Gaussian 09 GINC-KIMIK2133 CBGUSER 000060703 EM64L-G09RevD.01 4-Jun-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 324.6715031999998 0 1 AuxInfo=1/0/N:15,16,17,18,22,23,19,20,6,7,8,9,10,11,13,5,14,24,21,12,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,17.3,18.3,19.3/rA:47ClFONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s4;s3s11;s10;s12;s13;s13;s14;s14;s15;s16;s2s19s20;s17;s18;s1s22s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s3;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26825.inp" -scrdir="/scratch/" chk=000060703.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000060703 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 35 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 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 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 21 12 41 8 9 11 6 7 10 25 8 26 27 9 28 29 30 31 32 33 13 34 35 12 36 37 14 38 15 16 17 18 19 39 20 40 22 42 23 43 21 44 21 45 24 46 24 47 1.7209 1.3393 1.427 0.9723 1.469 1.469 1.4628 1.5324 1.5324 1.5262 1.0995 1.53 1.0948 1.0981 1.5302 1.098 1.0966 1.0926 1.098 1.098 1.0968 1.5042 1.0985 1.0979 1.5335 1.0981 1.0983 1.5129 1.0935 1.3883 1.3885 1.3841 1.3844 1.3949 1.0864 1.3948 1.0863 1.395 1.0861 1.3949 1.0858 1.3949 1.0859 1.3949 1.0859 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 9 6 6 6 7 7 10 5 5 5 8 8 26 5 5 5 9 9 28 4 4 4 6 6 30 4 4 4 7 7 32 5 5 5 13 13 34 4 4 4 12 12 36 3 3 3 11 11 14 10 10 15 12 12 17 13 13 19 13 13 20 14 14 22 14 14 23 15 15 21 16 16 21 2 2 19 17 17 24 18 18 24 1 1 22 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 41 9 11 11 7 10 25 10 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 11 14 38 14 38 38 15 16 16 17 18 18 19 39 39 20 40 40 22 42 42 23 43 43 21 44 44 21 45 45 19 20 20 24 46 46 24 47 47 22 23 23 107.3867 111.1566 110.4811 110.4843 109.7375 111.0686 108.1571 111.0715 107.1912 109.4924 111.3385 110.7932 110.2067 107.9531 109.3377 107.0878 111.322 109.9342 110.0072 109.4038 109.1983 106.8675 111.1485 112.2818 111.0487 104.7693 109.7608 107.5895 111.1339 110.9006 109.8341 109.5968 107.9935 107.261 111.6488 110.0878 111.2694 108.2094 110.2449 105.1366 110.8367 111.1703 108.5219 110.441 108.5226 107.2224 110.2863 108.2115 106.9338 111.489 113.4422 106.2064 119.5375 119.5248 120.9378 119.2371 119.2259 121.5369 119.5285 121.0845 119.3869 119.5348 121.2127 119.2498 119.2309 121.2917 119.4772 119.2368 122.2086 118.5479 120.0049 120.0192 119.9758 119.9965 120.0249 119.9785 119.9899 120.0125 119.9976 119.9996 119.1944 120.806 119.9926 119.2117 120.7954 120.0029 119.9939 120.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 41 41 41 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 7 7 7 10 10 10 25 25 25 6 6 6 10 10 10 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 34 34 35 35 4 4 4 36 36 36 37 37 37 3 3 11 11 38 38 10 10 16 16 10 10 15 15 12 12 18 18 12 12 17 17 13 13 39 39 13 13 40 40 14 14 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 47 3 3 3 4 4 4 4 4 4 4 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 11 14 38 6 30 31 6 30 31 7 32 33 7 32 33 12 36 37 12 36 37 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 13 34 35 13 34 35 13 34 35 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 15 16 15 16 15 16 3 14 38 3 14 38 3 14 38 17 18 17 18 17 18 19 39 19 39 20 40 20 40 22 42 22 42 23 43 23 43 21 44 21 44 21 45 21 45 24 46 24 46 24 47 24 47 2 20 2 20 2 19 2 19 1 23 1 23 1 22 1 22 56.9604 179.1522 -66.8121 -59.1339 -176.1285 63.366 177.8337 60.8391 -59.6663 59.157 -63.0191 178.5959 -177.8125 60.0114 -58.3736 -61.2111 62.0274 179.7118 175.3663 -61.3952 56.2892 -52.7204 -172.8742 68.7869 -175.9201 63.9261 -54.4127 63.9035 -56.2503 -174.5892 52.7416 -68.6527 173.926 175.9395 54.5452 -62.876 -64.4883 174.1175 56.6962 -78.7852 161.0071 44.8575 158.7847 38.577 -77.5725 40.5957 -79.612 164.2384 56.2845 177.7793 -66.9569 178.1016 -60.4036 54.8602 -65.7274 55.7673 171.0312 -56.3309 66.5986 -176.8629 65.3721 -171.6983 -55.1598 -177.987 -55.0575 61.4811 -89.9918 90.0037 31.3121 -148.6924 145.7883 -34.2162 -59.7714 179.9897 60.1456 176.5707 56.3317 -63.5124 59.3053 -60.9337 179.2223 148.5065 -31.4478 -90.0413 90.0044 33.991 -145.9633 -179.9965 0.147 0.008 -179.8484 179.9998 0.6005 -0.0047 -179.404 -179.9494 0.1935 0.0039 -179.8533 179.958 -0.9993 0.0048 179.0475 -0.0119 -179.9734 179.847 -0.1145 0.0053 -179.8634 179.4165 -0.4522 -0.0121 -179.9724 179.8476 -0.1127 -0.0051 179.7919 -179.083 0.714 179.9683 0.0127 -0.0703 179.9741 -179.965 -0.0093 -0.0961 179.8595 179.9892 0.0118 -0.0512 179.9714 -179.9805 -0.0031 0.2257 -179.7969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 18915 NPrTT= 94967 LenC2= 14641 LenP2D= 45344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.81D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00328 0.00421 0.00582 0.00602 0.00636 0.00831 0.01019 0.01506 0.01609 0.01634 0.02148 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02160 0.02174 0.02186 0.02198 0.02201 0.02213 0.02229 0.02243 0.02253 0.02275 0.02764 0.02969 0.03785 0.04067 0.04317 0.04441 0.04600 0.04892 0.05021 0.05111 0.05144 0.05511 0.05639 0.05819 0.05902 0.06103 0.06221 0.07397 0.08005 0.08092 0.08145 0.08820 0.08944 0.09057 0.09206 0.09411 0.09480 0.12471 0.12832 0.12961 0.13784 0.15437 0.15937 0.15978 0.15989 0.16000 0.16000 0.16001 0.16007 0.16063 0.16384 0.17321 0.18471 0.18875 0.20075 0.20825 0.21936 0.21996 0.22056 0.22309 0.22643 0.23057 0.24092 0.24922 0.24995 0.25013 0.25047 0.25943 0.27884 0.28090 0.28193 0.28494 0.29752 0.29783 0.31579 0.32524 0.33355 0.33748 0.33866 0.33875 0.33899 0.33902 0.33930 0.33946 0.33988 0.34054 0.34101 0.34278 0.34452 0.34569 0.34793 0.35124 0.35163 0.35191 0.35237 0.35249 0.35258 0.35289 0.35301 0.35417 0.36511 0.40324 0.42388 0.42436 0.42654 0.43134 0.44066 0.46262 0.46433 0.46507 0.46531 0.47344 0.47411 0.48052 0.51169 0.52998 0.53947 RFO step: Lambda=-7.35095403D-09. 1 2 0.00050986 0.00000014 0.00000008 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.45577 2.66746 2.75437 1.91518 2.81627 2.81226 2.80752 2.92421 2.92532 2.94257 2.10237 2.91068 2.08991 2.09543 2.91289 2.09476 2.09354 2.08790 2.11412 2.11438 2.08863 2.87580 2.09543 2.09345 2.96170 2.10389 2.08839 2.87389 2.10518 2.68457 2.68101 2.67846 2.67444 2.66801 2.07245 2.67151 2.07147 2.66997 2.07337 2.67076 2.06662 2.65641 2.06729 2.65357 2.06708 2.66113 2.06697 2.66024 2.06740 1.78832 1.94949 1.97618 1.99154 1.90602 1.96353 1.88457 1.93818 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2.11437 2.08864 2.87586 2.09543 2.09346 2.96162 2.10389 2.08839 2.87396 2.10519 2.68457 2.68100 2.67844 2.67445 2.66801 2.07244 2.67152 2.07147 2.66999 2.07337 2.67077 2.06661 2.65642 2.06729 2.65358 2.06709 2.66112 2.06698 2.66025 2.06740 1.78829 1.94952 1.97614 1.99155 1.90601 1.96356 1.88457 1.93819 1.88572 1.88332 1.94358 1.92900 1.90634 1.90752 1.90037 1.87556 1.94788 1.90794 1.92543 1.90113 1.90467 1.87520 1.93970 1.89409 1.92411 1.91790 1.91282 1.87399 1.93314 1.93454 1.88852 1.90665 1.92445 