Gaussian 09 GINC-KIMIK2030 CBGUSER 000148286 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 363.69259999999974 0 1 AuxInfo=1/0/N:17,27,12,9,23,20,22,26,10,8,11,16,21,24,14,19,18,25,13,15,1,5,6,7,4,2,3/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:52ClOONNN2N2CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s9;s4;s4;s5;s13;s7s13;s2s11;s12;s6s14;s6s15;s14;s18;s19;s20;s1s21s23;s3s7;s22s25;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s16;s17;s17;s17;s20;s21;s22;s23;s26;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7344.inp" -scrdir="/scratch/" chk=000148286.chk nprocshared=4 mem=7GB #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 000148286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 19 20 20 21 21 22 22 23 23 25 26 27 27 27 24 16 49 25 27 8 11 12 10 13 38 18 19 15 25 9 28 29 10 30 31 32 33 16 34 35 17 36 37 14 15 18 20 19 39 40 41 42 43 21 22 23 44 24 45 26 46 24 47 26 48 50 51 52 1.7209 1.4215 0.9725 1.3691 1.4232 1.4578 1.4642 1.464 1.4238 1.4223 1.0115 1.3448 1.3481 1.348 1.3495 1.5318 1.0984 1.0942 1.5282 1.1 1.0946 1.0937 1.0954 1.5204 1.094 1.0983 1.5194 1.093 1.0971 1.4004 1.3871 1.4024 1.4061 1.4009 1.0915 1.0953 1.0961 1.0957 1.0943 1.3927 1.3897 1.3918 1.0856 1.3968 1.0894 1.389 1.0882 1.3891 1.0866 1.3773 1.0841 1.0943 1.0944 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 25 8 8 11 10 10 13 18 15 4 4 4 9 9 28 8 8 8 10 10 30 5 5 5 9 9 32 4 4 4 16 16 34 4 4 4 17 17 36 5 5 14 13 13 18 7 7 13 2 2 2 11 11 39 12 12 12 41 41 42 6 6 14 6 6 15 14 14 23 18 18 24 19 19 26 20 20 24 1 1 21 3 3 7 22 22 25 3 3 3 50 50 51 2 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 49 27 11 12 12 13 38 38 19 25 9 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 14 15 15 18 20 20 13 19 19 11 39 40 39 40 40 41 42 43 42 43 43 14 21 21 15 22 22 23 44 44 24 45 45 26 46 46 24 47 47 21 23 23 7 26 26 25 48 48 50 51 52 51 52 52 107.1458 116.7799 110.6248 110.6327 110.2707 122.4918 118.9716 118.4925 119.8058 117.9803 111.9619 110.8286 111.5797 108.509 107.0447 106.6815 114.5979 106.6877 112.578 107.8984 110.3684 103.9711 110.7154 109.8688 112.5958 105.2212 107.1588 110.9991 110.6734 112.5464 111.9611 104.916 110.1173 106.3179 111.1815 111.282 112.0437 104.5394 109.8539 107.6218 120.1504 118.3162 121.5334 117.6671 121.9312 120.4018 120.44 122.9564 116.6036 108.7435 105.4315 108.5051 113.3992 111.281 109.2154 109.59 111.7968 112.5001 107.2868 106.4449 108.9537 121.4834 120.3371 118.1795 122.9068 120.2059 116.8873 120.3853 122.8097 116.8005 121.591 118.9525 119.4565 121.206 119.929 118.8649 119.5021 119.4513 121.0463 120.0144 120.0453 119.9402 117.0831 119.3567 123.5602 117.4098 120.8178 121.7725 111.185 107.6654 110.9473 107.5491 111.7258 107.5522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 49 27 27 25 25 25 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 13 13 13 38 38 38 10 10 38 38 19 19 18 18 25 25 15 15 4 4 4 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 5 5 15 15 5 5 14 14 13 13 20 20 13 13 18 18 7 7 13 13 6 6 14 14 6 6 15 15 14 14 44 44 18 18 45 45 19 19 46 46 20 20 47 47 3 3 7 7 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 16 16 16 25 25 27 27 27 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 18 18 19 19 15 15 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 24 24 24 24 26 26 26 26 11 39 40 7 26 50 51 52 9 28 29 9 28 29 16 34 35 16 34 35 17 36 37 17 36 37 9 32 33 9 32 33 14 15 14 15 14 21 15 22 13 19 3 26 10 30 31 10 30 31 10 30 31 5 32 33 5 32 33 5 32 33 2 39 40 2 39 40 2 39 40 41 42 43 41 42 43 41 42 43 18 20 18 20 7 19 7 19 6 21 6 21 23 44 23 44 6 22 6 22 24 45 24 45 26 46 26 46 24 47 24 47 1 23 1 23 25 48 25 48 1 21 1 21 22 48 22 48 -178.7348 59.3457 -57.5543 0.0189 -179.9944 61.7927 179.3615 -63.1989 57.5004 -63.8076 177.4586 179.9981 58.6901 -60.0437 -175.5195 -58.4839 61.2141 61.7717 178.8073 -61.4947 60.0029 176.0991 -63.3547 -177.293 -61.1968 59.3494 -163.2613 80.9455 -43.3257 19.1924 -96.6009 139.1279 160.005 -19.9885 -22.4375 157.5691 0.0118 179.9982 -0.0086 179.9981 -179.9956 0.0026 179.9759 -0.0102 62.0136 -178.6391 -65.2096 -175.35 -56.0027 57.4268 -60.5627 58.7846 172.2141 62.3066 -179.0427 -60.8335 -56.3609 62.2897 -179.501 -169.3489 -50.6983 67.5109 179.2643 -63.7993 59.8014 57.6211 174.5576 -61.8418 -56.4096 60.5268 -175.8726 166.5231 47.7057 -75.2699 46.3487 -72.4687 164.5557 -68.8754 172.3072 49.3316 -179.9856 0.012 0.0076 -179.9948 -0.0128 179.9889 179.9939 -0.0044 -0.0113 -179.9979 179.991 0.0044 179.9987 -0.7944 -0.0037 179.2032 -179.9934 0.0001 0.0048 179.9984 -179.9903 0.0047 -0.0036 179.9915 179.9981 -0.0067 0.0043 179.9996 0.0019 179.8284 -179.2513 0.5752 179.9926 0.0019 -0.0024 -179.9931 -0.0112 179.9992 179.9935 0.004 -179.9918 -0.001 0.1846 -179.8247 -179.9714 0.018 0.0144 -179.