Gaussian 09 GINC-KIMIK2065 CBGUSER 000227163 EM64L-G09RevD.01 8-Jan-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 422.0500999999997 0 1 AuxInfo=1/0/N:18,19,16,17,24,25,26,27,20,21,22,23,7,12,13,8,9,14,15,10,11,1,2,3,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:51ClClClClNNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s8;s9;s5s12;s6s13;s10;s11;s14s16;s15s17;s5;s5;s6;s6;s1s20;s2s21;s3s22;s4s23;s7;s7;s12;s13;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8126.inp" -scrdir="/scratch/" chk=000227163.chk nprocshared=4 mem=3800MB #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 000227163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 35 35 35 35 14 14 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 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 24 25 26 27 14 20 21 15 22 23 8 9 28 29 10 12 11 13 11 16 17 14 30 15 31 18 19 18 32 19 33 34 35 24 36 37 25 38 39 26 40 41 27 42 43 44 45 46 47 48 49 50 51 1.7813 1.7813 1.7814 1.7813 1.4126 1.4483 1.4483 1.4126 1.4484 1.4483 1.5144 1.5144 1.0937 1.0939 1.413 1.3839 1.413 1.3838 1.4471 1.3849 1.3849 1.3959 1.0826 1.396 1.0825 1.4056 1.4056 1.3982 1.0849 1.3981 1.0849 1.0847 1.0848 1.5206 1.0989 1.0968 1.5206 1.099 1.0969 1.5206 1.0988 1.0968 1.5206 1.0989 1.0968 1.0927 1.0951 1.0928 1.095 1.0929 1.0951 1.0928 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 14 14 20 15 15 22 8 8 8 9 9 28 7 7 10 7 7 11 8 8 11 9 9 10 8 8 14 9 9 15 5 5 12 6 6 13 10 10 18 11 11 19 14 14 16 15 15 17 5 5 5 24 24 36 5 5 5 25 25 38 6 6 6 26 26 40 6 6 6 27 27 42 1 1 1 20 20 44 2 2 2 21 21 46 3 3 3 22 22 48 4 4 4 23 23 50 5 5 5 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 20 21 21 22 23 23 9 28 29 28 29 29 10 12 12 11 13 13 11 16 16 10 17 17 14 30 30 15 31 31 12 18 18 13 19 19 18 32 32 19 33 33 16 34 34 17 35 35 24 36 37 36 37 37 25 38 39 38 39 39 26 40 41 40 41 41 27 42 43 42 43 43 20 44 45 44 45 45 21 46 47 46 47 47 22 48 49 48 49 49 23 50 51 50 51 51 120.3547 120.3447 119.2976 120.3469 120.3534 119.2967 101.757 110.7487 110.7434 110.7489 110.7485 111.6895 110.492 128.0094 121.4986 110.4935 128.0032 121.5033 108.6308 120.5268 130.8424 108.6266 120.529 130.8444 117.9579 117.6298 124.412 117.9515 117.6371 124.4111 119.6737 119.5144 120.8119 119.6643 119.5273 120.8083 118.2638 121.5785 120.1576 118.257 121.5844 120.1585 120.941 123.3016 115.7568 120.9508 123.2886 115.7599 111.0245 109.2547 112.0414 108.2001 112.2932 103.6706 111.0226 109.2571 112.0257 108.2781 112.2006 103.7095 111.0171 109.2499 112.0282 108.2817 112.2026 103.7145 111.0276 109.2547 112.042 108.2012 112.2907 103.6679 111.4248 107.0348 107.24 112.9912 110.5763 107.2933 111.4304 107.0238 107.2734 112.8624 110.6323 107.345 111.4241 107.0242 107.2743 112.8634 110.6349 107.3467 111.4263 107.0369 107.2481 112.9804 110.5744 107.2953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 14 14 14 21 21 21 14 14 14 20 20 20 22 22 23 23 15 15 15 23 23 23 15 15 15 22 22 22 9 9 28 28 29 29 8 8 28 28 29 29 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 16 16 8 8 11 11 9 9 10 10 8 8 30 30 9 9 31 31 5 5 12 12 6 6 13 13 10 10 32 32 11 11 33 33 5 5 5 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 6 6 6 40 40 40 41 41 41 6 6 6 42 42 42 43 43 43 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 12 18 12 18 24 36 37 24 36 37 25 38 39 25 38 39 13 19 13 19 26 40 41 26 40 41 27 42 43 27 42 43 10 12 10 12 10 12 11 13 11 13 11 13 11 16 11 16 14 30 14 30 10 17 10 17 15 31 15 31 9 17 9 17 18 32 18 32 19 33 19 33 5 18 5 18 6 19 6 19 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 1 44 45 1 44 45 1 44 45 2 46 47 2 46 47 2 46 47 3 48 49 3 48 49 3 48 49 4 50 51 4 50 51 4 50 51 -179.9978 -0.0074 -0.6309 179.3596 -80.2166 160.5283 46.2289 100.4098 -18.8452 -133.1447 -80.2303 160.4179 46.0785 99.1433 -20.2085 -134.5479 -0.6686 179.3584 179.9662 -0.0068 -80.2277 160.4241 46.0815 99.1442 -20.204 -134.5466 -80.2181 160.5236 46.2271 100.41 -18.8482 -133.1448 0.0036 179.9856 117.7662 -62.2518 -117.7562 62.2257 -0.0034 179.9998 -117.7658 62.2373 117.7528 -62.244 -0.0026 179.9822 -179.986 -0.0012 -179.9915 0.191 -0.0113 -179.8288 0.002 -179.9885 179.9991 0.0086 179.9851 0.1741 -0.0115 -179.8224 0.0004 179.9896 -179.9823 0.0069 0.0175 -179.9336 179.9985 0.0474 0.0032 -179.9461 -179.9849 0.0657 179.9976 0.0072 -0.1984 179.8113 -179.9698 0.0029 -0.1728 179.7999 -179.9811 -0.292 0.0093 179.6984 179.9815 -0.3217 0.0089 179.7056 -0.0215 -179.733 179.9303 0.2188 -0.0117 -179.7302 179.9383 0.2198 179.6388 59.0851 -61.193 -60.4761 178.9702 58.6921 53.3325 -67.2212 172.5007 179.637 59.1843 -61.1121 -60.4266 179.1206 58.8242 53.4251 -67.0276 172.676 179.6336 59.1842 -61.1168 -60.44 179.1106 58.8096 53.421 -67.0284 172.6706 179.6328 59.083 -61.189 -60.4795 178.9707 58.6986 53.3251 -67.2247 172.5033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 124886 LenC2= 18551 LenP2D= 54978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 2.04D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00493 0.00494 0.00494 0.00576 0.00897 0.01052 0.01053 0.01062 0.01149 0.01178 0.01383 0.01526 0.01556 0.01757 0.01851 0.01898 0.01950 0.01984 0.01992 0.02061 0.02086 0.02092 0.02172 0.02206 0.02207 0.02217 0.02219 0.02227 0.02515 0.04420 0.04431 0.04447 0.04606 0.04884 0.05041 0.05503 0.05505 0.05512 0.05561 0.05616 0.05618 0.05643 0.05816 0.05819 0.05829 0.05830 0.06823 0.08493 0.08789 0.09242 0.09255 0.09261 0.09283 0.12731 0.12739 0.12745 0.12957 0.14419 0.15620 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16106 0.16138 0.19110 0.21087 0.21898 0.21904 0.21947 0.22259 0.22272 0.22272 0.22441 0.22506 0.23176 0.23521 0.23545 0.24376 0.24544 0.24613 0.25000 0.25000 0.25000 0.25000 0.25028 0.26974 0.27639 0.27643 0.27647 0.28591 0.30253 0.30263 0.30309 0.30310 0.30314 0.33800 0.33804 0.33812 0.33847 0.33962 0.34037 0.34038 0.34227 0.34231 0.34234 0.34238 0.34333 0.34378 0.34479 0.34491 0.34501 0.34662 0.34809 0.35106 0.35404 0.35425 0.35445 0.35684 0.35839 0.37123 0.37829 0.37835 0.38456 0.38471 0.38956 0.39969 0.41197 0.42314 0.42803 0.43600 0.43696 0.44424 0.45810 0.46888 0.47137 0.47444 0.47950 0.48322 0.55906 RFO step: Lambda=-7.95621357D-08. 