Gaussian 09 GINC-KIMIK2065 CBGUSER 000036796 EM64L-G09RevD.01 4-May-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 326.2435999999998 0 1 AuxInfo=1/0/N:23,24,17,18,25,26,19,21,20,22,13,15,14,16,12,8,9,10,7,11,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:51O1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s3s6;s3;s6;s6;s2s3s4;s5s8;s9;s10;s9;s10;s5;s5;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s8;s8;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7397.inp" -scrdir="/scratch/" chk=000036796.chk nprocshared=4 mem=3GB #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 000036796 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 26 7 11 7 8 11 6 11 27 12 17 18 7 9 10 12 28 29 13 15 14 16 30 31 19 32 20 33 21 34 22 35 23 36 37 24 38 39 25 40 26 41 25 42 26 43 44 45 46 47 48 49 50 51 1.2264 1.2241 1.3784 1.4495 1.3761 1.4608 1.393 1.0159 1.4572 1.4643 1.4643 1.5469 1.5337 1.5321 1.5216 1.0927 1.0964 1.3969 1.3967 1.3967 1.3967 1.0984 1.0954 1.3949 1.0854 1.3948 1.0838 1.3949 1.0866 1.3948 1.0869 1.5168 1.0969 1.0929 1.5166 1.0972 1.0946 1.3949 1.0861 1.3948 1.0862 1.3949 1.0861 1.3948 1.0861 1.0944 1.0956 1.0962 1.0946 1.0962 1.0957 1.086 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 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 7 7 8 6 6 11 12 12 17 4 4 4 7 7 9 1 1 3 3 3 3 12 12 28 6 6 13 6 6 14 2 2 3 5 5 5 8 8 30 9 9 19 10 10 20 9 9 21 10 10 22 5 5 5 23 23 36 5 5 5 24 24 38 13 13 25 14 14 26 15 15 25 16 16 26 17 17 17 44 44 45 18 18 18 47 47 48 19 19 21 20 20 22 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 8 11 11 11 27 27 17 18 18 7 9 10 9 10 10 3 6 6 12 28 29 28 29 29 13 15 15 14 16 16 3 4 4 8 30 31 30 31 31 19 32 32 20 33 33 21 34 34 22 35 35 23 36 37 36 37 37 24 38 39 38 39 39 25 40 40 26 41 41 25 42 42 26 43 43 44 45 46 45 46 46 47 48 49 48 49 49 21 50 50 22 51 51 123.9116 111.193 124.8848 114.2948 123.4288 122.2683 110.653 110.6504 110.2506 98.3085 113.3824 108.0005 108.6193 114.473 113.2244 126.0053 124.5363 109.4562 111.2295 104.7778 108.6809 112.5187 110.6015 108.8069 120.126 120.1403 119.7336 120.1247 120.1385 119.7368 127.8166 125.4545 106.7285 110.3361 111.5097 111.5205 110.0038 106.2156 107.0738 120.1273 122.3649 117.5078 120.1295 122.9365 116.9294 120.1335 121.096 118.7694 120.131 120.9206 118.9483 110.1405 112.3364 111.6469 110.2657 104.1 108.0236 110.1422 112.131 110.9608 109.8374 105.7498 107.7987 120.01 120.0359 119.9541 120.0014 120.0414 119.9571 120.0052 120.0086 119.9862 120.0005 120.0074 119.992 112.6019 112.003 109.5054 109.0575 106.2441 107.126 112.6537 109.385 112.0646 106.1852 109.1725 107.0635 119.9903 120.0047 120.0049 120.0008 119.9983 120.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 7 7 7 11 11 11 7 7 8 8 11 11 11 27 27 27 6 6 27 27 17 17 17 18 18 18 12 12 12 18 18 18 12 12 12 17 17 17 4 4 9 9 10 10 4 4 7 7 10 10 4 4 7 7 9 9 3 3 3 28 28 28 29 29 29 6 6 15 15 6 6 13 13 6 6 16 16 6 6 14 14 9 9 32 32 10 10 33 33 9 9 34 34 10 10 35 35 5 5 5 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 8 8 8 8 8 8 11 11 11 11 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 1 6 1 6 12 28 29 12 28 29 2 4 2 4 7 9 10 7 9 10 2 3 2 3 8 30 31 8 30 31 23 36 37 23 36 37 24 38 39 24 38 39 1 3 1 3 1 3 13 15 13 15 13 15 14 16 14 16 14 16 5 30 31 5 30 31 5 30 31 19 32 19 32 21 34 21 34 20 33 20 33 22 35 22 35 25 40 25 40 26 41 26 41 25 42 25 42 26 43 26 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 21 50 21 50 22 51 22 51 19 50 19 50 20 51 20 51 -0.7009 179.8119 178.1655 -1.3217 -91.8736 146.2965 30.1198 89.4149 -32.415 -148.5917 -179.1229 0.6685 -0.2698 179.5216 -0.9807 -115.4796 118.206 -179.9663 65.5347 -60.7797 -179.9058 0.2965 -0.9069 179.2953 57.498 -65.0631 175.2912 -179.9983 57.4406 -62.2051 -177.2682 59.3957 -62.1349 59.9952 -63.3409 175.1285 57.2608 -65.3802 174.0118 179.999 57.358 -63.25 -178.1574 1.339 -59.9653 119.5311 67.663 -112.8406 -3.4842 176.5006 -111.6518 68.333 120.0129 -60.0023 -113.5801 66.4051 -5.2295 174.7557 120.013 -60.0018 178.7915 -57.7686 57.7796 -63.9966 59.4433 174.9916 57.9196 -178.6404 -63.0922 179.988 -0.0454 0.0031 179.9697 -179.9866 0.391 -0.0017 -179.6241 179.9865 0.7889 0.0013 -179.1964 -179.9902 -0.1244 -0.0049 179.8608 0.002 179.9873 -179.9661 0.0192 0.0067 -179.8238 179.2515 -0.579 -0.0049 -179.9152 179.6263 -0.284 0.0005 179.9611 -179.8679 0.0927 -75.7634 47.5821 166.2729 48.7726 172.1181 -69.1911 164.4191 -72.2354 46.4554 -76.0865 166.0705 47.4979 47.8933 -69.9498 171.4777 163.9573 46.1143 -72.4583 -0.0086 179.9694 -179.9939 -0.0159 -0.0111 -179.9534 179.8195 -0.1228 0.01 -179.968 179.9203 -0.0577 0.0075 179.9498 -179.9531 -0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 291 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108501 LenC2= 17920 LenP2D= 54872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.52D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00216 0.00388 0.00450 0.00529 0.00568 0.00732 0.00770 0.00843 0.01041 0.01165 0.01407 0.01453 0.01641 0.01737 0.01891 0.02024 0.02089 0.02143 0.02145 0.02147 0.02151 0.02152 0.02156 0.02157 0.02157 0.02157 0.02159 0.02160 0.02162 0.02177 0.02199 0.02290 0.03384 0.04171 0.04343 0.04466 0.04894 0.05443 0.05528 0.05565 0.05591 0.05603 0.05696 0.05726 