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118011 LenC2= 19641 LenP2D= 59854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.97D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00204 0.00301 0.00414 0.00468 0.00648 0.00772 0.00867 0.01227 0.01352 0.01408 0.01606 0.01914 0.01946 0.02072 0.02103 0.02114 0.02145 0.02155 0.02168 0.02183 0.02198 0.02201 0.02214 0.02216 0.02229 0.02282 0.02311 0.02315 0.02356 0.02563 0.02790 0.03476 0.03963 0.04399 0.04490 0.04840 0.04913 0.05336 0.05542 0.05592 0.05620 0.05659 0.05704 0.05754 0.06098 0.06133 0.08445 0.09096 0.09311 0.09516 0.09681 0.10252 0.10792 0.11058 0.12486 0.12730 0.12830 0.13064 0.13333 0.13502 0.15253 0.15883 0.15926 0.15966 0.15997 0.16000 0.16000 0.16010 0.16034 0.16046 0.16150 0.16172 0.16284 0.19058 0.19984 0.20863 0.21960 0.22292 0.22526 0.22581 0.22922 0.23160 0.24098 0.24383 0.24514 0.24795 0.24906 0.24978 0.25008 0.25051 0.25606 0.26390 0.27811 0.29073 0.29791 0.30437 0.30760 0.31268 0.33688 0.33784 0.33843 0.33969 0.34100 0.34140 0.34215 0.34250 0.34288 0.34308 0.34319 0.34369 0.34403 0.34467 0.34502 0.34520 0.34705 0.34845 0.34899 0.35032 0.35181 0.35321 0.35497 0.35779 0.37531 0.37816 0.39306 0.40047 0.41500 0.41715 0.41990 0.42367 0.42844 0.44254 0.45068 0.45245 0.45420 0.45915 0.46111 0.46375 0.46461 0.47033 0.48033 0.50456 0.52210 0.52796 0.53364 0.54056 0.55035 0.57109 0.85231 RFO step: Lambda=-1.15643176D-07. 1 2 3 0.00187222 0.00000126 0.00000000 0.00000102 0.00000081 0.00000081 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 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 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-0.00055 -0.00050 -0.00044 0.00046 0.00067 0.00035 0.00056 -0.00028 -0.00026 -0.00050 -0.00048 0.00026 0.00022 0.00021 0.00017 0.00020 0.00011 0.00018 0.00009 -0.00002 0.00010 -0.00022 -0.00010 0.00010 0.00013 0.00015 0.00018 -0.00007 -0.00015 0.00002 -0.00005 -0.00020 -0.00023 -0.00032 -0.00035 -0.00050 -0.00043 0.00003 0.00010 3.44872 2.78178 1.86989 2.63029 2.79017 2.81159 2.81269 2.82100 2.79830 2.60784 1.93105 2.59434 2.58213 2.63122 2.51323 2.92050 2.11313 2.08757 2.91423 2.10202 2.09179 2.10004 2.07267 2.90045 2.08701 2.10629 2.90899 2.09069 2.11573 2.75156 2.72693 2.75049 2.71376 2.74756 2.09997 2.09831 2.08951 2.08550 2.08745 2.72006 2.73250 2.63663 2.07253 2.61706 2.06462 2.61463 2.06705 2.69554 2.06601 2.72183 2.06482 2.08720 2.07929 2.08790 1.91416 2.02873 1.96550 1.97145 1.94948 2.28422 1.97419 2.01051 2.03122 2.08313 1.96619 1.94237 1.88994 1.90950 1.88870 1.86341 1.97517 1.90286 1.91830 1.92549 1.88889 1.84890 1.92665 1.90810 1.89302 1.91750 1.93460 1.88315 1.94526 1.91598 1.95647 1.88540 1.89647 1.86104 1.98367 1.87313 1.93508 1.89605 1.91643 1.85402 2.07067 2.17422 2.03813 2.07802 2.14940 2.05576 2.10678 2.10633 2.06994 1.85281 1.93773 1.94389 1.92661 1.90920 1.89357 1.92127 1.93004 1.96033 1.89765 1.87581 1.87666 2.16513 2.03425 2.08380 2.18386 2.05104 2.04823 2.13232 2.11938 2.03145 2.09281 2.04852 2.14185 2.10944 2.04123 2.13250 2.07168 2.11352 2.09798 2.09340 2.05984 2.12993 2.09827 2.01430 2.17062 2.04850 2.14833 2.08635 1.93682 1.82338 1.92567 1.94342 1.89965 1.93447 -3.13595 1.05296 -1.05927 0.00271 -3.13756 0.99845 3.09468 -1.10857 1.35626 -0.79577 -2.83871 -2.69832 1.43284 -0.61011 -2.51821 -0.43000 1.63488 1.52482 -2.67014 -0.60527 1.26779 -2.91862 -0.90087 -2.77842 -0.68164 1.33611 -2.61710 1.55485 -0.49440 0.71716 -1.39407 2.83986 -2.96318 0.19867 -0.01746 -3.13880 0.00084 -3.14090 0.00489 3.13433 3.11708 -0.00628 -3.12428 0.01586 1.21958 -2.91382 -0.89436 -2.89338 -0.74360 1.27585 -0.86934 1.28044 -2.98329 1.26999 -2.90757 -0.82791 -0.86724 1.23838 -2.96514 -2.88272 -0.77710 1.30257 -3.07270 -0.97121 1.11115 1.10425 -3.07744 -0.99509 -0.90833 1.19317 -3.00766 3.08932 0.99212 -1.10443 1.00555 -1.09166 3.09498 -1.01516 -3.11237 1.07427 -3.10967 0.03418 0.01325 -3.12609 -0.01019 3.11354 -3.13187 -0.00814 -0.01012 3.13162 3.12934 -0.01211 -3.13437 0.01648 0.00945 -3.12289 3.12267 -0.00680 -0.00107 -3.13053 -3.13572 0.00479 0.00573 -3.13694 -3.11925 0.01689 0.01116 -3.13589 -0.00018 -3.13769 3.13260 -0.00491 -3.14136 0.00392 0.00137 -3.13653 -0.00287 3.13799 -3.13872 0.00213 3.13842 -0.00680 -0.00722 3.13075 3.12889 -0.01199 -0.01132 3.13099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.006846 0.001872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.840455e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 19 20 20 21 21 22 22 23 23 25 26 27 27 27 24 16 49 25 27 8 11 12 10 13 38 18 19 15 25 9 28 29 10 30 31 32 33 16 34 35 17 36 37 14 15 18 20 19 39 40 41 42 43 21 22 23 44 24 45 26 46 24 47 26 48 50 51 52 1.825 1.4721 0.9895 1.3919 1.4765 1.4879 1.4883 1.4928 1.4809 1.38 1.0219 1.3729 1.3664 1.3924 1.3299 1.5454 1.1182 1.1047 1.5421 1.1124 1.1069 1.1113 1.0968 1.5349 1.1044 1.1147 1.5394 1.1064 1.1196 1.4561 1.443 1.4555 1.4361 1.4539 1.1113 1.1104 1.1057 1.1036 1.1046 1.4394 1.446 1.3952 1.0967 1.3849 1.0925 1.3836 1.0938 1.4264 1.0933 1.4404 1.0927 1.1045 1.1003 1.1049 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 25 8 8 11 10 10 13 18 15 4 4 4 9 9 28 8 8 8 10 10 30 5 5 5 9 9 32 4 4 4 16 16 34 4 4 4 17 17 36 5 5 14 13 13 18 7 7 13 2 2 2 11 11 39 12 12 12 41 41 42 6 6 14 6 6 15 14 14 23 18 18 24 19 19 26 20 20 24 1 1 21 3 3 7 22 22 25 3 3 3 50 50 51 2 3 4 4 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 49 27 11 12 12 13 38 38 19 25 9 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 14 15 15 18 20 20 13 19 19 11 39 40 39 40 40 41 42 43 42 43 43 14 21 21 15 22 22 23 44 44 24 45 45 26 46 46 24 47 47 21 23 23 7 26 26 25 48 48 50 51 52 51 52 52 109.6712 116.2443 112.6126 112.9435 111.687 130.87 113.1048 115.1902 116.3796 119.3564 112.6665 111.2866 108.2862 109.4083 108.2051 106.7614 