5612 1.5605 1.5606 1.4218 1.4156 1.4169 1.4215 1.4214 1.4169 1.4167 1.4213 1.4033 1.0949 1.4111 1.0939 1.4142 1.0945 1.4094 1.0957 1.4141 1.0943 1.4095 1.0958 1.4142 1.0945 1.4095 1.0958 1.4204 1.0976 1.4165 1.0914 1.4116 1.096 1.4149 1.0959 1.4116 1.096 1.4149 1.0959 1.4115 1.096 1.4149 1.0959 1.0957 1.0957 1.0957 1.5363 1.0954 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 30 6 6 6 7 7 8 5 5 10 5 5 12 5 5 13 5 5 14 6 6 18 6 6 19 7 7 21 8 8 22 9 9 23 7 7 24 8 8 25 9 9 26 10 10 20 11 11 20 4 4 18 12 12 27 13 13 28 14 14 29 15 15 27 16 16 28 17 17 29 21 21 24 22 22 25 23 23 26 3 3 4 1 1 1 2 2 30 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 30 51 51 7 8 9 8 9 9 10 11 11 12 15 15 13 16 16 14 17 17 18 32 32 19 33 33 21 34 34 22 35 35 23 36 36 24 37 37 25 38 38 26 39 39 20 40 40 20 41 41 18 19 19 27 42 42 28 43 43 29 44 44 27 45 45 28 46 46 29 47 47 24 48 48 25 49 49 26 50 50 4 31 31 2 30 52 30 52 52 128.1144 115.9982 115.8513 102.7934 112.7743 112.7485 112.8405 112.9483 103.1026 119.275 122.9638 117.3494 122.5023 119.1831 117.9246 119.1311 122.5796 117.9089 122.5322 119.1615 117.9269 121.4291 119.6575 118.9058 122.1739 119.6807 118.1452 121.0317 119.8878 119.0806 121.2379 119.5492 119.2042 121.0227 119.8916 119.0854 121.2185 119.6067 119.1673 121.0321 119.9952 118.9718 121.2315 119.6045 119.1553 120.3094 119.6449 120.0437 119.4536 120.7166 119.8285 117.4215 123.3125 119.2654 120.4318 119.4906 120.0771 120.2636 119.6281 120.1055 120.4416 119.4825 120.0754 120.2763 119.6143 120.1071 120.4356 119.5033 120.06 120.2604 119.6247 120.1125 119.0994 120.4649 120.4333 119.1029 120.448 120.4458 119.0961 120.4646 120.4367 126.7539 117.5965 115.6176 109.6787 113.2084 106.931 109.8723 106.6367 110.2707 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 30 30 51 51 20 20 51 51 7 7 8 8 9 9 6 6 8 8 9 9 6 6 7 7 9 9 6 6 7 7 8 8 5 5 11 11 5 5 10 10 5 5 15 15 5 5 12 12 5 5 16 16 5 5 13 13 5 5 17 17 5 5 14 14 6 6 32 32 6 6 33 33 7 7 34 34 8 8 35 35 9 9 36 36 7 7 37 37 8 8 38 38 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 30 30 30 30 30 20 20 20 20 30 30 30 30 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 20 20 20 20 20 20 20 20 27 27 27 27 28 28 28 28 29 29 29 29 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 31 18 19 18 19 3 31 3 31 10 11 10 11 10 11 12 15 12 15 12 15 13 16 13 16 13 16 14 17 14 17 14 17 18 32 18 32 19 33 19 33 21 34 21 34 24 37 24 37 22 35 22 35 25 38 25 38 23 36 23 36 26 39 26 39 20 40 20 40 20 41 20 41 27 42 27 42 28 43 28 43 29 44 29 44 27 45 27 45 28 46 28 46 29 47 29 47 4 19 4 19 4 18 4 18 24 48 24 48 25 49 25 49 26 50 26 50 21 48 21 48 22 49 22 49 23 50 23 50 1 2 52 1 2 -179.0176 0.6883 -1.3114 178.3945 1.314 -176.5634 -176.3951 5.7275 69.9536 -102.4796 -51.852 135.7149 -168.1245 19.4424 -102.2544 70.4245 19.5062 -167.8149 135.9592 -51.3619 167.6806 -19.5513 51.741 -135.4909 -70.428 102.3401 -135.6176 51.604 -19.623 167.5986 102.4736 -70.3048 -174.4104 4.5772 -1.5559 177.4318 173.9646 -5.8525 1.3949 -178.4222 174.1144 -5.8706 1.348 -178.6369 -174.5341 4.4629 -1.5205 177.4765 174.6731 -4.2494 1.5674 -177.3552 -174.2461 5.388 -1.3942 178.2399 -174.2877 5.5407 -1.4247 178.4036 174.7673 -4.1469 1.6566 -177.2576 0.6634 -179.8476 -178.3317 1.1573 -0.3312 -179.9234 179.4886 -0.1036 -0.3435 179.8995 179.6416 -0.1154 -0.6884 179.9276 178.2378 -1.1462 0.3021 -179.9691 -179.5275 0.2013 0.6842 -179.8673 -178.3171 1.1314 0.3466 179.9668 -179.2911 0.329 -0.7615 179.7958 178.1575 -1.2853 -179.8296 0.4522 0.6835 -179.0348 179.6841 -0.6152 -0.72 178.9807 -0.5295 -179.9669 179.2261 -0.2113 -0.4011 -179.7445 178.9799 -0.3635 0.6315 -179.9502 -179.0958 0.3226 0.3609 179.7984 -179.0848 0.3527 0.5702 179.9136 -179.0478 0.2956 -0.4043 -179.8228 179.0357 -0.3828 140.708 -96.2965 20.9631 -41.2109 81.7846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 