Gaussian 09 GINC-KIMIK2065 CBGUSER 000266264 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 436.29459999999966 0 1 AuxInfo=1/0/N:31,32,21,22,27,28,25,26,23,24,33,34,29,30,19,20,11,12,17,18,13,14,15,16,9,10,5,6,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,29.2,30.2/rA:52OOOONNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6;;s11;s1;s2;s5s7s11;s6s8s12;s3s13;s4s14;;;s11;s12;s13s19;s14s20;s17;s18;s19s25;s20s26;s1s3;s2s4;s21;s22s31;s9s19;s10s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s32;s5;s6;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16251.inp" -scrdir="/scratch/" chk=000266264.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266264 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R55 R56 R57 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 11 12 12 13 13 14 14 17 18 19 19 19 20 20 20 21 21 22 22 23 24 25 25 26 26 27 28 29 29 30 30 31 31 32 33 34 13 29 14 30 17 29 18 30 9 15 49 10 16 50 8 15 16 33 34 12 15 21 16 22 17 23 18 24 25 26 23 27 33 24 28 34 31 35 32 36 37 38 27 39 28 40 41 42 43 44 45 46 32 47 48 51 52 1.3896 1.4642 1.3896 1.4642 1.3887 1.4668 1.3887 1.4668 1.3603 1.4155 1.0259 1.3603 1.4155 1.0259 1.307 1.3602 1.3602 1.3092 1.3092 1.4177 1.457 1.4263 1.457 1.4263 1.4274 1.3743 1.4274 1.3743 1.3767 1.3767 1.423 1.4011 1.4755 1.423 1.4011 1.4755 1.3747 1.0907 1.3747 1.0907 1.0934 1.0934 1.4125 1.0856 1.4125 1.0856 1.0891 1.0891 1.0978 1.0978 1.0978 1.0978 1.4217 1.0905 1.0905 1.0988 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 17 18 9 9 15 10 10 16 8 7 5 6 12 12 15 11 11 16 1 1 17 2 2 18 5 5 7 6 6 8 3 3 13 4 4 14 23 23 27 24 24 28 11 11 31 12 12 32 13 13 19 14 14 20 17 17 27 18 18 28 19 19 25 20 20 26 1 1 1 3 3 43 2 2 2 4 4 45 21 21 32 22 22 31 9 9 19 10 10 20 1 2 3 4 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 29 30 29 30 15 49 49 16 50 50 15 16 33 34 15 21 21 16 22 22 17 23 23 18 24 24 7 11 11 8 12 12 13 25 25 14 26 26 27 33 33 28 34 34 31 35 35 32 36 36 19 37 37 20 38 38 27 39 39 28 40 40 25 41 41 26 42 42 3 43 44 43 44 44 4 45 46 45 46 46 32 47 47 31 48 48 19 51 51 20 52 52 106.0855 106.0855 105.9321 105.9322 119.7265 122.7132 117.56 119.7265 122.7132 117.5602 121.9151 121.9151 118.7808 118.7807 117.1015 119.1099 123.7885 117.1015 119.11 123.7886 109.8146 127.8297 122.3557 109.8146 127.8297 122.3557 120.5585 118.4581 120.9834 120.5585 118.4581 120.9834 110.0091 128.0478 121.943 110.0091 128.0479 121.943 121.283 120.5205 118.1965 121.2831 120.5204 118.1965 120.6738 119.3275 119.9987 120.6738 119.3274 119.9988 116.1123 122.5924 121.2953 116.1123 122.5924 121.2953 116.1763 122.2485 121.5752 116.1763 122.2484 121.5753 122.1297 120.013 117.8573 122.1296 120.0131 117.8573 108.1586 107.9227 107.9232 107.8286 107.8285 116.9031 108.1586 107.9231 107.9228 107.8285 107.8287 116.9031 120.2163 120.8309 118.9528 120.2162 120.8309 118.9529 118.7415 125.9977 115.2609 118.7414 125.9977 115.2609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 13 13 13 30 30 14 14 14 29 29 17 17 17 30 30 18 18 18 15 49 9 9 49 49 16 50 10 10 50 50 15 8 8 7 7 5 5 6 6 15 15 21 21 12 12 21 21 12 12 15 15 11 11 22 22 11 11 16 16 1 1 23 23 1 1 17 17 2 2 24 24 2 2 18 18 3 3 13 13 4 4 14 14 27 27 33 33 23 23 33 33 23 23 27 27 28 28 34 34 24 24 34 34 24 24 28 28 11 11 35 35 12 12 36 36 17 17 39 39 18 18 40 40 21 21 47 47 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 31 31 31 31 13 13 29 29 29 14 14 30 30 30 17 17 29 29 29 18 18 30 30 30 9 9 15 15 15 15 10 10 16 16 16 16 8 15 15 16 16 33 33 34 34 12 12 12 12 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 23 23 23 23 27 27 27 27 33 33 33 33 24 24 24 24 28 28 28 28 34 34 34 34 31 31 31 31 32 32 32 32 27 27 27 27 28 28 28 28 32 32 32 32 17 23 3 43 44 18 24 4 45 46 13 25 1 43 44 14 26 2 45 46 33 33 7 11 7 11 34 34 8 12 8 12 16 5 11 6 12 19 51 20 52 16 22 16 22 5 7 5 7 31 35 31 35 6 8 6 8 32 36 32 36 3 25 3 25 19 37 19 37 4 26 4 26 20 38 20 38 27 39 27 39 28 40 28 40 13 37 13 37 25 41 25 41 9 51 9 51 14 38 14 38 26 42 26 42 10 52 10 52 32 47 32 47 31 48 31 48 19 41 19 41 20 42 20 42 22 48 22 48 0.004 -179.996 -0.0057 -116.4118 116.4006 -0.002 179.9989 0.003 -116.4033 116.4092 -0.0029 179.997 0.0053 116.4724 -116.4624 0.0017 -179.9992 -0.0029 116.4647 -116.4701 -179.875 -0.0665 0.1211 -179.8644 -179.6972 0.3173 -179.902 -0.0404 0.1271 -179.8639 -179.7415 0.2675 -0.0197 -179.9715 0.0136 -179.9776 0.0131 -179.9613 0.0368 -179.9713 0.0275 -0.0047 179.9932 179.991 -0.0111 179.9843 -0.0011 -0.0112 -179.9966 0.0059 -179.9873 -179.9987 0.0081 179.9902 -0.0007 -0.0076 -179.9985 0.0083 -179.9855 -179.9939 0.0122 -0.0007 179.9994 179.9992 -0.0007 -179.9985 0.0008 0.0016 -179.9991 0.0002 -179.999 179.9993 0.0002 179.9987 -0.0025 -0.0003 179.9985 -179.9999 -0.0003 0.0 179.9996 -179.9988 0.0015 0.0002 -179.9995 -0.0019 179.9988 -179.9987 0.0019 0.0013 179.9998 179.9983 -0.0033 -0.1094 179.8922 179.8936 -0.1047 0.0 -179.9988 -179.9967 0.0045 0.0004 179.9992 179.9972 -0.004 -0.0971 179.904 179.9061 -0.0929 0.0024 -179.997 179.9956 -0.0039 0.0 -179.9997 179.9938 -0.0059 -0.0003 -179.9988 -180.0 0.0016 -0.0005 -179.9993 179.9992 0.0004 -0.0054 179.9943 179.994 -0.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 312 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= 28920 NPrTT= 151194 LenC2= 18605 LenP2D= 55393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 4.50D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 Using GEDIIS/GDIIS optimizer. local minimum Step number 73 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00089 0.00157 0.00660 0.00870 0.00983 0.01086 0.01162 0.01499 0.01589 0.01645 0.01674 0.01678 0.01729 0.01789 0.01807 0.01821 0.01884 0.01915 0.01937 0.01942 0.01965 0.01990 0.02001 0.02009 0.02021 0.02034 0.02038 0.02074 0.02098 0.02103 0.02134 0.02152 0.02164 0.02182 0.02198 0.02221 0.02250 0.02306 0.02391 0.02741 0.02986 0.03358 0.03980 0.04503 0.07227 0.07394 0.09097 0.09863 0.10632 0.11217 0.11531 0.11771 0.11783 0.13349 0.14949 0.15257 0.15512 0.15867 0.15971 0.15995 0.15998 0.16000 0.16001 0.16009 0.16016 0.16064 0.16454 0.20620 0.21017 0.21299 0.21855 0.21906 0.21996 0.22188 0.22441 0.22822 0.23188 0.23497 0.23551 0.23756 0.24382 0.24592 0.24723 0.24766 0.24910 0.24927 0.24994 0.25022 0.25094 0.25539 0.27334 0.27724 0.30689 0.31501 0.33436 0.33655 0.33773 0.33807 0.33839 0.33906 0.33917 0.33930 0.34141 0.34402 0.34425 0.34481 0.34755 0.34761 0.34793 0.34900 0.34923 0.35119 0.35324 0.35349 0.35502 0.37202 0.37873 0.38223 0.38272 0.39493 0.40258 0.40394 0.40502 0.40882 0.41560 0.42132 0.42307 0.42457 0.43017 0.43517 0.43792 0.44566 0.44588 0.44891 0.44953 0.46782 0.47124 0.47482 0.48133 0.48217 0.48337 0.49403 0.49823 0.50460 0.52332 0.52894 0.54475 0.56140 0.64713 RFO step: Lambda=-6.88795103D-08. 