Gaussian 09 GINC-KIMIK2098 CBGUSER 000148169 EM64L-G09RevD.01 23-Jul-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 445.25859999999966 0 1 AuxInfo=1/0/N:28,29,30,31,17,18,22,23,20,21,24,25,26,27,10,14,15,16,13,19,8,9,11,12,7,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(21,22)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.2/rA:56ClClSNNN2C3C3C3CC3C3C3CCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s5;s6s8;s6s9;s4;s4;s4;s3s10;s8;s9;s3;s13;s13;s11;s12;s19s20;s19s21;s1s14;s2s15;s17;s18;s22s28;s23s29;s5;s10;s10;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-328.inp" -scrdir="/scratch/" chk=000148169.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148169 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 35 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 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 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 31 26 27 16 19 13 14 15 7 10 32 11 12 8 9 11 17 12 18 16 33 34 22 23 20 21 26 35 36 27 37 38 39 40 28 41 29 42 24 25 24 43 25 44 30 45 31 46 47 48 49 50 51 52 30 53 31 54 55 56 1.7813 1.7814 1.8193 1.7887 1.4103 1.4495 1.4494 1.4214 1.4243 1.0167 1.347 1.347 1.3986 1.3985 1.405 1.4058 1.4052 1.4059 1.5235 1.0955 1.0977 1.3924 1.3923 1.3949 1.3949 1.5206 1.0956 1.099 1.5206 1.0969 1.0984 1.0945 1.0954 1.3916 1.0862 1.3916 1.0864 1.3949 1.3949 1.3947 1.084 1.3948 1.0843 1.3971 1.0885 1.3971 1.0885 1.0874 1.0871 1.0925 1.0941 1.0926 1.0928 1.389 1.0858 1.3889 1.0857 1.0859 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 A98 A99 A100 A101 16 13 13 14 7 7 10 11 5 5 8 7 7 11 7 7 12 5 5 5 16 16 33 6 6 8 6 6 9 4 4 20 4 4 4 26 26 35 4 4 4 27 27 37 3 3 3 10 10 39 8 8 28 9 9 29 3 3 24 13 13 24 13 13 25 11 11 30 12 12 31 19 19 20 19 19 21 1 1 1 14 14 49 2 2 2 15 15 51 17 17 30 18 18 31 22 22 28 23 23 29 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 19 14 15 15 10 32 32 12 8 9 9 11 17 17 12 18 18 16 33 34 33 34 34 8 22 22 9 23 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112.8509 107.2559 119.5089 120.2219 120.2692 119.5094 120.2371 120.2534 119.9653 119.9409 120.0937 119.966 119.933 120.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D136 D137 D138 D139 D140 D141 D142 19 19 19 16 16 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 10 10 32 32 7 7 7 32 32 32 12 12 11 11 5 5 9 9 5 5 8 8 7 7 17 17 7 7 11 11 7 7 18 18 7 7 12 12 5 5 5 33 33 33 34 34 34 6 6 8 8 6 6 9 9 4 4 21 21 4 4 20 20 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 8 8 41 41 9 9 42 42 3 3 25 25 3 3 24 24 13 13 43 43 13 13 44 44 11 11 45 45 12 12 46 46 17 17 53 53 18 18 54 54 3 3 3 3 3 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 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 28 28 28 28 29 29 29 29 16 16 16 19 19 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 10 10 10 10 10 10 11 11 12 12 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 31 10 39 40 24 25 20 21 20 21 26 35 36 26 35 36 27 37 38 27 37 38 8 9 8 9 16 33 34 16 33 34 8 22 9 23 11 17 11 17 12 18 12 18 6 22 6 22 28 41 28 41 6 23 6 23 29 42 29 42 3 39 40 3 39 40 3 39 40 30 45 30 45 31 46 31 46 24 43 24 43 25 44 25 44 1 49 50 1 49 50 1 49 50 2 51 52 2 51 52 2 51 52 30 53 30 53 31 54 31 54 20 47 20 47 21 48 21 48 19 47 19 47 19 48 19 48 28 55 28 55 29 56 29 56 22 55 22 55 23 56 23 56 60.0024 -63.1395 -179.0484 -119.996 59.9939 -0.6865 179.3513 179.9517 -0.0104 89.7717 -37.8439 -151.7334 -90.8585 141.5259 27.6364 -80.2217 46.0269 160.6478 100.4085 -133.3429 -18.722 89.9993 -90.0044 -57.1453 122.8509 150.4141 -85.0571 31.4361 -63.0641 61.4647 177.9579 0.0032 179.9949 0.0071 179.9952 -179.9971 -0.0061 0.0066 179.9977 -179.9934 -0.0079 0.0028 179.9883 -0.0099 179.9982 179.9989 0.007 179.9962 0.185 -0.013 -179.8242 -0.01 -179.9983 -179.9957 0.016 -179.9998 -0.389 -0.0147 179.5961 58.3319 -178.8133 -60.9454 -65.6684 57.1864 175.0542 178.9917 -58.1535 59.7144 -179.989 0.0063 0.0031 179.9984 179.9991 0.0116 -0.0124 -179.9998 -179.9622 -1.3858 -0.0001 178.5764 179.9559 -0.4092 -0.0062 179.6286 179.634 60.6332 -60.2423 -52.2894 -171.2901 67.8344 60.474 -58.5267 -179.4022 179.6347 -61.4713 59.2366 53.5229 172.4169 -66.8753 -60.2579 58.6361 179.3439 0.0086 -179.9693 179.8287 -0.1493 0.0092 179.909 -179.6182 0.2816 179.9898 0.4141 0.0 -179.5758 -179.9961 0.5565 -0.0063 -179.4536 0.0032 179.587 -178.6784 0.9054 0.0094 179.4705 -179.6516 -0.1905 -0.0074 179.987 179.9972 -0.0083 0.0073 -179.9722 179.9948 0.0154 0.0014 -179.993 179.9793 -0.0151 -0.0055 179.974 -179.9052 0.0743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 336 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 56 56 56 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= 30876 NPrTT= 153351 LenC2= 23680 LenP2D= 69436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 384 RedAO= T EigKep= 4.51D-04 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00419 0.00436 0.00491 0.00577 0.00797 0.00982 0.01123 0.01175 0.01428 0.01862 0.01894 0.01953 0.01996 0.02023 0.02053 0.02086 0.02093 0.02101 0.02124 0.02136 0.02144 0.02153 0.02156 0.02157 0.02159 0.02166 0.02177 0.02183 0.02183 0.02192 0.02199 0.02201 0.02215 0.02218 0.02253 0.02280 0.02369 0.02535 0.02876 0.03332 0.04491 0.04640 0.04952 0.05183 0.05382 0.05495 0.05582 0.05645 0.05816 0.05842 0.05873 0.05957 0.09145 0.09395 0.09444 