425.2009999999997 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0.00010 0.00036 -0.00011 0.00014 0.00004 0.00006 0.00005 0.00003 -0.00001 0.00004 -0.00001 0.00002 0.00011 0.00002 0.00006 -0.00001 0.00007 0.00003 0.00114 0.00154 -0.00034 0.00028 -0.00074 0.00227 0.00179 0.00137 -0.01862 -0.01672 -0.02413 -0.00264 -0.00186 0.00027 0.00034 0.00123 0.00047 -0.00161 -0.00037 0.00049 -0.00006 -0.00006 0.00064 -0.00006 0.00306 0.00747 0.00928 0.01559 0.00558 0.00617 0.00607 -0.00572 0.00087 0.01837 0.00321 -0.03315 -0.02694 -0.00868 0.00653 0.01305 -0.05032 -0.00137 -0.00198 0.01979 0.00631 0.00332 0.00743 0.00783 -0.00984 -0.00935 0.03345 0.01513 -0.02808 0.00993 -0.00181 0.00093 -0.01052 0.01364 0.00071 0.01893 -0.01003 -0.01772 0.00551 -0.00169 0.01824 -0.00411 -0.08062 0.01945 -0.02969 0.08812 0.09568 -0.07567 -0.00718 -0.09423 0.14360 -0.07587 0.01793 0.01690 -0.07407 -0.01054 -0.00743 -0.00050 -0.00479 -0.00326 0.03286 0.16444 0.03487 0.01920 -0.00057 0.00150 -0.00897 -0.22856 0.02490 -0.03234 -0.17057 -0.55624 0.09846 -0.10162 -0.16003 0.20099 0.43108 -0.03402 0.19697 1.10909 -0.30475 -0.00607 -0.35600 0.22674 -0.80715 0.56302 0.39449 0.36869 -0.06370 0.21288 -0.17521 0.10291 -0.12823 0.15599 0.31868 -0.39551 0.02368 0.79486 -0.14635 0.04917 0.04516 0.13069 -0.13633 0.11714 0.17719 0.11289 0.04899 0.03264 -0.02900 -0.06669 0.01410 -0.09553 0.09020 -0.21358 0.04113 -0.09801 0.48886 0.17387 0.19977 -0.40010 0.19002 0.11305 0.36289 -0.47506 -0.74908 -0.24587 0.62449 0.62129 -0.27403 1.04897 0.17185 0.39405 0.24563 -0.00813 0.03282 -0.36238 0.13934 0.30073 -0.00693 -0.05682 0.35566 0.00712 -0.33375 0.07032 0.30049 0.11424 -0.15390 0.04417 -0.38731 -0.06984 -0.03917 -0.39812 -0.15636 -0.02421 0.22275 0.34253 0.08874 -0.04221 -0.02366 0.04841 0.07054 0.15316 0.04374 -0.11427 -0.32440 0.29499 0.28450 -0.01467 -0.07388 -0.10754 -0.11087 0.15111 0.02630 0.09742 0.13160 0.12016 0.21032 0.26429 -0.03628 -0.30021 -0.13077 -0.23801 -0.16930 -0.16615 0.16009 -0.25830 0.10937 -0.14582 0.10605 0.05062 0.08088 0.03431 -0.05593 0.13797 -0.29317 0.07445 -0.10511 -0.50077 -0.16293 -0.08716 0.28261 0.26785 -0.19953 0.28456 -0.11355 -0.61603 -0.18097 -0.04605 -0.28897 -0.10244 0.13626 0.09678 0.54898 -0.03243 0.00782 -0.35420 -0.02392 -1.18925 -0.33882 -0.07741 -0.21070 -0.09686 -0.85641 0.20454 0.16101 -0.94283 -0.25532 -0.12302 -0.15578 0.13750 0.41734 0.59408 -0.01071 -0.03972 0.33152 -0.59941 -0.75602 -0.65522 0.26903 -0.20915 0.37924 1.08257 0.31763 -0.53035 -0.26761 -0.19723 0.06283 -0.03781 -0.13222 0.22859 0.47343 -1.29815 0.01171 -0.86600 1.58593 0.18902 -0.27222 -0.13357 0.28070 0.06129 0.25724 0.40243 0.13084 -0.03002 -0.04953 -0.20837 0.07710 -0.20241 0.00168 0.08662 0.04449 -0.06843 -0.04559 0.03567 -0.15862 0.11367 -0.13833 -0.19643 -0.08170 -0.00967 -0.12915 -0.05977 -0.03517 -0.08085 -0.00239 -0.12721 0.00933 -0.10715 0.00255 0.00042 -0.00150 0.00163 0.00205 0.00390 0.00992 -0.00080 0.00076 0.00025 0.00059 0.00238 -0.00012 -0.00390 -0.00070 0.00952 -0.00096 -0.00100 0.00236 -0.00425 -0.00565 -0.00330 0.00550 -0.02528 -0.01197 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 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 2.0526 -1.4717 2.9020 3.8472 -202.5055 -185.0877 -182.0775 5.3708 -14.4892 -0.9931 -12.6153 4.8026 7.8127 5.3708 -14.4892 -0.9931 452.7064 -52.7932 -38.3581 104.1818 -85.3678 64.0912 135.7152 3.2584 -15.3370 13.0781 -18368.5181 -3298.2809 -3403.2006 431.6090 40.5231 -105.9966 -7.1887 199.3894 -40.6631 -3479.4427 -3388.0653 -1019.0905 -62.0534 120.0239 77.9328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.2009999999997 