1.87570 1.98496 1.88453 1.89376 1.91431 1.91996 1.86198 1.89380 1.97594 1.88731 1.93098 1.88575 1.88761 1.86801 1.93435 1.91610 1.94596 1.90124 1.89783 2.10114 2.11768 2.06421 2.09663 2.10713 2.07925 2.11951 2.08547 2.07817 2.11953 2.08428 2.07937 2.11070 2.09738 2.07505 2.10689 2.06661 2.10946 2.06109 2.12727 2.09481 2.06094 2.12603 2.09621 2.06999 2.07212 2.14107 2.06865 2.11174 2.10276 2.07315 2.10895 2.10106 2.07590 2.07962 2.12762 0.48087 2.60622 -1.58012 -1.01506 -3.12590 1.10943 2.99090 0.88006 -1.16780 1.01345 -1.10589 3.12474 -3.00049 1.16336 -0.88920 -1.41587 0.73485 2.82598 2.61135 -1.52111 0.57002 -0.93870 -3.06245 1.16079 -3.09910 1.06034 -0.99961 1.10770 -1.01605 -3.07600 0.94328 -1.16096 3.06386 3.11859 1.01435 -1.04401 -1.10239 3.07655 1.01819 -1.12151 3.03297 1.02116 3.01926 0.89056 -1.12126 0.95561 -1.17309 3.09828 0.98226 3.07903 -1.14880 3.11844 -1.06797 0.98738 -1.12075 0.97603 3.03138 -0.98611 1.14959 -3.07599 1.12212 -3.02537 -0.96776 -3.11868 -0.98298 1.07463 -1.29452 1.82837 0.81761 -2.34269 2.86045 -0.29985 -0.73244 -2.85047 1.33823 -2.91000 1.25516 -0.83933 1.30989 -0.80814 -2.90262 2.87640 -0.28590 -1.32780 1.79309 0.76869 -2.39361 3.11954 -0.03120 -0.00391 3.12854 -3.12010 0.02587 0.00317 -3.13404 3.10595 -0.04702 -0.01527 3.11496 -3.10914 0.05473 0.01195 -3.10737 0.00098 3.13584 -3.13151 0.00335 0.00046 -3.13818 3.13769 -0.00095 0.00644 3.13980 -3.12393 0.00943 0.00005 -3.13406 3.11881 -0.01530 3.13990 0.00289 0.00491 -3.13210 -3.14060 -0.00360 -0.00191 3.13509 3.13757 0.00601 0.00416 -3.12740 -3.14076 -0.00922 -0.00662 3.12492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.002963 0.000510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.313350e-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 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 21 12 41 8 9 11 6 7 10 25 8 26 27 9 28 29 30 31 32 33 13 34 35 12 36 37 14 38 15 16 17 18 19 39 20 40 22 42 23 43 21 44 21 45 24 46 24 47 1.8287 1.4116 1.4575 1.0135 1.4903 1.4882 1.4857 1.5474 1.548 1.5571 1.1125 1.5403 1.1059 1.1089 1.5414 1.1085 1.1079 1.1049 1.1187 1.1189 1.1053 1.5218 1.1089 1.1078 1.5673 1.1133 1.1051 1.5208 1.114 1.4206 1.4187 1.4174 1.4153 1.4118 1.0967 1.4137 1.0962 1.4129 1.0972 1.4133 1.0936 1.4057 1.094 1.4042 1.0939 1.4082 1.0938 1.4077 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 8 9 6 6 6 7 7 10 5 5 5 8 8 26 5 5 5 9 9 28 4 4 4 6 6 30 4 4 4 7 7 32 5 5 5 13 13 34 4 4 4 12 12 36 3 3 3 11 11 14 10 10 15 12 12 17 13 13 19 13 13 20 14 14 22 14 14 23 15 15 21 16 16 21 2 2 19 17 17 24 18 18 24 1 1 22 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 41 9 11 11 7 10 25 10 25 25 8 26 27 26 27 27 9 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 11 14 38 14 38 38 15 16 16 17 18 18 19 39 39 20 40 40 22 42 42 23 43 43 21 44 44 21 45 45 19 20 20 24 46 46 24 47 47 22 23 23 102.4631 111.6978 113.2269 114.1067 109.2068 112.5019 107.9777 111.0495 108.0468 107.9061 111.3578 110.5225 109.225 109.2951 108.8822 107.4625 111.6051 109.317 110.3197 108.9289 109.128 107.4401 111.1366 108.5258 110.2431 109.8859 109.5978 107.3697 110.7632 110.8397 108.2043 109.2418 110.2639 107.4686 113.7292 107.9733 108.5026 109.6852 110.0066 106.6844 108.507 113.2151 108.1356 110.636 108.0417 108.1537 107.0292 110.8316 109.786 111.493 108.9326 108.7373 120.3882 121.3328 118.2705 120.1281 120.7305 119.131 121.4389 119.4879 119.0711 121.4407 119.4195 119.1394 120.9345 120.1706 118.8917 120.7165 118.4078 120.8632 118.0916 121.8839 120.0234 118.0822 121.8133 120.1043 118.6008 118.7231 122.6756 118.5252 120.9943 120.4788 118.7831 120.8331 120.3823 118.9396 119.1547 121.9032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 41 41 41 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 7 7 7 10 10 10 25 25 25 6 6 6 10 10 10 25 25 25 6 6 6 7 7 7 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 34 34 35 35 4 4 4 36 36 36 37 37 37 3 3 11 11 38 38 10 10 16 16 10 10 15 15 12 12 18 18 12 12 17 17 13 13 39 39 13 13 40 40 14 14 42 42 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 3 3 3 4 4 4 4 4 4 4 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 11 14 38 6 30 31 6 30 31 7 32 33 7 32 33 12 36 37 12 36 37 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 13 34 35 13 34 35 13 34 35 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 15 16 15 16 15 16 3 14 38 3 14 38 3 14 38 17 18 17 18 17 18 19 39 19 39 20 40 20 40 22 42 22 42 23 43 23 43 21 44 21 44 21 45 21 45 24 46 24 46 24 47 24 47 2 20 2 20 2 19 2 19 1 23 1 23 1 22 1 27.5333 149.3046 -90.5535 -58.1603 -179.1017 63.5655 171.3647 50.4233 -66.9095 58.0657 -63.363 179.0364 -171.9149 66.6565 -50.9441 -81.1031 42.1243 161.9408 149.6407 -87.132 32.6845 -53.7847 -175.4681 66.5054 -177.5645 60.7522 -57.2744 63.4691 -58.2142 -176.2407 54.044 -66.5227 175.5426 178.6772 58.1105 -59.8241 -63.1663 176.267 58.3324 -64.2521 173.7804 58.5132 172.9978 51.0303 -64.237 54.7562 -67.2114 177.5214 56.2824 176.4207 -65.819 178.6761 -61.1856 56.5747 -64.2096 55.9287 173.689 -56.4972 65.868 -176.241 64.2964 -173.3384 -55.4474 -178.6838 -56.3186 61.5724 -74.1671 104.7561 46.8474 -134.2293 163.8971 -17.1797 -41.9618 -163.3163 76.6804 -166.7286 71.9169 -48.0864 75.0546 -46.3 -166.3033 164.8261 -16.3593 -76.0574 102.7572 44.061 -137.1244 178.7338 -1.7907 -0.2219 179.2536 -178.765 1.4858 0.1804 -179.5688 177.9574 -2.6934 -0.8761 178.4731 -178.1418 3.1339 0.6845 -178.0398 0.0545 179.6696 -179.4231 0.192 0.0264 -179.8054 179.7763 -0.0555 0.3703 179.8976 -178.9871 0.5403 0.0034 -179.5673 178.6962 -0.8745 179.9071 0.166 0.2846 -179.4566 -179.9466 -0.2057 -0.1118 179.6291 179.7681 0.3435 0.2383 -179.1864 -179.9523 -0.5289 -0.3796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.6715031999998 AuxInfo=1/0/N:15,16,17,18,22,23,19,20,6,7,8,9,10,11,13,5,14,24,21,12,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,17.3,18.3,19.3/rA:47ClFONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s4;s3s11;s10;s12;s13;s13;s14;s14;s15;s16;s2s19s20;s17;s18;s1s22s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s3;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.822227 0.000000 6.588673 10.993717 0.000000 8.150249 8.881994 2.883306 0.000000 10.933558 6.343993 5.521438 2.931802 0.000000 10.154389 6.607173 4.525743 2.474005 1.532436 0.000000 10.461734 7.777449 5.129752 2.473951 1.532450 2.506574 0.000000 8.650053 7.727601 3.468248 1.469001 2.528957 1.530012 2.901072 0.000000 8.997183 8.717108 4.203632 1.469044 2.528846 2.901025 1.530165 2.423591 0.000000 12.399531 5.620201 6.686931 4.319500 1.526171 2.521718 2.521773 3.881508 3.881540 0.000000 6.718049 10.014316 2.430130 1.462789 4.300198 3.773232 3.773285 2.408624 2.408705 5.744794 0.000000 6.002248 10.536391 1.427036 2.467230 5.223160 4.284072 4.938006 2.900006 3.773847 6.576153 1.533504 0.000000 13.168429 4.115955 7.674860 5.346658 2.507154 3.185814 3.828197 4.563367 5.017929 1.504246 6.694656 7.429111 0.000000 4.489305 11.804169 2.382211 3.808147 6.613695 5.737945 6.247279 4.284456 4.925390 8.018946 2.518024 1.512943 