1 2 0.00038765 0.00000008 0.00000005 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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0.00010 -0.00005 0.00009 -0.00006 -0.00017 -0.00008 0.00001 0.00010 -0.00015 -0.00008 0.00000 0.00007 0.00005 -0.00005 0.00000 -0.00009 0.00004 -0.00003 0.00000 -0.00007 0.00003 0.00010 0.00002 0.00011 0.00018 0.00009 0.00009 0.00016 0.00008 -0.00006 -0.00002 -0.00013 -0.00011 -0.00007 -0.00018 -0.00018 -0.00014 -0.00025 -0.00006 -0.00002 -0.00013 -0.00013 -0.00009 -0.00020 -0.00019 -0.00015 -0.00026 0.00003 0.00009 0.00001 0.00009 0.00015 0.00007 0.00007 0.00014 0.00006 3.57644 3.57697 3.57697 3.57644 2.68097 2.78144 2.78031 2.68097 2.78031 2.78144 2.88593 2.88593 2.09343 2.09343 2.69759 2.64707 2.69759 2.64707 2.77958 2.66631 2.66631 2.70702 2.06862 2.70702 2.06862 2.70430 2.70430 2.66466 2.07097 2.66466 2.07097 2.06702 2.06702 2.91237 2.08738 2.08704 2.91211 2.08742 2.08692 2.91212 2.08742 2.08693 2.91237 2.08738 2.08704 2.07727 2.07906 2.07708 2.07911 2.07708 2.07911 2.07727 2.07906 2.11874 2.12035 2.04409 2.12035 2.11874 2.04409 1.79575 1.95230 1.95297 1.95297 1.95230 1.85995 1.91651 2.24377 2.12289 1.91651 2.24377 2.12289 1.89801 2.07614 2.30904 1.89801 2.07614 2.30904 2.09087 2.08101 2.11129 2.09087 2.08101 2.11129 2.11157 2.10864 2.06298 2.11157 2.10864 2.06298 2.09278 2.11102 2.07936 2.09278 2.11103 2.07936 2.12069 2.10040 2.06208 2.12069 2.10040 2.06208 1.93663 1.90712 1.93640 1.90217 1.91934 1.86030 1.93418 1.90755 1.93754 1.90384 1.91971 1.85923 1.93418 1.90755 1.93754 1.90384 1.91971 1.85924 1.93663 1.90712 1.93640 1.90217 1.91935 1.86030 1.90785 1.84942 1.84704 1.96388 1.95945 1.92900 1.91021 1.84915 1.84671 1.96272 1.95941 1.92855 1.91021 1.84915 1.84671 1.96273 1.95941 1.92855 1.90785 1.84942 1.84704 1.96388 1.95945 1.92900 -3.07551 0.06562 0.06196 -3.08010 -1.47985 2.70546 0.65932 1.66569 -0.43218 -2.47832 -1.48582 2.69868 0.65289 1.65181 -0.44687 -2.49265 0.06193 -3.08014 -3.07554 0.06557 -1.48586 2.69865 0.65287 1.65179 -0.44689 -2.49268 -1.47991 2.70542 0.65927 1.66563 -0.43223 -2.47838 0.00098 3.13519 2.10000 -1.04897 -2.09759 1.03662 0.00098 3.13518 -2.09759 1.03662 2.10000 -1.04898 -0.00253 3.13885 -3.13734 0.00404 -3.14036 -0.00481 -0.00693 3.12863 -0.00253 3.13885 -3.13734 0.00404 -3.14037 -0.00481 -0.00693 3.12863 0.00315 -3.13818 -3.13819 0.00366 0.00253 3.13824 -3.13934 -0.00363 0.00253 3.13824 -3.13934 -0.00363 -3.13882 0.00323 0.00892 -3.13222 -3.13883 0.00323 0.00891 -3.13222 -3.13786 0.00930 0.00328 -3.13275 -3.13785 0.00930 0.00328 -3.13276 -0.00618 3.12996 3.14118 -0.00585 -0.00619 3.12997 3.14118 -0.00585 3.12865 1.07895 -1.11048 -1.05373 -3.10343 0.99033 0.97963 -1.07007 3.02368 3.11926 1.06907 -1.11880 -1.06304 -3.11322 0.98209 0.97020 -1.07998 3.01534 3.11926 1.06908 -1.11879 -1.06304 -3.11322 0.98209 0.97021 -1.07998 3.01534 3.12866 1.07896 -1.11047 -1.05373 -3.10342 0.99033 0.97963 -1.07007 3.02369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000012 0.001387 0.000388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.775256e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 24 25 26 27 14 20 21 15 22 23 8 9 28 29 10 12 11 13 11 16 17 14 30 15 31 18 19 18 32 19 33 34 35 24 36 37 25 38 39 26 40 41 27 42 43 44 45 46 47 48 49 50 51 1.8926 1.8928 1.8928 1.8926 1.4188 1.4719 1.4713 1.4188 1.4713 1.4719 1.5272 1.5272 1.1078 1.1078 1.4275 1.4008 1.4275 1.4008 1.4709 1.411 1.411 1.4325 1.0947 1.4325 1.0947 1.431 1.431 1.4101 1.0959 1.4101 1.0959 1.0938 1.0938 1.5411 1.1046 1.1044 1.541 1.1046 1.1044 1.541 1.1046 1.1044 1.5411 1.1046 1.1044 1.0993 1.1002 1.0992 1.1002 1.0992 1.1002 1.0993 1.1002 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 14 14 20 15 15 22 8 8 8 9 9 28 7 7 10 7 7 11 8 8 11 9 9 10 8 8 14 9 9 15 5 5 12 6 6 13 10 10 18 11 11 19 14 14 16 15 15 17 5 5 5 24 24 36 5 5 5 25 25 38 6 6 6 26 26 40 6 6 6 27 27 42 1 1 1 20 20 44 2 2 2 21 21 46 3 3 3 22 22 48 4 4 4 23 23 50 5 5 5 6 6 6 7 7 7 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 20 21 21 22 23 23 9 28 29 28 29 29 10 12 12 11 13 13 11 16 16 10 17 17 14 30 30 15 31 31 12 18 18 13 19 19 18 32 32 19 33 33 16 34 34 17 35 35 24 36 37 36 37 37 25 38 39 38 39 39 26 40 41 40 41 41 27 42 43 42 43 43 20 44 45 44 45 45 21 46 47 46 47 47 22 48 49 48 49 49 23 50 51 50 51 51 121.3995 121.4831 117.117 121.4831 121.3998 117.1168 102.8862 111.8554 111.8945 111.8945 111.8554 106.5799 109.8093 128.5581 121.6313 109.8093 128.5581 121.6313 108.7475 118.9553 132.2972 108.7475 118.9553 132.2972 119.7976 119.2312 120.9703 119.7976 119.2313 120.9702 120.9766 120.8209 118.2025 120.9764 120.8211 118.2024 119.9067 120.9538 119.1387 119.9067 120.9538 119.1387 121.505 120.3482 118.1461 121.505 120.3483 118.146 110.9607 109.2648 110.9434 108.9896 109.9825 106.5805 110.8138 109.2964 111.0058 109.0907 110.0002 106.5208 110.8137 109.2965 111.0057 109.0908 110.0 106.5208 110.9605 109.2652 110.9433 108.99 109.9822 106.5804 109.3166 105.9626 105.8246 112.5264 112.2711 110.5157 109.455 105.9457 