1 2 3 0.00197639 0.00000335 0.00000000 0.00000161 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 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 2.68174 2.80270 2.68210 2.80255 2.67384 2.81639 2.67419 2.81626 2.59871 2.64996 1.94515 2.59878 2.65025 1.94520 2.62087 2.56511 2.56498 2.49441 2.49443 2.72234 2.75101 2.70030 2.75081 2.70033 2.67736 2.62459 2.67747 2.62457 2.63862 2.63860 2.71154 2.68982 2.76683 2.71154 2.68983 2.76686 2.64578 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2.07301 2.15401 1.92997 2.22816 2.12481 1.92974 2.22838 2.12478 2.10032 2.10437 2.07849 2.10030 2.10443 2.07845 2.11085 2.10509 2.06710 2.11079 2.10470 2.06753 2.03875 2.14910 2.09533 2.03874 2.14909 2.09535 2.03694 2.11956 2.12668 2.03693 2.11961 2.12665 2.12725 2.08071 2.07523 2.12729 2.08067 2.07523 1.87797 1.90468 1.90648 1.90016 1.89861 1.97358 1.87758 1.90470 1.90652 1.90028 1.89853 1.97384 2.09521 2.09587 2.09211 2.09513 2.09596 2.09209 2.11090 2.13533 2.03695 2.11093 2.13532 2.03693 0.11771 -3.04873 -0.18469 -2.24386 1.87361 0.12513 -3.04303 -0.19641 -2.25551 1.86160 -0.11279 3.05273 0.18264 2.24474 -1.88074 -0.11994 3.04724 0.19425 2.25621 -1.86892 -3.04884 0.00610 0.17830 -2.98254 -2.87798 0.24437 -3.04547 0.00621 0.18436 -2.97686 -2.86872 0.25324 -0.08054 -3.12178 0.04002 -3.12303 0.03918 -3.12403 0.01753 -3.12313 0.01818 -0.07841 3.07083 3.07154 -0.06241 -3.07977 0.04143 0.05294 -3.10904 0.03992 -3.08273 -3.09259 0.06794 -3.07853 0.04226 0.05495 -3.10745 0.04038 -3.08161 -3.09292 0.06828 -0.00270 3.11662 -3.12091 -0.00159 -3.11690 0.02749 -0.00300 3.14139 -0.00285 3.11493 -3.11944 -0.00165 -3.11520 0.02928 -0.00323 3.14126 3.12000 -0.02225 0.00475 -3.13751 3.11846 -0.02384 0.00503 -3.13727 0.00424 -3.14006 -3.13555 0.00334 -0.00107 -3.14039 3.13875 -0.00058 -0.01528 3.12635 3.12809 -0.01346 0.00454 -3.13985 -3.13526 0.00353 -0.00116 -3.14033 3.13867 -0.00051 -0.01518 3.12669 3.12819 -0.01314 0.00608 -3.13870 3.12914 -0.01565 0.00563 -3.13856 3.12802 -0.01616 -0.00343 3.13591 3.13883 -0.00502 -0.00363 3.13555 3.13868 -0.00533 -0.02935 3.11483 3.11543 -0.02358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.009892 0.001977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.902226e-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 R55 R56 R57 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 11 11 11 12 12 13 13 14 14 17 18 19 19 19 20 20 20 21 21 22 22 23 24 25 25 26 26 27 28 29 29 30 30 31 31 32 33 34 13 29 14 30 17 29 18 30 9 15 49 10 16 50 8 15 16 33 34 12 15 21 16 22 17 23 18 24 25 26 23 27 33 24 28 34 31 35 32 36 37 38 27 39 28 40 41 42 43 44 45 46 32 47 48 51 52 1.4191 1.4831 1.4193 1.483 1.4149 1.4904 1.4151 1.4903 1.3752 1.4023 1.0293 1.3752 1.4025 1.0294 1.3869 1.3574 1.3573 1.32 1.32 1.4406 1.4558 1.4289 1.4557 1.429 1.4168 1.3889 1.4169 1.3889 1.3963 1.3963 1.4349 1.4234 1.4641 1.4349 1.4234 1.4642 1.4001 1.0959 1.4001 1.0959 1.0926 1.0926 1.4194 1.0926 1.4194 1.0926 1.0963 1.0963 1.1012 1.1059 1.101 1.1061 1.4237 1.095 1.095 1.1109 1.1109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 13 14 17 18 9 9 15 10 10 16 8 7 5 6 12 12 15 11 11 16 1 1 17 2 2 18 5 5 7 6 6 8 3 3 13 4 4 14 23 23 27 24 24 28 11 11 31 12 12 32 13 13 19 14 14 20 17 17 27 18 18 28 19 19 25 20 20 26 1 1 1 3 3 43 2 2 2 4 4 45 21 21 32 22 22 31 9 9 19 10 10 20 1 2 3 4 5 5 5 6 6 6 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 29 30 29 30 15 49 49 16 50 50 15 16 33 34 15 21 21 16 22 22 17 23 23 18 24 24 7 11 11 8 12 12 13 25 25 14 26 26 27 33 33 28 34 34 31 35 35 32 36 36 19 37 37 20 38 38 27 39 39 28 40 40 25 41 41 26 42 42 3 43 44 43 44 44 4 45 46 45 46 46 32 47 47 31 48 48 19 51 51 20 52 52 105.4973 105.4372 105.1529 105.094 121.7259 119.8495 118.2476 121.6993 119.8539 118.2498 119.9273 119.9302 117.2933 117.2977 116.5243 118.9619 124.5119 116.5369 118.9733 124.4881 109.9972 127.4731 122.514 109.9821 127.4839 122.5157 117.8107 118.7626 123.4168 117.7995 118.775 123.4152 110.5761 127.664 121.7455 110.5618 127.6781 121.7433 120.3398 120.5723 119.0879 120.3379 120.5754 119.0866 120.9432 120.6141 118.434 120.9393 120.5888 118.4626 116.8113 123.1358 120.0528 116.8113 123.1355 120.053 116.7068 121.4431 121.85 116.7063 121.4461 121.8476 121.8817 119.2165 118.9017 121.8844 119.2137 118.9017 107.5936 109.1316 109.2304 108.8767 108.7836 113.0783 107.5691 109.1311 109.2332 108.8828 108.7802 113.0955 120.0456 120.0864 119.8678 120.0415 120.0913 119.8671 120.9472 122.3437 116.7092 120.9482 122.3434 116.7084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 13 13 13 30 30 14 14 14 29 29 17 17 17 30 30 18 18 18 15 49 9 9 49 49 16 50 10 10 50 50 15 8 8 7 7 5 5 6 6 15 15 21 21 12 12 21 21 12 12 15 15 11 11 22 22 11 11 16 16 1 1 23 23 1 1 17 17 2 2 24 24 2 2 18 18 3 3 13 13 4 4 14 14 27 27 33 33 23 23 33 33 23 23 27 27 28 28 34 34 24 24 34 34 24 24 28 28 11 11 35 35 12 12 36 36 17 17 39 39 18 18 40 40 21 21 47 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 31 31 31 13 13 29 29 29 14 14 30 30 30 17 17 29 29 29 18 18 30 30 30 9 9 15 15 15 15 10 10 16 16 16 16 8 15 15 16 16 33 33 34 34 12 12 12 12 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 23 23 23 23 27 27 27 27 33 33 33 33 24 24 24 24 28 28 28 28 34 34 34 34 31 31 31 31 32 32 32 32 27 27 27 27 28 28 28 28 32 32 32 17 23 3 43 44 18 24 4 45 46 13 25 1 43 44 14 26 2 45 46 33 33 7 11 7 11 34 34 8 12 8 12 16 5 11 6 12 19 51 20 52 16 22 16 22 5 7 5 7 31 