8.842708 0.000000 13.866241 3.638017 8.732910 6.192785 3.323009 4.268324 4.487298 5.464079 5.630910 2.499825 7.458981 8.341056 1.388281 9.680028 0.000000 13.354388 3.638069 7.769417 5.811150 3.323107 3.382553 4.757783 4.790002 5.810989 2.499849 7.117842 7.588855 1.388497 9.012942 2.416042 0.000000 4.000187 11.854540 3.609935 4.604629 7.176275 6.283636 6.994127 4.777742 5.652188 8.624478 3.326257 2.500101 9.267836 1.384144 10.003894 9.385745 0.000000 3.999952 13.013120 2.728630 4.604524 7.521592 6.727913 6.936071 5.353040 5.604181 8.884000 3.325974 2.500191 9.845413 1.384418 10.713384 10.068879 2.415995 0.000000 14.712435 2.367930 9.765896 7.315079 4.545812 5.261739 5.812210 6.414707 6.858471 3.781562 8.517409 9.306083 2.404554 10.608291 1.394893 2.789691 10.803013 11.722920 0.000000 14.230973 2.368210 8.914692 6.994897 4.545874 4.572607 6.023469 5.851146 7.007034 3.781602 8.220255 8.638263 2.404760 10.003231 2.789897 1.394825 10.233181 11.136921 2.416066 0.000000 14.885502 1.339273 9.847676 7.668068 5.047357 5.388049 6.469555 6.583170 7.465535 4.280929 8.860810 9.440656 2.776683 10.757137 2.416115 2.415964 10.909816 11.918620 1.394927 1.394939 0.000000 2.703353 13.137431 4.725155 5.908209 8.521895 7.672242 8.268570 6.159744 6.865297 9.987236 4.548340 3.782001 10.632430 2.397445 11.325912 10.762715 1.395011 2.789738 12.106437 11.581187 12.226541 0.000000 2.703245 14.191617 4.091534 5.908032 8.814553 8.040085 8.219389 6.615885 6.825697 10.212082 4.548047 3.782043 11.139392 2.397650 11.957123 11.363309 2.789937 1.394892 12.933893 12.386918 13.134544 2.416106 0.000000 1.720929 14.248704 4.917443 6.461955 9.258487 8.452300 8.814060 6.957934 7.379170 10.709591 5.049437 4.281319 11.495349 2.768376 12.236062 11.676919 2.416137 2.415963 13.109289 12.588915 13.275241 1.394909 1.394925 0.000000 10.922163 5.989597 6.049550 3.317090 1.099451 2.146444 2.133811 2.779594 2.769793 2.158192 4.482322 5.501282 2.611696 6.775522 3.021934 3.520246 7.152562 7.779475 4.134176 4.511252 4.764546 8.457664 8.993967 9.294959 0.000000 10.600346 5.791481 5.204482 3.400283 2.176727 1.094808 3.464793 2.138267 3.875577 2.809620 4.542459 4.874115 2.926884 6.268905 4.003492 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2.464876 0.000000 12.637937 5.748028 6.284900 4.393655 1.557142 2.581386 2.559805 3.945146 3.935095 0.000000 6.865291 10.159978 2.432851 1.485675 4.392819 3.838183 3.842388 2.484876 2.495593 5.865399 0.000000 6.163126 10.736278 1.457548 2.478254 5.320653 4.418980 4.877008 3.172432 3.775091 6.657675 1.567266 0.000000 13.618481 4.226447 7.292034 5.393090 2.578329 3.143498 3.930912 4.566890 5.130771 1.521809 6.811381 7.541662 0.000000 4.642792 12.201393 2.452312 3.813917 6.746510 5.921026 6.161111 4.609243 4.909719 8.115254 2.552588 1.520796 9.036086 0.000000 14.269238 3.703552 8.268632 6.093148 3.286418 4.008279 4.630694 5.205311 5.689219 2.553677 7.421848 8.324517 1.420612 9.775280 0.000000 14.063424 3.705095 7.561000 6.040686 3.565187 3.595572 4.914537 5.075739 6.062967 2.564006 7.429952 7.905661 1.418728 9.425576 2.437235 0.000000 4.108939 12.656120 3.761350 4.658562 7.537248 6.669488 7.089314 5.221518 5.738207 8.983835 3.262529 2.546696 9.778856 1.417377 10.379976 10.182908 0.000000 4.112973 13.243789 2.790320 4.630233 7.519441 6.814476 6.716213 5.648655 5.535378 8.799165 3.511746 2.552534 9.856907 1.415254 10.685888 10.247969 2.442320 0.000000 15.272616 2.422449 9.336207 7.227989 4.566977 5.018457 5.986252 6.168242 6.961893 3.860376 8.495567 9.324534 2.470575 10.777425 1.411848 2.829336 11.288524 11.767705 0.000000 15.080133 2.422692 8.710083 7.185142 4.775485 4.693251 6.212682 6.059764 7.275810 3.868729 8.504571 8.950017 2.470566 10.459401 2.829347 1.413700 11.107263 11.368741 2.465600 0.000000 15.630026 1.411560 9.502967 7.681537 5.148035 5.273511 6.630182 6.516446 7.632937 4.336492 8.958904 9.580142 2.814888 11.064971 2.416280 2.416465 11.602930 12.053122 1.405711 1.404209 0.000000 2.796334 14.051461 4.903657 5.965271 8.877590 8.064077 8.332365 6.613546 6.932175 10.332580 4.525418 3.851724 11.166482 2.462540 11.750331 11.589999 1.412886 2.832807 12.668583 12.520088 13.005886 0.000000 2.798966 14.587196 4.197447 5.943124 8.862913 8.185237 8.015634 6.958196 6.764845 10.171666 4.709627 3.853992 11.235802 2.458401 12.024207 11.647579 2.827281 1.413308 13.101238 12.754295 13.412344 2.461726 0.000000 1.828716 14.936064 5.050741 6.485434 9.445277 8.709634 8.716867 7.345588 7.355613 10.844224 5.097627 4.334467 11.807813 2.814077 12.486025 12.236188 2.424784 2.427981 13.490046 13.258307 13.825766 1.408208 1.407736 0.000000 11.454404 6.305878 5.824520 3.343968 1.112526 2.166780 2.168205 2.798668 2.803024 2.174319 4.608233 5.726869 2.769036 7.085797 2.966812 3.934422 7.706536 7.968149 4.195393 4.936739 5.007049 9.027199 9.254124 9.703127 0.000000 11.219446 5.623240 5.151681 3.448421 2.194887 1.105935 3.493364 2.172846 3.933515 2.844760 4.645812 5.137832 2.825565 6.627357 3.571520 3.042049 7.238329 7.625001 4.334057 3.905655 4.443715 8.648659 8.977062 9.404778 2.495905 0.000000 10.509213 6.935996 3.921592 2.774985 2.180384 1.108855 2.806782 2.169663 3.351892 2.798160 4.098371 4.361632 3.481155 5.875267 4.612028 3.641978 6.786777 6.617881 5.608144 4.834096 5.666327 8.165081 8.023667 8.682813 3.084866 1.785677 0.000000 10.425442 8.398107 4.229675 2.769159 2.181830 2.808265 1.108500 3.344201 2.171030 2.778596 4.102325 4.844760 4.236357 6.127528 5.186170 5.000153 7.217404 6.511832 6.525919 6.379114 6.999351 8.441449 7.842392 8.689996 3.086474 3.829698 2.636654 0.000000 11.094905 8.279479 5.542983 3.443673 2.194253 3.493445 1.107851 3.926869 2.173133 2.807763 4.655519 5.812342 4.190692 6.998684 4.689587 5.346082 7.900415 7.477555 6.091364 6.617461 6.895573 9.080756 8.713675 9.420740 2.496161 4.350948 3.828596 1.786678 0.000000 8.766508 7.996977 3.211570 2.118510 3.506263 2.179650 3.921421 1.104867 3.409661 4.752036 2.651524 2.794137 5.221997 4.218244 5.927018 5.473797 4.758524 5.342641 6.746896 6.349417 6.907681 6.171365 6.634906 6.960226 3.811771 2.515746 2.476738 4.152030 4.967212 0.000000 9.370170 7.552230 4.385076 2.150900 2.844145 2.186315 3.358182 1.118747 2.759473 4.290468 2.812390 3.764586 4.731659 5.040013 5.065460 5.381849 5.396675 6.193419 5.943388 6.219963 6.440838 6.749388 7.407049 7.620723 2.633789 2.488187 3.095553 4.046251 4.172071 1.791744 0.000000 9.289353 8.885791 4.668053 2.156691 2.845238 3.366517 2.182815 2.766319 1.118881 4.275090 2.832649 4.317522 5.297961 5.338936 5.578910 6.359590 5.931796 6.093908 6.795838 7.459038 7.614855 7.087103 7.225686 7.640592 2.634457 4.179441 4.053531 3.093152 2.480423 3.764148 2.589137 0.000000 8.604232 9.994290 3.788842 2.112815 3.513664 3.929382 2.185806 3.407744 1.105257 4.738939 2.664975 3.865418 6.053757 4.759019 6.647108 6.985611 5.682998 5.130805 7.962109 8.251884 8.648065 6.739875 6.278725 6.974281 3.819119 4.973290 4.159030 2.481363 2.523665 4.218507 3.755243 1.793301 0.000000 13.116287 6.215048 6.934328 4.942873 2.172520 3.515960 2.703992 4.715743 4.163261 