105.8065 112.4567 112.2685 110.4908 109.4549 105.9457 105.8065 112.4566 112.2685 110.4909 109.3166 105.9626 105.8246 112.5262 112.2711 110.5157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 21 21 14 14 14 21 21 21 14 14 14 20 20 20 22 22 23 23 15 15 15 23 23 23 15 15 15 22 22 22 9 9 28 28 29 29 8 8 28 28 29 29 7 7 12 12 7 7 10 10 7 7 13 13 7 7 11 11 8 8 16 16 8 8 11 11 9 9 10 10 8 8 30 30 9 9 31 31 5 5 12 12 6 6 13 13 10 10 32 32 11 11 33 33 5 5 5 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 6 6 6 40 40 40 41 41 41 6 6 6 42 42 42 43 43 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 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 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 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 22 22 22 22 22 22 23 23 23 23 23 23 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 12 18 12 18 24 36 37 24 36 37 25 38 39 25 38 39 13 19 13 19 26 40 41 26 40 41 27 42 43 27 42 43 10 12 10 12 10 12 11 13 11 13 11 13 11 16 11 16 14 30 14 30 10 17 10 17 15 31 15 31 9 17 9 17 18 32 18 32 19 33 19 33 5 18 5 18 6 19 6 19 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 1 44 45 1 44 45 1 44 45 2 46 47 2 46 47 2 46 47 3 48 49 3 48 49 3 48 49 4 50 51 4 50 51 4 50 -176.2151 3.7477 3.5724 -176.4648 -84.7947 155.0057 37.7837 95.4089 -24.7907 -142.0127 -85.142 154.6049 37.3998 94.6543 -25.5988 -142.8039 3.5761 -176.4603 -176.2121 3.7515 -85.1408 154.6058 37.4006 94.6561 -25.5973 -142.8025 -84.7928 155.007 37.7849 95.4101 -24.7901 -142.0122 0.0559 179.6326 120.3154 -60.1079 -120.1767 59.4 0.0555 179.6323 -120.1771 59.3997 120.315 -60.1082 -0.1441 179.8439 -179.7554 0.2326 -179.9336 -0.2792 -0.4013 179.2531 -0.1439 179.8441 -179.7552 0.2327 -179.9332 -0.2795 -0.4009 179.2529 0.1797 -179.8061 -179.8062 0.2081 0.147 179.8073 -179.8684 -0.208 0.1465 179.807 -179.8688 -0.2084 -179.8472 0.189 0.5046 -179.4592 -179.8473 0.1883 0.5051 -179.4594 -179.7764 0.537 0.1874 -179.4991 -179.7766 0.5375 0.1879 -179.4979 -0.3569 179.3363 179.9766 -0.3302 -0.3568 179.3357 179.9765 -0.3309 179.2566 61.8137 -63.6266 -60.3804 -177.8233 56.7364 56.123 -61.3199 173.2398 178.7233 61.2542 -64.0952 -60.9011 -178.3703 56.2804 55.5988 -61.8704 172.7802 178.7238 61.2546 -64.0948 -60.9004 -178.3695 56.2811 55.5995 -61.8696 172.781 179.2574 61.8146 -63.6258 -60.379 -177.8218 56.7378 56.1244 -61.3185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 422.0500999999997 AuxInfo=1/0/N:18,19,16,17,24,25,26,27,20,21,22,23,7,12,13,8,9,14,15,10,11,1,2,3,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:51ClClClClNNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s8;s9;s5s12;s6s13;s10;s11;s14s16;s15s17;s5;s5;s6;s6;s1s20;s2s21;s3s22;s4s23;s7;s7;s12;s13;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2025896 0.0446419 0.0389173 -14.03025 -9.95306 -9.95304 -9.95182 -9.95181 -9.95025 -9.95025 -9.94930 -9.94929 -9.94777 -9.94776 -9.90693 -9.90693 -9.90583 -9.90009 -9.90007 -9.89851 -9.89850 -9.89811 -9.89810 -9.89474 -9.89452 -9.17748 -9.17748 -9.17633 -9.17632 -7.00283 -7.00283 -7.00168 -7.00167 -6.98942 -6.98942 -6.98915 -6.98915 -6.98827 -6.98826 -6.98799 -6.98798 -0.89269 -0.89261 -0.81596 -0.80630 -0.80629 -0.80024 -0.79794 -0.77375 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0.01315 0.00986 -0.01950 0.01946 -0.02137 -0.02270 0.00780 -0.00422 -0.00516 -0.05016 -0.00398 -0.00098 -0.05414 0.03466 -0.07432 0.03364 -0.00581 0.00556 -0.03828 0.01134 0.02252 0.03901 -0.03110 -0.03861 0.03310 -0.00517 0.00421 -0.00104 0.00064 0.00977 0.03948 0.04532 -0.01738 -0.00258 0.02532 0.13482 0.13436 0.02470 -0.02660 -0.02341 0.00540 -0.00187 -0.02041 0.04404 0.05545 0.05223 0.03974 -0.10778 -0.07992 0.02012 0.04672 -0.47498 0.40465 -0.44464 -0.26968 0.04473 -0.15411 0.21574 -0.16805 -0.23856 -0.24836 0.08956 -0.18530 -0.26088 0.04361 0.01623 0.24684 0.25077 -0.47939 -0.28467 -0.73074 0.07007 0.37364 1.16274 0.34814 0.16554 0.42683 -0.29429 -0.69138 0.30408 0.20958 0.11816 0.00484 -0.25060 -0.00413 0.66258 -0.15502 -0.09052 0.14039 0.13303 0.03848 0.89734 -0.50435 -0.11471 -0.22098 -0.21037 0.38491 -0.26758 -0.11492 -0.26729 -0.02887 -0.16837 -0.49965 0.56963 -0.25370 -0.52393 0.38639 0.23087 -0.08755 -0.18639 0.11093 -0.02396 0.07816 0.18456 -0.27747 -0.39383 0.04101 0.01803 0.15725 -0.02883 0.18738 -0.26644 0.24635 -0.21164 0.05723 -0.14292 -0.04641 -0.12458 -0.19644 -0.42331 -0.32284 -0.17422 0.36871 -0.20896 -0.13243 -0.21839 -0.17211 0.33975 -0.17350 0.31637 -0.24044 0.16428 0.21324 -0.11290 -0.23551 -0.02502 -0.23140 -0.20004 -0.24050 0.38514 0.30062 0.19246 -0.03533 -0.14848 0.14806 0.16390 0.09911 -0.03114 -0.07423 0.10231 -0.05335 0.21901 -0.08872 -0.25890 -0.36166 0.32098 -0.08660 -0.28410 0.00253 0.10337 -0.03128 0.21698 0.12953 0.01543 0.00432 -0.25612 0.14302 -0.17859 -0.33200 0.14355 0.06282 -0.92100 0.42398 1.00410 -0.56723 -0.21206 -0.49807 -0.60933 0.05185 -0.16521 -0.03635 -0.51912 0.49042 0.31597 0.57236 -0.33850 -0.20485 0.45643 -0.28373 1.26402 -0.94851 0.11008 0.84878 -1.04465 0.06672 -0.03338 0.03853 0.57804 -0.13693 -0.62352 -0.40619 0.16687 -0.42622 0.70639 0.59776 0.45489 -0.31756 0.12936 0.02472 -0.56415 0.33858 -0.29513 -0.06474 -0.32353 -0.20498 0.20436 0.09759 -0.10494 0.10952 0.10506 -0.02394 0.12234 -0.09994 -0.02147 0.01489 0.08111 0.07563 -0.14516 0.09685 -0.06065 -0.05935 -0.01777 0.00684 0.05752 -0.06099 -0.04427 0.04718 -0.02788 0.03164 0.00658 -0.01091 -0.09410 0.07763 -0.08987 0.09074 -0.00762 -0.05157 0.06573 0.04749 -0.04484 -0.05234 0.02968 0.02795 -0.00155 -0.01183 0.00187 0.00478 -0.00819 -0.01907 -0.02223 0.00659 -0.00638 -0.00810 0.00879 -0.00475 0.00524 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.0015 -0.2649 0.0004 0.2649 -204.5267 -206.6879 -191.3027 -0.0047 1.9840 -0.0033 -3.6876 -5.8488 9.5364 -0.0047 1.9840 -0.0033 -0.1178 95.5381 -0.0657 -0.0077 -36.7348 -0.0621 0.0174 10.9947 -0.0493 79.0480 -28525.3874 -5345.1570 -1213.0172 -0.7040 341.7216 -0.1106 -0.0789 34.7171 -0.0671 -6463.4380 -4727.1340 -1129.1257 -0.1891 -52.8615 0.1095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422.0500999999997 AuxInfo=1/0/N:18,19,16,17,24,25,26,27,20,21,22,23,7,12,13,8,9,14,15,10,11,1,2,3,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:51ClClClClNNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s8;s9;s5s12;s6s13;s10;s11;s14s16;s15s17;s5;s5;s6;s6;s1s20;s2s21;s3s22;s4s23;s7;s7;s12;s13;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2010842 0.0417578 0.0360926 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= 307 307 307 307 307 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 25651 NPrTT= 124886 LenC2= 18150 LenP2D= 53695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 2.25D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 300 300 300 301 301 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2762.40299481941 -2762.52271339987 -0.119718580455 -2762.72465710186 -0.201943701990 -2762.71469697767 0.009960124183 -2762.75653698774 -0.041840010066 -2762.76955985118 -0.013022863440 -2762.76961249579 -0.000052644607 -2762.76964675394 -0.000034258151 -2762.76990110614 -0.000254352205 -2762.76991568288 -0.000014576735 -2762.76991016892 0.000005513962 -2762.76991733989 -0.000007170969 -2762.76991750791 -0.000000168020 -2762.76991750968 -0.000000001772 -2762.76991750984 -0.000000000166 -2762.76991750969 0.000000000155 -2762.76991750989 -0.000000000198 -2762.76991751 17 2.754796841001e+03 -1.219288151923e+04 3.837161303899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 498073600 MDV= 497822739 LenX= 497822739 LenY= 497699798 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. -5.86897565e-04 -1.04201506e-01 1.60595384e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 17 17 17 7 7 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 1 1 1 0.026994649 0.030872039 0.000914877 0.013317936 -0.038842540 -0.000076132 -0.013307224 -0.038825153 0.000076578 -0.027009987 0.030882189 -0.000892170 -0.007446255 0.001823378 -0.000064675 0.007424045 0.001852053 0.000045973 0.000018012 0.013060710 0.000038594 -0.002192052 -0.004315462 -0.000541568 0.002265469 -0.004302060 0.000543708 -0.009361264 -0.004346894 0.000010162 0.009373971 -0.004357199 0.000007125 -0.016984026 -0.011220273 -0.000562373 0.016844278 -0.011077506 0.000539945 0.033161368 0.001699396 0.000259731 -0.033083089 0.001548401 -0.000197545 0.007377199 0.004960036 0.000420947 -0.007288711 0.004942991 -0.000445575 -0.007089111 0.017003853 0.000420820 0.006919739 0.017043334 -0.000430198 0.009574571 -0.002947439 0.006988622 0.009802111 -0.000669588 -0.006846354 -0.009717028 -0.000564699 0.006781568 -0.009535194 -0.002929742 -0.006986920 -0.018767522 -0.019834128 -0.010751611 -0.010325933 0.025611754 0.009942805 0.010366339 0.025593980 -0.009988718 0.018866171 -0.019862815 0.010741083 0.000062858 -0.009808636 -0.002763493 -0.000068218 -0.009766109 0.002711862 0.006577464 -0.005547227 0.000090281 -0.006585834 -0.005593112 -0.000087032 -0.001797722 0.006701821 -0.000057772 0.001803637 0.006696632 0.000055079 0.007989459 0.000617718 0.000057666 -0.007959300 0.000596515 -0.000053290 0.004507057 -0.003151099 0.000438458 -0.004821387 0.006763304 0.000804736 0.005235571 0.001192744 -0.000452400 -0.006823767 -0.004414004 -0.000882185 -0.005334172 0.001183471 0.000487174 0.006851498 -0.004441168 0.000915170 -0.004536510 -0.003165460 -0.000443184 0.004815030 0.006734619 -0.000781671 -0.005980032 0.000850436 0.001031857 0.001667196 -0.004601135 -0.001458845 -0.005679816 0.001450897 -0.000866871 0.003246004 0.003607113 0.001448036 0.005605582 0.001450545 0.000893271 -0.003230483 0.003591444 -0.001430157 0.005917368 0.000825781 -0.001051590 -0.001659943 -0.004573706 0.001446200 0.038842540 0.010351435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2762.80123602903 -2762.80125229554 -0.000016266509 -2762.80125143274 0.000000862799 -2762.80125273836 -0.000001305627 -2762.80125276246 -0.000000024091 -2762.80125277424 -0.000000011789 -2762.80125277581 -0.000000001570 -2762.80125277597 -0.000000000155 -2762.80125278 8 2.752864427420e+03 -1.205603849017e+04 3.769822748074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 498073600 MDV= 497822739 LenX= 497822739 LenY= 497699798 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V -100.695091 -100.695091 -100.694486 -100.694486 -14.041850 -14.041848 -9.965894 -9.965894 -9.965259 -9.965259 -9.959773 -9.959772 -9.959277 -9.959276 -9.958294 -9.958281 -9.916236 -9.916227 -9.913825 -9.909238 -9.909227 -9.908048 -9.908037 -9.907702 -9.907691 -9.906291 -9.906119 -9.173689 -9.173688 -9.173086 -9.173085 -6.999345 -6.999345 -6.998751 -6.998751 -6.985926 -6.985926 -6.985673 -6.985673 -6.985319 -6.985319 -6.985062 -6.985061 -0.888655 -0.888606 -0.808629 -0.782519 -0.782512 -0.779222 -0.774603 -0.763624 -0.731410 -0.705238 -0.702709 -0.696459 -0.682804 -0.674541 -0.651608 -0.629448 -0.626700 -0.594777 -0.590117 -0.587717 -0.568980 -0.557346 -0.537050 -0.519600 -0.517819 -0.492640 -0.485379 -0.472150 -0.457017 -0.453639 -0.435515 -0.435245 -0.434438 -0.433513 -0.419027 -0.416062 -0.411520 -0.403204 -0.398378 -0.392028 -0.386341 -0.382478 -0.382314 -0.376528 -0.370344 -0.366679 -0.364700 -0.359732 -0.356550 -0.354264 -0.348790 -0.340974 -0.340699 -0.335605 -0.331210 -0.329241 -0.321358 -0.298574 -0.294829 -0.288142 -0.267491 -0.263969 -0.263883 -0.262631 -0.260498 -0.260200 -0.259783 -0.259619 -0.246718 -0.230397 -0.222873 -0.195942 -0.161275 -0.055332 -0.048503 -0.043753 -0.041640 -0.032710 -0.029564 -0.024736 0.008833 0.053745 0.057520 0.063848 0.065889 0.079662 0.083031 0.086418 0.088026 0.088659 0.092122 0.095125 0.098508 0.100669 0.106003 0.110516 0.113480 0.116359 0.117838 0.136124 0.137298 0.140833 0.143437 0.148996 0.154190 0.154601 0.157179 0.161134 0.169067 0.171827 0.174290 0.176309 0.182806 0.194357 0.194753 0.198904 0.214948 0.216348 0.217593 0.219899 0.223912 0.226589 0.233217 0.237755 0.239231 0.248764 0.255895 0.259884 0.261966 0.263934 0.267739 0.274541 0.279389 0.289772 0.290942 0.299374 0.302091 0.314687 0.315362 0.320503 0.323860 0.325018 0.331690 0.333503 0.340868 0.348180 0.349447 0.356304 0.359274 0.367170 0.369723 0.372950 0.375964 0.380426 0.385064 0.391695 0.403425 0.408372 0.411261 0.416494 0.418505 0.418978 0.424187 0.426778 0.431685 0.438715 0.443837 0.455807 0.455953 0.465148 0.478014 0.482766 0.488947 0.494697 0.511613 0.518914 0.520353 0.529317 0.534381 0.537709 0.558121 0.566116 0.576642 0.583610 0.606326 0.612854 0.612993 0.623765 0.631226 0.639292 0.647411 0.657688 0.671797 0.681136 0.688865 0.701959 0.702909 0.706896 0.707640 0.715823 0.717239 0.720278 0.721288 0.754421 0.761884 0.762113 0.768857 0.785227 0.800031 0.824847 0.834233 0.855463 0.867387 0.869014 0.874330 0.876538 0.898551 0.911495 0.914315 0.929126 0.934019 0.945122 0.952463 0.955196 0.963002 0.971234 0.978854 1.001068 1.009103 1.011915 1.019110 1.031980 1.058262 1.066692 1.079692 1.087156 1.088275 1.096289 1.100113 1.116197 1.118184 1.125362 1.143442 1.149162 1.151464 1.161274 1.168183 1.180673 1.198417 1.214340 1.232187 1.236758 1.240637 1.272568 1.317369 1.347308 1.428754 1.430519 1.454101 1.462264 1.476863 1.487040 1.531816 1.575509 5.897155 5.897167 5.898526 5.898611 5.899692 5.899717 5.902683 5.902925 5.917120 5.917558 5.918396 5.918779 8.650295 8.657411 8.667400 8.667504 22.283347 22.458368 22.471000 22.472229 22.482751 22.483728 22.549879 22.571329 22.571634 22.585621 22.604024 22.609144 22.613663 22.634993 22.650924 22.681714 22.741969 22.746499 22.787116 22.807000 22.835836 31.537694 31.548571 217.523534 217.531399 217.542927 217.542991 137.017153 137.017153 137.017153 137.017153 22.047102 22.047306 15.957616 15.957645 15.957630 15.957649 15.958050 15.958065 15.958059 15.958090 15.956515 15.957962 15.952087 15.953393 15.955556 15.953642 15.954918 15.952321 15.953552 15.953938 15.955122 15.952798 15.951542 21.398429 21.398428 21.398429 21.398427 20.479982 20.479983 20.479974 20.479974 20.497422 20.497422 20.497762 20.497762 20.497420 20.497420 20.497770 20.497770 1.782642 1.782997 1.471069 2.234234 2.234623 2.054610 2.421718 1.978257 1.650872 1.846266 2.054683 1.911990 1.849376 1.744715 1.992490 1.579011 2.016635 1.680839 1.661196 1.651424 1.602435 1.396765 1.482969 1.416721 1.391026 1.158559 1.124512 1.269602 1.390528 1.318037 1.193005 1.146305 1.119025 1.289396 1.336314 1.235911 1.353776 0.926829 1.314034 1.248106 1.478669 1.347367 1.342086 1.460974 1.459612 1.842315 1.769559 1.439850 1.523049 1.541271 1.285048 1.392097 1.433759 1.494976 1.152321 1.145793 1.526964 1.466379 1.509814 1.330631 2.162716 2.334699 2.338080 2.263698 2.295747 2.291470 2.295590 2.293910 1.609637 1.162432 1.171565 1.626262 1.606826 1.527329 1.622207 2.387422 2.325870 1.651630 2.365573 2.444387 1.706031 1.139101 1.189789 1.154128 1.081640 1.283502 1.492345 1.458836 1.197165 1.281999 1.161265 1.233349 1.322717 1.179502 1.626147 1.548687 1.505375 1.459468 1.435901 1.445306 1.066632 1.507439 1.226411 1.249901 1.171451 1.319197 1.208170 1.444528 1.244875 1.511011 1.167161 1.303099 1.266822 1.533412 1.446559 1.626132 1.683836 1.151812 1.333323 1.370170 1.335383 1.301192 1.425224 1.181986 1.654699 1.417131 1.412720 2.085554 1.501481 1.682659 1.243649 1.371095 1.594484 1.428404 1.967501 1.467198 1.388257 1.517040 1.439987 1.802993 1.724336 1.607896 1.815183 1.635382 1.857144 1.779262 1.590107 1.837084 1.995798 1.774119 1.752397 2.493740 2.245011 2.039764 2.181087 2.458631 1.764210 2.143193 1.909872 2.299625 1.990877 2.102964 2.154703 1.907679 2.136236 2.312483 1.911974 2.572793 2.122673 2.060625 2.299401 1.900635 2.116361 2.006721 1.806491 2.478242 1.753043 2.104459 2.029883 1.767780 1.998130 2.445497 1.889265 2.504510 3.150944 2.947767 3.118442 3.144762 2.425984 2.756454 2.810038 2.690238 2.553911 2.871075 2.859350 3.029564 2.843540 3.224817 3.175853 2.713530 2.637427 2.890137 3.041229 2.482933 2.836946 2.851946 2.950809 2.424996 2.589634 2.556142 2.421514 2.573891 2.887493 2.909596 2.798302 2.646508 3.028792 3.017701 3.027839 3.010346 3.048213 2.923078 3.095531 2.914425 2.913751 3.116314 3.082074 3.038407 3.034851 2.902003 2.722481 2.831717 2.798950 2.819146 2.611865 2.917348 2.581132 2.933798 2.577917 2.795038 2.845565 2.907738 2.845772 2.802368 2.755980 2.799045 2.835066 2.818129 2.877813 2.872183 2.853409 2.740898 3.114321 2.849882 2.939074 2.854880 2.947388 3.053442 2.858787 2.921241 2.965500 2.907501 4.154551 4.047431 16.531269 16.530747 16.521496 16.521539 16.522123 16.521865 16.527446 16.526735 16.558213 16.559926 16.563736 16.563540 34.759795 34.762882 34.768469 34.768358 57.411301 57.408277 57.408869 57.409075 57.407244 57.407240 57.413492 57.377335 57.379127 57.408467 57.394675 57.386160 57.393608 57.410825 57.410891 57.389948 57.395723 57.396323 57.407751 57.389050 57.383925 80.070358 