113.181 109.0216 109.9146 110.3165 108.223 105.9301 110.3926 109.3193 108.4483 109.8545 110.8648 107.9039 111.4738 109.7897 112.0978 108.0157 108.6487 106.6175 113.6593 107.3271 110.8677 108.6361 109.8031 106.2233 118.6429 124.5718 116.7754 119.0629 123.1516 117.7853 120.7107 120.682 118.5991 106.1474 111.0188 111.3779 110.3958 109.396 108.492 110.0782 110.5911 112.3172 108.7274 107.4736 107.522 124.0526 116.5509 119.3964 125.1265 117.5131 117.357 122.1719 121.4343 116.3919 119.9063 117.3689 122.7248 120.8611 116.9491 122.1891 118.6993 121.097 120.2033 119.9446 118.018 122.0371 120.2273 115.4064 124.3663 117.3701 123.0959 119.534 110.9728 104.4703 110.3317 111.3515 108.8441 110.8351 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 49 49 27 27 25 25 25 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 13 13 13 38 38 38 10 10 38 38 19 19 18 18 25 25 15 15 4 4 4 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 5 5 15 15 5 5 14 14 13 13 20 20 13 13 18 18 7 7 13 13 6 6 14 14 6 6 15 15 14 14 44 44 18 18 45 45 19 19 46 46 20 20 47 47 3 3 7 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 16 16 16 25 25 27 27 27 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 18 18 19 19 15 15 25 25 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 24 24 24 24 26 26 26 11 39 40 7 26 50 51 52 9 28 29 9 28 29 16 34 35 16 34 35 17 36 37 17 36 37 9 32 33 9 32 33 14 15 14 15 14 21 15 22 13 19 3 26 10 30 31 10 30 31 10 30 31 5 32 33 5 32 33 5 32 33 2 39 40 2 39 40 2 39 40 41 42 43 41 42 43 41 42 43 18 20 18 20 7 19 7 19 6 21 6 21 23 44 23 44 6 22 6 22 24 45 24 45 26 46 26 46 24 47 24 47 1 23 1 23 25 48 25 48 1 21 1 21 22 48 22 -179.543 60.4618 -60.5556 0.1443 -179.8086 57.2365 177.3434 -63.4892 77.7103 -45.6013 -162.6477 -154.6268 82.0616 -34.9848 -144.3507 -24.6971 93.6048 87.3262 -153.0203 -34.7183 72.656 -167.2015 -51.5979 -159.1971 -39.0546 76.5489 -149.9544 89.0958 -28.3147 41.2014 -79.7485 162.8411 -169.6732 11.5047 -1.0149 -179.837 0.0336 -179.9715 0.262 179.5671 178.5694 -0.3727 -179.0335 0.9151 69.9 -166.929 -51.2278 -165.7491 -42.5781 73.1231 -49.7889 73.382 -170.9167 72.7422 -166.6275 -47.4561 -49.7108 70.9195 -169.9092 -165.1795 -44.5492 74.6221 -176.0451 -55.6452 63.6726 63.2565 -176.3436 -57.0257 -52.0301 68.3698 -172.3124 177.1458 56.9806 -63.1436 57.746 -62.4192 177.4566 -58.027 -178.1922 61.6836 -178.1769 1.9588 0.7367 -179.1276 -0.5945 178.3692 -179.4366 -0.4729 -0.5451 179.4601 179.3264 -0.6683 -179.6126 0.9057 0.5215 -178.9601 178.9317 -0.3745 -0.0324 -179.3385 -179.6788 0.2619 0.3163 -179.743 -178.7315 0.9616 0.6287 -179.6782 -0.0091 -179.782 179.4971 -0.2758 -179.9928 0.2171 0.0698 -179.7202 -0.16 179.8018 -179.8368 0.125 179.8297 -0.3764 -0.3953 179.3986 179.3005 -0.6628 -0.6503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 363.69259999999974 AuxInfo=1/0/N:17,27,12,9,23,20,22,26,10,8,11,16,21,24,14,19,18,25,13,15,1,5,6,7,4,2,3/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:52ClOONNN2N2CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s9;s4;s4;s5;s13;s7s13;s2s11;s12;s6s14;s6s15;s14;s18;s19;s20;s1s21s23;s3s7;s22s25;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s16;s17;s17;s17;s20;s21;s22;s23;s26;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2027461 0.1118401 0.0803012 -13.99108 -13.97319 -9.99098 -9.96029 -9.95641 -9.94209 -9.93807 -9.93709 -9.93557 -9.93366 -9.91894 -9.91722 -9.91609 -9.91592 -9.91526 -9.91499 -9.91486 -9.91434 -9.91417 -9.90486 -9.89627 -9.88105 -9.18810 -7.01339 -7.00006 -6.99935 -1.00096 -0.94738 -0.90055 -0.86374 -0.86035 -0.85564 -0.82811 -0.77490 -0.74599 -0.73555 -0.70970 -0.69695 -0.69430 -0.67826 -0.65789 -0.65380 -0.61382 -0.61241 -0.58226 -0.56769 -0.56116 -0.55951 -0.55210 -0.51962 -0.51212 -0.49945 -0.48808 -0.47466 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 52 H 1S 2S 1 -4.2097 -1.8818 -1.1656 4.7562 -184.5810 -160.1797 -155.4903 4.1035 -8.4704 3.6895 -17.8306 6.5706 11.2600 4.1035 -8.4704 3.6895 -87.5474 80.9969 6.9997 -29.2317 53.0927 38.5368 -73.1652 27.1233 -2.4124 23.8911 -11210.0842 -5771.3325 -1088.6908 341.3563 -374.2497 399.5849 130.2843 -206.0932 34.4142 -2693.2368 -1642.2061 -1106.2718 -13.7587 -10.3236 107.0177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.69259999999974 AuxInfo=1/0/N:17,27,12,9,23,20,22,26,10,8,11,16,21,24,14,19,18,25,13,15,1,5,6,7,4,2,3/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:52ClOONNN2N2CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s9;s4;s4;s5;s13;s7s13;s2s11;s12;s6s14;s6s15;s14;s18;s19;s20;s1s21s23;s3s7;s22s25;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s16;s17;s17;s17;s20;s21;s22;s23;s26;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2886589 0.0877718 0.0734415 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= 310 310 310 310 310 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 23436 NPrTT= 118011 LenC2= 19485 LenP2D= 59389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.38D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 304 305 305 306 307 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1604.50676353378 -1604.67459739612 -0.167833862337 -1604.82083711762 -0.146239721505 -1601.97010810468 2.850729012941 -1604.59101876679 -2.620910662105 -1604.93655298778 -0.345534220994 -1604.96000067598 -0.023447688198 -1604.96916922238 -0.009168546403 -1604.97087646374 -0.001707241353 -1604.97091428523 -0.000037821499 -1604.97092559885 -0.000011313613 -1604.97125491830 -0.000329319448 -1604.97127061410 -0.000015695800 -1604.97125634020 0.000014273900 -1604.97127114624 -0.000014806040 -1604.97127197245 -0.000000826215 -1604.97127197501 -0.000000002555 -1604.97127197558 -0.000000000576 -1604.97127197555 0.000000000027 -1604.97127197557 -0.000000000016 -1604.97127198 20 1.600444948682e+03 -9.027514658285e+03 3.189051616664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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. -1.65623420e+00 -7.40363808e-01 -4.58580413e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037378424 -0.023397392 0.009126841 -0.027979361 0.017366528 -0.018646281 0.004521985 0.026597338 0.014453465 -0.000103838 0.005149863 0.004702998 0.043577880 0.009220584 0.025704469 0.027271211 0.018940460 0.021856837 -0.014919868 0.038334899 0.003219348 0.002166192 0.012749698 -0.009596190 0.006168907 -0.011463606 -0.012172093 -0.037951694 -0.005655867 -0.017422140 -0.003609546 0.010012782 0.013532557 0.017552341 -0.002178155 0.011615180 -0.051003040 -0.037475605 -0.044553724 -0.014859969 -0.012901181 -0.016964721 -0.005256876 -0.000208487 0.002554730 0.005819970 -0.007305685 0.007283766 0.005773812 -0.012175605 0.000287802 -0.001452067 0.011701676 0.003372216 0.020884804 -0.014481074 0.006265787 0.009087820 -0.016609649 -0.002118545 0.035121721 -0.017919129 0.010506689 -0.000292844 0.040478551 0.016834522 -0.020885119 -0.015292987 -0.017951419 -0.015948179 0.040374147 0.008976524 -0.023343161 -0.037577219 -0.029692483 0.030110063 0.016978465 0.022907062 -0.020295407 -0.003185699 -0.012392565 -0.008806243 -0.010145767 -0.008219541 0.004776170 -0.003518005 0.005192018 0.002158281 -0.002472080 -0.008647587 -0.004548396 0.003467736 0.002244357 -0.003374898 0.008966485 0.003588974 0.003948343 0.003630250 0.001779522 0.004168399 0.003987434 -0.004082125 -0.010451242 -0.008258833 -0.004193246 -0.006257057 0.005541344 0.004047735 -0.010781347 -0.008425958 -0.006321156 0.000681436 -0.006056590 -0.002229228 0.008615060 -0.013345174 0.003793334 0.014829180 0.000423806 0.001121062 0.000207541 -0.005512938 0.004089806 0.002438203 0.005349613 0.000667769 0.003642806 -0.002122438 -0.005401226 -0.005749290 -0.001509815 -0.002168551 0.000999086 0.003361345 0.001860125 0.004748618 -0.001827078 0.001847878 0.001952700 -0.005259928 -0.001008481 -0.002445164 0.005492748 0.001296259 -0.009687699 0.005806578 0.011616227 0.000592427 -0.008523063 -0.000519162 -0.001739824 0.007532054 0.002540126 0.002548752 -0.006659374 -0.004585521 0.051003040 0.015145785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1605.03220835660 -1605.03224572164 -0.000037365036 -1605.03224574593 -0.000000024290 -1605.03224581772 -0.000000071788 -1605.03224597485 -0.000000157136 -1605.03224598899 -0.000000014134 -1605.03224598940 -0.000000000407 -1605.03224598943 -0.000000000029 -1605.03224598952 -0.000000000096 -1605.03224599 9 1.598144181629e+03 -8.952296251941e+03 3.152795453797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 939524096 MDV= 939303307 LenX= 939303307 LenY= 939195282 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700591 -18.800829 -18.765893 -14.036716 -14.002089 -13.996474 -13.984233 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-0.009432 0.010843 0.024832 0.035859 0.040697 0.059807 0.075510 0.081929 0.084124 0.087140 0.095088 0.102538 0.104850 0.111915 0.114864 0.119385 0.125202 0.129149 0.132199 0.138028 0.140425 0.144016 0.146687 0.150817 0.151881 0.154018 0.156776 0.161337 0.161887 0.169709 0.172672 0.177598 0.182192 0.182919 0.190262 0.194769 0.199556 0.201414 0.203034 0.206587 0.208714 0.221004 0.221873 0.226981 0.230615 0.236788 0.241071 0.247280 0.250463 0.260747 0.265497 0.269707 0.276063 0.278302 0.282662 0.285177 0.293466 0.295175 0.305672 0.306087 0.312990 0.317132 0.323128 0.329138 0.332450 0.334894 0.341322 0.344405 0.348718 0.352969 0.356284 0.359378 0.360517 0.365288 0.372422 0.378740 0.383181 0.385658 0.389526 0.392837 0.402187 0.403967 0.408392 0.413042 0.419117 0.421145 0.424815 0.427794 0.436420 0.444813 0.453618 0.457179 0.460842 0.467939 0.475793 0.482595 0.489743 0.493478 0.507069 0.511511 0.516660 0.524471 0.532575 0.537408 0.552721 0.555008 0.574122 0.582696 0.592686 0.599506 0.603957 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41.550812 217.717899 137.016891 29.116180 29.119150 22.045729 22.044488 22.049894 22.045246 15.955858 15.955226 15.956187 15.953519 15.959743 15.953531 15.957941 15.953251 15.952997 15.957688 15.954458 15.958468 15.954513 15.959118 15.957495 15.953533 15.954630 15.952981 15.957069 15.956685 21.398106 20.479120 20.497467 20.497604 2.485355 2.545724 1.800464 1.895683 1.938022 1.729645 2.020254 2.076412 1.757447 1.683591 1.650759 1.477579 1.761399 1.823450 1.641566 1.697360 1.606342 1.602484 1.771561 1.496246 1.428989 1.530289 1.508472 1.771875 1.352359 1.373085 1.415101 1.583228 1.579843 1.550390 1.172658 1.424121 1.043224 1.384039 1.395506 1.218598 1.257049 1.265203 1.315874 1.313027 1.180128 1.233083 1.488395 1.535520 1.297068 1.251021 1.097463 1.471298 1.268911 1.380645 1.402746 1.600841 1.380171 1.356479 