AuxInfo=1/0/N:27,28,29,21,24,22,25,23,26,12,15,13,16,14,17,10,11,18,19,7,8,9,6,20,31,30,5,1,2,4,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(20,21,22)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.3,31.1/rA:52ClClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s7;s8;s9;s7;s8;s9;s10;s11;s4s18s19;s12;s13;s14;s15;s16;s17;s21s24;s22s25;s23s26;s3s4;s1s2s30;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s4;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1953370 0.0626669 0.0607249 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= 343 343 344 344 346 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 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= 27966 NPrTT= 141427 LenC2= 22413 LenP2D= 67992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 4.61D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 342 342 342 342 342 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2089.33679117287 -2089.18435702846 0.152434144415 -2089.52603264419 -0.341675615732 -2089.72999257092 -0.203959926733 -2089.79248340033 -0.062490829408 -2089.80124367990 -0.008760279571 -2089.80199996152 -0.000756281621 -2089.80230444205 -0.000304480529 -2089.80234407468 -0.000039632628 -2089.80234502535 -0.000000950676 -2089.80291078578 -0.000565760427 -2089.80293517314 -0.000024387355 -2089.80292901779 0.000006155347 -2089.80293585534 -0.000006837554 -2089.80293609641 -0.000000241070 -2089.80293609994 -0.000000003532 -2089.80293610062 -0.000000000676 -2089.80293610060 0.000000000019 -2089.80293610061 -0.000000000005 -2089.80293610 19 2.082811210321e+03 -1.119570669003e+04 3.878363079445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429342 IEndB= 429342 NGot= 939524096 MDV= 939247187 LenX= 939247187 LenY= 939111322 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. 8.07556951e-01 -5.79023899e-01 1.14172219e+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 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002976433 0.024346787 0.046840567 -0.032713853 0.002521939 -0.034926588 0.010330593 0.008239140 -0.070770691 0.003514177 0.001103619 -0.006049815 0.000307905 0.000371211 0.000128363 0.005185336 0.006831537 -0.000922756 0.005665601 0.006503411 -0.000821048 -0.005014103 -0.006983417 0.001058823 -0.005287324 -0.006713103 0.000161746 0.003076383 -0.001343464 0.006948040 0.001569474 -0.000930135 -0.004324855 -0.000570562 0.000534058 0.006262855 0.004377315 -0.003332797 -0.002545858 0.005233938 -0.003558708 0.000696624 -0.002537617 0.001028447 -0.005562001 -0.004671590 0.003932749 -0.000946153 -0.003798358 0.003640528 0.002600024 -0.001164529 -0.001314073 -0.000442868 -0.005504094 -0.000868644 -0.015198360 -0.019078383 -0.001804878 0.008189521 0.001191311 -0.003908104 0.008462251 0.009004870 -0.002795783 0.000615958 0.008201149 -0.003007416 -0.003528880 -0.001929590 -0.003709483 -0.008557765 -0.004446680 0.007741767 0.003036237 -0.004976787 0.008125317 -0.001082716 0.002319584 -0.010439101 -0.000357764 0.005205017 0.005151749 0.007761504 0.002798192 0.005374278 -0.008871799 0.004194678 -0.012695887 0.069418863 0.017202185 -0.034592046 -0.002576435 0.000688136 0.000822392 0.000884508 0.000131982 0.000971322 -0.000312648 0.001101553 0.001734917 0.002177605 0.000880884 -0.002516556 -0.000768117 0.000566123 -0.002751308 0.000482598 0.000035521 0.001505933 -0.002368502 -0.003039534 0.000059873 -0.000070793 -0.002803410 0.000383610 0.001036010 -0.003507553 -0.000696389 0.005518860 0.001701417 -0.000266772 0.004495890 0.000949421 -0.002416516 0.004215870 0.004612723 -0.001198796 0.000888757 0.004058443 -0.001385968 -0.002325502 -0.000569504 -0.002332665 -0.004110904 -0.002009800 0.003967388 0.002057780 -0.002264431 0.003970025 -0.001171514 0.001022886 -0.005489800 -0.000131593 0.002806718 0.002836883 0.003882680 0.001661237 0.002769215 -0.004470020 -0.002972226 0.001355886 -0.001925863 0.002241610 0.011227828 -0.002680128 0.070770691 0.011185393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2089.83318996949 -2089.83351819792 -0.000328228429 -2089.83352375977 -0.000005561850 -2089.83374092339 -0.000217163619 -2089.83375292349 -0.000012000107 -2089.83374535343 0.000007570063 -2089.83375555674 -0.000010203312 -2089.83375623563 -0.000000678883 -2089.83375623924 -0.000000003613 -2089.83375623964 -0.000000000398 -2089.83375623981 -0.000000000176 -2089.83375623993 -0.000000000121 -2089.83375624 12 2.081202342267e+03 -1.111316233515e+04 3.837901968951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429342 IEndB= 429342 NGot= 939524096 MDV= 939247187 LenX= 939247187 LenY= 939111322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727626 -100.722238 -18.770491 -14.068411 -10.038978 -10.036840 -9.967535 -9.945455 -9.924804 -9.921476 -9.921196 -9.921067 -9.920060 -9.914491 -9.911159 -9.910604 -9.908046 -9.907912 -9.907776 -9.907643 -9.907512 -9.907366 -9.906613 -9.906405 -9.906147 -9.904780 -9.904586 -9.904500 -9.904359 -9.903501 -9.903173 -9.206246 -9.200734 -7.032104 -7.027118 -7.018339 -7.018194 -7.012813 -7.012188 -0.983217 -0.891355 -0.829923 -0.806708 -0.780944 -0.775175 -0.773786 -0.763339 -0.736527 -0.695408 -0.689761 -0.680391 -0.678279 -0.673933 -0.671743 -0.669449 -0.649581 -0.617860 -0.589196 -0.570950 -0.554699 -0.552105 -0.542384 -0.539286 -0.534242 -0.528590 -0.510770 -0.507345 -0.470914 -0.466623 -0.463648 -0.458989 -0.440834 -0.434596 -0.423108 -0.420670 -0.416116 -0.406276 -0.402990 -0.400389 -0.398202 -0.394632 -0.392089 -0.387045 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20.497571 20.497763 20.497842 20.498546 2.450810 2.134846 2.350485 1.436882 1.568998 1.490929 1.491665 3.170060 1.543326 1.771745 1.593401 1.583110 1.599239 1.634593 1.649932 1.658176 2.103449 1.707823 1.577430 1.511926 1.423076 1.453802 1.493596 1.517063 1.516093 1.612107 1.444016 1.276832 1.061330 1.353089 1.107375 1.266768 1.628591 1.493977 1.680237 1.382719 1.357682 1.350638 1.383540 1.343083 1.301613 1.423045 1.268016 1.600384 1.498696 1.794033 1.390673 1.221673 1.240475 1.395374 1.365241 1.256881 1.402358 1.149715 1.087340 1.118254 1.299937 1.337930 1.520844 2.090087 1.397048 1.393584 2.327715 1.569015 1.465122 2.276472 1.810951 2.365906 1.157530 1.187815 2.451585 1.135134 1.132759 1.316997 1.173957 1.272344 1.504647 2.315235 2.795283 1.394722 1.383592 1.540258 1.360237 1.400163 1.639084 1.504876 1.518946 2.320626 1.448678 1.340312 1.589025 1.250613 1.697060 1.273559 1.332361 1.602928 1.532289 1.515912 1.387909 1.177972 1.629946 1.214928 1.198135 1.216380 1.193039 1.234722 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2.657155 2.369841 2.957741 2.694601 2.683847 2.670698 2.559615 2.670887 2.601531 2.741260 2.681328 2.544224 2.270210 2.777237 2.403175 2.567090 2.821019 2.644635 2.618281 2.726437 2.943090 2.811896 2.798006 2.837306 2.816427 2.895025 2.906365 2.882987 2.925219 2.888282 2.594500 2.861928 2.866706 2.818137 2.881689 3.019134 2.887741 2.912171 2.976024 3.301313 2.901044 3.102957 2.951922 3.002793 3.058866 3.058418 2.806016 2.633124 2.729381 2.619408 2.861915 2.857484 2.661999 2.732941 2.644031 2.702353 2.670536 2.672354 2.680508 2.795946 3.107641 2.798460 3.021345 3.078394 3.180591 3.052349 3.110139 3.656549 3.150949 3.013150 3.019721 2.982777 4.905838 16.521515 16.522755 16.551922 16.521906 16.520198 16.576913 34.766034 34.762108 57.408579 57.407152 57.405741 57.407891 57.406980 57.382135 57.408655 57.408563 57.406933 57.411182 57.407584 57.407324 57.401408 57.401963 57.392773 57.393324 57.398396 57.398695 57.400327 57.405545 57.403067 57.402396 57.377265 57.382170 57.400959 57.390534 57.395586 80.072006 105.845461 561.703592 561.764456 2.081202342267D+03 PT27282.200S 2018-04-12T17:54:45.