0.05769 0.05783 0.07441 0.09116 0.09320 0.09566 0.09640 0.09724 0.12560 0.12688 0.12714 0.12956 0.13051 0.15348 0.15443 0.15919 0.15963 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16015 0.16028 0.16031 0.16061 0.16198 0.16261 0.18617 0.19596 0.20271 0.21558 0.21937 0.21990 0.22006 0.22012 0.22029 0.23311 0.23383 0.23598 0.24198 0.24778 0.24933 0.25098 0.25274 0.26740 0.27393 0.28170 0.29452 0.30155 0.30636 0.30857 0.31844 0.33588 0.33911 0.34029 0.34087 0.34110 0.34157 0.34167 0.34177 0.34265 0.34302 0.34360 0.34487 0.34535 0.34681 0.34961 0.35204 0.35261 0.35262 0.35264 0.35266 0.35271 0.35276 0.35359 0.35396 0.35705 0.36662 0.38350 0.39432 0.41671 0.42164 0.42200 0.42422 0.42541 0.42858 0.44050 0.45009 0.46019 0.46304 0.46340 0.46416 0.46493 0.46527 0.46719 0.47248 0.49517 0.90554 0.92763 RFO step: Lambda=-2.44635774D-07. 1 2 3 0.00168286 0.00000125 0.00000000 0.00000092 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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0.00008 0.00051 0.00067 -0.00004 0.00012 -0.00055 -0.00066 -0.00002 -0.00012 0.00009 0.00005 0.00032 0.00028 0.00014 0.00006 -0.00002 -0.00011 0.00001 0.00015 0.00003 0.00017 -0.00002 0.00010 0.00009 0.00020 0.00071 0.00054 0.00065 0.00035 0.00018 0.00028 0.00061 0.00044 0.00054 -0.00057 -0.00071 -0.00054 -0.00074 -0.00088 -0.00072 -0.00052 -0.00066 -0.00049 0.00002 0.00019 0.00006 0.00023 -0.00018 -0.00020 -0.00010 -0.00011 -0.00007 -0.00024 -0.00021 -0.00037 0.00012 0.00014 0.00001 0.00002 2.37146 2.37157 2.63525 2.77961 2.71404 2.80039 2.61827 1.92452 2.79437 2.81273 2.80837 2.96763 2.92006 2.91701 2.92906 2.08489 2.08364 2.67320 2.68023 2.67626 2.68099 2.10925 2.08686 2.67230 2.06928 2.66956 2.06903 2.66541 2.06917 2.66702 2.07183 2.91152 2.11551 2.09039 2.91148 2.11599 2.08844 2.66939 2.07065 2.67053 2.07036 2.67477 2.07037 2.67235 2.07039 2.08891 2.08603 2.09023 2.08864 2.09048 2.08594 2.07064 2.07040 2.17881 1.96110 2.14234 1.99288 2.15210 2.12344 1.96983 1.98847 1.98633 1.75357 1.96509 1.92191 1.87761 1.96603 1.96877 2.20361 2.21244 1.86699 1.96057 1.87010 1.89672 1.92352 1.90686 1.90504 2.11971 2.07862 2.08395 2.12706 2.07624 2.07733 2.18793 2.24783 1.84742 1.92407 1.95944 1.91130 1.90355 1.89106 1.87257 2.09954 2.08894 2.09469 2.10137 2.09752 2.08407 2.09822 2.08564 2.09926 2.10454 2.08834 2.09017 1.97300 1.94091 1.88097 1.91587 1.89572 1.85254 1.96842 1.94546 1.87723 1.91696 1.89519 1.85602 2.09790 2.08903 2.09625 2.09996 2.08919 2.09403 2.09951 2.08889 2.09478 2.09645 2.09086 2.09585 1.95534 1.92178 1.92623 1.88288 1.87769 1.89822 1.95411 1.92846 1.92138 1.87870 1.88107 1.89840 2.08715 2.09820 2.09783 2.08667 2.09816 2.09834 0.01187 -3.11264 -3.08414 0.07454 -1.43198 2.73636 0.68002 1.65949 -0.45536 -2.51169 3.08103 -0.06132 -0.01608 3.12476 0.02077 -1.97201 2.09758 -2.93945 1.35095 -0.86265 -3.12146 0.02092 -0.15791 2.98446 1.51820 -0.60788 -2.68596 -2.46478 1.69232 -0.38576 -2.65852 1.46027 -0.56338 1.32340 -0.84099 -2.86464 1.28545 -0.88045 -2.90855 -2.70557 1.41173 -0.61638 3.10303 -0.05576 -1.12192 2.00247 1.05863 -2.10016 0.12474 -3.06284 -1.79120 1.30441 2.31308 -0.87450 -1.61976 1.44434 0.32204 -2.89705 2.45189 -0.76719 -3.05709 -0.89823 1.13479 -0.97317 1.18569 -3.06448 1.11993 -3.00439 -0.97137 3.11147 -0.02375 0.01600 -3.11922 -3.10779 0.02121 -0.01122 3.11777 3.06066 -0.10369 -0.00339 3.11544 -3.05668 0.10274 0.00966 -3.11411 -0.00910 3.13695 3.12609 -0.01104 -0.00523 3.13223 -3.12424 0.01323 -0.00048 3.13751 -3.12938 0.00861 -0.00732 3.14115 3.11644 -0.01828 -1.07966 1.01579 3.11161 1.09840 -3.08933 -0.99352 3.11684 -1.07089 1.02492 -1.05524 3.13405 1.03684 1.12625 -0.96764 -3.06484 -3.13403 1.05526 -1.04194 -0.00269 -3.13902 3.13442 -0.00190 0.00763 -3.14132 -3.12982 0.00441 0.00747 -3.13939 -3.13051 0.00582 -0.00138 -3.13562 3.13332 -0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000020 0.009263 0.001683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.231821e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 24 25 26 7 11 7 8 11 6 11 27 12 17 18 7 9 10 12 28 29 13 15 14 16 30 31 19 32 20 33 21 34 22 35 23 36 37 24 38 39 25 40 26 41 25 42 26 43 44 45 46 47 48 49 50 51 1.2549 1.2551 1.3946 1.4709 1.4361 1.4817 1.3855 1.0184 1.4787 1.4884 1.4861 1.5702 1.5453 1.5438 1.55 1.1032 1.1026 1.4145 1.4184 1.4162 1.4187 1.1162 1.1043 1.4142 1.095 1.4126 1.0949 1.4104 1.0949 1.4113 1.0963 1.5407 1.1195 1.1062 1.5407 1.1197 1.1051 1.4125 1.0957 1.4132 1.0956 1.4155 1.0956 1.4141 1.0956 1.1054 1.1039 1.1061 1.1052 1.1062 1.1038 1.0957 1.0956 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 7 7 8 6 6 11 12 12 17 4 4 4 7 7 9 1 1 3 3 3 3 12 12 28 6 6 13 6 6 14 2 2 3 5 5 5 8 8 30 9 9 19 10 10 20 9 9 21 10 10 22 5 5 5 23 23 36 5 5 5 24 24 38 13 13 25 14 14 26 15 15 25 16 16 26 17 17 17 44 44 45 18 18 18 47 47 48 19 19 21 20 20 22 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 8 11 11 11 27 27 17 18 18 7 9 10 9 10 10 3 6 6 12 28 29 28 29 29 13 15 15 14 16 16 3 4 4 8 30 31 30 31 31 19 32 32 20 33 33 21 34 34 22 35 35 23 36 37 36 37 37 24 38 39 38 39 39 25 40 40 26 41 41 25 42 42 26 43 43 44 45 46 45 46 46 47 48 49 48 49 49 21 50 50 22 51 51 124.8431 112.3537 122.7506 114.1867 123.3056 121.658 112.856 113.9408 113.8304 100.4754 112.6133 