35 31 35 6 8 6 8 32 36 32 36 3 25 3 25 19 37 19 37 4 26 4 26 20 38 20 38 27 39 27 39 28 40 28 40 13 37 13 37 25 41 25 41 9 51 9 51 14 38 14 38 26 42 26 42 10 52 10 52 32 47 32 47 31 48 31 48 19 41 19 41 20 42 20 42 22 48 22 6.7705 -174.6557 -10.6258 -128.6115 107.3028 7.2466 -174.2947 -11.3741 -129.3531 106.5382 -6.4927 174.8845 10.5102 128.6604 -107.707 -6.9455 174.538 11.249 129.3884 -106.9561 -174.7457 0.3328 10.1106 -170.9964 -165.044 13.849 -174.4377 0.3715 10.6367 -170.4929 -164.2527 14.6176 -4.6252 -178.9047 2.2579 -178.901 2.2852 -179.0015 0.9797 -178.9315 1.0593 -4.5124 175.9339 175.9558 -3.598 -176.4035 2.4234 3.0994 -178.0737 2.3025 -176.6063 -177.1892 3.902 -176.4052 2.3976 3.1211 -178.0761 2.3286 -176.5432 -177.187 3.9412 -0.1523 178.5657 -178.8101 -0.092 -178.5867 1.575 -0.176 179.9856 -0.1655 178.4539 -178.7151 -0.0957 -178.4672 1.6968 -0.185 179.979 178.7631 -1.279 0.2794 -179.7628 178.6574 -1.3822 0.2907 -179.7489 0.2461 -179.9103 -179.6459 0.1977 -0.0584 -179.9294 179.8352 -0.0359 -0.8918 179.126 179.2149 -0.7673 0.2597 -179.899 -179.633 0.2084 -0.0645 -179.9241 179.8297 -0.0298 -0.8739 179.1347 179.2321 -0.7592 0.3484 -179.8351 179.2805 -0.903 0.3223 -179.8247 179.2176 -0.9294 -0.2042 179.6673 179.8382 -0.2904 -0.2106 179.6494 179.8292 -0.3108 -1.6891 178.4576 178.494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 436.29459999999966 AuxInfo=1/0/N:31,32,21,22,27,28,25,26,23,24,33,34,29,30,19,20,11,12,17,18,13,14,15,16,9,10,5,6,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,29.2,30.2/rA:52OOOONNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6;;s11;s1;s2;s5s7s11;s6s8s12;s3s13;s4s14;;;s11;s12;s13s19;s14s20;s17;s18;s19s25;s20s26;s1s3;s2s4;s21;s22s31;s9s19;s10s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s32;s5;s6;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1156378 0.0467666 0.0333150 -14.06587 -14.03365 -14.03365 -14.01138 -14.01126 -10.01418 -10.01418 -9.97684 -9.97681 -9.96581 -9.96581 -9.96388 -9.96388 -9.94219 -9.94190 -9.93369 -9.93367 -9.93271 -9.93271 -9.93059 -9.93030 -9.91389 -9.91389 -9.90859 -9.90859 -9.90433 -9.90433 -9.89953 -9.89953 -1.04357 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-0.05855 -0.08753 0.05666 -0.06713 -0.05832 -0.01194 0.00778 -0.00803 0.02063 0.02119 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 34 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 0.0000 6.1784 -0.0163 6.1784 -160.5963 -131.2753 -201.0844 0.0001 0.0957 -0.2287 3.7224 33.0434 -36.7657 0.0001 0.0957 -0.2287 -0.0042 21.9454 5.6002 0.0045 79.5892 1.2028 -0.0070 -31.8848 0.9633 0.8391 -26798.9010 -8898.7783 -220.0896 -0.0668 5.5276 -0.0637 7.1416 0.6450 14.7061 -5438.7088 -4840.3687 -1967.2276 0.6311 -0.7476 -0.0326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436.29459999999966 AuxInfo=1/0/N:31,32,21,22,27,28,25,26,23,24,33,34,29,30,19,20,11,12,17,18,13,14,15,16,9,10,5,6,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,29.2,30.2/rA:52OOOONNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6;;s11;s1;s2;s5s7s11;s6s8s12;s3s13;s4s14;;;s11;s12;s13s19;s14s20;s17;s18;s19s25;s20s26;s1s3;s2s4;s21;s22s31;s9s19;s10s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s32;s5;s6;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1204690 0.0425526 0.0316002 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= 331 331 331 331 331 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 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 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 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= 28920 NPrTT= 151194 LenC2= 18216 LenP2D= 54500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 5.02D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 329 329 329 329 329 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1552.22080773855 -1552.25283609175 -0.032028353196 -1552.49656258898 -0.243726497229 -1552.52337756357 -0.026814974587 -1552.60447641065 -0.081098847081 -1552.61063200607 -0.006155595423 -1552.61198564739 -0.001353641319 -1552.61202989031 -0.000044242915 -1552.61206557775 -0.000035687444 -1552.61219201501 -0.000126437264 -1552.61220901050 -0.000016995483 -1552.61220506299 0.000003947510 -1552.61220959669 -0.000004533698 -1552.61220972264 -0.000000125952 -1552.61220972475 -0.000000002110 -1552.61220972518 -0.000000000435 -1552.61220972517 0.000000000011 -1552.61220972522 -0.000000000044 -1552.61220973 18 1.546705604923e+03 -9.548835507239e+03 3.486463802796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 447294 IEndB= 447294 NGot= 402653184 MDV= 402364283 LenX= 402364283 LenY= 402222466 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. -8.50860394e-06 2.43075433e+00 -6.40851407e-03 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 8 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013412532 -0.007927045 0.000065021 -0.013412124 -0.007926969 -0.000020993 -0.014737182 -0.007104972 0.000017038 0.014737624 -0.007104610 0.000019597 0.024477897 -0.002123065 -0.000026662 -0.024477643 -0.002123711 0.000015849 -0.065772049 -0.004733137 -0.000088921 0.065771777 -0.004732343 0.000110932 0.000361076 -0.000279250 0.000023805 -0.000361289 -0.000279120 -0.000012244 -0.017740571 -0.007414597 -0.000009227 0.017740345 -0.007414191 0.000044193 -0.014614895 0.007046946 -0.000061653 0.014614882 0.007046516 0.000019085 -0.001253037 0.013473181 -0.000016602 0.001252744 0.013473879 -0.000039995 0.015366783 0.001529101 0.000011545 -0.015367344 0.001528294 -0.000021083 0.011838148 0.017187985 -0.000088817 -0.011838316 0.017188832 0.000001070 -0.007777622 -0.013539538 0.000020248 0.007777754 -0.013539224 0.000043238 0.009525359 -0.000215036 0.000024503 -0.009525741 -0.000215764 -0.000021301 -0.005818228 0.006383157 -0.000042625 0.005819728 0.006383252 0.000008873 -0.011405805 0.002158108 -0.000038868 0.011405523 0.002158908 0.000027980 0.000803855 -0.007024179 0.000042719 -0.000804262 -0.007023963 -0.000001818 0.004081210 0.016133800 -0.000035583 -0.004081530 0.016132961 -0.000039787 -0.008288261 -0.017943216 0.000086111 0.008288856 -0.017943926 