0.11591 0.12853 0.12914 0.13166 0.13851 0.14130 0.14991 0.15613 0.15801 0.15967 0.15990 0.15991 0.15998 0.16001 0.16004 0.16008 0.16023 0.16055 0.16068 0.16109 0.16171 0.16192 0.20233 0.21482 0.21909 0.22002 0.22020 0.22051 0.22337 0.22442 0.22539 0.22604 0.22702 0.23126 0.23157 0.23398 0.24269 0.24432 0.24624 0.24837 0.24959 0.24976 0.25052 0.25477 0.25590 0.26032 0.26496 0.27592 0.27673 0.30110 0.30404 0.31307 0.33778 0.33847 0.33998 0.34036 0.34184 0.34238 0.34288 0.34331 0.34437 0.34518 0.34537 0.34554 0.34987 0.34995 0.35146 0.35198 0.35244 0.35270 0.35277 0.35290 0.35296 0.35310 0.35347 0.35554 0.37229 0.37623 0.38323 0.40139 0.40825 0.40991 0.41662 0.41794 0.41993 0.42742 0.42848 0.43851 0.44690 0.44728 0.44842 0.44978 0.45357 0.45668 0.45795 0.46235 0.46452 0.46749 0.46951 0.47025 0.47084 0.49641 0.51328 0.53924 0.54699 0.55739 RFO step: Lambda=-3.56175748D-08. 1 2 3 0.00178375 0.00000108 0.00000000 0.00000046 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 A97 A98 A99 A100 A101 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 D136 D137 D138 D139 D140 D141 D142 3.56989 3.57210 3.62138 3.48662 2.66979 2.78590 2.78481 2.65269 2.80344 1.94245 2.59195 2.59123 2.72586 2.71574 2.75747 2.72094 2.75794 2.71874 2.89736 2.10125 2.08413 2.72105 2.72199 2.70252 2.70402 2.91392 2.08838 2.08590 2.91362 2.08853 2.08565 2.08154 2.08570 2.63467 2.07412 2.63260 2.06704 2.67257 2.67209 2.66129 2.06635 2.66005 2.06664 2.62913 2.06805 2.62898 2.06809 2.06982 2.06988 2.07872 2.07769 2.07854 2.07787 2.71209 2.07017 2.71396 2.07038 2.07037 2.07060 1.75240 2.11020 2.11042 2.06251 2.15558 1.99797 1.91202 2.04732 2.09440 2.12611 2.06252 2.06374 2.15538 2.06374 2.06413 2.15515 2.06248 1.91989 1.93267 1.94445 1.91034 1.89100 1.86413 2.16066 2.04707 2.07517 2.16126 2.04774 2.07388 2.11705 2.11652 2.04954 1.95800 1.92876 1.90077 1.91110 1.90212 1.86031 1.95285 1.93097 1.90148 1.91265 1.90324 1.86010 1.97519 1.87474 1.81360 1.93355 1.94746 1.91432 2.11599 2.10750 2.05965 2.11621 2.08000 2.08492 2.11463 2.09573 2.07233 2.11352 2.11243 2.05721 2.11188 2.11159 2.05960 2.11502 2.03686 2.13130 2.11337 2.03810 2.13139 2.10851 2.09682 2.07785 2.11044 2.08786 2.08485 1.90223 1.84488 1.84878 1.96518 1.96527 1.92949 1.90547 1.84515 1.84781 1.96398 1.96436 1.92926 2.10104 2.09221 2.08993 2.10013 2.09461 2.08819 2.09499 2.09985 2.08834 2.09492 2.09907 2.08866 1.17824 -0.96154 -2.98942 -1.65991 1.51613 -0.00948 3.11861 -3.13993 -0.01183 1.43393 -0.70421 -2.74212 -1.71852 2.42653 0.38862 -1.42633 0.71178 2.75112 1.72611 -2.41896 -0.37962 2.20689 -0.95379 -0.20043 2.92208 -3.03294 -0.91907 1.15295 -0.59519 1.51868 -2.69248 -0.07002 3.09769 0.01315 -3.10131 -3.09060 0.02297 0.06939 -3.10023 3.04002 -0.16007 -0.12032 2.96278 0.02878 -3.13933 -3.08629 0.02879 3.13885 0.00759 -0.03076 3.12117 0.08296 -3.08615 -3.00330 0.11078 3.11777 -0.09311 -0.08226 2.99004 0.99833 3.10506 -1.03981 -1.12887 0.97786 3.11617 3.12768 -1.04877 1.08954 3.10785 -0.03384 -0.00895 3.13254 3.05573 -0.05904 -0.06014 3.10828 3.11237 -0.02345 -0.01622 3.13114 -3.10927 0.01624 0.01933 -3.13834 -3.08414 1.15782 -1.03803 -0.93602 -2.97725 1.11009 1.09269 -0.94854 3.13880 3.08037 -1.15989 1.03392 0.93185 2.97478 -1.11460 -1.09811 0.94481 3.13863 0.01224 -3.13291 -3.13941 -0.00138 0.00026 3.11764 -3.07185 0.04554 -3.11071 0.02719 -0.00310 3.13479 3.11423 -0.01799 0.00625 -3.12598 0.00846 -3.12948 -3.13872 0.00652 -0.01477 3.11747 -3.14074 -0.00850 -0.01007 3.13788 3.13163 -0.00360 -0.02270 -3.12918 3.09061 -0.01587 0.00871 -3.13920 -3.12933 0.00595 0.05398 -3.12251 -3.06350 0.04320 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00011 0.00006 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00004 -0.00008 0.00005 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00007 -0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00008 -0.00007 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00004 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0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00005 0.00002 -0.00003 0.00000 0.00009 0.00004 0.00003 -0.00008 -0.00007 0.00000 0.00003 0.00010 0.00001 -0.00008 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00028 0.00031 0.00033 -0.00027 -0.00027 -0.00120 -0.00130 -0.00086 -0.00096 0.00085 0.00089 0.00087 0.00052 0.00057 0.00054 0.00058 0.00061 0.00067 0.00090 0.00094 0.00099 -0.00015 -0.00018 0.00000 -0.00003 -0.00042 -0.00021 -0.00037 -0.00053 -0.00032 -0.00047 0.00008 0.00006 0.00007 0.00009 0.00004 -0.00004 0.00007 -0.00001 0.00009 -0.00003 0.00006 -0.00006 -0.00015 -0.00013 -0.00008 -0.00006 0.00011 0.00009 0.00004 0.00001 -0.00014 -0.00017 -0.00003 -0.00005 0.00019 0.00017 0.00007 0.00005 0.00026 0.00014 0.00014 0.00017 0.00006 0.00006 0.00019 0.00008 0.00008 0.00006 0.00006 0.00003 0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00009 0.00006 0.00001 0.00007 -0.00012 -0.00003 -0.00021 -0.00016 -0.00021 -0.00010 -0.00023 -0.00029 -0.00018 -0.00021 -0.00027 -0.00016 -0.00001 0.00009 -0.00004 -0.00005 0.00004 -0.00008 -0.00009 0.00001 -0.00012 0.00001 0.00003 0.00003 0.00005 -0.00003 -0.00005 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 0.00013 0.00002 0.00013 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 -0.00012 0.00017 0.00006 0.00001 0.00005 0.00000 0.00004 0.00004 0.00006 0.00002 