110.1167 107.5946 112.6162 112.7927 126.2563 126.7626 106.9731 112.3326 107.1359 108.6676 110.2094 109.2645 109.1611 121.4604 119.0858 119.403 121.8668 118.9584 119.0265 125.3603 128.7891 105.8505 110.2491 112.265 109.5147 109.0576 108.3448 107.2921 120.2935 119.6827 120.0227 120.3962 120.1738 119.4171 120.2176 119.4846 120.2939 120.5784 119.6515 119.7622 113.0632 111.2107 107.764 109.7728 108.6048 106.1349 112.7861 111.4717 107.5618 109.8346 108.5788 106.3341 120.1998 119.6927 120.107 120.321 119.6992 119.9793 120.292 119.6889 120.0188 120.1166 119.7967 120.0855 112.0392 110.1101 110.3561 107.8852 107.5823 108.7597 111.9599 110.4919 110.0915 107.6368 107.7749 108.7761 119.5879 120.2162 120.1952 119.5583 120.2118 120.2286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 11 11 7 7 7 11 11 11 7 7 8 8 11 11 11 27 27 27 6 6 27 27 17 17 17 18 18 18 12 12 12 18 18 18 12 12 12 17 17 17 4 4 9 9 10 10 4 4 7 7 10 10 4 4 7 7 9 9 3 3 3 28 28 28 29 29 29 6 6 15 15 6 6 13 13 6 6 16 16 6 6 14 14 9 9 32 32 10 10 33 33 9 9 34 34 10 10 35 35 5 5 5 36 36 36 37 37 37 5 5 5 38 38 38 39 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 7 8 8 8 8 8 8 11 11 11 11 6 6 6 6 6 6 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 1 6 1 6 12 28 29 12 28 29 2 4 2 4 7 9 10 7 9 10 2 3 2 3 8 30 31 8 30 31 23 36 37 23 36 37 24 38 39 24 38 39 1 3 1 3 1 3 13 15 13 15 13 15 14 16 14 16 14 16 5 30 31 5 30 31 5 30 31 19 32 19 32 21 34 21 34 20 33 20 33 22 35 22 35 25 40 25 40 26 41 26 41 25 42 25 42 26 43 26 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 21 50 21 50 22 51 22 51 19 50 19 50 20 51 20 0.6996 -178.3233 -176.7171 4.26 -82.0684 156.7689 38.9476 95.0906 -26.0722 -143.8934 176.4949 -3.4776 -0.9842 179.0433 1.2306 -112.9755 120.191 -168.3526 77.4414 -49.3922 -178.8203 1.1509 -9.0461 170.9251 87.0497 -34.7601 -153.8294 -141.1238 97.0664 -22.0029 -152.3377 83.6317 -32.3033 75.7811 -48.2494 -164.1844 73.706 -50.3987 -166.5965 -154.9413 80.954 -35.2438 177.772 -3.2115 -64.2683 114.7482 60.6476 -120.3359 7.0944 -175.5138 -102.7038 74.688 132.4863 -50.1219 -92.7509 82.7781 18.4933 -165.9777 140.5159 -43.9551 -175.1339 -51.4434 65.0352 -55.7508 67.9397 -175.5816 64.1937 -172.1158 -55.6372 178.3093 -1.3128 0.9256 -178.6965 -178.0953 1.1845 -0.649 178.6308 175.334 -5.9795 -0.1921 178.4944 -175.1031 5.9241 0.5546 -178.4182 -0.527 179.7309 179.0937 -0.6483 -0.3079 179.4605 -179.0043 0.7641 -0.0279 179.7576 -179.3017 0.4837 -0.4181 179.9692 178.5537 -1.0591 -61.9007 58.1693 178.245 62.9141 -177.016 -56.9403 178.5473 -61.3828 58.6929 -60.4285 179.6084 59.4376 64.5723 -55.3908 -175.5616 -179.5372 60.4998 -59.671 -0.1551 -179.8631 179.5859 -0.1221 0.4475 -179.9727 -179.3203 0.2595 0.4316 -179.8604 -179.3532 0.3549 -0.0862 -179.6658 179.5254 -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 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 0 326.2435999999998 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-0.02247 -0.02085 0.00468 0.00471 -0.00020 -0.00173 -0.00584 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00011 -0.00004 -0.00002 -0.00014 -0.00003 -0.00001 0.00001 -0.00031 -0.00028 -0.00019 -0.00001 -0.00001 0.00000 0.00008 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00010 -0.00007 -0.00040 0.00136 0.00142 0.02767 -0.01662 -0.03746 -0.00089 0.00030 -0.01637 0.04633 0.02582 -0.01628 0.04782 -0.00749 -0.03367 -0.00850 -0.02421 0.07396 0.03832 -0.03471 0.02808 -0.00507 0.05816 -0.05580 0.01656 -0.07108 -0.02750 0.13010 -0.02195 0.05228 0.01967 0.00526 0.00757 -0.02248 -0.03522 -0.06481 -0.02465 -0.05190 0.04063 -0.02249 -0.05944 0.00611 -0.00872 0.04768 -0.01973 0.00421 -0.05288 0.01038 0.06734 0.13431 -0.07500 0.01824 -0.00352 0.00378 -0.05799 -0.00035 -0.00132 0.00752 0.00159 -0.00430 -0.00133 0.00073 -0.00872 -0.00246 -0.00865 -0.00029 -0.00035 -0.00071 -0.00065 0.00289 -0.00029 0.00070 0.01679 -0.01987 0.00763 -0.01216 -0.01031 -0.02695 0.02435 -0.00753 0.00112 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0.01997 0.00834 -0.01396 0.11242 0.02178 0.00245 -0.00337 -0.03299 -0.02042 0.03025 0.11781 -0.07926 -0.00766 0.01368 0.03273 0.01628 -0.07133 0.07030 -0.07530 0.07137 -0.02729 -0.00531 -0.05710 0.01588 0.00805 -0.06571 0.03693 0.03875 0.00857 0.15330 -0.11900 -0.20213 0.68463 -0.16343 -0.62082 0.25292 0.45267 -0.24524 0.07559 -0.36146 0.10558 -0.40720 -0.34340 -0.20958 0.06939 0.04628 0.04955 -0.29675 0.32281 -0.24034 -0.15237 -0.16695 -0.49574 0.27837 -0.21081 -0.08989 -0.01619 -0.01373 0.01572 -0.01307 -0.00040 -0.00046 0.00047 0.00888 0.00497 -0.00477 0.00319 -0.00131 -0.00706 -0.00294 -0.00096 -0.00109 0.00052 0.00043 -0.00004 0.00064 0.00283 0.00987 -0.00801 -0.00009 0.00005 0.00004 0.00011 -0.00056 -0.00018 -0.00002 0.00004 -0.00007 0.00007 0.00005 0.00061 0.00099 0.00012 -0.00097 0.00018 -0.00002 -0.00020 0.00222 0.00273 0.00109 0.00007 -0.00017 0.00004 -0.00047 -0.00013 -0.00011 -0.00016 0.00008 -0.00003 0.00003 -0.00186 -0.00044 0.00376 -0.00028 -0.00107 -0.00559 0.00285 0.00104 0.00152 -0.00033 0.00122 -0.00567 -0.00230 0.00324 -0.00717 0.00012 0.00391 0.00224 0.00254 -0.00524 -0.00114 0.00717 -0.00617 -0.00283 0.03256 -0.02926 0.01029 -0.03644 -0.01910 0.06739 -0.01639 0.02740 -0.00533 -0.00119 -0.01315 -0.00797 -0.02939 -0.06070 -0.01828 -0.04385 0.03887 -0.02233 -0.04222 0.00769 -0.01508 0.04674 -0.02196 0.00240 -0.05175 0.01075 0.06537 0.12692 -0.06650 0.01411 -0.00319 -0.00054 -0.05575 -0.00003 0.00024 0.00758 -0.00053 -0.00805 -0.00394 0.00118 -0.00694 -0.00514 -0.00808 0.00058 0.01140 -0.00166 -0.00684 0.00566 -0.00210 0.00765 0.10674 -0.22456 0.15301 -0.15208 -0.13869 -0.40428 0.38234 -0.18302 0.12462 -0.12072 0.36441 -0.16221 -0.41388 -0.31002 0.09485 -0.01899 -0.25041 -0.04938 0.05370 -0.01065 0.17197 -0.12095 -0.20855 0.06750 -0.06606 -0.01321 -0.48948 -0.11345 0.05750 -0.22151 -0.24357 0.08379 -0.10262 -0.41898 0.25475 -0.43275 0.47164 0.35914 -0.11984 -0.33655 -0.01451 -0.13418 0.12880 0.11964 0.01245 0.26786 -0.48113 -0.06998 -0.27680 0.06456 -0.26610 0.20947 0.76878 -0.04785 -0.41775 0.15321 -0.31916 0.41126 0.22819 -0.01638 0.00650 -0.19591 0.48031 -0.50288 0.34671 -0.02094 -0.01462 -0.64455 0.90634 -1.87970 -0.36575 0.82156 0.91174 -0.18638 0.99231 0.07692 0.36436 -0.48986 -1.01496 0.09849 -0.08979 0.28736 -0.25847 0.31437 0.29069 -0.55857 0.36724 0.02248 -0.23617 0.19686 -0.06742 0.33091 -0.05067 0.48297 0.10083 -0.23881 0.35050 -0.37817 0.16786 -0.66506 0.10150 0.15144 -0.26599 0.24089 -0.38548 0.69715 -2.96631 -0.14459 -1.52795 -1.08999 0.32041 -0.71448 -0.26538 0.36865 0.04598 1.05815 0.03279 -0.14646 0.35423 -0.06527 -0.37209 0.00560 0.23777 0.36034 -0.20031 -0.11243 0.00773 0.11357 -0.02507 0.55017 0.10349 0.16215 0.03788 0.14492 0.26081 -0.29040 -0.85947 0.42528 0.09030 -0.12491 -0.21170 0.09142 0.37890 0.23666 -0.17510 -0.36323 0.36713 0.09623 0.16739 0.02749 0.15307 0.10528 -0.19401 -0.07811 0.23531 -0.04070 0.23623 0.49090 -2.22629 0.38808 1.55824 -0.60957 -1.35432 0.51777 -0.24035 1.12802 -0.45608 1.41884 1.44616 0.70011 -0.47922 -0.42744 -0.15704 1.25405 -1.27088 0.99373 0.71897 0.26213 1.56015 -0.64344 0.70479 0.15138 0.11216 0.07695 -0.06880 0.08501 0.00446 -0.00625 -0.00911 -0.08171 -0.05003 0.04991 -0.03224 0.01465 0.06127 0.00422 -0.00262 -0.00583 0.00494 -0.04261 -0.01664 -0.00995 -0.07674 -0.02847 0.01606 0.00080 0.00148 -0.00489 0.00024 0.01120 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.5518 1.3066 -0.3968 2.0671 -135.8031 -142.5946 -163.2372 3.9415 5.3077 0.7103 11.4085 4.6171 -16.0256 3.9415 5.3077 0.7103 -47.1791 22.6568 16.1039 -57.1737 -12.9977 -14.2093 -74.6416 6.4564 4.4217 10.3893 -10011.8916 -3233.9808 -1341.0260 150.9775 -80.9804 -60.6500 34.2560 5.4297 -59.2034 -2071.1198 -1894.7465 -802.4304 -59.4397 22.7194 56.1039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:23,24,17,18,25,26,19,21,20,22,13,15,14,16,12,8,9,10,7,11,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:51O1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s3s6;s3;s6;s6;s2s3s4;s5s8;s9;s10;s9;s10;s5;s5;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s8;s8;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2922623 0.1152563 0.1010782 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= 295 295 295 295 295 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108501 LenC2= 17779 LenP2D= 54345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.62D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 295 295 296 296 296 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1127.88851628865 -1128.04824918552 -0.159732896870 -1128.18215499378 -0.133905808267 -1127.45632605288 0.725828940900 -1128.39578889768 -0.939462844797 -1128.44345500965 -0.047666111965 -1128.44588797258 -0.002432962933 -1128.44611102469 -0.000223052108 -1128.44615811615 -0.000047091462 -1128.44616341284 -0.000005296693 -1128.44602953352 0.000133879318 -1128.44603775710 -0.000008223571 -1128.44603566257 0.000002094526 -1128.44603813234 -0.000002469765 -1128.44603820172 -0.000000069385 -1128.44603820444 -0.000000002721 -1128.44603820460 -0.000000000155 -1128.44603820461 -0.000000000011 -1128.44603820 18 1.124477547918e+03 -7.275306292007e+03 2.698413620755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 402653184 MDV= 402455563 LenX= 402455563 LenY= 402359022 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. -6.10541256e-01 5.14059296e-01 -1.56095328e-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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007776662 0.000765066 0.044119507 0.031128848 -0.011979552 -0.037812041 0.002259936 0.001274650 0.024243659 -0.002896524 -0.005680127 -0.007692910 -0.000180264 -0.004154839 0.001081255 0.002606421 -0.003000463 -0.013082690 -0.013124708 0.007646403 -0.007989903 -0.004706845 -0.008958949 -0.006318206 0.009786023 0.009254166 -0.009238217 0.009223716 -0.013358129 0.014768908 -0.038600416 0.009842600 -0.011203289 -0.009382525 -0.002397292 0.005379631 -0.000667073 -0.004853500 -0.009338085 0.007658377 0.006128007 0.005408991 -0.000264192 0.008324487 0.010718484 -0.006511538 -0.004689254 -0.006699333 0.010990362 -0.013402341 0.012442087 -0.001322536 0.005548853 0.019263989 -0.004985492 -0.007189739 -0.003849021 0.002548420 0.007953939 0.003159802 -0.002502787 0.001272553 0.008244233 -0.007213315 0.001325321 -0.006730296 0.014841297 -0.006372008 -0.006074202 0.002198332 0.016563605 0.002806344 -0.009637337 -0.009534454 0.003033428 -0.003317784 0.013598190 0.001903930 0.003207877 0.001403631 -0.002496851 