1.108854 6.380917 7.314989 2.163866 8.710492 2.770272 3.355101 9.595503 9.318400 4.136828 4.555056 4.829020 10.900804 10.656629 11.358129 2.528222 3.864780 3.771772 2.992680 2.491061 5.627747 4.961842 4.405738 4.826148 0.000000 12.589985 6.224372 5.992276 4.530179 2.178711 2.798782 2.818912 4.211856 4.229157 1.107806 6.011356 6.592668 2.167189 8.053155 3.449343 2.665300 9.043096 8.617740 4.627796 4.071683 4.837059 10.382304 10.011269 10.792073 3.084228 3.170403 2.558084 2.582583 3.198743 4.877470 4.800941 4.811872 4.903387 1.778239 0.000000 6.894749 10.111403 3.398476 2.179617 4.741453 4.173951 4.411795 2.674950 3.027524 6.279247 1.113329 2.219397 7.062007 2.916695 7.492088 7.718607 3.125607 4.087365 8.468287 8.673412 8.987072 4.370042 5.107913 5.197735 4.711710 4.799041 4.655840 4.879354 5.156172 2.795295 2.565276 2.959018 3.352638 6.797838 6.583504 0.000000 6.518674 10.964058 2.783843 2.109658 4.876527 4.604790 3.999052 3.399602 2.547181 6.313209 1.105131 2.179562 7.409528 2.671465 8.001889 8.135732 3.456134 3.266345 9.162012 9.282360 9.716825 4.492883 4.347969 4.839090 5.088616 5.510876 4.821526 4.218947 4.628317 3.712438 3.680061 2.878055 2.254812 6.670934 6.443578 1.796526 0.000000 6.616263 10.236059 2.112999 2.858778 5.403208 4.256121 5.276376 3.001132 4.305107 6.707630 2.197800 1.114015 7.389311 2.154599 8.149488 7.616148 2.732325 3.353139 9.018156 8.535285 9.166835 4.105971 4.544120 4.818397 5.763763 4.763325 4.234705 5.300382 6.285010 2.276537 3.541816 4.756024 4.632343 7.486222 6.669930 2.473168 3.086014 0.000000 14.107720 4.586363 8.363729 5.995711 3.243144 4.260654 4.379239 5.272148 5.367672 2.753873 7.271665 8.343299 2.180519 9.732755 1.096691 3.433300 10.307481 10.625349 2.168116 3.925988 3.410060 11.636944 11.922617 12.361000 2.671008 4.022025 4.985724 5.092554 4.231855 6.129405 5.003830 5.102761 6.272465 2.631783 3.797798 7.294700 7.741598 8.271749 0.000000 13.730493 4.588408 7.066959 5.896712 3.728606 3.540077 4.897631 5.037651 6.050197 2.770248 7.282478 7.578580 2.177656 9.093273 3.432680 1.096174 9.946626 9.822995 3.925493 2.170096 3.409991 11.342446 11.232976 11.903453 4.360065 3.147524 3.250439 4.748031 5.443921 5.320868 5.556919 6.527448 6.894445 3.648661 2.425068 7.699811 7.982811 7.305670 4.342324 0.000000 7.678936 9.932214 1.013468 1.937248 4.201120 3.468561 3.608651 2.832041 3.003951 5.295885 2.270299 1.946572 6.357820 3.214673 7.345059 6.698351 4.449962 3.640338 8.459379 7.899567 8.672818 5.667732 5.050872 5.887533 4.917508 4.392814 3.069295 3.233921 4.586834 2.800626 3.801995 3.943503 3.087273 5.924332 5.016920 3.302043 2.670391 2.512859 7.425334 6.237837 0.000000 4.963750 12.012850 4.144176 4.569310 7.274417 6.341846 7.027663 4.847743 5.698554 8.743834 3.254812 2.757146 9.397478 2.185383 9.902019 9.788305 1.097181 3.440364 10.717675 10.613199 11.028005 2.167492 3.924295 3.416290 7.332545 6.776033 6.588468 7.278980 7.860157 4.329267 4.857362 5.755499 5.836795 9.399888 8.898041 2.803052 3.700656 2.585297 9.846031 9.636611 4.690204 0.000000 4.984844 13.061751 2.383094 4.489701 7.214287 6.580215 6.317845 5.606019 5.306476 8.375905 3.661874 2.735238 9.513007 2.161381 10.437384 9.878589 3.425203 1.093606 11.570195 11.064689 11.826438 3.926020 2.186130 3.428295 7.788093 7.462073 6.244285 5.954281 7.064645 5.376299 6.298951 6.028183 4.822694 8.864993 8.084859 4.471982 3.360280 3.630970 10.403919 9.378255 3.183019 4.333740 0.000000 15.869454 2.644986 10.166297 7.931817 5.337316 5.863184 6.701013 6.878081 7.589618 4.748240 9.130659 10.050477 3.469894 11.462470 2.195833 3.923059 11.887115 12.495289 1.093961 3.447277 2.170634 13.242479 13.795985 14.115510 4.786669 5.183914 6.551467 7.343597 6.706278 7.485193 6.504210 7.281828 8.584604 4.881218 5.600058 9.002287 9.771997 9.742232 2.522730 5.019163 9.298073 11.264940 12.353099 0.000000 15.539249 2.647328 9.134187 7.860397 5.647145 5.366231 7.052175 6.703612 8.088496 4.758938 9.142539 9.429795 3.469041 10.929120 3.922994 2.196684 11.579837 11.825009 3.447995 1.093853 2.170059 12.988607 13.208929 13.720868 5.898690 4.543397 5.355601 7.111264 7.530379 6.843551 6.941359 8.343292 9.050727 5.496304 4.779339 9.336484 9.966962 8.941573 5.019574 2.524249 8.384830 11.086486 11.507117 4.335483 0.000000 2.922863 14.509776 5.887498 6.742202 9.585727 8.755271 9.125612 7.261910 7.695325 11.071755 5.292733 4.732595 11.825273 3.457276 12.322451 12.253437 2.187295 3.926540 13.174409 13.110890 13.525124 1.093795 3.449259 2.177607 9.640434 9.256939 8.940089 9.318588 9.858443 6.795298 7.265075 7.729304 7.564766 11.648755 11.189711 4.941746 5.314581 4.835131 12.193296 12.064177 6.616113 2.506370 5.019718 13.688963 13.578104 0.000000 2.925821 15.416402 4.829602 6.709311 9.563558 8.953091 8.612199 7.811330 7.429836 10.807298 5.570910 4.736925 11.942330 3.452846 12.782203 12.350910 3.921207 2.186157 13.903129 13.504939 14.210199 3.448862 1.094020 2.176340 10.015026 9.794775 8.712472 8.345383 9.257277 7.528220 8.321346 7.954765 6.830575 11.244765 10.577623 6.065254 5.099317 5.484331 12.673149 11.883297 5.666975 5.018124 2.535085 14.624027 13.949515 4.346294 0.000000 0.7573603 0.0521059 0.0509749 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= 265 265 267 267 267 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 94967 LenC2= 14489 LenP2D= 44719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.64D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 263 264 264 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1463.93601274699 -1464.03774624274 -0.101733495756 -1464.33316998958 -0.295423746833 -1464.34506525100 -0.011895261419 -1464.37511509821 -0.030049847216 -1464.37647144867 -0.001356350453 -1464.37652953931 -0.000058090646 -1464.37654064176 -0.000011102449 -1464.37636910066 0.000171541098 -1464.37636909006 0.000000010605 -1464.37636970377 -0.000000613708 -1464.37637008568 -0.000000381918 -1464.37637009475 -0.000000009067 -1464.37637009528 -0.000000000526 -1464.37637009533 -0.000000000050 -1464.37637009537 -0.000000000046 -1464.37637010 16 1.459656847921e+03 -7.460103960556e+03 2.523408128747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401403. IVT= 282068 IEndB= 282068 NGot= 4160749568 MDV= 3220184206 LenX= 3220184206 LenY= 3220097329 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02013964e+00 -5.56551608e-01 4.76953009e-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 17 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044098895 0.012222520 0.011945620 -0.035040582 0.038048728 0.003019980 0.015259160 -0.011619175 -0.016706143 0.002160544 0.000189971 -0.008066752 0.006190796 -0.005510586 -0.004343048 0.001615752 0.002504647 0.006328119 0.002239741 0.000744366 0.000199263 -0.014847249 -0.003422042 -0.010938486 -0.005990773 -0.012173583 -0.007493633 -0.010482111 -0.004732933 0.004188767 0.003531657 -0.001271160 -0.004430012 0.012402505 0.007921682 0.007877628 0.017651690 -0.024781600 -0.007266683 -0.031276206 -0.011684286 -0.009960415 -0.007358077 0.005113319 0.008503685 -0.005169373 0.010131879 -0.007140561 0.004044977 