0.00004 -0.00003 -0.00007 -0.00005 -0.00009 -0.00003 -0.00004 -0.00001 -0.00002 3.56978 3.57194 3.62142 3.48655 2.66978 2.78590 2.78484 2.65267 2.80351 1.94247 2.59196 2.59122 2.72585 2.71577 2.75747 2.72091 2.75793 2.71878 2.89733 2.10126 2.08415 2.72104 2.72199 2.70249 2.70403 2.91397 2.08837 2.08591 2.91365 2.08855 2.08563 2.08153 2.08571 2.63467 2.07412 2.63258 2.06703 2.67253 2.67214 2.66131 2.06635 2.66002 2.06665 2.62914 2.06805 2.62897 2.06809 2.06983 2.06988 2.07873 2.07769 2.07853 2.07786 2.71209 2.07017 2.71397 2.07039 2.07037 2.07061 1.75231 2.11023 2.11034 2.06256 2.15555 1.99799 1.91196 2.04732 2.09439 2.12613 2.06251 2.06374 2.15538 2.06374 2.06413 2.15515 2.06247 1.91995 1.93263 1.94439 1.91049 1.89095 1.86407 2.16067 2.04706 2.07517 2.16126 2.04773 2.07389 2.11711 2.11648 2.04953 1.95796 1.92872 1.90083 1.91111 1.90211 1.86032 1.95282 1.93101 1.90145 1.91267 1.90320 1.86014 1.97532 1.87458 1.81365 1.93356 1.94742 1.91434 2.11600 2.10749 2.05966 2.11620 2.07999 2.08493 2.11472 2.09568 2.07229 2.11353 2.11245 2.05719 2.11188 2.11158 2.05962 2.11503 2.03686 2.13130 2.11337 2.03810 2.13139 2.10853 2.09684 2.07780 2.11046 2.08783 2.08486 1.90232 1.84492 1.84881 1.96511 1.96521 1.92950 1.90551 1.84525 1.84782 1.96390 1.96435 1.92922 2.10104 2.09220 2.08994 2.10013 2.09464 2.08816 2.09497 2.09986 2.08834 2.09492 2.09908 2.08865 1.17852 -0.96123 -2.98909 -1.66018 1.51586 -0.01068 3.11732 -3.14079 -0.01280 1.43477 -0.70332 -2.74126 -1.71799 2.42710 0.38916 -1.42575 0.71239 2.75179 1.72702 -2.41803 -0.37863 2.20674 -0.95397 -0.20044 2.92204 -3.03336 -0.91929 1.15259 -0.59571 1.51836 -2.69295 -0.06994 3.09775 0.01322 -3.10122 -3.09056 0.02294 0.06946 -3.10023 3.04011 -0.16009 -0.12026 2.96272 0.02863 -3.13946 -3.08637 0.02873 3.13896 0.00768 -0.03073 3.12118 0.08282 -3.08631 -3.00332 0.11073 3.11796 -0.09294 -0.08219 2.99010 0.99859 3.10520 -1.03967 -1.12870 0.97791 3.11623 3.12788 -1.04869 1.08962 3.10791 -0.03378 -0.00892 3.13258 3.05570 -0.05904 -0.06014 3.10830 3.11233 -0.02354 -0.01617 3.13114 -3.10920 0.01612 0.01931 -3.13856 -3.08430 1.15760 -1.03813 -0.93625 -2.97753 1.10992 1.09247 -0.94881 3.13864 3.08036 -1.15981 1.03388 0.93180 2.97482 -1.11468 -1.09820 0.94482 3.13851 0.01225 -3.13288 -3.13938 -0.00133 0.00023 3.11760 -3.07186 0.04551 -3.11070 0.02721 -0.00310 3.13481 3.11425 -0.01786 0.00627 -3.12585 0.00841 -3.12954 -3.13872 0.00651 -0.01478 3.11735 -3.14057 -0.00844 -0.01006 3.13793 3.13163 -0.00357 -0.02266 -3.12912 3.09063 -0.01583 0.00868 -3.13927 -3.12938 0.00586 0.05395 -3.12256 -3.06350 0.04317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.009048 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.038076e-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 R54 R55 R56 R57 R58 R59 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 31 26 27 16 19 13 14 15 7 10 32 11 12 8 9 11 17 12 18 16 33 34 22 23 20 21 26 35 36 27 37 38 39 40 28 41 29 42 24 25 24 43 25 44 30 45 31 46 47 48 49 50 51 52 30 53 31 54 55 56 1.8891 1.8903 1.9164 1.845 1.4128 1.4742 1.4737 1.4037 1.4835 1.0279 1.3716 1.3712 1.4425 1.4371 1.4592 1.4399 1.4594 1.4387 1.5332 1.1119 1.1029 1.4399 1.4404 1.4301 1.4309 1.542 1.1051 1.1038 1.5418 1.1052 1.1037 1.1015 1.1037 1.3942 1.0976 1.3931 1.0938 1.4143 1.414 1.4083 1.0935 1.4076 1.0936 1.3913 1.0944 1.3912 1.0944 1.0953 1.0953 1.1 1.0995 1.0999 1.0996 1.4352 1.0955 1.4362 1.0956 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A97 A98 A99 A100 A101 16 13 13 14 7 7 10 11 5 5 8 7 7 11 7 7 12 5 5 5 16 16 33 6 6 8 6 6 9 4 4 20 4 4 4 26 26 35 4 4 4 27 27 37 3 3 3 10 10 39 8 8 28 9 9 29 3 3 24 13 13 24 13 13 25 11 11 30 12 12 31 19 19 20 19 19 21 1 1 1 14 14 49 2 2 2 15 15 51 17 17 30 18 18 31 22 22 28 23 23 29 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 19 14 15 15 10 32 32 12 8 9 9 11 17 17 12 18 18 16 33 34 33 34 34 8 22 22 9 23 23 20 21 21 26 35 36 35 36 36 27 37 38 37 38 38 10 39 40 39 40 40 28 41 41 29 42 42 24 25 25 24 43 43 25 44 44 30 45 45 31 46 46 20 47 47 21 48 48 14 49 50 49 50 50 15 51 52 51 52 52 30 53 53 31 54 54 28 55 55 29 56 56 100.4051 120.9057 120.9181 118.1732 123.5057 114.4754 109.5509 117.3029 120.0005 121.8173 118.1735 118.2435 123.4944 118.2434 118.2658 123.4811 118.1713 110.0013 110.734 111.409 109.4543 108.3465 106.8069 123.7964 117.2887 118.8984 123.831 117.3266 118.8246 121.2982 121.2677 117.4298 112.1849 110.5099 108.9059 109.4977 108.9832 106.588 111.8898 110.6362 108.9466 109.5869 109.0476 106.576 113.1703 107.4145 103.9114 110.7844 111.5812 109.6823 121.2374 120.7511 118.009 121.2497 119.1754 119.457 121.1592 120.0765 118.7356 121.096 121.0335 117.8697 121.0019 120.9854 118.0065 121.1817 116.7036 122.1146 121.0873 116.7742 122.1198 120.8086 120.1389 119.0521 120.9191 119.6254 119.4533 108.9898 105.7041 105.9274 112.5967 112.6019 110.5518 109.1756 105.7194 105.8719 112.5279 112.5493 110.5385 120.3805 119.8749 119.7443 120.3285 120.0124 119.6447 120.0338 120.3123 119.6528 120.03 120.2681 119.6715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 D137 D138 D139 D140 D141 19 19 19 16 16 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 10 10 32 32 7 7 7 32 32 32 12 12 11 11 5 5 9 9 5 5 8 8 7 7 17 17 7 7 11 11 7 7 18 18 7 7 12 12 5 5 5 33 33 33 34 34 34 6 6 8 8 6 6 9 9 4 4 21 21 4 4 20 20 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 