0.004562618 -0.003674381 -0.003390092 0.000343227 -0.000556437 0.004838404 -0.001561923 0.004465112 -0.013853806 0.001595703 0.003969143 0.004888357 0.005905040 0.001870265 -0.004570829 0.003654536 -0.007246047 0.003571216 0.004231988 0.004524713 0.001449819 -0.003683235 -0.005980657 -0.002385719 -0.000451772 0.004090453 -0.013856939 -0.009501231 -0.001408126 -0.000311344 0.002579344 0.004596482 -0.014037523 0.004402940 -0.006974066 -0.001061868 -0.002030376 -0.004437757 -0.004318995 0.003237941 0.004041873 0.003760769 -0.002082030 0.000638210 0.005964434 -0.005042122 0.001717963 -0.003641562 0.005169626 0.003949932 0.000716654 -0.002338755 0.001096631 0.005383648 0.002628004 -0.005774610 -0.003253121 -0.005792652 0.002812461 -0.000857318 0.004365454 0.005532017 0.001407493 -0.002009506 -0.004485064 0.003276959 -0.004857628 -0.004468330 0.001952966 -0.002238127 0.006369395 0.000279196 0.044119507 0.009172361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1128.47392292870 -1128.47396689518 -0.000043966482 -1128.47396631563 0.000000579552 -1128.47411709915 -0.000150783520 -1128.47411963474 -0.000002535593 -1128.47411112820 0.000008506545 -1128.47412395796 -0.000012829767 -1128.47412422365 -0.000000265688 -1128.47412422414 -0.000000000485 -1128.47412422465 -0.000000000514 -1128.47412422469 -0.000000000037 -1128.47412422479 -0.000000000097 -1128.47412422 12 1.122787158189e+03 -7.205980781290e+03 2.664904308833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 402653184 MDV= 402455563 LenX= 402455563 LenY= 402359022 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 -18.761032 -18.752543 -14.057442 -14.041297 -13.983735 -10.042023 -10.021755 -9.986384 -9.935288 -9.933151 -9.927794 -9.920535 -9.917800 -9.917510 -9.917177 -9.917084 -9.916766 -9.915288 -9.914792 -9.912958 -9.912620 -9.912297 -9.911403 -9.909403 -9.878214 -9.877033 -0.992454 -0.964621 -0.903884 -0.850830 -0.830847 -0.791285 -0.782378 -0.726543 -0.700312 -0.687404 -0.683847 -0.682080 -0.679502 -0.651837 -0.638601 -0.593241 -0.586722 -0.560970 -0.556720 -0.555294 -0.550144 -0.534441 -0.524280 -0.504360 -0.483586 -0.480898 -0.463683 -0.445534 -0.438750 -0.428905 -0.427683 -0.416652 -0.410031 -0.406013 -0.401021 -0.395086 -0.391177 -0.385148 -0.381683 -0.381659 -0.378217 -0.374781 -0.368331 -0.365762 -0.355086 -0.343685 -0.335538 -0.332209 -0.329286 -0.327421 -0.322232 -0.315402 -0.314005 -0.308824 -0.306867 -0.305391 -0.303980 -0.289098 -0.285147 -0.248573 -0.247390 -0.240044 -0.238221 -0.231469 -0.229589 -0.224085 -0.217821 -0.157708 -0.067614 -0.054751 -0.052438 -0.040012 -0.039856 0.005564 0.052661 0.069868 0.073519 0.080384 0.086959 0.088430 0.089927 0.095172 0.101211 0.105903 0.114549 0.119415 0.123433 0.124770 0.125999 0.127485 0.131871 0.135706 0.139351 0.142868 0.145177 0.145953 0.154775 0.156721 0.163614 0.167290 0.171647 0.174154 0.177940 0.182696 0.183814 0.190198 0.192478 0.197637 0.200268 0.201631 0.208210 0.212395 0.218035 0.220915 0.226663 0.230614 0.235980 0.240925 0.245756 0.250360 0.256103 0.260921 0.266396 0.270926 0.274970 0.277959 0.280013 0.282291 0.289086 0.294966 0.299675 0.307848 0.311254 0.316128 0.324247 0.329490 0.333333 0.339035 0.343481 0.345832 0.348676 0.353263 0.356590 0.359494 0.361718 0.362657 0.371427 0.378636 0.380783 0.386772 0.394907 0.396537 0.399444 0.402496 0.405192 0.412207 0.421150 0.422238 0.428836 0.435538 0.438731 0.439960 0.450690 0.456549 0.462156 0.469630 0.473133 0.479246 0.483140 0.489386 0.493693 0.499963 0.517819 0.522792 0.528638 0.536777 0.547797 0.555459 0.576802 0.588973 0.600965 0.606589 0.611952 0.613985 0.627436 0.630696 0.639299 0.647713 0.663494 0.666486 0.687562 0.702419 0.708212 0.713894 0.748663 0.752100 0.768498 0.777403 0.791539 0.810750 0.816720 0.831567 0.843914 0.863252 0.872183 0.884604 0.896213 0.897780 0.902905 0.906554 0.910660 0.915194 0.919868 0.929244 0.952410 0.954946 0.959029 0.974594 0.982040 0.986464 0.998993 1.007035 1.011780 1.034897 1.042126 1.055374 1.065576 1.071669 1.078187 1.098959 1.101488 1.106056 1.112594 1.120522 1.127180 1.131999 1.145655 1.167019 1.185897 1.201039 1.215639 1.220639 1.251620 1.263578 1.291859 1.314616 1.338965 1.367351 1.371821 1.387332 1.448513 1.477253 1.504601 1.518887 1.530398 1.554235 1.674474 1.763023 22.277366 22.382206 22.393009 22.487551 22.502375 22.539585 22.545519 22.552164 22.554985 22.562452 22.578845 22.628599 22.641060 22.649733 22.654047 22.661888 22.674279 22.686891 22.743218 22.771427 22.776938 31.483011 31.539249 31.546745 41.538757 41.571542 29.116729 29.117583 22.043692 22.044094 22.049606 15.958395 15.954981 15.956494 15.957503 15.954575 15.954112 15.957975 15.955445 15.955272 15.954796 15.955184 15.954794 15.959300 15.959177 15.955380 15.954659 15.956203 15.955702 15.954208 15.957109 15.957084 2.201664 2.624040 2.295023 1.934308 1.763357 1.556249 1.499723 1.661323 1.524347 1.602799 1.626189 1.393671 1.626585 1.576893 1.695776 1.582961 1.717988 1.440506 1.454412 1.394366 1.498827 1.523212 1.572122 1.335130 1.169474 1.117698 1.442410 1.371199 1.215736 1.363137 1.230797 1.299659 1.251954 1.394301 1.593243 1.276256 1.201705 1.231563 1.416896 1.579841 1.275659 1.556341 1.759848 1.676880 1.582655 1.254153 1.103626 1.283489 1.156109 1.109844 1.383182 1.366815 