1.243837 1.260419 1.244075 1.763144 1.713240 1.424958 1.700252 1.925667 2.394389 1.394268 1.616270 1.908995 1.657995 2.105386 1.674166 1.932962 1.696157 1.703102 1.610108 1.604517 1.621338 2.633085 1.765120 1.769183 1.410935 1.790388 1.396906 1.199717 1.191086 1.222993 1.832698 1.136146 1.376146 1.639615 1.260095 1.388266 1.283608 1.424944 1.234154 1.487366 1.396058 1.640378 1.730326 1.722191 1.399811 1.581503 1.293694 1.491719 1.330811 1.379588 1.337810 1.426330 1.447390 1.327938 1.358095 1.207369 1.282012 1.627429 1.587918 1.477195 1.422595 1.608297 1.478366 1.266404 1.471828 1.179749 1.423651 1.596239 1.777521 1.483554 1.441724 1.864852 1.304647 1.797231 1.446466 1.660885 1.628861 1.398464 1.707953 1.595843 1.724813 1.528540 1.630332 1.398043 1.507000 1.810971 2.002281 1.703577 1.703377 1.568780 1.813625 1.966013 1.776303 2.041010 1.820012 2.093597 1.667714 1.940707 2.143625 1.901958 2.139243 1.797229 2.431391 2.188604 1.903686 2.180343 1.950470 1.752144 2.237116 2.124284 2.125280 2.014113 2.617459 2.221156 2.013299 2.151073 2.064812 1.919246 1.759153 1.897483 1.781250 2.689598 2.515909 2.373159 2.347603 1.979681 1.968182 2.150347 2.745972 2.204051 2.193712 2.531782 2.461667 3.290092 2.416940 2.780570 2.310136 2.698082 2.473052 2.499758 2.451023 2.646802 2.631094 2.266181 2.342041 2.361447 2.411533 2.493208 2.373372 2.572568 2.636919 2.605668 2.518238 2.540496 2.475885 2.552849 2.557374 3.016669 2.672570 2.910353 2.920936 2.940881 2.794296 2.860770 2.798845 2.917349 2.885789 2.827148 2.904949 2.951315 2.575206 2.863732 2.835815 2.727514 2.688084 2.727821 2.734328 2.681646 2.770852 2.667656 2.718608 2.794213 2.680987 2.771152 3.336194 2.768872 2.743630 2.836448 2.766121 2.840786 2.738441 2.683928 2.933507 2.873147 2.926129 2.774802 2.752838 2.898710 3.054829 2.914174 2.903062 2.888602 2.802710 2.919841 3.017770 2.944649 4.198003 4.000725 4.152392 3.928709 4.610493 5.381865 16.519291 16.516683 16.578452 34.863191 57.412090 57.405947 57.409004 57.408606 57.410500 57.394792 57.402149 57.403712 57.399946 57.401066 57.403965 57.403483 57.395908 57.382890 57.378605 57.403927 57.399976 57.391175 57.390724 57.379736 80.070313 80.072495 80.069972 80.067444 105.851383 105.841646 561.927094 1.598144181629D+03 PT23780.800S 2017-07-23T06:10:14.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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|52 H 1S|2S 0.74381 1.22405 0.97435 1.00984 1.08804 0.92085 1.78903 1.79819 1.80180 0.22797 0.22730 0.22743 0.75401 0.86989 0.91112 0.65299 0.83845 0.93990 1.13228 0.85955 0.94128 0.90104 1.08782 1.28954 1.09084 0.32857 0.47515 0.33794 1.13223 0.85944 0.94270 0.87042 1.03542 1.21306 1.22086 0.19185 0.37727 0.37904 1.15937 0.83086 0.83240 0.75730 1.03249 1.01240 0.98398 0.18662 0.15118 0.11886 1.15905 0.83122 0.81284 0.73871 0.96581 1.07688 1.08753 0.12809 0.31396 0.31307 1.15958 0.83040 0.87274 0.74487 1.04383 0.96264 0.97072 0.17986 -0.04440 0.28941 1.15959 0.83035 0.87427 0.72712 1.05370 0.95905 0.97259 0.21115 -0.02459 0.31275 1.17427 0.81415 0.73170 0.60864 0.93913 0.90790 0.81307 0.17987 0.13363 0.03096 1.17424 0.81407 0.71817 0.67337 0.91409 0.87276 0.89640 0.23848 0.10527 0.18890 1.17422 0.81413 0.73400 0.59972 0.77896 0.92317 0.96812 0.01459 0.03109 0.20028 1.17425 0.81415 0.73511 0.60208 0.83361 0.93595 0.89959 0.07561 0.17448 0.09310 1.17427 0.81419 0.73495 0.59025 0.90992 0.82743 0.92369 0.10736 0.07309 0.15936 1.17433 0.81369 0.76577 0.28987 0.87169 0.92218 0.80453 -0.05830 -0.04103 0.12335 1.17416 0.81371 0.75168 0.40979 0.91804 0.91681 0.85737 -0.06158 -0.14550 0.10640 1.17414 0.81369 0.76217 0.30465 0.88828 0.91661 0.87525 0.17950 -0.01510 0.18544 1.17433 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0.27569 0.51968 0.24310 0.52118 0.24691 0.51491 0.24387 0.52098 0.24840 0.51783 0.28030 0.52389 0.26367 0.52020 0.29601 0.50410 0.20341 0.52886 0.26750 0.52170 0.27136 0.51441 0.26513 0.51072 0.24764 0.51842 0.26380 0.52289 0.27533 0.51158 0.20352 0.51484 0.20732 0.51656 0.22796 0.51397 0.22422 0.49921 0.15210 0.51685 0.25059 0.51678 0.25037 0.51616 0.25878 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.000983 -0.444002 -0.222296 -0.065459 -0.427146 -0.009660 -0.075981 -0.333337 -0.595761 -0.238281 -0.337933 -0.314523 0.333931 0.259134 -0.084629 -0.385980 -0.739653 -0.047386 0.015972 -0.358591 -0.289002 -0.252983 -0.269303 -0.192296 0.093629 -0.343657 -0.527884 0.195128 0.208174 0.205797 0.237219 0.231909 0.241220 0.230616 0.201863 0.212446 0.183787 0.292493 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0.55071 0.89730 0.87642 0.84589 0.00947 0.19905 0.17567 1.17450 0.81395 0.74882 0.67357 0.76671 0.87993 0.88697 -0.03633 0.07886 0.12011 1.17440 0.81407 0.78142 0.30185 0.81858 0.85059 0.86156 0.02111 0.14934 0.16916 1.17436 0.81410 0.75382 0.54614 0.90595 0.87776 0.84257 0.00964 0.18779 0.19525 1.17436 0.81426 0.74942 0.69318 0.78718 0.94914 0.89393 0.12849 0.18243 0.16269 0.51330 0.28865 0.51597 0.27103 0.51224 0.30286 0.51295 0.27433 0.51411 0.27462 0.50346 0.19228 0.51634 0.26308 0.51140 0.26844 0.51808 0.27724 0.51266 0.29586 0.50284 0.21494 0.51631 0.29291 0.51607 0.28588 0.50912 0.27999 0.50975 0.25600 0.51222 0.27406 0.52006 0.28951 0.50782 0.20141 0.51116 0.21395 0.51208 0.23284 0.51013 0.23228 0.48953 