8 8 41 41 9 9 42 42 3 3 25 25 3 3 24 24 13 13 43 43 13 13 44 44 11 11 45 45 12 12 46 46 17 17 53 53 18 18 54 3 3 3 3 3 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 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 28 28 28 28 29 29 29 16 16 16 19 19 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 10 10 10 10 10 10 11 11 12 12 8 8 8 8 9 9 9 9 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 10 39 40 24 25 20 21 20 21 26 35 36 26 35 36 27 37 38 27 37 38 8 9 8 9 16 33 34 16 33 34 8 22 9 23 11 17 11 17 12 18 12 18 6 22 6 22 28 41 28 41 6 23 6 23 29 42 29 42 3 39 40 3 39 40 3 39 40 30 45 30 45 31 46 31 46 24 43 24 43 25 44 25 44 1 49 50 1 49 50 1 49 50 2 51 52 2 51 52 2 51 52 30 53 30 53 31 54 31 54 20 47 20 47 21 48 21 48 19 47 19 47 19 48 19 48 28 55 28 55 29 56 29 56 22 55 22 55 23 56 23 67.508 -55.0919 -171.2813 -95.1056 86.8676 -0.5434 178.6834 -179.9047 -0.6779 82.1579 -40.3485 -157.1121 -98.4637 139.03 22.2663 -81.7225 40.7821 157.6278 98.8991 -138.5963 -21.7506 126.4452 -54.6481 -11.4841 167.4226 -173.7747 -52.659 66.0593 -34.1016 87.0141 -154.2676 -4.012 177.4846 0.7534 -177.692 -177.0784 1.3163 3.9755 -177.6298 174.1801 -9.1711 -6.8939 169.7548 1.6489 -179.8703 -176.8315 1.6493 179.8428 0.4349 -1.7625 178.8296 4.7533 -176.8231 -172.0761 6.3475 178.6353 -5.3349 -4.7129 171.3168 57.2001 177.9069 -59.5769 -64.6796 56.0272 178.5434 179.2031 -60.0902 62.4261 178.0668 -1.9391 -0.5127 179.4814 175.0802 -3.3826 -3.4458 178.0914 178.3259 -1.3437 -0.9296 179.4009 -178.1479 0.9304 1.1077 -179.8139 -176.7082 66.338 -59.4747 -53.6299 -170.5837 63.6036 62.6064 -54.3474 179.8399 176.492 -66.4571 59.2391 53.3912 170.4422 -63.8617 -62.9171 54.1339 179.83 0.7016 -179.5025 -179.8747 -0.0788 0.0147 178.6279 -176.004 2.6091 -178.2305 1.5577 -0.1779 179.6104 178.4322 -1.031 0.3579 -179.1053 0.4847 -179.3059 -179.8357 0.3738 -0.8463 178.6178 -179.9513 -0.4872 -0.5772 179.7874 179.429 -0.2064 -1.3004 -179.2888 177.0791 -0.9093 0.499 -179.8632 -179.2972 0.3407 3.0928 -178.9068 -175.5254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445.25859999999966 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-0.22194 0.17535 -0.79322 -1.29014 -0.77512 -0.02640 0.14558 2.02093 0.84393 -1.07337 -0.00417 -0.28275 -0.22005 -0.00100 0.00526 0.00548 0.00042 -0.00028 0.00026 -0.00012 0.00000 -0.00035 -0.00020 0.00025 -0.00037 -0.06915 0.00909 -0.06177 -0.00052 0.00697 0.07213 0.02342 0.00617 -0.00818 0.00109 -0.00428 0.02994 -0.07024 -0.01475 0.03303 -0.03967 -0.01249 0.01929 -0.00305 0.05166 -0.01657 -0.07634 0.00438 -0.00062 -0.02537 -0.00049 -0.00564 -0.04823 0.00004 0.00006 -0.00007 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 3.0671 -1.4631 0.6229 3.4548 -203.6058 -206.9782 -214.5922 10.6177 -6.2203 -6.1883 4.7863 1.4139 -6.2002 10.6177 -6.2203 -6.1883 -322.3134 -2.0088 -60.1247 -156.2813 -82.4027 -42.7686 -132.9589 14.0834 40.0296 16.3369 -20488.8015 -5837.6912 -2260.0495 -37.4919 -944.8474 -527.7157 -16.0760 -551.0736 44.2852 -4662.1631 -4309.1762 -1429.6151 76.2055 -28.9034 -94.7015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445.25859999999966 AuxInfo=1/0/N:28,29,30,31,17,18,22,23,20,21,24,25,26,27,10,14,15,16,13,19,8,9,11,12,7,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(21,22)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.2/rA:56ClClSNNN2C3C3C3CC3C3C3CCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s5;s6s8;s6s9;s4;s4;s4;s3s10;s8;s9;s3;s13;s13;s11;s12;s19s20;s19s21;s1s14;s2s15;s17;s18;s22s28;s23s29;s5;s10;s10;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1471088 0.0553585 0.0508534 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= 352 352 352 352 352 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 30876 NPrTT= 153351 LenC2= 23537 LenP2D= 68594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 384 RedAO= T EigKep= 4.64D-04 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 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= 349 349 349 350 351 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -2447.85035655040 -2447.98131086620 -0.130954315799 -2448.19526998463 -0.213959118429 -2448.03318385917 0.162086125460 -2448.25364876043 -0.220464901257 -2448.27150644097 -0.017857680543 -2448.27343473586 -0.001928294884 -2448.27391881210 -0.000484076248 -2448.27392638764 -0.000007575535 -2448.27410479814 -0.000178410499 -2448.27410481585 -0.000000017711 -2448.27410547898 -0.000000663132 -2448.27410584711 -0.000000368126 -2448.27410597700 -0.000000129891 -2448.27410599387 -0.000000016876 -2448.27410599477 -0.000000000891 -2448.27410599488 -0.000000000113 -2448.27410599477 0.000000000106 -2448.27410599 18 2.441273586814e+03 -1.243954160252e+04 4.209419071477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2761119686. IVT= 466406 IEndB= 466406 NGot= 2818572288 MDV= 85985723 LenX= 85985723 LenY= 85837826 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= 73920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20668685e+00 -5.75610416e-01 2.45073114e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 17 17 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008572151 0.033589644 -0.021390520 0.025262140 -0.013156659 0.029358796 -0.007378803 -0.016607375 -0.034303254 -0.005005069 -0.007433723 -0.009263890 -0.022320912 0.009301679 -0.022267775 -0.023260960 0.025650276 0.008723904 0.019887684 -0.020082559 -0.002850301 0.013666652 -0.018028926 -0.009073856 0.020097644 -0.018988960 -0.002830949 0.000424665 -0.011035168 0.015899770 -0.017133617 -0.000784335 0.002674673 0.002205949 0.016500457 0.001784770 0.029143215 0.020699963 0.007798482 0.016637255 0.002361339 0.000984876 0.009935158 0.003343721 -0.001491505 -0.004420562 0.000406007 0.021457455 0.024174329 0.011862282 -0.004543191 -0.012247817 -0.025643985 0.000818279 -0.005024936 -0.004031799 0.002387957 -0.014769757 0.004783790 -0.014769687 -0.007458404 -0.019612021 0.010478817 0.009701818 0.042743550 0.002484776 -0.042628049 -0.008254831 0.008941273 -0.001148371 0.004640310 -0.004474017 0.006332496 -0.001931356 0.004206112 -0.014384647 -0.017122306 0.015873819 -0.022396678 0.009984957 -0.010433557 0.018945814 -0.022226419 -0.007001799 0.021269591 -0.019885498 -0.006675846 -0.026104895 0.018048526 0.008194421 -0.016754411 0.027757544 0.007263919 0.007090319 -0.001747912 -0.004436455 0.013884022 0.001365826 0.004765773 -0.005182594 0.001320500 0.004214893 -0.007503393 -0.001017250 -0.004064282 0.006029942 0.000556291 0.001988728 -0.003118967 -0.007491365 0.002110920 0.003549149 0.004165434 -0.001857367 0.004740797 -0.002750819 0.004768134 -0.003937846 -0.002085883 -0.004340200 0.001442584 -0.007619235 -0.000161813 0.008103746 0.001327728 -0.003214737 0.004860508 0.005463273 -0.000975700 0.006129530 0.001436129 0.003562529 -0.005877835 -0.000165350 0.001144858 0.000429638 0.005963427 0.000550137 -0.004380551 -0.000093158 -0.003592674 -0.002336605 -0.005130309 0.001213618 0.002750597 -0.001462139 0.004982491 -0.005229813 -0.002126952 -0.000473260 0.000082969 0.005756187 -0.002046935 -0.004634513 -0.003552133 -0.001958477 0.006588831 0.001317201 -0.001432863 -0.001391438 -0.006598007 -0.000674710 0.000510542 0.006514650 0.000523838 -0.006418297 -0.000194258 0.001441600 0.042743550 0.012463656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2448.32424468038 -2448.32429974558 -0.000055065200 -2448.32472034073 -0.000420595146 -2448.32469593879 0.000024401931 -2448.32472245683 -0.000026518040 -2448.32472306965 -0.000000612816 -2448.32472344729 -0.000000377637 -2448.32472348515 -0.000000037861 -2448.32472348639 -0.000000001240 -2448.32472348652 -0.000000000137 -2448.32472348659 -0.000000000068 -2448.32472349 11 2.438828059791e+03 -1.230363615496e+04 4.142945777708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2761119686. IVT= 466406 IEndB= 466406 NGot= 2818572288 MDV= 85985723 LenX= 85985723 LenY= 85837826 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= 73920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74381 1.22406 0.97372 1.01202 1.08144 0.92115 1.80211 1.78875 1.79784 0.22746 0.22833 0.22776 0.91441 0.74676 0.86059 0.93929 0.66407 0.84786 0.74381 1.22406 0.97371 1.01202 1.08143 0.92085 1.79543 1.80135 1.79191 0.22788 0.22757 0.22813 0.83093 0.90432 0.78630 0.79063 0.92388 0.73761 0.74100 1.22740 0.97720 1.00796 1.06644 0.86481 1.79424 1.80651 1.79677 0.21138 0.20961 0.21131 0.65015 0.80372 0.67791 0.40150 0.78756 0.52482 1.15904 0.83120 0.80398 0.71590 1.02817 1.02224 1.06433 0.15087 0.17050 0.22581 1.15902 0.83126 0.80666 0.74108 1.06198 1.11856 0.96636 0.22522 0.32485 0.16051 1.15963 0.83035 0.87781 0.75015 1.03807 1.05574 0.86951 0.06328 0.07145 0.27285 1.17434 0.81369 0.76142 0.34063 0.90328 0.90255 0.78070 -0.06767 -0.04455 0.20016 1.17422 0.81363 0.75746 0.39132 0.93101 0.94229 0.80129 -0.14314 -0.11436 0.19562 1.17423 0.81362 0.75820 0.39660 0.92753 0.94020 0.80359 -0.10373 -0.10758 0.18961 1.17426 0.81421 0.73118 0.61132 0.91317 0.87484 0.87531 0.16657 0.06647 0.15193 1.17426 0.81371 0.77132 0.30775 0.88652 0.95843 0.79831 0.19356 -0.03555 0.21023 1.17426 0.81371 0.77110 0.31181 0.95159 0.89077 0.79967 -0.02741 0.20008 0.19925 1.17436 0.81403 0.76994 0.26353 0.83456 0.87998 0.88603 -0.02953 -0.05968 -0.02561 1.17426 0.81422 0.73412 0.61779 0.94555 0.79952 0.91939 0.18919 0.03088 0.17290 1.17426 0.81422 0.73462 0.61797 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5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74383 1.22403 0.97404 1.01224 1.08293 0.92769 1.80290 1.78192 1.80249 0.22769 0.22932 0.22776 0.92096 0.65427 0.91522 0.97694 0.56272 0.98052 0.74383 1.22404 0.97403 1.01226 1.08246 0.92807 1.78845 1.79695 1.80193 0.22882 0.22819 0.22783 0.73725 0.84503 0.90776 0.68859 0.86406 0.97229 0.74105 1.22734 0.97813 1.00755 1.06956 0.88492 1.79524 1.80505 1.79474 0.21144 0.20995 0.21218 0.65807 0.78314 0.64310 0.49629 0.75238 0.57127 1.15910 0.83117 0.80572 0.73324 0.98714 0.94310 1.15693 0.11453 0.07176 0.38139 1.15916 0.83112 0.81675 0.78088 1.08345 1.04134 0.97215 0.30986 0.22998 0.16779 1.15976 0.83024 0.88345 0.78396 0.91745 1.07682 0.92822 0.23594 0.18536 0.04811 1.17438 0.81380 0.76135 0.36110 0.82589 0.85737 0.87946 0.10708 -0.07345 0.02127 1.17429 0.81379 0.74586 0.47890 0.84151 0.89553 0.88509 0.07119 -0.12605 -0.01860 1.17429 0.81382 0.74803 0.45166 0.83229 0.91444 0.87852 0.08704 -0.17171 0.01688 1.17432 0.81424 0.73205 0.62137 0.87933 0.87534 0.87772 0.12308 0.11329 0.10739 1.17439 0.81378 0.76591 0.40717 0.80384 0.92288 0.85008 0.21508 0.01172 0.13312 1.17439 0.81378 0.76574 0.40933 0.82428 0.87342 0.87812 0.14402 0.19070 0.03029 1.17442 