1.220509 1.225405 1.399550 1.395680 1.167115 1.297186 1.208112 1.998594 1.634493 1.606387 1.440791 1.401256 1.747977 1.620279 2.112387 1.701866 2.029705 1.465933 1.363310 1.452629 1.683400 2.331077 1.517837 1.582679 1.445772 1.253101 1.533752 1.158488 1.135996 1.262194 1.303491 1.200697 1.390963 1.461210 1.277253 1.418079 1.457607 1.328968 1.241299 1.247384 1.331077 1.343054 1.438595 1.394148 1.311151 1.168443 1.655312 1.333243 1.586570 1.450391 1.084675 1.131447 1.576171 1.254674 1.138188 1.259459 1.526958 1.247593 1.304011 1.395015 1.255595 1.405564 1.458576 1.479159 1.466764 1.415967 1.402640 1.600219 1.381459 1.558308 1.597566 1.399739 1.424884 1.367108 1.941657 1.319354 1.470697 1.546110 1.470464 1.524232 1.469720 1.476184 1.698506 1.539828 1.761127 2.016414 1.904683 1.722131 1.974699 1.605326 1.548156 1.707338 1.837869 1.701743 1.954659 1.971263 1.736381 2.331672 1.844438 1.700531 2.116655 1.930845 2.090824 2.105099 2.069401 1.982825 2.000686 2.053897 1.759761 2.104257 2.083440 2.150336 2.268008 2.134476 2.372777 2.353530 2.340817 2.076873 2.091900 2.147899 2.975575 2.091430 1.989682 2.084059 2.120715 1.940382 2.089740 2.091720 2.774910 2.459282 2.067514 2.572119 2.136026 2.282848 2.199004 2.404721 2.087839 1.932077 2.249514 2.606713 2.543386 2.731534 2.306364 2.539171 2.537386 2.513202 2.513634 2.505113 2.547365 2.667704 2.662566 2.567003 2.637854 2.832743 2.833209 2.832374 2.938246 2.904839 2.884959 2.812524 2.819177 2.854574 2.817152 2.877929 2.914959 2.932027 2.926199 2.913594 2.926354 2.944693 2.944201 2.807804 2.980442 2.918453 2.684590 2.750532 2.694582 2.637659 2.746735 2.664644 2.802148 2.634161 2.641476 2.619110 2.582343 2.731114 2.587590 2.694231 2.708006 2.764214 2.742113 2.892897 2.802487 2.946004 2.951339 2.746859 2.880315 2.838748 3.436145 3.378822 2.982528 3.867950 3.751808 3.635835 5.114782 5.234776 57.407956 57.406083 57.396491 57.403905 57.401405 57.408889 57.407325 57.409005 57.406730 57.410740 57.403738 57.383071 57.394610 57.384335 57.385710 57.399411 57.396832 57.399287 57.401806 57.380695 57.382809 80.071745 80.074835 80.072475 105.844876 105.840844 1.122787158189D+03 PT12941.400S Thu May 4 21:30:37 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13245 0.85919 0.97066 0.85530 1.29615 1.04322 1.06363 0.41343 0.36365 0.19510 1.13244 0.85925 0.97122 0.83199 1.22194 1.06929 1.11940 0.37145 0.37496 0.27044 1.15911 0.83098 0.82795 0.66599 1.00339 1.13840 0.99423 0.09527 0.40473 0.02889 1.15907 0.83114 0.80985 0.75738 0.97380 1.19807 0.96513 0.18164 0.45838 0.13614 1.15940 0.83082 0.83651 0.74644 0.90134 0.95029 1.17306 0.03640 0.08082 0.32447 1.17428 0.81356 0.71999 0.71359 0.90535 0.90823 0.78485 0.04337 0.08149 -0.02724 1.17444 0.81385 0.78520 0.27857 0.88090 0.75911 0.88256 0.10432 0.15739 0.07193 1.17423 0.81416 0.73361 0.65983 0.76394 0.92727 0.98284 0.05062 0.13465 0.18313 1.17435 0.81380 0.75268 0.39164 0.83356 0.85470 0.91933 0.01507 -0.04473 -0.19219 1.17435 0.81381 0.75486 0.37182 0.87497 0.87793 0.85195 -0.10107 -0.16919 0.01121 1.17436 0.81433 0.79087 0.08658 0.86770 0.80163 0.88001 0.15185 0.14596 0.13545 1.17425 0.81414 0.73373 0.61436 0.82491 0.90007 0.94494 0.01758 0.11184 0.20456 1.17433 0.81400 0.75015 0.53961 0.85183 0.85982 0.92919 0.15023 0.12202 0.24180 1.17433 0.81396 0.75209 0.55762 0.88416 0.92069 0.83821 0.23242 0.03163 0.20535 1.17433 0.81397 0.75325 0.54749 0.84345 0.88011 0.91416 0.11311 0.18993 0.13882 1.17432 0.81398 0.75046 0.54101 0.86794 0.93129 0.84401 0.15057 0.11584 0.23249 1.17426 0.81421 0.73435 0.59818 0.89604 0.88144 0.88772 0.06751 0.11904 0.14600 1.17427 0.81421 0.73436 0.59322 0.89895 0.83290 0.92957 0.14256 0.04393 0.16248 1.17437 0.81409 0.75515 0.51380 0.84324 0.86855 0.91501 0.12899 0.17741 0.04494 1.17438 0.81407 0.75537 0.51892 0.86572 0.92804 0.83214 0.09770 0.07690 0.18280 1.17438 0.81409 0.75600 0.51531 0.84267 0.85681 0.92690 0.12920 0.06664 0.15167 1.17437 0.81409 0.75579 0.51440 0.87615 0.91577 0.83459 0.18243 -0.00509 0.17358 1.17420 0.81431 0.72527 0.68154 0.88595 0.91989 0.92504 0.15090 0.23599 0.23477 1.17420 0.81431 0.72557 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0.18589 0.11435 1.17437 0.81400 0.75115 0.55587 0.90464 0.93839 0.77500 0.12987 0.10701 0.23271 1.17436 0.81425 0.73404 0.61991 0.88954 0.90686 0.82516 0.10026 0.14851 0.11764 1.17436 0.81426 0.73455 0.61444 0.89931 0.86707 0.85462 0.16297 0.14657 0.06210 1.17441 0.81413 0.75464 0.53016 0.82641 0.90305 0.87516 0.13002 0.16809 0.04982 1.17441 0.81412 0.75486 0.53452 0.90499 0.93086 0.76957 0.03846 0.09372 0.22177 1.17441 0.81413 0.75511 0.53426 0.82980 0.88348 0.89243 0.16462 0.01299 0.17551 1.17441 0.81412 0.75465 0.53498 0.92013 0.91403 0.77198 0.15523 -0.03396 0.23269 1.17426 0.81434 0.72715 0.67605 0.89214 0.89583 0.91621 0.17179 0.19102 0.21398 1.17426 0.81435 0.72707 0.67950 0.91562 0.92535 0.86401 0.21526 0.22878 0.12788 1.17443 0.81415 0.75568 0.54179 0.83543 0.89134 0.87411 0.19385 0.08874 0.07351 1.17443 0.81415 0.75604 0.54144 0.89657 0.93702 0.76720 0.02184 0.11912 0.21448 0.48637 0.17908 0.50993 0.25221 0.50882 0.23493 0.51246 0.27108 0.51645 0.25520 0.51427 0.22750 0.51568 0.23801 0.51297 0.22449 0.51477 0.22871 0.51280 0.29553 0.51719 0.26127 0.51316 0.29826 0.51797 0.27686 