0.000002273 -0.003099780 0.003592380 0.000005465 0.003099736 0.003592521 -0.000018898 -0.000801550 0.001988405 -0.000011288 0.000801462 0.001988524 0.000003517 -0.004622044 -0.000777379 -0.000001738 0.004621402 -0.000777264 0.000005744 -0.000982782 0.005113932 -0.000032329 0.000982696 0.005113905 0.000004654 -0.000175974 -0.007783887 -0.000697563 -0.000177772 -0.007776717 0.000777977 0.000175845 -0.007781021 0.000734419 0.000178255 -0.007780193 -0.000740961 -0.002256060 0.002388759 -0.000009049 0.002256184 0.002389140 -0.000003765 -0.003730202 -0.000530266 -0.000001753 0.003730279 -0.000529945 0.000005982 0.000373210 0.008175814 -0.000033391 -0.000373098 0.008176227 -0.000004926 0.065772049 0.010441973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1552.62821553042 -1552.62847252494 -0.000256994526 -1552.62847412820 -0.000001603259 -1552.62844871911 0.000025409091 -1552.62845737813 -0.000008659014 -1552.62844485960 0.000012518527 -1552.62846913309 -0.000024273486 -1552.62847024379 -0.000001110709 -1552.62847025427 -0.000000010472 -1552.62847025467 -0.000000000407 -1552.62847025498 -0.000000000307 -1552.62847025499 -0.000000000005 -1552.62847025 12 1.545530882884e+03 -9.474818237417e+03 3.450122826589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 447294 IEndB= 447294 NGot= 402653184 MDV= 402364283 LenX= 402364283 LenY= 402222466 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811659 -18.811534 -18.807511 -18.807409 -14.065905 -14.065774 -14.037413 -14.037370 -14.014013 -14.013938 -10.015982 -10.015856 -9.980114 -9.979999 -9.970183 -9.970069 -9.968290 -9.968186 -9.948155 -9.947919 -9.938429 -9.938355 -9.937796 -9.937698 -9.935466 -9.935188 -9.921809 -9.921774 -9.916133 -9.916096 -9.912480 -9.912436 -9.906961 -9.906932 -1.027645 -1.027552 -0.953701 -0.946275 -0.944080 -0.943926 -0.911172 -0.813599 -0.813223 -0.794557 -0.785803 -0.773900 -0.723693 -0.722279 -0.708992 -0.697977 -0.693631 -0.686533 -0.684291 -0.632814 -0.632171 -0.608369 -0.607541 -0.590952 -0.575823 -0.568524 -0.563642 -0.563341 -0.550130 -0.542654 -0.516384 -0.510852 -0.489158 -0.488412 -0.473281 -0.471518 -0.468001 -0.464935 -0.461652 -0.459612 -0.453406 -0.447584 -0.436555 -0.436144 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0.285428 0.285600 0.291199 0.294153 0.300990 0.305320 0.315954 0.316458 0.316587 0.329692 0.334525 0.337459 0.339932 0.340521 0.346119 0.352514 0.355660 0.356557 0.359894 0.362880 0.366787 0.371843 0.373696 0.374509 0.375335 0.377622 0.382136 0.385453 0.388511 0.395929 0.399802 0.401634 0.406672 0.408925 0.410773 0.414221 0.414526 0.418483 0.421858 0.426236 0.428303 0.429776 0.431597 0.441157 0.444933 0.445265 0.448288 0.449531 0.455771 0.459762 0.467583 0.474889 0.496145 0.496638 0.499609 0.499797 0.514290 0.523848 0.539182 0.547750 0.553571 0.557015 0.561583 0.566106 0.571348 0.575055 0.586451 0.601072 0.603163 0.607385 0.612847 0.615706 0.625309 0.626261 0.632188 0.638935 0.639323 0.646340 0.646950 0.671831 0.675375 0.709883 0.718177 0.731422 0.735130 0.738363 0.749411 0.754647 0.755421 0.756392 0.760574 0.764836 0.773777 0.809562 0.809892 0.819581 0.822265 0.826316 0.834314 0.839452 0.840572 0.847845 0.851665 0.885718 0.909413 0.923060 0.929504 0.943138 0.944611 0.956759 0.957852 0.962232 0.965448 0.969401 0.982562 0.988393 0.989723 1.004981 1.009533 1.047273 1.048445 1.060921 1.062930 1.070697 1.082111 1.083877 1.091145 1.097676 1.116815 1.131999 1.136207 1.149730 1.159983 1.161514 1.169186 1.172287 1.197995 1.206385 1.207951 1.223612 1.226102 1.263863 1.269101 1.304666 1.343083 1.359700 1.423207 1.423737 1.441951 1.448949 1.458636 1.562870 1.574434 1.606068 1.739471 1.739806 1.758868 1.759215 22.251982 22.268064 22.268867 22.455979 22.456214 22.487433 22.509586 22.509786 22.546015 22.560787 22.560836 22.586200 22.586494 22.604698 22.620392 22.659997 22.660314 22.669108 22.700401 22.710573 22.712436 22.764281 22.773739 22.774020 31.415203 31.463741 31.503078 31.554060 31.558956 31.585898 41.528814 41.528827 41.544441 41.544616 29.116409 29.116412 29.116328 29.116330 22.045138 22.045190 22.046500 22.046506 22.047227 22.046124 15.959606 15.959598 15.953668 15.954710 15.954155 15.954156 15.953796 15.953796 15.953382 15.952612 15.954085 15.954816 15.953768 15.953769 15.955585 15.955725 15.955320 15.955321 15.955075 15.955075 15.955524 15.955524 15.953805 15.953804 2.307779 2.307507 1.966864 2.018234 2.816266 2.816244 1.997569 1.870069 1.618549 1.627462 1.626874 1.814845 1.921690 1.692496 1.688423 1.763385 1.807102 1.714746 1.795108 1.709563 1.733775 1.735088 1.716867 1.726794 1.785758 1.562619 1.633725 1.594675 1.755150 1.722179 1.747145 1.330483 1.508809 1.431970 1.593552 1.709531 1.591018 1.453072 1.274074 1.335379 1.423711 1.608260 1.529119 1.561748 1.509768 1.239975 1.514627 1.217979 1.262514 1.262582 1.587611 1.586526 1.346979 1.807648 1.807301 1.134005 1.128354 1.360709 1.300066 1.553318 1.573480 1.467649 1.276457 2.259136 2.281126 1.735473 1.746605 1.786401 2.210542 1.785063 1.411413 1.355988 1.311981 1.780376 1.369807 1.580191 1.783538 1.903817 1.455395 1.650850 1.867824 1.899656 2.208223 1.840370 1.537370 1.696578 1.658417 1.753090 1.557438 1.571774 1.839183 1.762877 1.841288 1.780263 1.887015 2.060295 1.725032 1.605135 2.400673 2.401951 2.059337 2.053565 1.575932 1.936082 1.495281 1.263463 1.271722 1.218559 1.835693 1.833990 2.081823 1.811799 1.476399 1.675041 1.598308 2.169160 1.808122 1.375575 1.349673 1.795939 1.841350 1.659227 1.664738 1.569003 1.429971 1.646317 1.684905 1.994592 1.975716 1.737717 2.021411 1.381250 1.366545 1.703043 1.251238 1.066793 1.622370 1.277119 1.479953 1.572808 1.708714 1.533152 1.574644 1.583751 1.514821 1.654543 1.430749 1.454607 1.904851 2.007100 1.933385 1.734213 1.459720 1.498591 1.703294 1.348725 1.375414 1.362636 1.965127 1.950149 1.862595 1.487736 1.389348 1.374654 1.458662 1.681853 1.885908 1.591980 1.643367 1.978946 2.201243 1.805597 1.944887 1.915692 2.012750 1.944638 1.591415 2.116921 1.535435 2.633234 1.821735 1.800057 2.030282 1.920120 2.212211 1.685331 2.373297 2.414874 1.874449 1.897165 1.511753 