0.81411 0.76699 0.31649 0.85333 0.91723 0.79430 -0.07827 -0.16276 0.14433 1.17432 0.81423 0.73492 0.62898 0.95275 0.78021 0.90504 0.18149 0.09281 0.10643 1.17432 0.81423 0.73492 0.62845 0.82823 0.91746 0.89271 0.13303 0.15426 0.09228 1.17437 0.81413 0.71526 0.79320 0.89265 0.88942 0.84358 0.23705 0.17971 0.17351 1.17435 0.81400 0.74870 0.55568 0.82207 0.92901 0.86913 0.19443 0.12680 0.12162 1.17436 0.81400 0.75173 0.54470 0.82120 0.92498 0.87161 0.17842 0.14556 0.12541 1.17438 0.81406 0.73480 0.62246 0.85526 0.90175 0.82398 0.07469 0.02920 0.19117 1.17431 0.81408 0.74644 0.53647 0.87984 0.92629 0.83185 0.06810 0.16994 0.22208 1.17431 0.81410 0.74668 0.53209 0.90980 0.89381 0.83396 0.16700 0.05711 0.22101 1.17441 0.81399 0.75649 0.54549 0.81235 0.91905 0.87478 0.17044 0.17335 0.07493 1.17440 0.81399 0.75616 0.54403 0.80260 0.94695 0.85762 0.19476 0.08825 0.13647 1.17442 0.81392 0.75579 0.55293 0.90822 0.90934 0.78514 0.15205 0.00192 0.18452 1.17442 0.81400 0.75476 0.54494 0.87737 0.93750 0.78749 -0.02165 0.20831 0.16556 1.17449 0.81407 0.73653 0.77295 0.96494 0.69018 0.92410 0.25240 0.09450 0.16471 1.17449 0.81407 0.73691 0.77183 0.78293 0.88087 0.91416 0.14739 0.21058 0.15537 1.17440 0.81411 0.75187 0.55170 0.81798 0.90528 0.88323 0.21275 -0.00470 0.18738 1.17440 0.81413 0.75218 0.54357 0.81445 0.92522 0.86782 0.16556 0.10012 0.11726 1.17442 0.81413 0.75478 0.54783 0.80752 0.92112 0.87570 0.14646 0.10442 0.09071 1.17442 0.81413 0.75502 0.54770 0.81130 0.91169 0.88014 0.21454 -0.04623 0.17347 0.49473 0.21597 0.51089 0.24622 0.51469 0.25113 0.51151 0.23671 0.51306 0.24511 0.51176 0.23911 0.51303 0.24464 0.50880 0.22170 0.50775 0.21783 0.51702 0.27385 0.51837 0.24789 0.51661 0.24061 0.51708 0.24544 0.51241 0.22247 0.51248 0.22355 0.51407 0.22261 0.51395 0.23378 0.51179 0.22501 0.51087 0.19434 0.51169 0.22298 0.51102 0.19686 0.51615 0.25327 0.51627 0.25770 0.51559 0.25359 0.51572 0.25471 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Cl Cl S N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.047469 -0.051824 0.158607 -0.184092 -0.392478 -0.049311 0.271752 0.238473 0.254729 -0.318136 -0.097966 -0.104064 0.459837 -0.371203 -0.369887 -0.712884 -0.355796 -0.351986 -0.221764 -0.369391 -0.349874 -0.315257 -0.315231 -0.238245 -0.242703 -0.588879 -0.588597 -0.294000 -0.274700 -0.237084 -0.236167 0.289300 0.242890 0.234178 0.251778 0.241833 0.249128 0.242327 0.269491 0.274415 0.209127 0.233740 0.242781 0.237483 0.265120 0.263973 0.263316 0.252267 0.263203 0.294793 0.265328 0.292119 0.230582 0.226028 0.230821 0.229572 0.00000 1.31753963e+00 -1.14009843e+00 1.07066923e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3489 -2.8978 0.2721 4.4369 -216.0472 -205.3872 -206.5716 14.0528 -8.5766 -10.1253 -6.7119 3.9482 2.7637 14.0528 -8.5766 -10.1253 -302.9712 -39.2150 -37.8469 -163.8141 23.6517 -16.4663 -160.6163 28.7825 -60.0244 23.0039 -21030.5179 -5471.4668 -4134.0505 1554.3992 -1938.2563 699.1302 -292.3695 -1266.4406 -196.5656 -4503.6220 -4094.7564 -1677.6960 112.9528 -518.5351 338.1159 0 -2448.3247235 6.209E-9 9.427E-6 -4.9901108,2.9353666,2.0547442,10.4479318,-6.3765225,-7.5278986 C01 [X(C25H25Cl2N3S1)] 1.3175396 -1.1400984 0.1070669 @ -0.000001718 -0.000017710 0.000002002 -0.000021119 0.000011586 -0.000006533 0.000012615 -0.000002676 -0.000007061 -0.000008673 -0.000001239 0.000009139 -0.000016747 0.000049914 0.000006669 -0.000008193 0.000002677 0.000007166 0.000011136 -0.000035497 -0.000009996 0.000000889 0.000003844 -0.000014672 0.000007942 0.000012243 0.000008517 0.000017855 -0.000012913 -0.000013952 0.000005537 -0.000004592 -0.000004567 0.000003879 -0.000004843 -0.000004345 -0.000011437 0.000020060 0.000001888 0.000013422 0.000003748 -0.000018014 -0.000002826 -0.000004367 0.000000495 0.000001782 0.000013666 0.000006859 -0.000009659 -0.000001158 0.000011864 -0.000005160 -0.000004815 0.000000965 -0.000026693 0.000001511 -0.000009827 0.000010540 -0.000003536 0.000011651 -0.000002371 -0.000009201 -0.000008521 -0.000001451 -0.000002756 0.000003403 -0.000005366 -0.000006041 0.000006108 0.000004772 -0.000014855 -0.000005168 0.000016783 0.000006512 0.000018317 -0.000001588 0.000030591 0.000011063 0.000029194 -0.000021453 0.000010362 -0.000000373 0.000002769 -0.000000780 0.000005457 -0.000006211 -0.000007744 -0.000001472 0.000004849 -0.000002331 -0.000001203 0.000007874 0.000003284 0.000002343 -0.000004303 0.000000465 -0.000012385 0.000005126 -0.000000604 0.000001419 -0.000011790 0.000002993 -0.000001981 -0.000002975 0.000002294 -0.000000842 0.000004919 -0.000004713 0.000002070 -0.000002731 -0.000006851 -0.000007696 0.000000660 0.000007045 0.000005670 -0.000001013 -0.000004936 -0.000007002 -0.000003315 0.000006248 0.000001233 -0.000001238 -0.000001237 -0.000003799 0.000000272 0.000009535 -0.000003527 -0.000001306 -0.000005294 0.000009668 0.000003128 -0.000001734 -0.000000703 -0.000001484 0.000002304 0.000001645 -0.000001095 -0.000000199 0.000000003 0.000001912 0.000002166 0.000003855 0.000000563 -0.000006901 0.000003063 -0.000004144 -0.000002468 -0.000000352 0.000001048 -0.000001529 -0.000005554 0.000004185 -0.000005965 -0.000000802 0.000002916 0.000001935 -0.000000368 -0.000001026 0.000000131 -0.000000616 -0.000002050 0.000000794 -0.000000084 -0.000000554 0.000000970 -0.000001013 -0.000003684 -0.000000692 445.25859999999966 