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 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 0.74384 1.22402 0.97415 1.01160 1.08774 0.91322 1.80267 1.79496 1.79079 0.22726 0.22769 0.22812 0.92275 0.82796 0.77303 0.95744 0.75478 0.66205 0.74384 1.22401 0.97429 1.01116 1.09300 0.90487 1.79358 1.80182 1.79287 0.22779 0.22710 0.22783 0.81047 0.91523 0.80128 0.73160 0.90576 0.68501 1.13245 0.85921 0.97461 0.83914 1.32065 1.01471 1.07683 0.41228 0.35901 0.19297 1.15915 0.83112 0.82170 0.75750 0.96343 1.16043 0.99025 0.14304 0.48267 0.15789 1.17423 0.81355 0.71338 0.68343 0.87744 0.87559 0.88657 -0.02615 -0.02052 -0.02882 1.17433 0.81368 0.74316 0.46631 0.89297 0.78153 0.93082 -0.10993 0.25227 -0.30415 1.17435 0.81368 0.74488 0.45778 0.77729 0.89077 0.93110 0.22435 -0.09331 -0.23928 1.17435 0.81368 0.74487 0.45798 0.90875 0.87118 0.81954 -0.15171 -0.02933 0.07151 1.17435 0.81368 0.74481 0.45681 0.88079 0.87947 0.83977 -0.06799 -0.05298 0.00870 1.17432 0.81392 0.75025 0.54790 0.93526 0.76509 0.93883 0.02834 0.21284 0.17458 1.17433 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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 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0.91047 0.84404 0.81959 -0.18424 0.03003 0.04378 1.17440 0.81378 0.74547 0.47463 0.84393 0.89056 0.84043 0.02822 -0.11878 -0.02136 1.17435 0.81394 0.75121 0.55380 0.92842 0.76737 0.92679 0.02564 0.21264 0.17674 1.17436 0.81391 0.74878 0.59965 0.92133 0.76437 0.93502 0.01677 0.22756 0.20361 1.17436 0.81398 0.75005 0.57269 0.78568 0.92674 0.90870 0.22068 0.03482 0.21358 1.17436 0.81396 0.75134 0.55369 0.91519 0.85732 0.84826 0.09547 0.18765 0.15790 1.17436 0.81398 0.75013 0.57347 0.83572 0.91848 0.86699 0.17255 0.21263 0.08491 1.17436 0.81396 0.75126 0.55409 0.78768 0.92370 0.90946 0.22450 0.00141 0.21644 1.17436 0.81398 0.74991 0.57259 0.94230 0.84244 0.83644 0.21712 0.12201 0.13141 1.17436 0.81396 0.75111 0.55404 0.84765 0.89264 0.88108 0.22570 0.10085 0.11398 1.17432 0.81405 0.74332 0.59035 0.92725 0.79665 0.90887 0.16358 0.25633 0.13032 1.17434 0.81400 0.74766 0.58459 0.93811 0.77055 0.92010 0.10159 0.23427 0.10952 1.17437 0.81406 0.76358 0.32278 0.80025 0.82426 0.95198 -0.11497 0.17708 -0.21210 1.17441 0.81411 0.75336 0.54117 0.77978 0.91783 0.90889 0.23864 0.02210 0.10806 1.17440 0.81410 0.75311 0.54339 0.93563 0.83845 0.83414 0.15930 0.08762 0.12106 1.17441 0.81411 0.75344 0.54124 0.84434 0.89126 0.87095 0.20087 0.02120 0.14563 1.17440 0.81410 0.75312 0.54390 0.77980 0.92332 0.90511 0.21409 0.05567 0.09843 1.17441 0.81411 0.75341 0.54081 0.91575 0.85236 0.83839 -0.01360 0.19354 0.18839 1.17440 0.81410 0.75315 0.54370 0.83185 0.91003 0.86638 0.11763 0.17203 0.07784 1.17442 0.81415 0.75431 0.54640 0.77782 0.93643 0.88948 0.20687 0.13939 0.00901 1.17442 0.81415 0.75432 0.54619 0.91476 0.84738 0.84171 0.02146 0.15162 0.18249 1.17442 0.81415 0.75438 0.54636 0.83349 0.89239 0.87786 0.13287 0.05742 0.16478 1.17448 0.81422 0.78811 0.20358 0.87504 0.77401 0.85231 -0.01651 0.16140 0.03064 1.17473 0.81366 0.72886 1.00182 0.94298 0.70360 0.82501 0.21065 0.10485 0.21962 0.51613 0.22766 0.51455 0.21753 0.51565 0.22111 0.51683 0.23184 0.51575 0.22102 0.51678 0.23099 0.51610 0.22388 0.51701 0.23318 0.51505 0.25823 0.50674 0.19101 0.51640 0.25775 0.51638 0.25670 0.51638 0.25793 0.51630 0.25597 0.51639 0.25790 0.51632 0.25632 0.51587 0.25493 0.51588 0.25506 0.51587 0.25497 0.48800 0.18515 0.50188 0.13787 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 N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.001811 0.035586 -0.230029 -0.406917 0.031870 0.358298 0.324263 0.326986 0.328706 -0.330903 -0.405366 -0.401278 -0.355143 -0.403223 -0.356853 -0.402558 -0.355377 -0.505034 -0.394720 0.498702 -0.258351 -0.261206 -0.257432 -0.261946 -0.257561 -0.261117 -0.248276 -0.248478 -0.248102 0.342711 -0.725784 0.256204 0.267920 0.263233 0.251332 0.263223 0.252226 0.260018 0.249814 0.226721 0.302246 0.225850 0.226920 0.225691 0.227729 0.225715 0.227365 0.229205 0.229058 0.229159 0.326850 0.360245 0.00000 9.46927836e-01 -3.17365397e-01 6.50916826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4069 -0.8067 1.6545 3.0300 -199.9894 -185.9140 -184.7465 2.0748 -5.0413 0.8130 -9.7728 4.3026 5.4701 2.0748 -5.0413 0.8130 392.3721 -10.7188 -91.2975 120.8645 -28.6462 -23.1764 142.9645 18.1098 -31.5646 -2.4730 -17471.0739 -3691.3520 -3438.2322 -164.3972 966.5684 -501.5211 100.2282 569.3676 69.0037 -3605.4523 -3414.2661 -1086.9328 88.3945 277.8889 -37.2545 0 -2089.8337562 6.399E-9 3.559E-5 -7.2658026,3.1988944,4.0669082,1.5425836,-3.7480771,0.6044381 C01 [X(C27H21Cl2N1O1)] 0.9469278 -0.3173654 0.6509168 @ 0.000011130 -0.000082619 0.000030839 0.000057445 -0.000183262 -0.000072817 -0.000048547 -0.000036475 -0.000011943 0.000001179 -0.000006767 0.000023269 0.000009763 0.000024415 -0.000011452 -0.000002710 -0.000054062 0.000048409 -0.000041708 -0.000024780 0.000021955 0.000027464 -0.000013799 -0.000034950 -0.000014877 0.000047482 0.000005980 -0.000008761 0.000043890 -0.000009630 0.000029570 0.000014359 0.000009015 0.000003762 0.000003853 -0.000017107 -0.000007891 -0.000000114 0.000015618 0.000022861 0.000008545 0.000004367 0.000019489 -0.000019312 -0.000003165 0.000003992 0.000011361 -0.000013209 -0.000012713 -0.000027000 -0.000000877 -0.000018833 0.000000834 -0.000011551 0.000027442 0.000019262 -0.000033262 0.000035942 -0.000044302 0.000041251 -0.000004980 0.000011611 -0.000008984 -0.000009635 0.000000223 0.000008376 -0.000010636 -0.000003668 0.000013069 0.000009764 0.000015492 -0.000002354 -0.000004901 -0.000020370 -0.000005995 0.000013424 -0.000007868 0.000001261 -0.000010616 0.000007653 -0.000002573 0.000003531 -0.000004629 -0.000019665 -0.000015308 0.000004692 0.000016155 0.000035500 0.000034869 0.000008940 -0.000081118 0.000310723 0.000022148 -0.000005727 0.000005285 -0.000004963 0.000015370 0.000033487 -0.000009366 0.000009617 0.000005316 -0.000002018 -0.000002010 -0.000006846 0.000009700 -0.000014290 -0.000008550 -0.000012331 0.000014835 -0.000003844 -0.000002388 -0.000013290 -0.000016124 0.000010407 -0.000011478 -0.000006990 -0.000003832 0.000002247 -0.000005610 -0.000011613 0.000024893 -0.000002811 0.000010989 0.000000925 0.000005155 -0.000007968 -0.000005941 0.000000857 -0.000000860 -0.000005742 0.000003407 0.000004372 -0.000000547 0.000005350 0.000000336 0.000000205 -0.000007119 0.000001051 0.000002086 -0.000002180 0.000003548 0.000002055 0.000007742 -0.000006254 -0.000005438 -0.000010337 0.000001783 -0.000003027 0.000000027 0.000007809 -0.000013982 0.000007853 -0.000000859 -0.000009784 -0.000034305 0.000001342 425.2009999999997 AuxInfo=1/0/N:27,28,29,21,24,22,25,23,26,12,15,13,16,14,17,10,11,18,19,7,8,9,6,20,31,30,5,1,2,4,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(20,21,22)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.3,31.1/rA:52ClClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s7;s8;s9;s7;s8;s9;s10;s11;s4s18s19;s12;s13;s14;s15;s16;s17;s21s24;s22s25;s23s26;s3s4;s1s2s30;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s4;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000290145 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C27H21Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 425.2009999999997 0 1 AuxInfo=1/0/N:27,28,29,21,24,22,25,23,26,12,15,13,16,14,17,10,11,18,19,7,8,9,6,20,31,30,5,1,2,4,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(20,21,22)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.3,31.1/rA:52ClClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s7;s8;s9;s7;s8;s9;s10;s11;s4s18s19;s12;s13;s14;s15;s16;s17;s21s24;s22s25;s23s26;s3s4;s1s2s30;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s4;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30502.inp" -scrdir="/scratch/" chk=000290145-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 000290145 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000244 