0.010048957 0.006101689 0.014235865 -0.011248378 0.001041554 -0.009675024 0.003459881 0.014490134 -0.003465312 0.012427963 -0.012442738 0.031157311 -0.033480055 -0.002945531 0.000643171 0.014638551 0.007237874 0.009325648 -0.009734801 -0.002442690 -0.028733928 -0.007703695 -0.007970860 -0.002957910 0.004553867 0.005346038 -0.005072034 0.005967113 -0.001120376 0.000882784 -0.005009024 -0.004395161 0.001156592 -0.003272369 -0.005443567 -0.003333231 -0.003245136 0.005744826 0.009578688 0.002220448 -0.002459400 -0.000364043 0.009101643 0.011073105 -0.001073418 0.008085845 0.012067610 0.007054045 -0.002836039 0.000394094 0.000370468 -0.005296930 0.005213318 0.004321241 -0.000818791 -0.005922112 0.001941327 0.009712499 0.010205112 0.004049291 -0.003775422 -0.000080289 -0.008695070 0.010138498 0.005716529 0.001061844 -0.004713719 0.003685741 0.002959499 -0.002213664 -0.004385577 -0.016190364 -0.010641714 -0.002790169 -0.005179369 0.004032659 -0.000029416 -0.005137746 -0.002128237 -0.004402140 -0.004837388 0.002279657 0.004621500 -0.002441421 0.005131714 -0.004120144 0.003574855 0.004554718 0.002332345 0.005812285 -0.001917789 -0.000038626 0.044098895 0.010686255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1464.40864471802 -1464.40867734390 -0.000032625879 -1464.40867738666 -0.000000042758 -1464.40867747028 -0.000000083623 -1464.40867749288 -0.000000022600 -1464.40867749468 -0.000000001800 -1464.40867749478 -0.000000000105 -1464.40867749485 -0.000000000061 -1464.40867749 8 1.457974949391e+03 -7.394605811560e+03 2.491653328781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401403. IVT= 282068 IEndB= 282068 NGot= 4160749568 MDV= 3220184206 LenX= 3220184206 LenY= 3220097329 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= 43365 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.696713 -24.274623 -18.741341 -14.016629 -9.993987 -9.962816 -9.955800 -9.936142 -9.935575 -9.934281 -9.927844 -9.924703 -9.924121 -9.923240 -9.922707 -9.918734 -9.918481 -9.917579 -9.916175 -9.915913 -9.911472 -9.907951 -9.906746 -9.903291 -9.175746 -7.001421 -6.987816 -6.987513 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1.109567 1.141423 1.152236 1.158728 1.161517 1.176684 1.179895 1.191646 1.203491 1.206548 1.222747 1.250947 1.259108 1.325422 1.342051 1.370762 1.385930 1.432328 1.459651 1.487377 1.501192 1.561644 1.764520 1.927392 5.881028 5.911661 5.916441 8.806911 22.291021 22.309321 22.465531 22.500693 22.513745 22.554184 22.567070 22.570237 22.577927 22.596736 22.618922 22.633238 22.662341 22.669723 22.677273 22.680525 22.690283 22.696911 22.760890 22.775221 31.522292 41.558231 52.989009 217.707527 137.016907 37.168002 29.117888 22.049390 15.957736 15.956735 15.958767 15.958232 15.957190 15.957849 15.955484 15.954489 15.954550 15.954936 15.955092 15.954305 15.954888 15.958842 15.954796 15.954913 15.956344 15.954581 15.956787 15.956607 21.398059 20.479160 20.497458 20.497452 3.672636 2.377502 1.800774 1.875952 1.527034 2.177507 1.494122 1.655925 1.475159 1.576204 1.863884 1.632643 1.754059 1.743719 1.529482 1.557338 1.474358 1.465952 1.629438 1.502218 1.456247 1.147890 1.900694 1.171950 1.262542 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1.534592 1.743806 2.144073 1.817850 2.021457 1.960559 1.700025 1.774732 1.860613 1.925909 2.356551 2.282369 2.336216 1.816506 2.216353 1.910142 2.064683 2.000691 1.988088 2.030474 1.990805 1.999738 1.846587 2.374539 2.557269 2.002064 2.009624 2.058251 2.220758 2.382821 2.408167 3.096577 3.046645 2.575779 2.288473 2.750239 2.110319 2.189207 2.031883 2.572760 1.938000 2.560499 2.471517 2.282856 2.674601 2.286576 2.354409 2.785545 2.282964 2.952684 2.767260 2.553539 2.726315 2.699358 3.069654 3.079135 2.903827 2.751076 2.924113 2.920098 3.004403 3.004651 2.998290 2.809685 3.005919 3.023345 3.073688 3.032307 3.011369 3.034462 2.952282 2.822072 3.036338 2.954401 2.768720 3.235463 3.110532 2.798830 2.853541 2.701327 2.708218 2.710935 2.722411 2.746472 2.747391 2.754186 2.736864 2.866701 2.917214 2.741519 2.733268 2.758196 2.791369 2.828761 3.026801 2.876348 3.031387 3.051373 3.007361 3.891152 4.930464 6.419801 16.519703 16.516011 16.580997 34.856080 57.406011 57.406450 57.411434 57.408041 57.409676 57.408035 57.406013 57.405671 57.412478 57.404848 57.397127 57.396027 57.388193 57.392049 57.374306 57.391472 57.393044 57.395218 57.383175 57.382933 80.072302 105.846951 135.434907 561.911491 1.457974949391D+03 PT6327.100S Sun Jun 4 13:28:51 2017 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 Cl F O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.010935 -0.171703 -0.456280 -0.059077 -0.001297 -0.462023 -0.472034 -0.410012 -0.404086 -0.643247 -0.420515 -0.252966 0.531975 0.503196 -0.402202 -0.384275 -0.454916 -0.379317 -0.383577 -0.403548 0.304935 -0.205532 -0.201110 -0.180303 0.236513 0.220467 0.202733 0.218992 0.200532 0.222593 0.196687 0.186775 0.226189 0.212176 0.223574 0.204053 0.253118 0.224572 0.247699 0.252744 0.356736 0.245281 0.279074 0.251951 0.253139 0.251148 0.252105 0.00000 -9.96282 -9.95580 -9.93614 -9.93557 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47 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 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22403 0.97451 1.01053 1.08639 0.92857 1.78253 1.80299 1.80208 0.22891 0.22750 0.22782 0.66557 0.92418 0.90986 0.58260 0.97618 0.97088 1.13099 0.86133 1.02548 0.91686 1.23577 1.25456 1.42599 0.42321 0.43361 0.50049 1.13234 0.85945 0.94182 0.92843 1.12908 1.15687 1.15340 0.35068 0.39644 0.42760 1.15940 0.83091 0.82392 0.76833 0.90660 0.95638 1.14677 0.07719 0.10410 0.38366 1.17435 0.81412 0.72450 0.55302 0.85216 0.86421 0.88918 0.01247 0.01399 0.11072 1.17427 0.81415 0.72162 0.65011 0.87588 0.90000 0.89216 0.08958 0.16556 0.15736 1.17428 0.81415 0.72214 0.64089 0.86365 0.88452 0.91538 0.06713 0.15238 0.20042 1.17433 0.81416 0.72918 0.64437 0.85542 0.84213 0.93195 0.06030 0.11699 0.19892 1.17435 0.81417 0.73117 0.63717 0.90021 0.85155 0.87186 0.13327 0.12298 0.15171 1.17426 0.81411 0.71943 0.71606 0.86522 0.88630 0.92407 0.09693 0.15452 0.26827 1.17436 0.81413 0.73462 0.63045 0.79719 0.93724 0.89085 0.04852 0.24241 0.13713 1.17441 0.81398 0.73653 0.62673 0.89531 0.86554 0.79567 0.11133 0.11122 0.07306 1.17440 0.81396 0.75402 0.40658 0.84401 0.82859 0.90584 0.00608 0.02950 -0.27940 1.17439 0.81391 0.75526 0.41533 0.89989 0.87581 0.81135 -0.17414 -0.11341 0.08174 1.17439 0.81404 0.75131 0.55206 0.84403 0.83817 0.92865 0.13924 0.17385 0.15234 1.17440 0.81405 0.75284 0.55197 0.84733 0.83225 0.92883 0.17283 0.16525 0.15300 1.17438 0.81405 0.75040 0.55151 0.91440 0.88844 0.81300 0.11883 0.17447 0.21102 1.17439 0.81402 0.75311 0.56368 0.90711 0.88927 0.81339 0.03404 0.22177 0.22259 1.17435 0.81413 0.74991 0.54555 0.86473 0.84604 0.91967 0.17183 0.16507 0.12160 1.17435 0.81414 0.75003 0.54276 0.85459 0.85336 0.92222 0.15234 0.18668 0.12310 1.17454 0.81400 0.78088 0.33132 0.75173 0.76209 0.96861 0.09388 0.10488 -0.09457 1.17438 0.81410 0.75277 0.51834 0.90998 0.88561 0.82147 0.00076 