0.51583 0.25588 0.51555 0.25467 0.51567 0.25559 0.51580 0.25401 0.51236 0.28104 0.50907 0.26418 0.50936 0.28222 0.51183 0.26753 0.50949 0.28594 0.50912 0.26385 0.51563 0.25385 0.51547 0.25152 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 O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.207296 -0.236514 -0.182916 -0.453798 -0.102057 -0.046232 0.107039 -0.369274 0.411048 0.442145 0.171098 -0.367457 -0.412583 -0.383723 -0.335889 -0.383024 -0.330521 -0.330244 -0.225890 -0.237269 -0.236757 -0.238256 -0.672778 -0.672081 -0.243039 -0.242280 0.334550 0.237857 0.256249 0.216459 0.228341 0.258228 0.246310 0.262539 0.256516 0.191665 0.221539 0.188581 0.205169 0.228288 0.229779 0.228742 0.230193 0.206605 0.226749 0.208419 0.220644 0.204570 0.227028 0.230521 0.233006 0.00000 -7.37096705e-01 6.62779689e-01 -1.86508119e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8735 1.6846 -0.4741 2.5637 -134.7329 -143.1162 -164.0305 5.6801 4.6005 -3.4830 12.5603 4.1769 -16.7373 5.6801 4.6005 -3.4830 -59.1010 14.5093 32.3676 -65.1717 0.0245 7.0795 -58.9053 -2.4166 1.1412 13.3616 -10178.2241 -2967.7639 -1732.1145 230.2854 -118.2766 151.4075 106.6589 -51.9217 110.2394 -2150.9162 -1946.8098 -875.1878 -16.1503 17.0207 104.9588 0 -1128.4741242 4.528E-9 3.834E-5 9.3382858,3.1054564,-12.4437423,4.2230143,3.420363,-2.589497 C01 [X(C21H25N3O2)] -0.7370967 0.6627797 -0.1865081 @ 0.000009688 -0.000010121 0.000015577 -0.000049395 0.000000930 0.000070528 -0.000040420 -0.000033214 0.000060671 -0.000030061 -0.000073944 -0.000106845 0.000011456 -0.000078084 0.000031144 -0.000123075 0.000161245 0.000113037 0.000108912 -0.000040224 0.000041812 -0.000032971 0.000016108 -0.000031845 0.000011035 0.000066547 0.000027081 -0.000018043 -0.000118779 -0.000058805 0.000097156 0.000040060 -0.000120826 -0.000070927 0.000002953 -0.000012671 -0.000015259 -0.000037914 0.000001735 -0.000001643 0.000020475 0.000020665 0.000068968 0.000022129 -0.000092877 0.000040456 0.000004404 0.000026995 0.000013532 0.000013865 -0.000073474 0.000032665 0.000038054 0.000024349 0.000053405 0.000012621 -0.000055824 0.000031032 0.000009028 0.000007960 -0.000027802 -0.000063167 0.000015749 -0.000001044 0.000004151 -0.000004641 0.000007862 -0.000006875 0.000011187 -0.000038418 0.000022616 -0.000017180 -0.000036865 0.000038342 0.000050483 -0.000010436 0.000010407 -0.000003656 -0.000009584 -0.000014129 -0.000001564 0.000034971 -0.000015691 0.000008408 0.000006748 -0.000015991 0.000012471 0.000004072 0.000013748 0.000008374 0.000013062 0.000029309 0.000027328 -0.000002856 -0.000002520 -0.000020500 0.000002229 0.000012799 -0.000006969 -0.000017616 -0.000000037 0.000024943 -0.000012202 -0.000003115 -0.000012003 0.000006547 0.000002692 0.000018875 -0.000025777 0.000003317 -0.000006535 -0.000008584 0.000006570 -0.000013507 0.000020361 -0.000022832 -0.000008202 -0.000003128 -0.000005284 -0.000007074 0.000003711 0.000004786 0.000000406 -0.000003332 0.000017107 0.000001400 -0.000007629 0.000003956 -0.000000746 0.000001474 0.000010715 0.000023495 -0.000007186 -0.000010738 0.000009703 0.000009528 -0.000008667 -0.000013919 -0.000016445 -0.000004555 -0.000003648 0.000021004 -0.000002237 0.000008370 0.000008456 -0.000021038 0.000002530 0.000001529 -0.000007378 0.000003353 -0.000009162 0.000007603 0.000004682 326.2435999999998 AuxInfo=1/0/N:23,24,17,18,25,26,19,21,20,22,13,15,14,16,12,8,9,10,7,11,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:51O1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s3s6;s3;s6;s6;s2s3s4;s5s8;s9;s10;s9;s10;s5;s5;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s8;s8;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000036796 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2435999999998 0 1 AuxInfo=1/0/N:23,24,17,18,25,26,19,21,20,22,13,15,14,16,12,8,9,10,7,11,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:51O1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s3s6;s3;s6;s6;s2s3s4;s5s8;s9;s10;s9;s10;s5;s5;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s8;s8;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27079.inp" -scrdir="/scratch/" chk=000036796-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 000036796 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 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 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 (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| 0.000267 0.000080 0.086570 0.024130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.778202e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2289.8151768060 310 724 310 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C21H25N3O2 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 0 326.2435999999998 AuxInfo=1/0/N:23,24,17,18,25,26,19,21,20,22,13,15,14,16,12,8,9,10,7,11,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:51O1O1NNNCC3CC3C3C3CC3C3C3C3CCC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s1s3s6;s3;s6;s6;s2s3s4;s5s8;s9;s10;s9;s10;s5;s5;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s8;s8;s12;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2922623 0.1152563 0.1010782 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= 21321 NPrTT= 108501 LenC2= 17779 LenP2D= 