0.000053 0.078272 0.023690 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.253535e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3104.2242507910 368 852 368 116 116 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 C27H21Cl2NO 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 0 425.2009999999997 AuxInfo=1/0/N:27,28,29,21,24,22,25,23,26,12,15,13,16,14,17,10,11,18,19,7,8,9,6,20,31,30,5,1,2,4,3/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(20,21,22)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.3,31.1/rA:52ClClO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s6;s7;s8;s9;s7;s8;s9;s10;s11;s4s18s19;s12;s13;s14;s15;s16;s17;s21s24;s22s25;s23s26;s3s4;s1s2s30;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s29;s4;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1953370 0.0626669 0.0607249 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= 27966 NPrTT= 141427 LenC2= 22413 LenP2D= 67992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 4.61D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 342 342 342 342 342 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2089.38403770985 -2088.81924029240 0.564797417457 -2089.40135021181 -0.582109919415 -2089.74564107541 -0.344290863599 -2089.79421550293 -0.048574427517 -2089.83064317252 -0.036427669589 -2089.83297215022 -0.002328977707 -2089.83345862313 -0.000486472903 -2089.83355085951 -0.000092236381 -2089.83356693642 -0.000016076918 -2089.83365706401 -0.000090127582 -2089.83365807224 -0.000001008236 -2089.83364132893 0.000016743308 -2089.83367964667 -0.000038317734 -2089.83368077811 -0.000001131441 -2089.83368080669 -0.000000028579 -2089.83368080974 -0.000000003050 -2089.83368080995 -0.000000000211 -2089.83368081007 -0.000000000118 -2089.83368081 19 2.081202852254e+03 -1.111316342763e+04 3.837902643776e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 429946 IEndB= 429946 NGot= 939524096 MDV= 939246583 LenX= 939246583 LenY= 939110718 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= 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= 939523204 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= 690000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.92D-14 1.00D-09 XBig12= 7.39D+02 1.51D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.92D-14 1.00D-09 XBig12= 2.05D+02 2.32D+00. 156 vectors produced by pass 2 Test12= 2.92D-14 1.00D-09 XBig12= 9.01D-01 8.66D-02. 156 vectors produced by pass 3 Test12= 2.92D-14 1.00D-09 XBig12= 7.04D-04 2.37D-03. 128 vectors produced by pass 4 Test12= 2.92D-14 1.00D-09 XBig12= 2.13D-07 4.91D-05. 21 vectors produced by pass 5 Test12= 2.92D-14 1.00D-09 XBig12= 1.87D-11 3.47D-07. 3 vectors produced by pass 6 Test12= 2.92D-14 1.00D-09 XBig12= 7.31D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 776 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.871 -15.366 300.945 -0.620 4.529 297.313 629.373 -60.856 572.467 -4.606 29.112 624.723 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14629S 2018-04-12T18:56:03.000+02:00 -100.72763 -100.72223 -18.77049 -14.06841 -10.03898 -10.03684 -9.96753 -9.94546 -9.92481 -9.92147 -9.92120 -9.92105 -9.92005 -9.91448 -9.91115 -9.91060 -9.90804 -9.90790 -9.90777 -9.90763 -9.90750 -9.90735 -9.90661 -9.90640 -9.90614 -9.90476 -9.90457 -9.90450 -9.90434 -9.90349 -9.90318 -9.20625 -9.20073 -7.03211 -7.02711 -7.01835 -7.01820 -7.01280 -7.01218 -0.98322 -0.89135 -0.82992 -0.80671 -0.78094 -0.77517 -0.77379 -0.76334 -0.73652 -0.69541 -0.68976 -0.68039 -0.67828 -0.67393 -0.67174 -0.66945 -0.64958 -0.61786 -0.58919 -0.57095 -0.55469 -0.55210 -0.54238 -0.53928 -0.53424 -0.52859 -0.51077 -0.50734 -0.47091 -0.46662 -0.46365 -0.45899 -0.44083 -0.43459 -0.42311 -0.42067 -0.41611 -0.40627 -0.40299 -0.40039 -0.39820 -0.39463 -0.39209 -0.38704 -0.38432 -0.37764 -0.37602 -0.37420 -0.37055 -0.36960 -0.35796 -0.34398 -0.33665 -0.32909 -0.32095 -0.32079 -0.31542 -0.31437 -0.30804 -0.30647 -0.30210 -0.29856 -0.29570 -0.29383 -0.28905 -0.28540 -0.28031 -0.27813 -0.23921 -0.23723 -0.23460 -0.23018 -0.22949 -0.22449 -0.22237 -0.20927 -0.20345 -0.09759 -0.07805 -0.05528 -0.05096 -0.04889 -0.04521 -0.04329 -0.02724 -0.02577 -0.02383 0.01424 0.04838 0.07268 0.08086 0.08675 0.08741 0.09130 0.09196 0.09942 0.10227 0.10423 0.12380 0.12580 0.12826 0.12962 0.13342 0.13500 0.13601 0.13790 0.13992 0.14172 0.14780 0.15149 0.16046 0.16667 0.16760 0.17153 0.17543 0.18148 0.18413 0.18484 0.19109 0.21260 0.21607 0.21831 0.22303 0.22349 0.23079 0.23840 0.24191 0.24290 0.24847 0.25177 0.25608 0.25717 0.26393 0.26852 0.26979 0.27083 0.27574 0.28122 0.28677 0.29109 0.29621 0.30090 0.31121 0.31245 0.31902 0.31952 0.32395 0.33160 0.33361 0.33726 0.34085 0.34598 0.34660 0.34829 0.35122 0.35258 0.35895 0.36040 0.36560 0.36764 0.37687 0.37832 0.38082 0.38468 0.39044 0.39216 0.39692 0.40026 0.40664 0.41198 0.41406 0.41512 0.41829 0.42082 0.42421 0.42861 0.43002 0.43512 0.44185 0.44422 0.45084 0.45468 0.46162 0.47933 0.47998 0.48435 0.48651 0.49102 0.49899 0.50493 0.51270 0.51528 0.52562 0.53646 0.54455 0.54948 0.55309 0.56188 0.57785 0.58182 0.58297 0.58879 0.59133 0.59664 0.60216 0.60803 0.61232 0.61324 0.62933 0.62989 0.63089 0.63872 0.64322 0.64564 0.65517 0.65791 0.67040 0.67628 0.68489 0.69151 0.70005 0.70197 0.70749 0.71057 0.71980 0.72019 0.72925 0.73455 0.73870 0.75870 0.77055 0.77415 0.79393 0.81996 0.85930 0.86012 0.88056 0.89098 0.89744 0.90001 0.90507 0.91918 0.92235 0.92751 0.93076 0.93541 0.94039 0.95066 0.96320 0.97064 0.97164 0.97813 0.98828 1.00216 1.01942 1.02134 1.03188 1.03991 1.04289 1.06294 1.07094 1.07253 1.07578 1.10997 1.12080 1.12789 1.14605 1.15963 1.17128 1.17845 1.18222 1.21330 1.22681 1.23592 1.25342 1.27985 1.30277 1.34216 1.35462 1.36397 1.38621 1.40831 1.44299 1.46776 1.48135 1.51457 1.52816 1.54133 1.54824 1.67440 5.85103 5.87281 5.87586 5.88385 5.88738 5.90344 8.61399 8.67338 22.27695 22.36483 22.38210 22.38765 22.41492 22.52824 22.54498 22.55835 22.56095 22.56347 22.56578 22.57699 22.59062 22.59487 22.63400 22.64891 22.68947 22.69400 22.69563 22.72246 22.72385 22.74062 22.77550 22.78093 22.80009 22.80225 22.80531 31.47633 41.51899 217.48995 217.54608 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 N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.001851 0.035577 -0.229989 -0.406919 0.031623 0.358131 0.324655 0.327112 0.329031 -0.330755 -0.405377 -0.401282 -0.355316 -0.403402 -0.357008 -0.402439 -0.355408 -0.504995 -0.394902 0.498865 -0.258398 -0.261243 -0.257435 -0.261994 -0.257560 -0.261105 -0.248235 -0.248523 -0.248103 0.342595 -0.725810 0.256203 0.267918 0.263240 0.251405 0.263191 0.252268 0.259950 0.249764 0.226741 0.302254 0.225859 0.226949 0.225684 0.227741 0.225720 0.227363 0.229188 0.229067 0.229160 0.326845 0.360250 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 Cl Cl O N C C C C C C C C C C C C C C C C C C C C C C C C C C C 0.001851 0.035577 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2874 19.5992 26.1574 38.4153 49.8480 58.1610 62.3455 67.3177 76.0371 89.4627 94.5242 102.7073 118.5608 136.0423 162.3449 216.1675 219.8785 233.7010 240.1471 256.8255 270.8997 275.4821 282.3375 296.6805 333.7942 362.8379 380.6777 398.6167 400.1186 410.0978 411.5046 417.9591 475.1490 484.9428 513.0590 534.9965 558.3270 588.7741 615.3980 617.0469 618.3667 624.0810 629.7504 640.2734 659.3644 684.4671 695.7985 703.8486 705.0423 708.0464 716.4914 736.3597 743.6715 753.6407 764.7703 778.2216 832.0310 848.6946 851.7441 860.8505 861.6348 866.2949 891.1628 895.9138 906.8571 936.1507 939.4490 944.5270 948.5857 964.3860 980.7645 987.9294 989.7489 991.0878 991.9083 992.7389 996.0173 997.0089 999.1019 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