0.16362 0.50863 0.23584 0.51364 0.26162 0.51117 0.25997 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.058527 -0.454417 -0.255766 -0.127274 -0.398434 -0.059359 -0.092778 -0.344573 -0.424408 -0.362480 -0.344753 -0.329360 0.323958 0.280770 -0.052301 -0.325164 -0.672028 -0.097752 0.011959 -0.316048 -0.300560 -0.232571 -0.292290 -0.107093 0.057929 -0.307379 -0.535087 0.198052 0.212998 0.184899 0.212723 0.211273 0.304266 0.220588 0.220166 0.204675 0.191479 0.282220 0.190780 0.198050 0.210891 0.234253 0.213717 0.190434 0.290768 0.274899 0.255074 0.257588 0.346851 0.255530 0.224746 0.228863 0.00000 -2.08898288e+00 -1.73943716e-01 -5.74798472e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3097 -0.4421 -1.4610 5.5247 -189.4212 -163.5637 -160.2371 -6.0274 -1.6869 5.8059 -18.3472 7.5103 10.8369 -6.0274 -1.6869 5.8059 -249.4660 137.9221 56.6575 -47.7994 178.2826 71.1574 -38.8837 36.0172 13.8907 20.2132 -14369.5318 -3519.0819 -1773.4058 29.1899 513.0232 577.3039 -579.5720 588.4685 -605.2103 -2884.2115 -2566.2136 -798.7474 -258.1393 207.7101 178.2877 0 -1605.032246 5.965E-9 2.162E-5 -13.6407104,5.5837305,8.0569799,-4.4812613,-1.2541864,4.3165578 C01 [X(C20H25Cl1N4O2)] -2.0889829 -0.1739437 -0.5747985 @ -0.000041675 0.000009735 0.000008524 0.000057163 0.000028610 0.000009333 -0.000015044 -0.000031278 -0.000023368 0.000028890 -0.000034867 -0.000040265 -0.000023955 0.000018686 -0.000053823 -0.000012158 -0.000014703 -0.000021722 0.000010175 -0.000017450 -0.000000327 -0.000010115 0.000029991 0.000030493 -0.000030965 -0.000030316 -0.000015642 0.000071013 -0.000031531 -0.000009171 -0.000059703 -0.000019315 -0.000000199 0.000001523 -0.000005909 0.000028774 0.000005222 -0.000015132 0.000008890 -0.000033309 -0.000023413 -0.000034985 -0.000049875 0.000005247 -0.000001461 -0.000048314 0.000010821 -0.000020122 0.000019573 -0.000010173 0.000034945 0.000040654 0.000017008 0.000031579 0.000044683 0.000026151 0.000032517 0.000012429 0.000012593 0.000024116 -0.000041864 -0.000001223 -0.000003938 0.000001518 -0.000022727 -0.000036241 0.000005955 -0.000004257 0.000017047 0.000035720 -0.000032001 -0.000018148 0.000018533 0.000052701 -0.000015132 -0.000034221 -0.000021450 -0.000018271 0.000031760 0.000020033 0.000040567 -0.000004454 0.000016295 0.000002912 -0.000000006 -0.000002641 0.000011166 -0.000003557 0.000006249 0.000018493 -0.000012066 0.000008393 0.000011692 -0.000005173 -0.000003454 0.000026026 -0.000026953 0.000017557 0.000020972 0.000023378 -0.000001410 -0.000012423 0.000018630 0.000026876 0.000000448 0.000012723 -0.000002131 0.000002837 0.000011622 0.000015569 0.000000601 -0.000003179 -0.000011841 0.000018632 -0.000004155 -0.000003016 -0.000000909 0.000001297 -0.000012082 -0.000005001 -0.000008600 0.000021236 0.000001336 0.000007471 0.000007317 -0.000011057 -0.000012011 -0.000001301 0.000003513 -0.000007377 0.000002010 -0.000004643 0.000003561 -0.000006128 -0.000003532 -0.000002349 0.000012127 -0.000003908 -0.000002301 -0.000002562 -0.000002199 0.000012801 0.000005052 -0.000007342 -0.000001137 -0.000006373 0.000009701 0.000005901 0.000005350 -0.000015305 0.000006442 -0.000003256 -0.000003482 0.000005878 -0.000003665 -0.000012499 363.69259999999974 AuxInfo=1/0/N:17,27,12,9,23,20,22,26,10,8,11,16,21,24,14,19,18,25,13,15,1,5,6,7,4,2,3/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:52ClOONNN2N2CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s9;s4;s4;s5;s13;s7s13;s2s11;s12;s6s14;s6s15;s14;s18;s19;s20;s1s21s23;s3s7;s22s25;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s16;s17;s17;s17;s20;s21;s22;s23;s26;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000148286 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H25ClN4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.69259999999974 0 1 AuxInfo=1/0/N:17,27,12,9,23,20,22,26,10,8,11,16,21,24,14,19,18,25,13,15,1,5,6,7,4,2,3/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:52ClOONNN2N2CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s9;s4;s4;s5;s13;s7s13;s2s11;s12;s6s14;s6s15;s14;s18;s19;s20;s1s21s23;s3s7;s22s25;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s16;s17;s17;s17;s20;s21;s22;s23;s26;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1833.inp" -scrdir="/scratch/" chk=000148286-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000065 0.080562 0.022566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.050396e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2596.3243333886 328 760 328 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H25ClN4O2 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 0 363.69259999999974 AuxInfo=1/0/N:17,27,12,9,23,20,22,26,10,8,11,16,21,24,14,19,18,25,13,15,1,5,6,7,4,2,3/CRV:5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2/rA:52ClOONNN2N2CCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5s9;s4;s4;s5;s13;s7s13;s2s11;s12;s6s14;s6s15;s14;s18;s19;s20;s1s21s23;s3s7;s22s25;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s16;s16;s17;s17;s17;s20;s21;s22;s23;s26;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2886589 0.0877718 0.0734415 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= 23436 NPrTT= 118011 LenC2= 19485 LenP2D= 59389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.38D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 52 MxSgA2= 52. 