0.13156 0.20891 1.17438 0.81408 0.75300 0.52153 0.92688 0.87869 0.81013 0.05824 0.10725 0.16286 1.17452 0.81399 0.75129 0.64517 0.74620 0.92076 0.86133 -0.04147 0.05861 0.17413 0.51629 0.26814 0.51270 0.26524 0.51132 0.28978 0.51167 0.27957 0.51310 0.28763 0.51807 0.25591 0.51125 0.29796 0.51170 0.30015 0.51653 0.25907 0.51176 0.27635 0.51305 0.27121 0.51266 0.28038 0.51321 0.24353 0.51642 0.27207 0.51557 0.24730 0.51550 0.24394 0.46122 0.18348 0.51541 0.25068 0.50888 0.20184 0.50988 0.23646 0.50972 0.23536 0.51208 0.23568 0.51179 0.23584 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 Cl F O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.068973 -0.208281 -0.476114 -0.157263 -0.008715 -0.440681 -0.434928 -0.367750 -0.388445 -0.619175 -0.406902 -0.203781 0.516421 0.459859 -0.368073 -0.392765 -0.410497 -0.393343 -0.372874 -0.373556 0.312655 -0.217865 -0.207060 -0.104540 0.215573 0.222056 0.198898 0.208760 0.199272 0.226012 0.190792 0.188152 0.224404 0.211897 0.215743 0.206953 0.243258 0.211509 0.237130 0.240560 0.355297 0.233915 0.289271 0.253662 0.254924 0.252237 0.252371 0.00000 -1.22552060e+00 -5.76330904e-01 9.96666601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1150 -1.4649 2.5333 4.2739 -206.0983 -145.5690 -146.6354 9.1346 2.2558 0.4824 -39.9974 20.5319 19.4655 9.1346 2.2558 0.4824 -281.8469 20.8749 16.6849 -16.2825 -77.6486 21.8445 -121.2884 13.5296 9.7274 21.2034 -28006.7724 -1272.8629 -786.8411 179.1021 -509.3422 0.6176 42.6657 -129.8263 23.7268 -4212.6253 -3852.3496 -326.3022 123.0465 -49.1551 -56.4766 0 -1464.4086775 5.341E-9 9.246E-6 -29.7370734,15.2649501,14.4721233,6.7913576,1.6771418,0.3586617 C01 [X(C20H23Cl1F1N1O1)] -1.2255206 -0.5763309 0.9966666 @ 0.000003430 -0.000010577 0.000007162 0.000019605 -0.000010909 0.000006421 0.000010804 -0.000003719 -0.000010548 -0.000018507 -0.000008444 -0.000008210 -0.000012931 -0.000007143 -0.000015902 0.000004055 -0.000002494 0.000004493 -0.000007078 -0.000001844 -0.000004594 -0.000001957 0.000008057 0.000000888 0.000005885 -0.000006228 -0.000005722 0.000022183 -0.000004830 0.000007123 0.000030938 0.000010176 -0.000021332 -0.000019760 -0.000006244 0.000030410 -0.000003996 0.000013547 -0.000015041 0.000015821 0.000005388 0.000004931 -0.000002043 -0.000001761 0.000000963 -0.000000104 0.000005622 0.000001004 -0.000007938 -0.000008275 0.000005937 -0.000000591 -0.000008306 -0.000000347 0.000001757 -0.000000044 0.000003247 0.000002957 0.000010407 0.000002442 -0.000023487 0.000034730 0.000001897 0.000009306 -0.000008343 0.000009391 -0.000000367 -0.000007051 -0.000002208 0.000001289 -0.000000533 0.000009977 0.000001386 -0.000003645 0.000001478 0.000001644 0.000008878 0.000003802 -0.000000104 0.000006613 -0.000003607 0.000001019 0.000003218 -0.000013572 -0.000005266 -0.000003734 -0.000011808 0.000008043 0.000001115 0.000004064 -0.000001698 -0.000004651 0.000008017 -0.000003248 -0.000008806 -0.000001399 -0.000001799 -0.000007641 -0.000010350 -0.000007644 0.000001668 -0.000013949 -0.000003400 0.000007982 -0.000013869 -0.000001728 -0.000006467 0.000007060 -0.000003995 -0.000008764 0.000004672 -0.000003821 0.000003828 0.000006974 -0.000002415 -0.000002719 -0.000002950 0.000000845 0.000014209 -0.000004357 -0.000013584 0.000007000 -0.000001435 0.000002046 -0.000005345 0.000012981 -0.000000847 0.000002917 -0.000004144 -0.000000450 -0.000000505 0.000003977 0.000001744 0.000016448 0.000001816 0.000002201 -0.000009293 0.000014544 0.000001803 -0.000003490 -0.000000329 324.6715031999998 AuxInfo=1/0/N:15,16,17,18,22,23,19,20,6,7,8,9,10,11,13,5,14,24,21,12,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,17.3,18.3,19.3/rA:47ClFONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s4;s3s11;s10;s12;s13;s13;s14;s14;s15;s16;s2s19s20;s17;s18;s1s22s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s3;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000060703 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H23ClFNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.6715031999998 0 1 AuxInfo=1/0/N:15,16,17,18,22,23,19,20,6,7,8,9,10,11,13,5,14,24,21,12,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,17.3,18.3,19.3/rA:47ClFONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s4;s3s11;s10;s12;s13;s13;s14;s14;s15;s16;s2s19s20;s17;s18;s1s22s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s3;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13967.inp" -scrdir="/scratch/" chk=000060703-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 000060703 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 35 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 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 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000422 0.000082 0.076971 0.025215 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.433098e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1980.5688360617 294 680 294 92 92 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.6715031999998 AuxInfo=1/0/N:15,16,17,18,22,23,19,20,6,7,8,9,10,11,13,5,14,24,21,12,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,17.3,18.3,19.3/rA:47ClFONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s4;s3s11;s10;s12;s13;s13;s14;s14;s15;s16;s2s19s20;s17;s18;s1s22s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s3;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.727209 0.000000 6.831611 10.719746 0.000000 8.272604 8.943542 2.662106 0.000000 11.229726 6.513621 5.164836 2.959923 0.000000 10.529151 6.540285 4.318492 2.499777 1.547424 0.000000 10.449575 8.013900 4.588245 2.493420 1.548013 2.523282 0.000000 9.149169 7.699169 3.496329 1.490304 2.550099 1.540267 2.927264 0.000000 9.060864 8.958110 3.821904 1.488183 2.555303 2.935767 1.541436 2.464877 0.000000 12.637938 5.748028 6.284900 4.393656 1.557143 2.581387 2.559805 3.945147 3.935095 0.000000 6.865292 10.159978 2.432851 1.485675 4.392819 3.838182 3.842387 2.484875 2.495593 5.865399 0.000000 6.163126 10.736278 1.457548 2.478254 5.320653 4.418979 4.877007 3.172431 3.775091 6.657675 1.567267 0.000000 13.618481 4.226447 7.292035 5.393090 2.578329 3.143498 3.930913 4.566891 5.130771 1.521810 6.811381 7.541662 0.000000 4.642792 12.201393 2.452312 3.813917 6.746511 5.921026 6.161111 4.609243 4.909720 8.115254 2.552589 1.520796 9.036086 0.000000 14.269238 3.703552 8.268632 6.093148 3.286418 4.008280 4.630694 5.205311 5.689219 2.553676 7.421847 8.324517 1.420611 9.775280 0.000000 14.063424 3.705095 7.560999 6.040686 3.565187 3.595572 4.914537 5.075739 6.062967 2.564006 7.429952 7.905660 1.418728 9.425576 2.437234 0.000000 4.108939 12.656120 3.761350 4.658562 7.537248 6.669487 7.089313 5.221517 5.738207 8.983836 3.262529 2.546696 9.778856 1.417377 10.379976 10.182908 0.000000 4.112974 13.243789 2.790320 4.630233 7.519441 6.814475 6.716212 5.648654 5.535378 8.799165 3.511746 2.552534 9.856907 1.415254 10.685887 10.247969 2.442321 0.000000 15.272617 2.422448 9.336207 7.227989 4.566977 5.018458 5.986253 6.168242 6.961893 3.860376 8.495567 9.324534 2.470575 10.777426 1.411848 2.829337 