80.070317 561.707143 561.715809 561.728440 561.728486 2.752864427420D+03 PT7979.300S Mon Jan 8 05:41:43 2018 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22407 0.97365 1.01210 1.08058 0.92113 1.79437 1.79162 1.80277 0.22800 0.22816 0.22749 0.81703 0.78284 0.92167 0.77146 0.71464 0.97488 0.74381 1.22407 0.97365 1.01210 1.08063 0.92096 1.80105 1.78494 1.80277 0.22759 0.22856 0.22749 0.90057 0.69940 0.92166 0.91615 0.56913 0.97512 0.74381 1.22407 0.97365 1.01210 1.08063 0.92096 1.80105 1.78494 1.80277 0.22759 0.22856 0.22749 0.90058 0.69938 0.92166 0.91619 0.56914 0.97512 0.74381 1.22407 0.97365 1.01210 1.08058 0.92113 1.79437 1.79162 1.80277 0.22800 0.22816 0.22749 0.81706 0.78283 0.92168 0.77143 0.71460 0.97488 1.15903 0.83120 0.80262 0.71977 0.94446 0.93438 1.23769 0.04706 0.04215 0.45257 1.15903 0.83120 0.80262 0.71984 0.94444 0.93434 1.23767 0.04706 0.04222 0.45259 1.17416 0.81411 0.72229 0.66752 0.86887 0.91795 0.93693 0.17834 0.16379 0.25880 1.17435 0.81361 0.75227 0.42734 0.93049 0.90940 0.76191 -0.09262 -0.15875 0.20472 1.17435 0.81361 0.75227 0.42727 0.93053 0.90940 0.76193 -0.09264 -0.15878 0.20471 1.17425 0.81368 0.75239 0.41123 0.92325 0.92774 0.80454 -0.04102 -0.18306 0.21803 1.17425 0.81368 0.75239 0.41126 0.92324 0.92772 0.80455 -0.04102 -0.18299 0.21803 1.17418 0.81389 0.73811 0.57597 0.93286 0.93383 0.82335 0.13955 0.22758 0.27166 1.17419 0.81389 0.73812 0.57596 0.93288 0.93383 0.82332 0.13951 0.22759 0.27167 1.17435 0.81399 0.76709 0.26645 0.83361 0.95633 0.80940 -0.09640 -0.23302 0.19574 1.17435 0.81399 0.76708 0.26657 0.83358 0.95631 0.80938 -0.09637 -0.23299 0.19575 1.17431 0.81394 0.74619 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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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22404 0.97397 1.01233 1.08142 0.92875 1.79335 1.79163 1.80240 0.22850 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0.74954 0.45169 0.90811 0.91674 0.79964 -0.05591 -0.18430 0.22354 1.17425 0.81394 0.73620 0.60168 0.91584 0.91923 0.81949 0.13865 0.21318 0.27981 1.17425 0.81394 0.73620 0.60168 0.91585 0.91923 0.81949 0.13865 0.21318 0.27981 1.17440 0.81407 0.76391 0.31238 0.82335 0.94313 0.80000 -0.09626 -0.22127 0.20294 1.17440 0.81407 0.76391 0.31238 0.82334 0.94314 0.80000 -0.09625 -0.22127 0.20294 1.17435 0.81399 0.74626 0.57001 0.91636 0.94024 0.76274 0.10610 0.16061 0.24591 1.17435 0.81399 0.74626 0.57001 0.91636 0.94024 0.76274 0.10611 0.16060 0.24591 1.17430 0.81408 0.74396 0.54419 0.92683 0.90093 0.80949 0.09695 0.09510 0.28212 1.17430 0.81408 0.74396 0.54419 0.92683 0.90093 0.80949 0.09694 0.09511 0.28213 1.17432 0.81424 0.73457 0.63202 0.87481 0.87155 0.89321 0.15734 0.13569 0.09989 1.17432 0.81424 0.73453 0.63191 0.94900 0.79818 0.89277 0.20845 0.08709 0.09862 1.17432 0.81424 0.73453 0.63191 0.94899 0.79819 0.89277 0.20845 0.08709 0.09862 1.17432 0.81424 0.73458 0.63202 0.87482 0.87153 0.89321 0.15736 0.13567 0.09990 1.17450 0.81406 0.73711 0.77147 0.84459 0.80897 0.92239 0.20616 0.17055 0.13689 1.17450 0.81406 0.73723 0.77153 0.95131 0.70187 0.92258 0.28084 0.09616 0.13670 1.17450 0.81406 0.73723 0.77153 0.95130 0.70188 0.92259 0.28083 0.09617 0.13671 1.17450 0.81406 0.73711 0.77148 0.84461 0.80896 0.92239 0.20617 0.17054 0.13689 0.50585 0.24927 0.50585 0.24927 0.51785 0.23690 0.51785 0.23690 0.51653 0.24601 0.51653 0.24601 0.51834 0.25113 0.51834 0.25112 0.51378 0.23917 0.51255 0.23795 0.51382 0.23725 0.51285 0.23748 0.51382 0.23725 0.51285 0.23748 0.51378 0.23917 0.51256 0.23795 0.51101 0.19473 0.51081 0.22165 0.51145 0.19354 0.51080 0.22099 0.51145 0.19354 0.51080 0.22099 0.51101 0.19472 0.51081 0.22165 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl Cl Cl Cl N N 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 H H H -0.061260 -0.061786 -0.061786 -0.061261 -0.185568 -0.185565 -0.710373 0.286286 0.286282 0.202884 0.202886 -0.612270 -0.612269 0.483337 0.483332 -0.436565 -0.436567 -0.387963 -0.387960 -0.387638 -0.389096 -0.389099 -0.387641 -0.586698 -0.586778 -0.586782 -0.586701 0.244889 0.244889 0.245255 0.245257 0.237460 0.237460 0.230534 0.230535 0.247050 0.249491 0.248927 0.249665 0.248928 0.249668 0.247051 0.249495 0.294269 0.267547 0.295006 0.268209 0.295007 0.268210 0.294269 0.267548 0.00000 2.16406811e-05 -3.33470462e-02 -6.25421769e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0848 0.0000 0.0848 -212.7148 -211.1473 -190.7524 0.0001 1.5963 0.0009 -7.8433 -6.2758 14.1191 0.0001 1.5963 0.0009 0.0012 112.3959 -0.0365 0.0085 -40.2068 -0.0080 -0.0016 10.9273 -0.0175 72.1274 -31637.8780 -5727.8702 -968.7693 0.3454 337.6918 0.4914 0.0471 30.5589 0.0309 -7179.2417 -4973.7968 -1126.0366 0.0242 -60.6397 0.1312 0 -2762.8012528 8.888E-9 1.993E-5 -5.8312697,-4.6659158,10.4971855,0.0000989,1.1867978,0.0006445 C01 [X(C21H24Cl4N2)] 0.0000216 -0.033347 -0.0000063 @ 0.000002310 0.000001664 0.000007588 0.000001301 -0.000000577 -0.000008215 -0.000001285 -0.000000825 0.000008183 -0.000002257 0.000001810 -0.000007517 -0.000055547 0.000013184 -0.000036998 0.000054357 0.000012796 0.000036666 -0.000000020 0.000061212 -0.000000086 0.000019251 -0.000025313 0.000001603 -0.000019092 -0.000025425 -0.000001160 -0.000033304 0.000013770 -0.000001636 0.000033241 0.000013576 0.000001687 -0.000045351 -0.000002226 -0.000003615 0.000045163 -0.000002074 0.000003033 0.000072387 -0.000012940 0.000016969 -0.000072299 -0.000013336 -0.000015678 0.000024104 -0.000011467 -0.000004542 -0.000024254 -0.000011433 0.000003972 -0.000025702 -0.000000180 0.000004160 0.000025236 -0.000000318 -0.000004348 -0.000003368 -0.000015231 0.000057939 -0.000001623 0.000017523 -0.000033631 0.000002666 0.000017050 0.000033165 0.000004961 -0.000013965 -0.000057282 -0.000008267 0.000003435 -0.000044709 -0.000007595 -0.000005342 0.000048169 0.000006805 -0.000005402 -0.000048457 0.000007054 0.000003287 0.000045240 -0.000000828 -0.000014503 0.000004847 0.000000845 -0.000014470 -0.000004847 -0.000003725 0.000006080 0.000000174 0.000003891 0.000006197 0.000000348 0.000000244 -0.000004449 0.000001359 -0.000000265 -0.000004446 -0.000001300 0.000007841 0.000000086 -0.000000984 -0.000008272 0.000000110 0.000000007 -0.000005191 0.000007545 -0.000012424 0.000001977 0.000004943 -0.000020143 -0.000008587 0.000000274 0.000017975 0.000009949 -0.000007250 0.000018896 0.000008890 0.000000520 -0.000018383 -0.000009258 -0.000007617 -0.000018358 0.000005822 0.000007180 0.000013169 -0.000000911 0.000006160 0.000019214 0.000003008 0.000001588 0.000014608 -0.000000791 0.000004222 0.000017936 0.000007583 -0.000000625 -0.000009830 -0.000001321 -0.000004829 -0.000015002 -0.000008174 -0.000000658 0.000009581 0.000001329 -0.000004769 0.000014968 -0.000003851 0.000001197 -0.000014342 0.000000922 0.000004263 -0.000017967 422.0500999999997 AuxInfo=1/0/N:18,19,16,17,24,25,26,27,20,21,22,23,7,12,13,8,9,14,15,10,11,1,2,3,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:51ClClClClNNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s8;s9;s5s12;s6s13;s10;s11;s14s16;s15s17;s5;s5;s6;s6;s1s20;s2s21;s3s22;s4s23;s7;s7;s12;s13;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000227163 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H24Cl4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 422.0500999999997 0 1 AuxInfo=1/0/N:18,19,16,17,24,25,26,27,20,21,22,23,7,12,13,8,9,14,15,10,11,1,2,3,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:51ClClClClNNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s8;s9;s5s12;s6s13;s10;s11;s14s16;s15s17;s5;s5;s6;s6;s1s20;s2s21;s3s22;s4s23;s7;s7;s12;s13;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8912.inp" -scrdir="/scratch/" chk=000227163-Freq.chk nprocshared=4 mem=3GB #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 000227163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 35 35 35 35 14 14 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 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000020 0.007367 0.001662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.688754e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2770.5500369808 350 792 350 116 116 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 51 51 51 1.00e+00 60 F C21H24Cl4N2 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 0 422.0500999999997 AuxInfo=1/0/N:18,19,16,17,24,25,26,27,20,21,22,23,7,12,13,8,9,14,15,10,11,1,2,3,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19)(20,21)(22,23,24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:51ClClClClNNCC3C3C3C3C3C3C3C3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s8;s9;s5s12;s6s13;s10;s11;s14s16;s15s17;s5;s5;s6;s6;s1s20;s2s21;s3s22;s4s23;s7;s7;s12;s13;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2010842 0.0417578 0.0360926 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= 25651 NPrTT= 124886 LenC2= 18150 LenP2D= 53695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 2.25D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 300 300 300 301 301 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2762.46457267590 -2762.55805174261 -0.093479066706 -2762.73993208544 -0.181880342835 -2762.72083891534 0.019093170100 -2762.78441752471 -0.063578609369 -2762.80102010733 -0.016602582619 -2762.80115870832 -0.000138600986 -2762.80120815961 -0.000049451292 -2762.80121262464 -0.000004465032 -2762.80123780204 -0.000025177396 -2762.80125296531 -0.000015163272 -2762.80125028294 0.000002682375 -2762.80125356816 -0.000003285223 -2762.80125363729 -0.000000069129 -2762.80125363952 -0.000000002228 -2762.80125363952 -0.000000000005 -2762.80125363961 -0.000000000091 -2762.80125363962 -0.000000000012 -2762.80125364 18 2.752864433539e+03 -1.205603845371e+04 3.769822729550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390928 IEndB= 390928 NGot= 402653184 MDV= 402401747 LenX= 402401747 LenY= 402278806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652320 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= 590000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.71D-14 1.00D-09 XBig12= 1.21D+03 2.56D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.71D-14 1.00D-09 XBig12= 2.35D+02 4.36D+00. 153 vectors produced by pass 2 Test12= 2.71D-14 1.00D-09 XBig12= 7.15D-01 6.05D-02. 153 vectors produced by pass 3 Test12= 2.71D-14 1.00D-09 XBig12= 6.66D-04 1.77D-03. 100 vectors produced by pass 4 Test12= 2.71D-14 1.00D-09 XBig12= 9.39D-08 2.60D-05. 13 vectors produced by pass 5 Test12= 2.71D-14 1.00D-09 XBig12= 8.00D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 2.71D-14 1.00D-09 XBig12= 2.90D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 727 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 528.969 0.000 314.793 -0.458 0.002 153.366 811.169 0.000 605.334 -5.014 0.006 239.