1 Closed 1 0 1 -1604.61558252608 -1604.76444013124 -0.148857605163 -1604.88454663230 -0.120106501051 -1602.22552784325 2.659018789046 -1604.63546595606 -2.409938112811 -1604.99489222522 -0.359426269160 -1605.02170512846 -0.026812903244 -1605.03089473936 -0.009189610892 -1605.03230141050 -0.001406671146 -1605.03232955801 -0.000028147510 -1605.03234132907 -0.000011771055 -1605.03230098987 0.000040339200 -1605.03230088974 0.000000100130 -1605.03230105411 -0.000000164377 -1605.03230169558 -0.000000641464 -1605.03230186689 -0.000000171315 -1605.03230186883 -0.000000001935 -1605.03230186943 -0.000000000604 -1605.03230186923 0.000000000204 -1605.03230186933 -0.000000000100 -1605.03230187 20 1.598143633097e+03 -8.952294792600e+03 3.152794524245e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1473803968. IVT= 346542 IEndB= 346542 NGot= 2818572288 MDV= 1362573801 LenX= 1362573801 LenY= 1362465776 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1473472775. 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 1.07D+03 1.94D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 3.49D+02 2.35D+00. 156 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 1.42D+00 1.18D-01. 156 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 1.56D-03 5.52D-03. 102 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 3.00D-07 4.98D-05. 15 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 4.57D-11 5.86D-07. 2 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 5.30D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 743 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.688 -53.080 300.586 30.609 25.103 163.285 758.231 -109.096 660.004 87.696 92.553 281.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6624.500S 2017-07-23T06:24:59.000+02:00 -100.70060 -18.80084 -18.76589 -14.03672 -14.00212 -13.99647 -13.98425 -9.99733 -9.97481 -9.96818 -9.95190 -9.94894 -9.94764 -9.94640 -9.94529 -9.93054 -9.92930 -9.92841 -9.92571 -9.92427 -9.92384 -9.92271 -9.92247 -9.92181 -9.91368 -9.91001 -9.88342 -9.17961 -7.00534 -6.99171 -6.99129 -0.98326 -0.93101 -0.88887 -0.86414 -0.85112 -0.84158 -0.80428 -0.76077 -0.73518 -0.73094 -0.70452 -0.69033 -0.68777 -0.67721 -0.65583 -0.64878 -0.61560 -0.60450 -0.57905 -0.56142 -0.55845 -0.55475 -0.54813 -0.51665 -0.51295 -0.49998 -0.48318 -0.46715 -0.46373 -0.44757 -0.44402 -0.43236 -0.42943 -0.42415 -0.41913 -0.41759 -0.41393 -0.40529 -0.40381 -0.39407 -0.39127 -0.38483 -0.37658 -0.37012 -0.36802 -0.36292 -0.35695 -0.35338 -0.33978 -0.33746 -0.33640 -0.32830 -0.32789 -0.32417 -0.31722 -0.31417 -0.30791 -0.30001 -0.29714 -0.29486 -0.28641 -0.28278 -0.26664 -0.26082 -0.25664 -0.23626 -0.22529 -0.22513 -0.21602 -0.19551 -0.17485 -0.17122 -0.09859 -0.05481 -0.04695 -0.01362 -0.00944 0.01084 0.02483 0.03584 0.04069 0.05980 0.07551 0.08193 0.08412 0.08711 0.09509 0.10254 0.10484 0.11191 0.11484 0.11937 0.12520 0.12915 0.13219 0.13802 0.14042 0.14399 0.14668 0.15081 0.15186 0.15400 0.15677 0.16132 0.16189 0.16968 0.17267 0.17760 0.18219 0.18291 0.19025 0.19477 0.19955 0.20140 0.20302 0.20658 0.20870 0.22098 0.22187 0.22697 0.23059 0.23677 0.24106 0.24724 0.25044 0.26072 0.26548 0.26968 0.27602 0.27825 0.28264 0.28514 0.29344 0.29518 0.30566 0.30610 0.31298 0.31704 0.32314 0.32913 0.33243 0.33489 0.34130 0.34432 0.34871 0.35293 0.35628 0.35936 0.36050 0.36527 0.37238 0.37871 0.38318 0.38563 0.38950 0.39277 0.40217 0.40396 0.40835 0.41303 0.41909 0.42111 0.42481 0.42779 0.43641 0.44479 0.45356 0.45718 0.46083 0.46794 0.47579 0.48258 0.48972 0.49346 0.50707 0.51150 0.51663 0.52447 0.53257 0.53737 0.55268 0.55495 0.57410 0.58268 0.59266 0.59950 0.60393 0.62797 0.63609 0.65305 0.65776 0.66241 0.67383 0.68325 0.69490 0.69995 0.70543 0.72354 0.73895 0.74363 0.74842 0.76395 0.77429 0.78239 0.79417 0.79941 0.81153 0.82790 0.84389 0.85155 0.85938 0.87389 0.88958 0.89863 0.90758 0.91593 0.91607 0.93213 0.94450 0.95656 0.96503 0.97668 0.97944 0.98208 0.99412 0.99846 1.00453 1.00981 1.02298 1.02981 1.04966 1.06022 1.07614 1.08090 1.08487 1.09672 1.10164 1.10559 1.12732 1.13800 1.14532 1.14880 1.15800 1.17116 1.18279 1.19731 1.20378 1.23105 1.24547 1.27043 1.28353 1.30166 1.31893 1.33388 1.36117 1.37397 1.39375 1.41454 1.43535 1.45306 1.51334 1.52656 1.54281 1.58141 1.65541 1.78413 5.87745 5.91170 5.91372 8.81546 22.25871 22.43628 22.47977 22.48455 22.51260 22.52380 22.52979 22.54903 22.55930 22.60161 22.60624 22.63297 22.64219 22.65159 22.66314 22.69121 22.69788 22.72870 22.76023 22.78089 31.52906 31.53964 31.57874 31.59159 41.47915 41.55079 217.71789 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Cl O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.058514 -0.454444 -0.255720 -0.127261 -0.398376 -0.059140 -0.092558 -0.344692 -0.424091 -0.362577 -0.344744 -0.329432 0.323888 0.280901 -0.052399 -0.325080 -0.672036 -0.098086 0.011822 -0.315980 -0.300487 -0.232461 -0.292273 -0.107080 0.057634 -0.307349 -0.535179 0.198053 0.213030 0.184836 0.212637 0.211267 0.304283 0.220596 0.220170 0.204684 0.191485 0.282203 0.190761 0.198027 0.210902 0.234268 0.213718 0.190397 0.290743 0.274879 0.255074 0.257609 0.346842 0.255572 0.224766 0.228912 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 O O N N N N C C C C C C C C C C C C C C C C C C C C -0.058514 -0.107602 -0.255720 -0.127261 -0.116173 -0.059140 -0.092558 0.066391 -0.026618 0.152973 0.096022 0.066738 0.323888 0.280901 -0.052399 0.063708 -0.013149 -0.098086 0.011822 -0.125583 -0.009745 0.042418 -0.037200 -0.107080 0.057634 -0.049740 0.174072 0.00000 -1.98469131e+00 -7.18037298e-01 -5.19035162e-01 4.17687737e+02 -5.30797604e+01 3.00585906e+02 3.06091040e+01 2.51033437e+01 1.63284600e+02 -7.1254 -3.2245 -0.0012 -0.0007 0.0006 6.3530 9.4036 20.7133 36.4314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8558 20.5620 36.4284 39.1762 42.4344 51.8272 65.9605 72.2109 85.1137 93.8589 113.8202 122.7742 138.1180 151.4265 164.2600 175.9774 183.7783 202.6699 212.9573 249.8599 254.2903 261.4727 274.5464 282.7936 289.5597 296.6154 313.3743 337.4566 368.2873 383.2731 395.3870 412.5469 413.8056 429.9637 463.3600 466.1523 480.5482 493.2867 510.5487 542.1620 559.1718 578.6506 596.7921 618.1838 637.7281 671.0871 675.6021 679.1633 734.6460 738.7195 765.8648 770.0787 798.1040 806.2557 809.4038 829.1623 839.2109 861.9442 866.8542 893.1097 894.0171 925.8056 927.9628 946.5085 952.3588 977.9579 983.8426 988.6603 1012.2808 1041.8158 1056.2871 1064.8442 1069.2971 1080.5646 1084.8876 1095.4004 1104.9912 1116.6690 1141.4445 1146.5925 1153.5937 1163.2790 1175.6813 1199.0968 1207.9682 1226.8825 1230.9521 1235.4622 1252.6863 1254.8849 1278.9525 1283.0684 1286.6577 1291.5344 1294.3150 1325.5395 1344.3184 1354.2513 1357.3341 1363.7503 1373.3324 1381.9641 1395.2829 1396.2348 1411.2437 1416.7148 1428.7618 1450.2901 1450.6115 1455.9877 1461.8362 1462.8196 1467.8089 1473.3540 1475.5748 1479.9737 1486.3627 1488.8827 1497.6655 1505.7240 1522.3790 1547.6968 1561.5334 1597.3520 1613.7746 2861.0345 2874.6821 2919.2470 2941.9544 2945.1688 2961.0563 2982.2585 2988.5392 2995.6031 3020.2871 3027.0764 3049.0682 3058.3228 3079.0511 3080.2730 3094.5635 3113.2063 3122.4812 3129.4983 3161.4218 3174.0286 3181.0249 3185.2935 3523.8414 3577.4591 4.8771 4.6166 5.4882 5.3659 4.4371 4.6000 3.1053 2.0308 3.3600 3.7240 2.7382 5.1527 3.5130 3.1358 4.0557 1.7673 4.1897 1.2679 3.0027 1.5105 5.1990 1.3310 3.0756 4.9707 3.3126 3.8932 3.4287 4.9903 2.8224 2.9310 5.3672 3.3613 2.3302 6.0728 5.4479 2.9552 3.0007 5.3366 3.0767 2.3736 2.9202 2.9020 5.9343 4.1859 7.4876 5.7369 6.5797 6.7090 2.7903 2.5530 6.4540 2.1135 1.1942 3.3991 1.3382 1.6004 1.7326 5.9189 2.8031 4.2238 1.5445 1.4058 2.3136 2.1291 4.6899 6.0409 1.3191 3.7410 2.5177 2.2421 2.4902 2.0843 1.6474 2.0355 2.2386 2.2243 1.9685 1.2585 1.8299 1.5272 1.5362 1.5844 2.0102 1.3136 1.2531 1.6599 1.7859 2.0018 1.5096 4.4102 1.3489 1.2706 2.0248 1.7857 1.3475 1.5782 1.4467 1.4643 2.2533 1.3543 1.3629 5.3551 1.7653 2.5984 1.4626 1.6589 2.4895 1.1058 1.3851 1.7796 1.6037 1.1244 1.0973 1.0923 1.0681 1.0806 1.0800 1.0797 1.0882 6.5489 6.8054 4.1872 3.4313 5.6648 7.2321 1.0716 1.0713 1.0695 1.0553 1.0699 1.0693 1.0309 1.0363 1.1038 1.0878 1.0921 1.0893 1.0930 1.0987 1.1040 1.0997 1.0878 1.0901 1.1033 1.0886 1.0949 1.0933 1.0994 1.0738 1.0666 0.0001 0.0012 0.0043 0.0049 0.0047 0.0073 0.0080 0.0062 0.0143 0.0193 0.0209 0.0458 0.0395 0.0424 0.0645 0.0322 0.0834 0.0307 0.0802 0.0556 0.1981 0.0536 0.1366 0.2342 0.1636 0.2018 0.1984 0.3348 0.2256 0.2537 0.4944 0.3371 0.2351 0.6615 0.6892 0.3783 0.4083 0.7651 0.4725 0.4111 0.5380 0.5725 1.2453 0.9425 1.7942 1.5222 1.7695 1.8233 0.8873 0.8209 2.2304 0.7385 0.4482 1.3018 0.5165 0.6483 0.7189 2.5909 1.2410 1.9850 0.7273 0.7099 1.1738 1.1238 2.5062 3.4040 0.7523 2.1544 1.5201 1.4338 1.6370 1.3925 1.1098 1.4003 1.5524 1.5725 1.4161 0.9246 1.4047 1.1830 1.2045 1.2632 1.6370 1.1128 1.0773 1.4721 1.5943 1.8003 1.3957 4.0918 1.2999 1.2325 1.9749 1.7550 1.3300 1.6338 1.5404 1.5822 2.4459 1.4841 1.5145 6.0257 2.0249 2.9845 1.7162 1.9617 2.9942 1.3703 1.7172 2.2228 2.0192 1.4176 1.3929 1.3971 1.3702 1.3945 1.4058 1.4101 1.4381 8.7480 9.2928 5.9094 4.9296 8.5160 11.0968 5.1681 5.2161 5.3701 5.3813 5.4680 5.5241 5.4020 5.4533 5.8360 5.8464 5.8961 5.9669 6.0234 6.1369 6.1714 6.2050 6.2120 6.2620 6.3664 6.4102 6.4988 6.5182 6.5719 7.8563 8.0428 0.0409 0.5902 0.5714 0.0846 0.0611 0.0290 0.6540 0.2438 5.6432 4.8089 4.0567 0.6593 5.8930 5.5618 0.2750 6.3000 1.5824 0.1475 10.7932 51.4886 0.5236 101.0151 1.7594 2.0733 2.6415 4.9207 11.5342 11.1703 2.0382 2.8331 0.5686 3.8235 3.7681 3.2946 10.7566 9.6633 1.0236 9.6925 6.1820 34.8199 3.4403 54.1690 3.3668 14.0435 1.1591 4.5083 24.3212 5.8192 27.3189 14.1758 12.1397 20.2458 6.7813 17.7688 6.2218 0.3849 44.2168 10.4899 16.7864 80.5839 26.3974 1.0956 5.9876 14.3982 71.6965 93.0883 0.7392 6.1261 53.5496 6.3169 18.7307 29.0517 14.7035 20.8909 3.8362 10.0463 5.7473 0.9155 22.7498 9.3580 12.4278 29.7919 3.0068 43.6829 63.1493 23.2399 47.2247 64.9168 12.9978 120.3225 1.9228 1.2320 3.5855 9.1935 18.7520 21.8556 1.2461 18.7447 127.1399 8.2491 0.0745 85.0265 16.1893 4.9442 0.5163 18.8742 65.6865 31.5497 40.7979 64.8192 14.3299 13.8273 1.9574 14.1372 22.2238 18.5738 22.4459 14.6656 34.4550 48.0485 84.9757 361.6526 26.0148 4.9041 181.9540 64.3170 123.0677 70.8698 103.3381 38.7635 96.2214 39.5596 17.6568 56.5091 18.9939 16.4352 45.1505 44.8442 46.7515 32.7041 29.4213 14.3283 11.9862 32.0182 0.3028 4.5076 1.4462 9.1468 21.7806 6.0825 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 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