11.288524 11.767705 0.000000 15.080133 2.422692 8.710083 7.185142 4.775485 4.693252 6.212682 6.059764 7.275810 3.868729 8.504571 8.950017 2.470566 10.459402 2.829347 1.413700 11.107264 11.368741 2.465600 0.000000 15.630026 1.411560 9.502967 7.681537 5.148034 5.273511 6.630181 6.516446 7.632936 4.336492 8.958903 9.580141 2.814887 11.064971 2.416280 2.416465 11.602930 12.053122 1.405710 1.404209 0.000000 2.796334 14.051461 4.903657 5.965271 8.877591 8.064077 8.332365 6.613546 6.932176 10.332581 4.525418 3.851724 11.166482 2.462540 11.750331 11.589999 1.412886 2.832808 12.668583 12.520089 13.005885 0.000000 2.798966 14.587196 4.197447 5.943124 8.862913 8.185237 8.015633 6.958196 6.764845 10.171666 4.709627 3.853992 11.235802 2.458401 12.024206 11.647578 2.827281 1.413308 13.101238 12.754295 13.412343 2.461726 0.000000 1.828717 14.936064 5.050741 6.485434 9.445277 8.709633 8.716866 7.345587 7.355612 10.844224 5.097627 4.334467 11.807812 2.814076 12.486024 12.236188 2.424784 2.427981 13.490046 13.258306 13.825766 1.408208 1.407736 0.000000 11.454404 6.305878 5.824520 3.343968 1.112527 2.166781 2.168205 2.798669 2.803024 2.174320 4.608232 5.726868 2.769036 7.085797 2.966812 3.934423 7.706535 7.968148 4.195394 4.936739 5.007049 9.027199 9.254123 9.703126 0.000000 11.219447 5.623239 5.151681 3.448421 2.194887 1.105935 3.493364 2.172847 3.933515 2.844760 4.645812 5.137832 2.825565 6.627357 3.571519 3.042049 7.238329 7.625001 4.334057 3.905655 4.443714 8.648659 8.977062 9.404778 2.495906 0.000000 10.509213 6.935996 3.921592 2.774985 2.180384 1.108854 2.806782 2.169663 3.351891 2.798161 4.098371 4.361632 3.481155 5.875267 4.612027 3.641977 6.786777 6.617881 5.608144 4.834096 5.666326 8.165082 8.023667 8.682813 3.084866 1.785677 0.000000 10.425443 8.398107 4.229675 2.769159 2.181830 2.808265 1.108500 3.344201 2.171030 2.778596 4.102325 4.844760 4.236357 6.127528 5.186169 5.000152 7.217404 6.511832 6.525919 6.379114 6.999350 8.441450 7.842392 8.689996 3.086474 3.829698 2.636654 0.000000 11.094905 8.279479 5.542982 3.443672 2.194253 3.493445 1.107851 3.926869 2.173132 2.807763 4.655518 5.812341 4.190692 6.998684 4.689587 5.346083 7.900414 7.477554 6.091364 6.617461 6.895573 9.080756 8.713674 9.420739 2.496161 4.350948 3.828595 1.786678 0.000000 8.766508 7.996977 3.211570 2.118510 3.506263 2.179650 3.921420 1.104866 3.409661 4.752037 2.651523 2.794136 5.221997 4.218244 5.927017 5.473797 4.758524 5.342641 6.746897 6.349418 6.907681 6.171365 6.634906 6.960226 3.811771 2.515747 2.476738 4.152030 4.967211 0.000000 9.370169 7.552230 4.385075 2.150899 2.844145 2.186315 3.358181 1.118746 2.759473 4.290469 2.812389 3.764585 4.731659 5.040012 5.065460 5.381850 5.396674 6.193418 5.943389 6.219963 6.440838 6.749388 7.407049 7.620722 2.633790 2.488187 3.095552 4.046251 4.172071 1.791743 0.000000 9.289354 8.885791 4.668053 2.156691 2.845238 3.366517 2.182815 2.766320 1.118881 4.275090 2.832649 4.317522 5.297961 5.338936 5.578909 6.359590 5.931796 6.093908 6.795838 7.459038 7.614854 7.087104 7.225686 7.640592 2.634456 4.179441 4.053531 3.093152 2.480422 3.764148 2.589137 0.000000 8.604233 9.994290 3.788842 2.112815 3.513664 3.929382 2.185805 3.407745 1.105257 4.738939 2.664976 3.865418 6.053757 4.759020 6.647108 6.985611 5.682998 5.130806 7.962109 8.251884 8.648064 6.739876 6.278726 6.974281 3.819119 4.973290 4.159030 2.481364 2.523665 4.218507 3.755243 1.793302 0.000000 13.116287 6.215048 6.934328 4.942872 2.172520 3.515960 2.703992 4.715743 4.163261 1.108854 6.380916 7.314989 2.163866 8.710492 2.770271 3.355101 9.595503 9.318399 4.136828 4.555056 4.829020 10.900804 10.656629 11.358129 2.528222 3.864779 3.771771 2.992680 2.491062 5.627746 4.961842 4.405738 4.826148 0.000000 12.589985 6.224372 5.992276 4.530178 2.178711 2.798782 2.818912 4.211856 4.229157 1.107806 6.011356 6.592667 2.167190 8.053154 3.449343 2.665300 9.043095 8.617739 4.627797 4.071683 4.837059 10.382304 10.011268 10.792072 3.084229 3.170403 2.558083 2.582582 3.198743 4.877470 4.800941 4.811872 4.903386 1.778240 0.000000 6.894749 10.111403 3.398476 2.179617 4.741454 4.173951 4.411794 2.674950 3.027524 6.279248 1.113329 2.219397 7.062007 2.916695 7.492088 7.718607 3.125607 4.087365 8.468287 8.673412 8.987071 4.370043 5.107913 5.197734 4.711709 4.799041 4.655840 4.879354 5.156172 2.795295 2.565275 2.959018 3.352638 6.797838 6.583504 0.000000 6.518674 10.964058 2.783842 2.109659 4.876527 4.604790 3.999052 3.399602 2.547181 6.313209 1.105131 2.179562 7.409528 2.671465 8.001889 8.135733 3.456134 3.266344 9.162012 9.282361 9.716825 4.492884 4.347969 4.839090 5.088616 5.510876 4.821526 4.218947 4.628317 3.712438 3.680060 2.878055 2.254813 6.670934 6.443578 1.796526 0.000000 6.616263 10.236059 2.113000 2.858778 5.403208 4.256121 5.276375 3.001132 4.305107 6.707630 2.197800 1.114015 7.389311 2.154599 8.149488 7.616148 2.732324 3.353140 9.018156 8.535285 9.166835 4.105971 4.544120 4.818396 5.763764 4.763325 4.234705 5.300382 6.285010 2.276537 3.541816 4.756024 4.632343 7.486222 6.669929 2.473168 3.086014 0.000000 14.107720 4.586363 8.363729 5.995710 3.243143 4.260654 4.379239 5.272148 5.367672 2.753872 7.271664 8.343298 2.180519 9.732755 1.096691 3.433300 10.307481 10.625349 2.168116 3.925987 3.410060 11.636944 11.922617 12.361000 2.671008 4.022024 4.985724 5.092553 4.231855 6.129405 5.003831 5.102761 6.272464 2.631782 3.797798 7.294700 7.741598 8.271749 0.000000 13.730492 4.588408 7.066959 5.896711 3.728606 3.540077 4.897631 5.037651 6.050196 2.770247 7.282478 7.578579 2.177656 9.093273 3.432679 1.096173 9.946625 9.822994 3.925493 2.170096 3.409991 11.342446 11.232975 11.903452 4.360065 3.147524 3.250438 4.748030 5.443921 5.320868 5.556918 6.527448 6.894445 3.648661 2.425067 7.699811 7.982810 7.305670 4.342323 0.000000 7.678936 9.932215 1.013467 1.937248 4.201120 3.468560 3.608650 2.832041 3.003950 5.295886 2.270299 1.946572 6.357821 3.214673 7.345058 6.698351 4.449961 3.640338 8.459380 7.899567 8.672817 5.667732 5.050872 5.887533 4.917508 4.392815 3.069295 3.233921 4.586833 2.800627 3.801994 3.943503 3.087273 5.924331 5.016920 3.302043 2.670391 2.512859 7.425334 6.237837 0.000000 4.963750 12.012850 4.144176 4.569310 7.274417 6.341845 7.027662 4.847742 5.698554 8.743834 3.254812 2.757146 9.397478 2.185383 9.902019 9.788305 1.097181 3.440364 10.717675 10.613200 11.028005 2.167492 3.924295 3.416289 7.332545 6.776033 6.588468 7.278980 7.860156 4.329266 4.857361 5.755499 5.836795 9.399887 8.898040 2.803052 3.700656 2.585297 9.846031 9.636611 4.690204 0.000000 4.984844 13.061751 2.383095 4.489702 7.214288 6.580214 6.317845 5.606019 5.306476 8.375906 3.661875 2.735238 9.513008 2.161381 10.437384 9.878589 3.425202 1.093605 11.570195 11.064689 11.826438 3.926020 2.186130 3.428295 7.788093 7.462074 6.244285 5.954281 7.064645 5.376299 6.298950 6.028184 4.822694 8.864993 8.084859 4.471982 3.360280 3.630970 10.403919 9.378255 3.183019 4.333739 0.000000 15.869454 2.644986 10.166298 7.931817 5.337317 5.863185 6.701013 6.878082 7.589618 4.748241 9.130659 10.050477 3.469894 11.462471 