54345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.62D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 295 295 295 296 296 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1127.93404887860 -1128.06720457638 -0.133155697778 -1128.19370786078 -0.126503284405 -1127.44230636530 0.751401495486 -1128.43213926040 -0.989832895108 -1128.47076963216 -0.038630371757 -1128.47392478861 -0.003155156452 -1128.47418365840 -0.000258869789 -1128.47424461681 -0.000060958405 -1128.47407889310 0.000165723707 -1128.47408258880 -0.000003695695 -1128.47407890088 0.000003687911 -1128.47408741572 -0.000008514840 -1128.47408776798 -0.000000352255 -1128.47408777139 -0.000000003410 -1128.47408777178 -0.000000000387 -1128.47408777188 -0.000000000106 -1128.47408777181 0.000000000072 -1128.47408777 18 1.122787149617e+03 -7.205980816458e+03 2.664904402263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 402653184 MDV= 402455047 LenX= 402455047 LenY= 402358506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652360 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= 710000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 3.86D+02 6.28D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.52D+02 2.41D+00. 153 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 5.65D-01 7.58D-02. 153 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 3.46D-04 9.72D-04. 99 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 7.34D-08 1.72D-05. 10 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 6.90D-12 2.52D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 3.28D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 724 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.259 8.353 251.740 -14.073 14.134 208.789 451.406 21.596 439.799 -31.245 54.809 426.642 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10808.700S Thu May 4 22:15:56 2017 -18.76103 -18.75254 -14.05741 -14.04131 -13.98373 -10.04201 -10.02174 -9.98638 -9.93528 -9.93317 -9.92779 -9.92053 -9.91780 -9.91751 -9.91719 -9.91709 -9.91678 -9.91529 -9.91479 -9.91296 -9.91262 -9.91230 -9.91140 -9.90940 -9.87821 -9.87704 -0.99245 -0.96462 -0.90388 -0.85083 -0.83085 -0.79129 -0.78238 -0.72654 -0.70031 -0.68740 -0.68384 -0.68208 -0.67950 -0.65184 -0.63860 -0.59324 -0.58672 -0.56097 -0.55672 -0.55529 -0.55014 -0.53444 -0.52428 -0.50436 -0.48359 -0.48091 -0.46368 -0.44553 -0.43875 -0.42891 -0.42768 -0.41665 -0.41003 -0.40601 -0.40102 -0.39508 -0.39118 -0.38515 -0.38168 -0.38166 -0.37821 -0.37478 -0.36833 -0.36576 -0.35508 -0.34368 -0.33554 -0.33221 -0.32929 -0.32742 -0.32223 -0.31540 -0.31401 -0.30883 -0.30687 -0.30539 -0.30398 -0.28910 -0.28515 -0.24857 -0.24739 -0.24004 -0.23822 -0.23146 -0.22959 -0.22408 -0.21782 -0.15771 -0.06761 -0.05476 -0.05243 -0.04001 -0.03985 0.00557 0.05267 0.06988 0.07353 0.08039 0.08697 0.08844 0.08993 0.09517 0.10121 0.10591 0.11455 0.11941 0.12342 0.12478 0.12599 0.12749 0.13188 0.13571 0.13936 0.14287 0.14518 0.14595 0.15478 0.15673 0.16362 0.16729 0.17164 0.17416 0.17795 0.18270 0.18381 0.19020 0.19247 0.19761 0.20027 0.20163 0.20823 0.21239 0.21803 0.22091 0.22667 0.23062 0.23598 0.24092 0.24574 0.25040 0.25608 0.26094 0.26641 0.27087 0.27497 0.27796 0.28001 0.28228 0.28909 0.29496 0.29970 0.30786 0.31126 0.31614 0.32425 0.32947 0.33332 0.33904 0.34349 0.34582 0.34869 0.35327 0.35657 0.35948 0.36174 0.36267 0.37141 0.37863 0.38083 0.38677 0.39488 0.39650 0.39941 0.40249 0.40520 0.41221 0.42114 0.42221 0.42885 0.43554 0.43875 0.43993 0.45067 0.45657 0.46217 0.46963 0.47313 0.47925 0.48315 0.48939 0.49368 0.49997 0.51783 0.52277 0.52861 0.53673 0.54780 0.55547 0.57682 0.58901 0.60098 0.60660 0.61197 0.61407 0.62743 0.63073 0.63928 0.64772 0.66353 0.66645 0.68757 0.70240 0.70822 0.71390 0.74868 0.75208 0.76852 0.77741 0.79155 0.81079 0.81675 0.83162 0.84392 0.86326 0.87220 0.88462 0.89621 0.89777 0.90291 0.90655 0.91066 0.91519 0.91987 0.92924 0.95240 0.95491 0.95904 0.97460 0.98203 0.98647 0.99898 1.00704 1.01179 1.03489 1.04213 1.05535 1.06558 1.07168 1.07818 1.09896 1.10149 1.10607 1.11260 1.12052 1.12719 1.13200 1.14566 1.16702 1.18590 1.20104 1.21566 1.22064 1.25161 1.26357 1.29185 1.31462 1.33897 1.36735 1.37182 1.38735 1.44854 1.47726 1.50461 1.51891 1.53040 1.55427 1.67449 1.76305 22.27736 22.38220 22.39302 22.48756 22.50238 22.53959 22.54551 22.55216 22.55498 22.56245 22.57884 22.62860 22.64106 22.64973 22.65405 22.66189 22.67427 22.68689 22.74322 22.77142 22.77694 31.48303 31.53925 31.54675 41.53876 41.57155 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 O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.207376 -0.236604 -0.183094 -0.453928 -0.102121 -0.046332 0.107292 -0.369158 0.411398 0.441836 0.171327 -0.367503 -0.412668 -0.383666 -0.336010 -0.382861 -0.330441 -0.330203 -0.225981 -0.237270 -0.236647 -0.238147 -0.672708 -0.672190 -0.243095 -0.242254 0.334574 0.237818 0.256207 0.216444 0.228360 0.258221 0.246214 0.262583 0.256521 0.191655 0.221514 0.188602 0.205154 0.228291 0.229768 0.228710 0.230147 0.206573 0.226742 0.208401 0.220671 0.204591 0.227073 0.230553 0.233017 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 O O N N N C C C C C C C C C C C C C C C C C C C C C -0.207376 -0.236604 -0.183094 -0.119353 -0.102121 -0.046332 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