1.530452 2.205037 2.080438 1.521565 2.100903 1.784471 2.163584 1.976812 2.659156 2.761697 1.863633 2.652494 1.731877 1.579417 1.537869 2.069936 2.504788 2.544389 2.371561 2.192256 2.055837 2.099631 2.120658 2.121569 2.505598 2.505923 2.093246 2.051973 3.206378 2.994321 3.222391 2.478795 2.365277 2.452108 2.264467 2.189762 2.484213 2.565687 2.695971 2.733620 2.298902 1.932053 2.212005 2.001319 2.348320 2.196621 2.491698 2.613501 2.467996 2.322178 2.279169 2.316908 2.731088 2.732387 2.598114 2.574150 2.747512 2.727656 2.731341 2.745993 2.606880 2.638625 2.710811 2.715560 2.812127 2.878663 2.878656 2.909059 2.801317 2.911731 2.858700 2.768957 2.842217 2.879214 2.755458 2.769362 2.768766 2.797037 2.996796 2.997058 2.674328 2.593805 2.643347 2.626177 2.588711 2.717931 2.879963 2.968827 2.735645 2.736635 3.009849 2.903265 2.863568 2.981268 2.797401 2.942277 2.664734 2.684354 2.760269 2.785751 2.784914 2.936829 3.360130 2.827165 2.977682 2.894044 2.939080 3.217601 3.488180 3.995214 4.012137 4.060087 4.070226 5.360924 5.361324 5.493188 5.491393 57.413092 57.409539 57.410485 57.394258 57.394265 57.409020 57.409237 57.409263 57.400526 57.405997 57.405963 57.402791 57.402431 57.414883 57.403561 57.391342 57.391762 57.396679 57.396155 57.400720 57.400172 57.381019 57.382534 57.382414 80.092222 80.089290 80.087744 80.049067 80.043596 80.045692 105.844770 105.844768 105.838978 105.838963 1.545530882884D+03 PT59450.900S Sun Mar 4 08:49:58 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85930 0.95132 0.89832 1.11950 0.97918 1.33308 0.32711 0.18137 0.46524 1.13235 0.85930 0.95132 0.89832 1.11950 0.97918 1.33309 0.32711 0.18137 0.46525 1.13235 0.85931 0.95095 0.89753 1.12436 0.97894 1.32840 0.32726 0.18194 0.46543 1.13235 0.85931 0.95095 0.89753 1.12436 0.97893 1.32841 0.32727 0.18192 0.46544 1.15911 0.83113 0.82335 0.74630 0.96660 0.93136 1.20706 0.15254 0.14429 0.46575 1.15911 0.83113 0.82335 0.74630 0.96660 0.93135 1.20707 0.15254 0.14428 0.46576 1.15984 0.83011 0.90224 0.75539 0.90482 1.12769 0.86442 -0.03476 0.23741 0.27499 1.15984 0.83011 0.90224 0.75539 0.90482 1.12769 0.86442 -0.03475 0.23741 0.27499 1.15984 0.83011 0.89988 0.76537 1.02161 0.99489 0.86961 0.00782 0.11616 0.26014 1.15984 0.83011 0.89988 0.76537 1.02160 0.99491 0.86960 0.00782 0.11616 0.26014 1.17426 0.81382 0.74820 0.46684 0.92590 0.91430 0.79523 -0.17647 -0.07937 0.22005 1.17426 0.81382 0.74820 0.46684 0.92590 0.91430 0.79523 -0.17647 -0.07937 0.22005 1.17436 0.81389 0.77412 0.29287 0.91219 0.81533 0.85115 -0.01421 -0.04570 0.21441 1.17436 0.81389 0.77412 0.29287 0.91219 0.81533 0.85115 -0.01421 -0.04571 0.21442 1.17429 0.81404 0.76276 0.29353 0.83434 0.90658 0.83134 -0.02151 0.15952 0.20228 1.17429 0.81404 0.76276 0.29353 0.83434 0.90659 0.83134 -0.02151 0.15952 0.20228 1.17436 0.81395 0.77603 0.28973 0.91107 0.81374 0.85269 0.05786 -0.05999 0.20527 1.17436 0.81395 0.77603 0.28973 0.91107 0.81374 0.85269 0.05786 -0.06000 0.20528 1.17434 0.81400 0.75807 0.39654 0.92351 0.89943 0.79264 -0.27797 -0.20436 0.21353 1.17434 0.81400 0.75807 0.39654 0.92351 0.89944 0.79263 -0.27796 -0.20438 0.21354 1.17433 0.81400 0.75171 0.53189 0.93850 0.92584 0.77070 0.14695 0.01331 0.24757 1.17433 0.81400 0.75171 0.53189 0.93850 0.92584 0.77070 0.14695 0.01331 0.24757 1.17427 0.81403 0.74376 0.58448 0.96887 0.89391 0.79120 0.19688 0.10892 0.21577 1.17427 0.81403 0.74376 0.58448 0.96887 0.89391 0.79120 0.19687 0.10892 0.21577 1.17428 0.81414 0.74574 0.52353 0.95061 0.90169 0.80339 0.16765 0.01235 0.24764 1.17428 0.81414 0.74574 0.52353 0.95061 0.90169 0.80338 0.16765 0.01235 0.24764 1.17433 0.81409 0.74827 0.54468 0.92125 0.92775 0.78243 0.04647 0.18115 0.26435 1.17433 0.81409 0.74827 0.54468 0.92125 0.92776 0.78243 0.04647 0.18114 0.26435 1.17458 0.81396 0.77924 0.60833 0.63984 0.83953 1.03422 0.05284 0.05441 0.22183 1.17458 0.81396 0.77924 0.60833 0.63984 0.83952 1.03423 0.05284 0.05440 0.22183 1.17438 0.81411 0.75526 0.52736 0.92089 0.94765 0.75341 0.02955 0.10799 0.23157 1.17438 0.81411 0.75526 0.52736 0.92089 0.94765 0.75341 0.02955 0.10799 0.23157 1.17431 0.81413 0.76182 0.51605 0.87528 0.93677 0.80692 0.09372 0.19346 0.25099 1.17431 0.81413 0.76182 0.51604 0.87528 0.93677 0.80691 0.09372 0.19346 0.25099 0.52260 0.27876 0.52260 0.27876 0.50311 0.18455 0.50311 0.18455 0.51451 0.23180 0.51451 0.23180 0.51882 0.25547 0.51882 0.25547 0.51694 0.24380 0.51694 0.24380 0.51694 0.24380 0.51694 0.24380 0.51720 0.24431 0.51720 0.24431 0.49809 0.22340 0.49809 0.22340 0.51744 0.27028 0.51744 0.27028 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 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.246784 -0.246784 -0.246470 -0.246469 -0.427480 -0.427480 -0.022144 -0.022144 0.074562 0.074562 0.197241 0.197242 0.211599 0.211599 0.042823 0.042824 0.165302 0.165302 0.510265 0.510265 -0.314805 -0.314804 -0.492087 -0.492087 -0.341025 -0.341024 -0.404778 -0.404778 -0.218771 -0.218771 -0.262168 -0.262169 -0.423443 -0.423444 0.198640 0.198639 0.312337 0.312337 0.253687 0.253687 0.225706 0.225706 0.239252 0.239256 0.239251 0.239257 0.238491 0.238492 0.278511 0.278512 0.212281 0.212282 0.00000 -14.06577 -14.03741 -14.03737 -14.01401 -14.01394 -10.01598 -10.01586 -9.98011 -9.98000 -9.97018 -9.97007 -9.96829 -9.96819 -9.94815 -9.94792 -9.93843 -9.93835 -9.93780 -9.93770 -9.93547 -9.93519 -9.92181 -9.92177 -9.91613 -9.91610 -9.91248 -9.91244 -9.90696 -9.90693 -1.02764 -1.02755 -0.95370 -0.94627 -0.94408 -0.94393 -0.91117 -0.81360 -0.81322 -0.79456 -0.78580 -0.77390 -0.72369 -0.72228 -0.70899 -0.69798 -0.69363 -0.68653 -0.68429 -0.63281 -0.63217 -0.60837 -0.60754 -0.59095 -0.57582 -0.56852 -0.56364 -0.56334 -0.55013 -0.54265 -0.51638 -0.51085 -0.48916 -0.48841 -0.47328 -0.47152 -0.46800 -0.46494 -0.46165 -0.45961 -0.45341 -0.44758 -0.43655 -0.43614 -0.42417 -0.41325 -0.41240 -0.40483 -0.39592 -0.39589 -0.38374 -0.38369 -0.38247 -0.36553 -0.36544 -0.36353 -0.35672 -0.35423 -0.35026 -0.34466 -0.34293 -0.33337 -0.32956 -0.32156 -0.32108 -0.31057 -0.30914 -0.30873 -0.30784 -0.30576 -0.28743 -0.27421 -0.25997 -0.25204 -0.24593 -0.23704 -0.23254 -0.22750 -0.22121 -0.20793 -0.19358 -0.17971 -0.16722 -0.16196 -0.09578 -0.08036 -0.06952 -0.06564 -0.03434 -0.03396 -0.00595 0.00769 0.01420 0.02083 0.02771 0.02862 0.03188 0.03424 0.05464 0.05488 0.07469 0.07517 0.08538 0.08993 0.09715 0.10382 0.10430 0.10637 0.11045 0.11048 0.11882 0.12108 0.12296 0.13078 0.13110 0.14090 0.14124 0.15156 0.15435 0.17238 0.17431 0.18004 0.18025 0.18191 0.18463 0.18927 0.18942 0.19577 0.19709 0.20340 0.20454 0.20977 0.21427 0.23265 0.23508 0.23532 0.23681 0.24128 0.24371 0.24569 0.24709 0.24983 0.25079 0.26236 0.26338 0.26635 0.27018 0.27421 0.27923 0.28160 0.28543 0.28560 0.29120 0.29415 0.30099 0.30532 0.31595 0.31646 0.31659 0.32969 0.33453 0.33746 0.33993 0.34052 0.34612 0.35251 0.35566 0.35656 0.35989 0.36288 0.36679 0.37184 0.37370 0.37451 0.37534 0.37762 0.38214 0.38545 0.38851 0.39593 0.39980 0.40163 0.40667 0.40893 0.41077 0.41422 0.41453 0.41848 0.42186 0.42624 0.42830 0.42978 0.43160 0.44116 0.44493 0.44526 0.44829 0.44953 0.45577 0.45976 0.46758 0.47489 0.49615 0.49664 0.49961 0.49980 0.51429 0.52385 0.53918 0.54775 0.55357 0.55701 0.56158 0.56611 0.57135 0.57505 0.58645 0.60107 0.60316 0.60739 0.61285 0.61571 0.62531 0.62626 0.63219 0.63894 0.63932 0.64634 0.64695 0.67183 0.67538 0.70988 0.71818 0.73142 0.73513 0.73836 0.74941 0.75465 0.75542 0.75639 0.76057 0.76484 0.77378 0.80956 0.80989 0.81958 0.82227 0.82632 0.83431 0.83945 0.84057 0.84785 0.85166 0.88572 0.90941 0.92306 0.92950 0.94314 0.94461 0.95676 0.95785 0.96223 0.96545 0.96940 0.98256 0.98839 0.98972 1.00498 1.00953 1.04727 1.04845 1.06092 1.06293 1.07070 1.08211 1.08388 1.09115 1.09768 1.11681 1.13200 1.13621 1.14973 1.15998 1.16151 1.16919 1.17229 1.19800 1.20639 1.20795 1.22361 1.22610 1.26386 1.26910 1.30467 1.34308 1.35970 1.42321 1.42374 1.44195 1.44895 1.45864 1.56287 1.57443 1.60607 1.73947 1.73981 1.75887 1.75922 22.25198 22.26806 22.26887 22.45598 22.45621 22.48743 22.50959 22.50979 22.54601 22.56079 22.56084 22.58620 22.58649 22.60470 22.62039 22.66000 22.66031 22.66911 22.70040 22.71057 22.71244 22.76428 22.77374 22.77402 31.41520 31.46374 31.50308 31.55406 31.55896 31.58590 41.52881 41.52883 41.54444 41.54462 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81166 -18.81153 -18.80751 -18.80741 -14.06590 -14.06577 -14.03741 -14.03737 -14.01401 -14.01394 -10.01598 -10.01586 -9.98011 -9.98000 -9.97018 -9.97007 -9.96829 -9.96819 -9.94815 -9.94792 -9.93843 -9.93835 -9.93780 -9.93770 -9.93547 -9.93519 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0.79435 0.19035 0.11896 0.21577 1.17432 0.81416 0.74642 0.53577 0.94520 0.88822 0.80334 0.16232 0.02457 0.23866 1.17432 0.81416 0.74643 0.53586 0.94501 0.88820 0.80351 0.16240 0.02493 0.23829 1.17437 0.81411 0.74853 0.55679 0.90638 0.91946 0.78618 0.05203 0.18146 0.25757 1.17437 0.81411 0.74853 0.55680 0.90618 0.91927 0.78657 0.05235 0.18149 0.25717 1.17462 0.81399 0.77745 0.61918 0.64417 0.83208 1.01639 0.05656 0.05922 0.20997 1.17462 0.81399 0.77740 0.61917 0.64506 0.83197 1.01571 0.05688 0.05913 0.20990 1.17441 0.81413 0.75612 0.53297 0.91734 0.93900 0.74806 0.02399 0.10806 0.23598 1.17441 0.81413 0.75614 0.53283 0.91733 0.93899 0.74809 0.02385 0.10789 0.23600 1.17433 0.81412 0.76214 0.51874 0.86720 0.92992 0.81382 0.08268 0.19387 0.25160 1.17433 0.81413 0.76212 0.51868 0.86711 0.92976 0.81413 0.08289 0.19379 0.25155 0.51814 0.27391 0.51808 0.27335 0.50382 0.18809 0.50384 0.18819 0.51123 0.23855 0.51123 0.23856 0.51514 0.26034 0.51514 0.26035 0.51458 0.24446 0.51415 0.25118 0.51459 0.24429 0.51412 0.25148 0.51492 0.24849 0.51492 0.24847 0.49700 0.22621 0.49695 0.22629 0.51369 0.28673 0.51369 0.28665 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 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.261477 -0.261337 -0.260672 -0.260545 -0.420266 -0.420265 -0.051251 -0.051108 0.060765 0.060608 0.206856 0.206370 0.220437 0.220400 0.066874 0.066480 0.170075 0.170087 0.507605 0.507536 -0.336775 -0.337809 -0.488914 -0.488966 -0.332980 -0.333101 -0.396869 -0.396842 -0.203615 -0.203823 -0.250067 -0.249665 -0.408428 -0.408484 0.207948 0.208567 0.308090 0.307974 0.250223 0.250208 0.224519 0.224511 0.240960 0.234677 0.241118 0.234405 0.236585 0.236604 0.276791 0.276758 0.199575 0.199657 0.00000 -9.62829579e-03 2.55780868e+00 2.28329118e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0245 6.5013 0.0058 6.5013 -160.5154 -132.1745 -201.3347 0.0480 8.7031 -0.2321 4.1595 32.5004 -36.6599 0.0480 8.7031 -0.2321 -1.6190 14.7889 5.7635 -0.2963 51.2599 2.8370 -0.2149 -25.8628 0.8951 30.9218 -29574.0506 -8397.2076 -317.0554 2.1822 563.5303 0.0497 2.0649 96.0039 11.1228 -5518.2135 -5251.0512 -1903.1110 -0.0536 -32.5995 0.3526 0 -1552.6284703 8.474E-9 1.658E-5 3.0924721,24.1632305,-27.2557026,0.0356697,6.4705549,-0.1725883 C01 [X(C24H18N6O4)] -0.0096283 2.5578087 0.0022833 @ 0.000020520 -0.000031874 0.000021087 -0.000017044 -0.000021623 0.000023896 -0.000048412 -0.000012110 0.000004531 0.000034100 0.000002138 0.000029938 -0.000001012 0.000002673 0.000021510 -0.000018826 -0.000005110 0.000003777 -0.000003755 0.000024739 -0.000002465 -0.000013637 0.000029267 -0.000024651 -0.000029671 -0.000014602 -0.000005706 0.000032900 0.000002554 0.000010751 0.000030742 -0.000041589 0.000012975 -0.000007007 -0.000020913 0.000017237 0.000038639 -0.000001486 -0.000005398 -0.000039380 -0.000012373 -0.000024527 0.000027956 -0.000011030 -0.000004233 -0.000017050 -0.000015536 -0.000006841 -0.000042197 -0.000014423 -0.000006041 0.000050825 -0.000023526 -0.000008492 -0.000003222 -0.000024200 -0.000003865 0.000001944 -0.000026202 0.000003732 -0.000033611 0.000042323 -0.000007260 0.000027339 0.000015700 -0.000004271 0.000004258 0.000023795 -0.000001643 -0.000006522 0.000025665 0.000002256 0.000004861 0.000005902 -0.000003685 -0.000003151 0.000006667 -0.000000507 0.000004372 0.000005349 0.000002726 -0.000003627 0.000004716 0.000000753 0.000026596 0.000018978 0.000013716 -0.000028059 0.000020567 -0.000023686 -0.000002012 -0.000004703 0.000001373 -0.000004415 -0.000004914 -0.000006690 0.000036010 0.000026465 0.000020552 -0.000032024 0.000015960 -0.000008920 0.000002734 -0.000001510 -0.000004910 0.000006893 -0.000003024 0.000002287 0.000000609 -0.000006464 0.000000574 0.000000182 -0.000005429 -0.000003030 -0.000011678 0.000000826 -0.000003047 0.000012059 0.000000035 0.000000641 -0.000003979 0.000010506 -0.000003225 0.000004425 0.000010642 0.000002655 0.000000132 0.000005567 -0.000005771 -0.000000043 -0.000000179 -0.000012733 0.000002880 0.000002830 -0.000006015 0.000001730 -0.000002982 0.000000175 -0.000002259 0.000009294 -0.000001642 0.000003676 0.000008020 0.000005706 -0.000001827 -0.000015084 -0.000008413 -0.000000639 0.000003134 0.000000086 -0.000006991 -0.000003172 -0.000005864 0.000005668 -0.000000254 0.000000597 436.29459999999966 AuxInfo=1/0/N:31,32,21,22,27,28,25,26,23,24,33,34,29,30,19,20,11,12,17,18,13,14,15,16,9,10,5,6,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,29.2,30.2/rA:52OOOONNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6;;s11;s1;s2;s5s7s11;s6s8s12;s3s13;s4s14;;;s11;s12;s13s19;s14s20;s17;s18;s19s25;s20s26;s1s3;s2s4;s21;s22s31;s9s19;s10s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s32;s5;s6;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000266264 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C24H18N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 436.29459999999966 0 1 AuxInfo=1/0/N:31,32,21,22,27,28,25,26,23,24,33,34,29,30,19,20,11,12,17,18,13,14,15,16,9,10,5,6,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,29.2,30.2/rA:52OOOONNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6;;s11;s1;s2;s5s7s11;s6s8s12;s3s13;s4s14;;;s11;s12;s13s19;s14s20;s17;s18;s19s25;s20s26;s1s3;s2s4;s21;s22s31;s9s19;s10s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s32;s5;s6;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13355.inp" -scrdir="/scratch/" chk=000266264-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 000266264 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 16 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000051 0.000017 0.027167 0.007432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.388579e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2926.5360160313 376 888 376 118 118 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 C24H18N6O4 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 0 436.29459999999966 AuxInfo=1/0/N:31,32,21,22,27,28,25,26,23,24,33,34,29,30,19,20,11,12,17,18,13,14,15,16,9,10,5,6,7,8,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,26.2,29.2,30.2/rA:52OOOONNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s6;;s11;s1;s2;s5s7s11;s6s8s12;s3s13;s4s14;;;s11;s12;s13s19;s14s20;s17;s18;s19s25;s20s26;s1s3;s2s4;s21;s22s31;s9s19;s10s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s32;s5;s6;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1204690 0.0425526 0.0316002 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= 28920 NPrTT= 151194 LenC2= 18216 LenP2D= 54500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 5.02D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 329 329 329 329 329 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1552.27280661841 -1552.39358755138 -0.120780932968 -1552.50556118111 -0.111973629730 -1551.78242142708 0.723139754034 -1552.54947340619 -0.767051979115 -1552.62707303540 -0.077599629208 -1552.62817945423 -0.001106418827 -1552.62847955868 -0.000300104453 -1552.62851232336 -0.000032764680 -1552.62851652036 -0.000004196997 -1552.62844745169 0.000069068666 -1552.62846835886 -0.000020907167 -1552.62846225545 0.000006103414 -1552.62846871941 -0.000006463964 -1552.62846900642 -0.000000287006 -1552.62846900853 -0.000000002110 -1552.62846900882 -0.000000000293 -1552.62846900888 -0.000000000065 -1552.62846901 18 1.545530898149e+03 -9.474818191928e+03 3.450122808739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 447910 IEndB= 447910 NGot= 402653184 MDV= 402363667 LenX= 402363667 LenY= 402221850 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= 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= 402652284 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= 490000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 3.04D-14 1.00D-09 XBig12= 3.30D+03 4.53D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 3.04D-14 1.00D-09 XBig12= 7.62D+02 5.69D+00. 156 vectors produced by pass 2 Test12= 3.04D-14 1.00D-09 XBig12= 2.95D+00 1.25D-01. 156 vectors produced by pass 3 Test12= 3.04D-14 1.00D-09 XBig12= 3.89D-03 6.52D-03. 136 vectors produced by pass 4 Test12= 3.04D-14 1.00D-09 XBig12= 6.44D-07 5.96D-05. 29 vectors produced by pass 5 Test12= 3.04D-14 1.00D-09 XBig12= 6.30D-11 4.38D-07. 3 vectors produced by pass 6 Test12= 3.04D-14 1.00D-09 XBig12= 6.65D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 792 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 468.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 746.704 -0.029 524.245 23.405 0.037 135.342 1394.300 -0.0151011 .823 74.595 0.097 217.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9747.300S Sun Mar 4 09:30:54 2018 -18.81166 -18.81153 -18.80751 -18.80741 -14.06590 -14.06577 -14.03741 -14.03737 -14.01401 -14.01394 -10.01598 -10.01586 -9.98011 -9.98000 -9.97018 -9.97007 -9.96829 -9.96819 -9.94815 -9.94792 -9.93843 -9.93835 -9.93780 -9.93770 -9.93547 -9.93519 -9.92181 -9.92177 -9.91613 -9.91610 -9.91248 -9.91244 -9.90696 -9.90693 -1.02764 -1.02755 -0.95370 -0.94627 -0.94408 -0.94393 -0.91117 -0.81360 -0.81322 -0.79456 -0.78580 -0.77390 -0.72369 -0.72228 -0.70899 -0.69798 -0.69363 -0.68653 -0.68429 -0.63281 -0.63217 -0.60837 -0.60754 -0.59095 -0.57582 -0.56852 -0.56364 -0.56334 -0.55013 -0.54265 -0.51638 -0.51085 -0.48916 -0.48841 -0.47328 -0.47152 -0.46800 -0.46494 -0.46165 -0.45961 -0.45341 -0.44758 -0.43655 -0.43614 -0.42417 -0.41325 -0.41240 -0.40483 -0.39592 -0.39589 -0.38374 -0.38369 -0.38247 -0.36553 -0.36544 -0.36353 -0.35672 -0.35423 -0.35026 -0.34466 -0.34293 -0.33337 -0.32956 -0.32156 -0.32108 -0.31057 -0.30914 -0.30873 -0.30784 -0.30576 -0.28743 -0.27421 -0.25997 -0.25204 -0.24593 -0.23704 -0.23254 -0.22750 -0.22121 -0.20793 -0.19358 -0.17971 -0.16722 -0.16196 -0.09578 -0.08036 -0.06952 -0.06564 -0.03435 -0.03396 -0.00595 0.00769 0.01420 0.02083 0.02771 0.02862 0.03188 0.03424 0.05463 0.05488 0.07469 0.07517 0.08538 0.08993 0.09715 0.10382 0.10430 0.10637 0.11045 0.11048 0.11882 0.12108 0.12296 0.13078 0.13110 0.14090 0.14124 0.15156 0.15435 0.17238 0.17432 0.18004 0.18025 0.18191 0.18463 0.18927 0.18942 0.19577 0.19709 0.20340 0.20454 0.20976 0.21427 0.23265 0.23507 0.23532 0.23681 0.24129 0.24371 0.24569 0.24709 0.24983 0.25079 0.26236 0.26338 0.26635 0.27018 0.27421 0.27923 0.28159 0.28543 0.28560 0.29120 0.29416 0.30099 0.30532 0.31596 0.31646 0.31659 0.32969 0.33453 0.33745 0.33993 0.34052 0.34612 0.35251 0.35566 0.35656 0.35989 0.36288 0.36679 0.37184 0.37370 0.37451 0.37534 0.37762 0.38214 0.38545 0.38851 0.39593 0.39980 0.40164 0.40667 0.40892 0.41077 0.41422 0.41453 0.41848 0.42186 0.42624 0.42831 0.42978 0.43160 0.44116 0.44493 0.44527 0.44829 0.44953 0.45577 0.45976 0.46758 0.47489 0.49615 0.49664 0.49961 0.49980 0.51429 0.52385 0.53918 0.54775 0.55357 0.55701 0.56158 0.56611 0.57135 0.57505 0.58645 0.60107 0.60317 0.60739 0.61285 0.61571 0.62531 0.62626 0.63219 0.63894 0.63932 0.64634 0.64695 0.67183 0.67538 0.70989 0.71818 0.73142 0.73512 0.73837 0.74941 0.75465 0.75542 0.75639 0.76058 0.76484 0.77378 0.80956 0.80989 0.81958 0.82226 0.82632 0.83431 0.83945 0.84057 0.84785 0.85166 0.88572 0.90941 0.92306 0.92951 0.94314 0.94461 0.95676 0.95785 0.96223 0.96545 0.96940 0.98256 0.98839 0.98972 1.00498 1.00953 1.04727 1.04844 1.06092 1.06293 1.07070 1.08211 1.08388 1.09115 1.09767 1.11681 1.13200 1.13621 1.14973 1.15999 1.16151 1.16919 1.17229 1.19800 1.20639 1.20795 1.22361 1.22610 1.26387 1.26910 1.30466 1.34308 1.35970 1.42321 1.42374 1.44195 1.44895 1.45863 1.56286 1.57445 1.60607 1.73947 1.73980 1.75887 1.75921 22.25198 22.26806 22.26887 22.45598 22.45621 22.48743 22.50959 22.50979 22.54602 22.56079 22.56084 22.58620 22.58649 22.60470 22.62039 22.66000 22.66031 22.66911 22.70040 22.71057 22.71244 22.76428 22.77374 22.77402 31.41520 31.46374 31.50308 31.55406 31.55896 31.58590 41.52881 41.52883 41.54444 41.54462 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 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.261471 -0.261336 -0.260667 -0.260543 -0.420254 -0.420252 -0.051255 -0.051112 0.060767 0.060610 0.206868 0.206384 0.220437 0.220404 0.066859 0.066466 0.170068 0.170077 0.507618 0.507549 -0.336783 -0.337815 -0.488920 -0.488969 -0.332982 -0.333103 -0.396872 -0.396845 -0.203623 -0.203824 -0.250067 -0.249666 -0.408435 -0.408491 0.207949 0.208566 0.308090 0.307975 0.250222 0.250207 0.224520 0.224513 0.240960 0.234678 0.241119 0.234405 0.236585 0.236605 0.276791 0.276756 0.199578 0.199660 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.261471 -0.261336 -0.260667 -0.260543 -0.143464 -0.143496 -0.051255 -0.051112 0.060767 0.060610 0.206868 0.206384 0.220437 0.220404 0.066859 0.066466 0.170068 0.170077 0.507618 0.507549 -0.128834 -0.129249 -0.180831 -0.180994 -0.082760 -0.082896 -0.172352 -0.172332 0.272015 0.271699 -0.013482 -0.013061 -0.208857 -0.208831 0.00000 9.38997836e-03 2.55781012e+00 -6.76481404e-03 7.46703673e+02 -2.87886575e-02 5.24245158e+02 2.34054020e+01 3.72929590e-02 1.35342063e+02 -3.3600 -0.0008 -0.0002 0.0007 1.2986 2.4457 8.9503 10.6641 14.6258 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 8.9496 10.6472 14.6250 23.0222 35.9190 36.1944 61.6503 71.9880 78.9548 83.4791 97.9910 108.9756 128.9027 131.5715 167.1706 171.2353 182.9434 194.2369 212.3795 215.1879 223.4659 249.9577 256.0184 310.9702 317.0412 360.6377 364.0505 376.6612 388.0454 394.8825 407.7008 433.3667 436.6828 447.3552 457.9297 466.3442 475.8781 489.2750 538.8390 543.4286 550.1360 572.4926 604.9535 605.2990 610.9341 613.4847 618.0842 643.2647 643.4650 650.8491 678.6753 678.9156 722.1047 722.3587 727.7508 753.0684 764.3368 766.9392 770.4757 775.1446 787.3494 803.5270 804.6845 805.8378 839.1481 840.8939 856.1131 871.9617 901.1941 901.3564 920.8376 921.1196 934.3850 934.4813 938.4531 943.2334 946.9583 978.7448 979.2192 985.2985 988.1977 1020.2034 1046.9229 1058.9700 1059.3605 1070.7258 1071.2708 1103.4389 1106.8964 1124.5249 1125.2644 1134.1267 1136.5191 1161.3994 1171.8176 1187.0724 1192.6908 1195.5826 1251.4572 1252.9936 1255.9773 1258.6200 1261.7226 1270.5857 1333.3351 1340.0164 1360.8423 1361.1605 1366.1992 1366.2800 1388.0037 1393.1819 1393.9737 1406.9439 1455.2046 1455.3728 1466.5382 1473.4706 1483.3260 1483.3601 1486.2239 1486.4316 1547.9508 1550.6768 1566.1063 1568.0604 1572.0310 1606.5456 1606.7406 1615.5136 1623.5411 1623.6058 2951.5556 2951.7221 3002.9860 3004.1868 3103.5836 3105.3407 3123.5962 3127.4536 3133.3725 3133.3858 3147.8636 3167.7078 3181.6308 3181.6474 3185.0769 3185.1394 3397.5830 3398.0359 5.8206 5.2094 7.3333 7.1979 7.2170 6.1206 5.7081 2.9036 2.9063 3.0449 6.6205 5.9543 5.0734 5.8362 6.9402 3.1389 3.3619 6.0456 5.8657 7.0530 5.9146 6.2141 5.2059 7.3407 6.3537 5.4160 4.7259 6.7264 7.2719 6.7866 3.3511 3.3698 3.2059 4.3509 6.2153 6.3146 5.3786 6.2047 1.6853 1.4307 3.5589 5.9555 7.0567 6.6800 4.2078 4.4890 4.1771 5.8038 6.4529 5.6961 9.2965 9.2813 4.3917 4.3270 6.5547 7.5213 1.7392 4.3111 4.5157 5.1396 5.7701 2.1606 1.3659 2.1853 9.4418 10.0557 1.6304 6.4302 1.3696 1.3732 1.4319 1.4294 1.4781 1.4803 3.5644 3.6202 1.3936 4.3559 4.4423 6.5942 1.4168 7.4659 2.2330 3.8310 3.8808 1.4801 1.4828 4.6425 2.8796 1.0559 1.0582 1.5805 1.5052 2.2261 3.0398 1.2125 1.8593 1.9049 1.6360 1.6111 2.1233 3.5881 1.6154 2.5062 1.7445 2.6828 1.8689 1.8194 1.7033 1.6448 2.5171 3.3336 3.5306 6.5875 4.3219 4.2409 2.9572 2.3274 2.7823 2.9460 1.2783 1.3351 2.3106 2.2817 5.8070 4.6089 5.9129 7.6040 7.5802 5.6682 7.7912 7.7257 1.0861 1.0861 1.0596 1.0590 1.1124 1.1117 1.0860 1.0884 1.0897 1.0897 1.0936 1.1004 1.0950 1.0950 1.0943 1.0943 1.0737 1.0737 0.0003 0.0003 0.0009 0.0022 0.0055 0.0047 0.0128 0.0089 0.0107 0.0125 0.0375 0.0417 0.0497 0.0595 0.1143 0.0542 0.0663 0.1344 0.1559 0.1924 0.1740 0.2287 0.2010 0.4182 0.3763 0.4150 0.3690 0.5623 0.6452 0.6235 0.3282 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