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9485.900S Mon Jan 8 06:21:36 2018 -100.69509 -100.69509 -100.69449 -100.69449 -14.04185 -14.04185 -9.96589 -9.96589 -9.96526 -9.96526 -9.95977 -9.95977 -9.95928 -9.95928 -9.95829 -9.95828 -9.91624 -9.91623 -9.91382 -9.90924 -9.90923 -9.90805 -9.90804 -9.90770 -9.90769 -9.90629 -9.90612 -9.17369 -9.17369 -9.17309 -9.17308 -6.99935 -6.99935 -6.99875 -6.99875 -6.98593 -6.98593 -6.98567 -6.98567 -6.98532 -6.98532 -6.98506 -6.98506 -0.88866 -0.88861 -0.80863 -0.78252 -0.78251 -0.77922 -0.77460 -0.76362 -0.73141 -0.70524 -0.70271 -0.69646 -0.68280 -0.67454 -0.65161 -0.62945 -0.62670 -0.59478 -0.59012 -0.58772 -0.56898 -0.55735 -0.53705 -0.51960 -0.51782 -0.49264 -0.48538 -0.47215 -0.45702 -0.45364 -0.43552 -0.43524 -0.43444 -0.43351 -0.41903 -0.41606 -0.41152 -0.40320 -0.39838 -0.39203 -0.38634 -0.38248 -0.38231 -0.37653 -0.37034 -0.36668 -0.36470 -0.35973 -0.35655 -0.35426 -0.34879 -0.34097 -0.34070 -0.33560 -0.33121 -0.32924 -0.32136 -0.29857 -0.29483 -0.28814 -0.26749 -0.26397 -0.26388 -0.26263 -0.26050 -0.26020 -0.25978 -0.25962 -0.24672 -0.23040 -0.22287 -0.19594 -0.16127 -0.05533 -0.04850 -0.04375 -0.04164 -0.03271 -0.02956 -0.02474 0.00883 0.05374 0.05752 0.06385 0.06589 0.07966 0.08303 0.08642 0.08803 0.08866 0.09212 0.09513 0.09851 0.10067 0.10600 0.11052 0.11348 0.11636 0.11784 0.13612 0.13730 0.14083 0.14344 0.14900 0.15419 0.15460 0.15718 0.16113 0.16907 0.17183 0.17429 0.17631 0.18281 0.19436 0.19475 0.19890 0.21495 0.21635 0.21759 0.21990 0.22391 0.22659 0.23322 0.23775 0.23923 0.24876 0.25589 0.25988 0.26197 0.26393 0.26774 0.27454 0.27939 0.28977 0.29094 0.29937 0.30209 0.31469 0.31536 0.32050 0.32386 0.32502 0.33169 0.33350 0.34087 0.34818 0.34945 0.35630 0.35927 0.36717 0.36972 0.37295 0.37596 0.38043 0.38506 0.39169 0.40343 0.40837 0.41126 0.41649 0.41850 0.41898 0.42419 0.42678 0.43169 0.43872 0.44384 0.45581 0.45595 0.46515 0.47801 0.48277 0.48895 0.49470 0.51161 0.51891 0.52036 0.52932 0.53438 0.53771 0.55812 0.56612 0.57664 0.58361 0.60633 0.61285 0.61299 0.62376 0.63123 0.63929 0.64741 0.65769 0.67180 0.68114 0.68887 0.70196 0.70291 0.70690 0.70764 0.71582 0.71724 0.72028 0.72129 0.75442 0.76188 0.76211 0.76886 0.78523 0.80003 0.82485 0.83423 0.85546 0.86739 0.86901 0.87433 0.87654 0.89855 0.91150 0.91432 0.92913 0.93402 0.94512 0.95246 0.95520 0.96300 0.97123 0.97885 1.00107 1.00910 1.01192 1.01911 1.03198 1.05826 1.06669 1.07969 1.08716 1.08827 1.09629 1.10011 1.11620 1.11818 1.12536 1.14344 1.14916 1.15146 1.16127 1.16818 1.18067 1.19842 1.21434 1.23219 1.23676 1.24064 1.27257 1.31737 1.34731 1.42875 1.43052 1.45410 1.46226 1.47686 1.48704 1.53182 1.57551 5.89715 5.89717 5.89853 5.89861 5.89969 5.89972 5.90268 5.90292 5.91712 5.91756 5.91840 5.91878 8.65029 8.65741 8.66740 8.66750 22.28335 22.45837 22.47100 22.47223 22.48275 22.48373 22.54988 22.57133 22.57163 22.58562 22.60402 22.60914 22.61366 22.63499 22.65092 22.68171 22.74197 22.74650 22.78712 22.80700 22.83584 31.53769 31.54857 217.52353 217.53140 217.54293 217.54299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl Cl Cl Cl N N 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 H H H -0.061260 -0.061786 -0.061785 -0.061261 -0.185567 -0.185563 -0.710374 0.286288 0.286284 0.202885 0.202885 -0.612273 -0.612272 0.483340 0.483335 -0.436566 -0.436568 -0.387961 -0.387958 -0.387644 -0.389101 -0.389104 -0.387647 -0.586696 -0.586778 -0.586782 -0.586699 0.244889 0.244889 0.245256 0.245258 0.237461 0.237461 0.230534 0.230535 0.247051 0.249493 0.248928 0.249666 0.248929 0.249669 0.247051 0.249496 0.294269 0.267547 0.295006 0.268209 0.295007 0.268210 0.294269 0.267548 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 Cl Cl Cl Cl N N C C C C C C C C C C C C C C C C C C C C C -0.061260 -0.061786 -0.061785 -0.061261 -0.185567 -0.185563 -0.220596 0.286288 0.286284 0.202885 0.202885 -0.367017 -0.367014 0.483340 0.483335 -0.199106 -0.199107 -0.157428 -0.157423 0.108900 0.109493 0.109494 0.108901 -0.024880 -0.023563 -0.023565 -0.024882 0.00000 1.99780039e-05 3.33448256e-02 6.63613763e-06 5.28968752e+02 2.50966762e-04 3.14793265e+02 -4.58327280e-01 1.55587182e-03 1.53365688e+02 -5.2208 -3.1418 -0.0002 0.0003 0.0020 4.1555 11.8401 14.8557 25.2524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6903 14.5893 25.2460 28.3600 30.4076 38.1350 38.5908 52.9169 66.1088 93.2097 105.4743 116.4624 119.2691 133.5844 144.7701 171.1825 182.0629 205.0207 210.2313 210.8440 217.4667 238.1064 241.4646 241.6664 253.9681 283.1434 304.1004 356.3249 365.9234 388.2548 411.4093 429.1533 434.2447 478.0466 483.3940 534.7589 535.5284 544.7525 559.1040 576.3288 606.7846 610.4739 662.0780 667.6589 689.6569 690.3596 707.3633 711.4149 712.0445 752.9910 755.4664 780.9244 781.1355 787.5546 789.5230 805.5179 815.5053 843.8236 860.9998 874.2208 874.6031 937.5173 939.5002 957.5527 962.6439 965.4642 994.8268 997.1163 997.4033 1033.3670 1033.5826 1034.4324 1034.8225 1041.2296 1045.6614 1105.3496 1119.4268 1120.5870 1136.2801 1141.6406 1155.1430 1159.3266 1196.4730 1205.4710 1211.8425 1220.6416 1220.8094 1250.9015 1254.3179 1254.3590 1255.0206 1256.5410 1274.6538 1283.9845 1291.7274 1292.6820 1307.2244 1315.2725 1351.4753 1352.0224 1353.4442 1355.2809 1367.0031 1375.8382 1379.6654 1391.1426 1427.8677 1453.9102 1454.4949 1458.9608 1459.2677 1461.1527 1462.6115 1478.1637 1481.3112 1481.6889 1496.2279 1500.6426 1503.1337 1577.9328 1588.5822 1632.7557 1632.8750 2982.9889 3010.0433 3010.0457 3015.5544 3015.7245 3027.3263 3063.0294 3063.0359 3063.3192 3063.3260 3066.7786 3066.7873 3071.8659 3071.8922 3127.7882 3130.2558 3142.2786 3142.6581 3148.2555 3148.2860 3148.6630 3148.6926 3159.8203 3160.5481 15.7319 10.3114 18.9568 22.4802 11.2701 8.9659 11.6207 4.2696 5.6333 3.3942 3.9984 2.6327 2.6359 2.4612 3.8420 8.6716 4.4430 5.7532 4.1347 4.4500 5.5326 3.5713 2.8108 4.1370 4.3607 4.1450 3.8039 4.7396 5.0295 2.7833 5.4797 2.7773 3.0085 2.9620 5.0178 4.8935 4.3003 3.0881 3.9224 5.3318 2.8995 5.0470 7.0542 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