2.195834 3.923060 11.887115 12.495289 1.093961 3.447277 2.170634 13.242480 13.795985 14.115510 4.786670 5.183914 6.551467 7.343597 6.706279 7.485193 6.504211 7.281829 8.584605 4.881218 5.600059 9.002287 9.771997 9.742233 2.522731 5.019164 9.298073 11.264940 12.353099 0.000000 15.539248 2.647329 9.134187 7.860397 5.647144 5.366230 7.052175 6.703612 8.088496 4.758938 9.142539 9.429794 3.469041 10.929120 3.922994 2.196683 11.579837 11.825008 3.447996 1.093853 2.170059 12.988607 13.208929 13.720867 5.898690 4.543397 5.355600 7.111263 7.530379 6.843551 6.941359 8.343291 9.050727 5.496304 4.779339 9.336483 9.966962 8.941573 5.019574 2.524249 8.384829 11.086486 11.507117 4.335484 0.000000 2.922862 14.509776 5.887498 6.742203 9.585727 8.755270 9.125611 7.261910 7.695325 11.071755 5.292733 4.732595 11.825273 3.457275 12.322451 12.253437 2.187295 3.926540 13.174410 13.110891 13.525124 1.093795 3.449259 2.177606 9.640433 9.256939 8.940089 9.318588 9.858443 6.795298 7.265074 7.729304 7.564767 11.648755 11.189710 4.941746 5.314581 4.835131 12.193296 12.064177 6.616113 2.506370 5.019717 13.688963 13.578104 0.000000 2.925821 15.416402 4.829602 6.709311 9.563558 8.953091 8.612198 7.811330 7.429836 10.807298 5.570910 4.736926 11.942330 3.452845 12.782203 12.350910 3.921206 2.186157 13.903129 13.504939 14.210198 3.448862 1.094020 2.176341 10.015025 9.794775 8.712472 8.345383 9.257276 7.528219 8.321346 7.954765 6.830575 11.244765 10.577622 6.065254 5.099317 5.484331 12.673149 11.883296 5.666974 5.018124 2.535084 14.624027 13.949514 4.346294 0.000000 C20H23ClFNO 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 0 324.6715031999998 AuxInfo=1/0/N:15,16,17,18,22,23,19,20,6,7,8,9,10,11,13,5,14,24,21,12,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,17.3,18.3,19.3/rA:47ClFONCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s4;s3s11;s10;s12;s13;s13;s14;s14;s15;s16;s2s19s20;s17;s18;s1s22s23;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s16;s3;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7573602 0.0521059 0.0509749 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= 18915 NPrTT= 94967 LenC2= 14489 LenP2D= 44719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.64D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 262 265 266 266 266 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1464.02300474482 -1464.10369917040 -0.080694425574 -1464.36524355967 -0.261544389271 -1464.38082719335 -0.015583633682 -1464.40683761813 -0.026010424778 -1464.40846842656 -0.001630808427 -1464.40856077248 -0.000092345927 -1464.40857515474 -0.000014382253 -1464.40871108607 -0.000135931330 -1464.40871514304 -0.000004056973 -1464.40871297477 0.000002168268 -1464.40871628300 -0.000003308231 -1464.40871632701 -0.000000044006 -1464.40871632813 -0.000000001124 -1464.40871632818 -0.000000000045 -1464.40871632822 -0.000000000042 -1464.40871633 16 1.457974747035e+03 -7.394605519296e+03 2.491653219871e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 4.26D+02 8.24D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.17D+02 1.99D+00. 141 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 7.22D-01 1.29D-01. 141 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 7.06D-04 3.51D-03. 87 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 9.11D-08 2.04D-05. 9 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.01D-11 2.59D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 2.96D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 663 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.851 22.420 187.295 -0.628 10.676 182.131 474.318 63.940 352.900 4.314 37.391 367.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6047.700S Sun Jun 4 13:55:51 2017 -100.69671 -24.27462 -18.74135 -14.01661 -9.99400 -9.96282 -9.95580 -9.93614 -9.93557 -9.93427 -9.92785 -9.92471 -9.92413 -9.92325 -9.92272 -9.91874 -9.91848 -9.91758 -9.91618 -9.91591 -9.91149 -9.90795 -9.90675 -9.90329 -9.17574 -7.00142 -6.98781 -6.98751 -1.10220 -0.92188 -0.85785 -0.80454 -0.79864 -0.75987 -0.75368 -0.70960 -0.69704 -0.69621 -0.69227 -0.68502 -0.65638 -0.62382 -0.58425 -0.57915 -0.57329 -0.56026 -0.55158 -0.53365 -0.52012 -0.50865 -0.48620 -0.46489 -0.45239 -0.44644 -0.44427 -0.43575 -0.43032 -0.42220 -0.41235 -0.41029 -0.40574 -0.39717 -0.39646 -0.39301 -0.39023 -0.38596 -0.38215 -0.37607 -0.36507 -0.35749 -0.35381 -0.34630 -0.33895 -0.32823 -0.32466 -0.32017 -0.31767 -0.31636 -0.31272 -0.30661 -0.29560 -0.28975 -0.28225 -0.28063 -0.27094 -0.26299 -0.24466 -0.23495 -0.22262 -0.21929 -0.20780 -0.19410 -0.05664 -0.04649 -0.04531 -0.04149 -0.00959 0.04222 0.05307 0.07134 0.07472 0.07966 0.08248 0.08578 0.09187 0.09360 0.10054 0.10175 0.10471 0.11386 0.11804 0.12618 0.12721 0.13141 0.13629 0.13881 0.14384 0.14663 0.14955 0.15252 0.15712 0.15882 0.16296 0.16813 0.17155 0.18128 0.18404 0.18471 0.19077 0.19800 0.19968 0.20508 0.20695 0.21236 0.21978 0.22943 0.23496 0.25156 0.26170 0.26758 0.26969 0.27462 0.28074 0.28305 0.28771 0.29233 0.29451 0.30365 0.31031 0.31312 0.31788 0.32392 0.32560 0.33005 0.33386 0.33911 0.34283 0.34609 0.34940 0.35221 0.35659 0.35994 0.36358 0.36956 0.37449 0.37540 0.38719 0.39102 0.39357 0.39993 0.40354 0.40891 0.41340 0.41423 0.42282 0.42470 0.43335 0.44037 0.44878 0.45490 0.45624 0.46379 0.47688 0.48289 0.49578 0.50454 0.50771 0.51579 0.51891 0.52410 0.53658 0.55219 0.55546 0.56887 0.60045 0.60984 0.61578 0.61779 0.62870 0.63421 0.64184 0.65082 0.67889 0.68719 0.69642 0.70033 0.70616 0.73382 0.74369 0.76037 0.76905 0.77920 0.79226 0.81897 0.82438 0.83852 0.86215 0.87995 0.88942 0.89309 0.89565 0.90552 0.91054 0.91389 0.92625 0.94559 0.94941 0.95909 0.96765 0.97057 0.98855 1.00718 1.01146 1.02242 1.03185 1.03664 1.04569 1.05964 1.06529 1.08638 1.09352 1.09704 1.10957 1.14142 1.15224 1.15873 1.16151 1.17669 1.17988 1.19163 1.20349 1.20654 1.22272 1.25094 1.25911 1.32543 1.34207 1.37074 1.38591 1.43233 1.45965 1.48739 1.50119 1.56166 1.76451 1.92739 5.88102 5.91165 5.91644 8.80691 22.29101 22.30932 22.46553 22.50069 22.51374 22.55417 22.56707 22.57024 22.57793 22.59673 22.61892 22.63324 22.66234 22.66972 22.67727 22.68052 22.69028 22.69691 22.76088 22.77522 31.52231 41.55822 52.98901 217.70753 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 Cl F O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.068973 -0.208275 -0.476061 -0.157198 -0.008410 -0.440389 -0.435346 -0.368150 -0.388270 -0.619399 -0.406649 -0.203983 0.516296 0.459902 -0.368086 -0.392689 -0.410550 -0.393322 -0.372859 -0.373525 0.312617 -0.217865 -0.207113 -0.104519 0.215500 0.222010 0.198868 0.208844 0.199306 0.226059 0.190864 0.188129 0.224393 0.211947 0.215847 0.206898 0.243201 0.211516 0.237119 0.240576 0.355289 0.233937 0.289309 0.253669 0.254921 0.252233 0.252380 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 Cl F O N C C C C C C C C C C C C C C C C C C C C -0.068973 -0.208275 -0.120772 -0.157198 0.207089 -0.019511 -0.027196 0.048773 0.024252 -0.191606 0.043451 0.007533 0.516296 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