AuxInfo=1/0/N:28,29,30,31,17,18,22,23,20,21,24,25,26,27,10,14,15,16,13,19,8,9,11,12,7,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(21,22)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.2/rA:56ClClSNNN2C3C3C3CC3C3C3CCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s5;s6s8;s6s9;s4;s4;s4;s3s10;s8;s9;s3;s13;s13;s11;s12;s19s20;s19s21;s1s14;s2s15;s17;s18;s22s28;s23s29;s5;s10;s10;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000148169 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C25H25Cl2N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 445.25859999999966 0 1 AuxInfo=1/0/N:28,29,30,31,17,18,22,23,20,21,24,25,26,27,10,14,15,16,13,19,8,9,11,12,7,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(21,22)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.2/rA:56ClClSNNN2C3C3C3CC3C3C3CCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s5;s6s8;s6s9;s4;s4;s4;s3s10;s8;s9;s3;s13;s13;s11;s12;s19s20;s19s21;s1s14;s2s15;s17;s18;s22s28;s23s29;s5;s10;s10;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31085.inp" -scrdir="/scratch/" chk=000148169-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 000148169 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 35 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 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 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000280 0.000051 0.082295 0.023093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.728798e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3273.5376006349 384 880 384 123 123 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 56 56 56 1.00e+00 60 F C25H25Cl2N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445.25859999999966 AuxInfo=1/0/N:28,29,30,31,17,18,22,23,20,21,24,25,26,27,10,14,15,16,13,19,8,9,11,12,7,1,2,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(21,22)(23,24)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,29.2/rA:56ClClSNNN2C3C3C3CC3C3C3CCCC3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s5;s6s8;s6s9;s4;s4;s4;s3s10;s8;s9;s3;s13;s13;s11;s12;s19s20;s19s21;s1s14;s2s15;s17;s18;s22s28;s23s29;s5;s10;s10;s14;s14;s15;s15;s16;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1471088 0.0553585 0.0508534 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= 30876 NPrTT= 153351 LenC2= 23537 LenP2D= 68594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 384 RedAO= T EigKep= 4.64D-04 NBF= 384 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 384 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= 350 351 351 351 351 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -2447.93440618756 -2448.01994549225 -0.085539304694 -2448.17603359525 -0.156088102993 -2447.43715653841 0.738877056836 -2448.24211388500 -0.804957346588 -2448.31691458047 -0.074800695472 -2448.32366653161 -0.006751951140 -2448.32437075797 -0.000704226356 -2448.32451702904 -0.000146271078 -2448.32452945237 -0.000012423322 -2448.32467107453 -0.000141622165 -2448.32469112007 -0.000020045542 -2448.32468345523 0.000007664841 -2448.32469146552 -0.000008010291 -2448.32469184605 -0.000000380527 -2448.32469184978 -0.000000003731 -2448.32469185006 -0.000000000282 -2448.32469185012 -0.000000000055 -2448.32469185 18 2.438828061733e+03 -1.230363583596e+04 4.142945481741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 466270 IEndB= 466270 NGot= 402653184 MDV= 402351395 LenX= 402351395 LenY= 402203498 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652236 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= 630000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 3.21D-14 1.00D-09 XBig12= 1.05D+03 1.83D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 3.21D-14 1.00D-09 XBig12= 3.08D+02 2.83D+00. 168 vectors produced by pass 2 Test12= 3.21D-14 1.00D-09 XBig12= 1.13D+00 6.88D-02. 168 vectors produced by pass 3 Test12= 3.21D-14 1.00D-09 XBig12= 7.44D-04 2.10D-03. 121 vectors produced by pass 4 Test12= 3.21D-14 1.00D-09 XBig12= 1.51D-07 2.59D-05. 15 vectors produced by pass 5 Test12= 3.21D-14 1.00D-09 XBig12= 1.51D-11 3.39D-07. 3 vectors produced by pass 6 Test12= 3.21D-14 1.00D-09 XBig12= 5.41D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 811 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.424 -20.920 363.002 -37.797 -36.059 342.988 579.012 -78.752 793.339 -100.941 -86.597 713.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15889.400S 2017-07-23T08:51:50.000+02:00 -100.70280 -100.70052 -88.09542 -14.05450 -14.01952 -13.97844 -9.97468 -9.97416 -9.97279 -9.96821 -9.96712 -9.96057 -9.94869 -9.94390 -9.94198 -9.93632 -9.93546 -9.92714 -9.92586 -9.92342 -9.92215 -9.92038 -9.91782 -9.91250 -9.90966 -9.90834 -9.90827 -9.90730 -9.90704 -9.90101 -9.89942 -9.18138 -9.17910 -7.69621 -7.00713 -7.00489 -6.99357 -6.99331 -6.99128 -6.99101 -5.71949 -5.71471 -5.70534 -0.90007 -0.87145 -0.84960 -0.79826 -0.79051 -0.78070 -0.77478 -0.76035 -0.74399 -0.71889 -0.71213 -0.69567 -0.69191 -0.68471 -0.67506 -0.66392 -0.65090 -0.63309 -0.59686 -0.59419 -0.58978 -0.57031 -0.56640 -0.55898 -0.54013 -0.53298 -0.53087 -0.50699 -0.50046 -0.48595 -0.47329 -0.46968 -0.44951 -0.44371 -0.43826 -0.43196 -0.42867 -0.42453 -0.41760 -0.41557 -0.41174 -0.41137 -0.40517 -0.40086 -0.39352 -0.38764 -0.38176 -0.37692 -0.37577 -0.37188 -0.37144 -0.36585 -0.36398 -0.36351 -0.35622 -0.35050 -0.34431 -0.33739 -0.32938 -0.32403 -0.31962 -0.31154 -0.30830 -0.30284 -0.30070 -0.29080 -0.27918 -0.27662 -0.26843 -0.26787 -0.26540 -0.26501 -0.24605 -0.23046 -0.22262 -0.22019 -0.21172 -0.19502 -0.19466 -0.17185 -0.09354 -0.05918 -0.05856 -0.04575 -0.04439 -0.03456 -0.03279 -0.00281 0.00572 0.01029 0.01710 0.04676 0.05937 0.06105 0.07371 0.07590 0.07838 0.08772 0.09331 0.09417 0.09958 0.10145 0.10276 0.10655 0.11062 0.11354 0.11949 0.12519 0.13250 0.13478 0.13725 0.13978 0.14356 0.14640 0.14850 0.15249 0.15688 0.16037 0.16307 0.16639 0.16799 0.17719 0.18532 0.18965 0.19417 0.20282 0.20417 0.20810 0.21280 0.21987 0.22237 0.22302 0.22722 0.23209 0.23490 0.24088 0.24449 0.25011 0.25255 0.25463 0.26474 0.26530 0.27183 0.27375 0.27612 0.28143 0.28346 0.28634 0.29065 0.30278 0.30336 0.30699 0.31065 0.31303 0.31849 0.32071 0.33037 0.33065 0.33712 0.34357 0.34819 0.35290 0.35439 0.35561 0.35877 0.35961 0.36816 0.37128 0.37215 0.37556 0.37792 0.38116 0.38359 0.38671 0.38869 0.39323 0.39602 0.39791 0.40184 0.40431 0.40777 0.40895 0.41354 0.42307 0.42446 0.42787 0.43041 0.43151 0.43474 0.44294 0.45467 0.45931 0.46389 0.47969 0.48409 0.48720 0.49634 0.50113 0.50476 0.51279 0.52362 0.52787 0.53867 0.54546 0.55610 0.56072 0.56430 0.57253 0.58212 0.59041 0.59809 0.60504 0.60662 0.61867 0.62054 0.62528 0.62709 0.63028 0.64391 0.65397 0.65739 0.66329 0.67461 0.68290 0.68325 0.69156 0.69386 0.70366 0.70646 0.71728 0.71984 0.72107 0.74352 0.74583 0.77493 0.77977 0.80166 0.80781 0.81735 0.82604 0.83583 0.85178 0.85481 0.87941 0.88618 0.89088 0.90171 0.92544 0.93192 0.94000 0.94760 0.95779 0.96477 0.96868 0.97422 0.97788 0.98626 0.99569 1.00768 1.01098 1.01468 1.01947 1.02668 1.03245 1.04332 1.05693 1.07130 1.08577 1.10266 1.10914 1.11832 1.12287 1.12698 1.13589 1.14326 1.15989 1.17123 1.18006 1.18978 1.21358 1.21882 1.22700 1.23150 1.23781 1.26032 1.28127 1.30061 1.33048 1.33887 1.35348 1.40263 1.43683 1.47437 1.48883 1.50489 1.51483 1.53928 1.54729 5.14384 5.19307 5.22581 5.89061 5.89151 5.89327 5.89662 5.90877 5.91385 7.48557 8.63909 8.67083 22.27031 22.28584 22.45292 22.45942 22.48078 22.51133 22.51782 22.54487 22.55692 22.55798 22.56937 22.57238 22.60434 22.60660 22.61014 22.63338 22.64118 22.68456 22.69061 22.69686 22.70633 22.76362 22.77823 22.78455 22.79636 31.53038 31.53580 31.59499 191.73855 217.51131 217.54816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 Cl Cl S N N N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.047483 -0.051801 0.158508 -0.184059 -0.392418 -0.049152 0.271650 0.238533 0.254842 -0.318199 -0.098168 -0.104418 0.459974 -0.371368 -0.369701 -0.712872 -0.355657 -0.351957 -0.221524 -0.369635 -0.349809 -0.315257 -0.315135 -0.238471 -0.242584 -0.588785 -0.588641 -0.293998 -0.274716 -0.237085 -0.236048 0.289295 0.242898 0.234196 0.251801 0.241866 0.249076 0.242271 0.269482 0.274416 0.209102 0.233743 0.242823 0.237447 0.265088 0.263969 0.263293 0.252292 0.263195 0.294779 0.265309 0.292098 0.230587 0.226048 0.230823 0.229535 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl S N N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.047483 -0.051801 0.158508 -0.184059 -0.103123 -0.049152 0.271650 0.238533 0.254842 0.158894 -0.098168 -0.104418 0.459974 0.122299 0.121646 -0.168974 -0.146555 -0.118213 -0.221524 -0.126812 -0.112362 -0.050168 -0.051165 0.024823 0.009708 -0.030811 -0.031234 -0.063412 -0.048667 -0.006261 -0.006514 0.00000 1.42879387e+00 -9.90328066e-01 1.53670677e-01 3.65424490e+02 -2.09197307e+01 3.63002174e+02 -3.77966514e+01 -3.60593241e+01 3.42988313e+02 -5.8441 -1.2090 -0.0010 0.0008 0.0012 2.9446 5.4742 7.9395 17.4110 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.0436 7.3256 17.2751 28.1059 32.9996 41.1430 52.0650 54.4212 61.2368 83.8228 91.5926 103.4935 112.9980 119.8737 129.8964 162.5225 193.9671 201.4048 204.5760 214.9975 222.3000 242.0507 256.6867 263.2806 305.7783 322.3272 323.2608 331.8170 338.4321 381.7682 396.4297 411.2513 418.9365 420.2016 436.2385 467.3188 476.4495 508.3808 523.8262 526.6758 550.1576 576.4986 583.9102 586.9872 605.5992 606.1427 630.2242 641.2582 652.7971 682.3658 683.6884 686.0728 711.0367 715.2559 746.6509 759.0741 768.9527 770.0322 778.4043 790.6215 799.9253 805.1496 814.8294 823.9827 853.9750 863.2141 868.2473 876.4137 913.5804 944.3822 951.3062 958.0211 959.9954 964.0775 982.4522 986.0354 990.9518 991.6639 996.3552 1016.1477 1022.6851 1031.0429 1032.4696 1040.1893 1044.3369 1068.9301 1087.3384 1108.1482 1118.0131 1125.7691 1132.5488 1157.9925 1163.5947 1179.1871 1180.9645 1194.3939 1208.4815 1213.9287 1220.4393 1223.7362 1249.8766 1252.3361 1257.3579 1278.5009 1280.6847 1288.0199 1291.2043 1295.7088 1305.4164 1341.0543 1346.4167 1351.5744 1362.4147 1363.5847 1374.7140 1389.4347 1398.9730 1418.7092 1423.7190 1439.2987 1440.9336 1451.8117 1455.9480 1463.3922 1465.6941 1480.6824 1481.2054 1492.1328 1496.3132 1498.7479 1524.9990 1552.3721 1557.4888 1561.2449 1608.1219 1612.3018 1629.1767 2948.1629 3010.4546 3013.2311 3031.8046 3056.3691 3061.0076 3063.9533 3070.6510 3077.1375 3104.8913 3114.1986 3128.9612 3133.7544 3139.2217 3140.2520 3144.1459 3145.2843 3148.4218 3152.1750 3162.1994 3163.1765 3167.9451 3169.2500 3171.0986 3435.5969 10.6495 7.7648 7.0059 8.8857 8.9175 9.9926 6.2308 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