Gaussian 09 GINC-KIMIK2076 CBGUSER 000197078 EM64L-G09RevD.01 30-Oct-2017 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 310.2408999999998 0 1 AuxInfo=1/0/N:12,25,23,24,16,21,22,14,17,9,10,13,7,8,19,11,15,6,4,5,18,20,3,1,2/E:(3,4)(6,7)(10,11)(13,14)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,22.3,25.1/rA:50OO1NCCCCCCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s5s9;s6;s3;s11;s11;s13;s14;s15s16;s15;s18;s1s2s18;s19;s19;s21;s22;s23s24;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s21;s22;s23;s24;s1;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27921.inp" -scrdir="/scratch/" chk=000197078.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 000197078 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 21 21 22 22 23 23 24 24 25 20 49 20 4 5 12 7 9 26 8 10 27 7 8 11 28 29 30 31 32 10 33 34 35 36 13 14 37 38 39 15 40 16 41 17 18 17 42 43 19 20 44 21 22 23 45 24 46 25 47 25 48 50 1.3763 0.9948 1.2077 1.508 1.508 1.4892 1.5452 1.5585 1.1093 1.5451 1.5585 1.1093 1.5476 1.5477 1.5152 1.1204 1.1033 1.1084 1.1085 1.1034 1.5435 1.1004 1.0995 1.0996 1.1004 1.4029 1.403 1.1018 1.0995 1.1018 1.4005 1.0904 1.3976 1.088 1.4017 1.5172 1.3963 1.0895 1.0921 1.516 1.5167 1.1309 1.4028 1.4021 1.3977 1.0886 1.397 1.0931 1.3984 1.0889 1.3986 1.0892 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 20 4 4 5 3 3 3 7 7 9 3 3 3 8 8 10 7 7 7 8 8 11 4 4 4 6 6 29 5 5 5 6 6 31 4 4 4 10 10 33 5 5 5 9 9 35 6 6 13 3 3 3 37 37 38 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 15 15 15 19 19 20 18 18 21 1 1 2 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 49 5 12 12 7 9 26 9 26 26 8 10 27 10 27 27 8 11 28 11 28 28 6 29 30 29 30 30 6 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 13 14 14 37 38 39 38 39 39 15 40 40 16 41 41 17 18 18 17 42 42 16 43 43 19 20 44 20 44 44 21 22 22 2 18 18 23 45 45 24 46 46 25 47 47 25 48 48 24 50 50 112.9211 101.1917 113.128 113.1355 105.41 105.8187 111.544 111.8061 110.2025 111.8127 105.4107 105.8169 111.5458 111.8018 110.2077 111.811 112.1529 110.6066 107.3048 110.4421 107.3272 108.85 111.794 110.3037 108.2878 109.8294 110.0774 106.3936 111.8025 108.3327 110.318 110.0478 109.8242 106.3589 104.6239 110.7891 111.7389 111.3564 111.9859 106.4507 104.6233 111.7355 110.7912 111.9863 111.3567 106.4518 120.8715 119.7763 119.3521 108.7225 115.2231 108.7295 108.3853 107.1037 108.3857 120.3268 119.3088 120.3638 120.1675 120.1858 119.6467 120.0648 118.6577 121.2701 120.4871 119.8434 119.6695 119.6014 120.2971 120.1011 110.3255 111.1068 108.6788 110.945 108.8373 106.8325 118.9065 121.2233 119.8622 119.6987 108.9116 131.3897 119.903 120.3963 119.7002 119.9365 120.056 120.0067 120.2287 119.7727 119.9986 120.2385 119.7287 120.0328 119.8308 120.0852 120.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 49 49 5 5 5 12 12 12 4 4 4 12 12 12 4 4 4 5 5 5 3 3 3 9 9 9 26 26 26 3 3 3 7 7 7 26 26 26 3 3 3 10 10 10 27 27 27 3 3 3 8 8 8 27 27 27 8 8 8 11 11 11 28 28 28 7 7 7 11 11 11 28 28 28 7 7 8 8 28 28 4 4 4 33 33 33 34 34 34 6 6 14 14 6 6 13 13 11 11 40 40 11 11 41 41 13 13 18 18 13 13 13 17 17 17 14 14 42 42 15 15 20 20 44 44 15 15 19 19 44 44 18 18 22 22 18 18 21 21 19 19 45 45 19 19 46 46 21 21 47 47 22 22 48 48 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 2 18 7 9 26 7 9 26 8 10 27 8 10 27 37 38 39 37 38 39 6 29 30 6 29 30 6 29 30 10 33 34 10 33 34 10 33 34 6 31 32 6 31 32 6 31 32 9 35 36 9 35 36 9 35 36 4 29 30 4 29 30 4 29 30 5 31 32 5 31 32 5 31 32 13 14 13 14 13 14 5 35 36 5 35 36 5 35 36 15 40 15 40 16 41 16 41 17 18 17 18 17 42 17 42 16 43 16 43 19 20 44 19 20 44 15 43 15 43 21 22 21 22 21 22 1 2 1 2 1 2 23 45 23 45 24 46 24 46 25 47 25 47 25 48 25 48 24 50 24 50 23 50 23 50 -0.0768 179.9799 77.9024 -40.6902 -162.4975 -160.7631 80.6443 -41.163 -77.8938 40.6935 162.4985 160.777 -80.6357 41.1693 64.7129 -57.1426 -179.0038 179.0437 57.1882 -64.673 -60.4986 176.9896 60.9359 54.0101 -68.5017 175.4446 179.0168 56.505 -59.5487 25.319 -94.789 146.6899 -88.9377 150.9543 32.4332 146.9534 26.8455 -91.6757 60.4849 -60.9482 -176.9939 -54.0199 -175.4531 68.5013 -179.0251 59.5417 -56.5039 -25.3284 -146.6976 94.7807 88.926 -32.4432 -150.965 -146.9628 91.668 -26.8538 41.9894 164.7717 -78.4053 165.7663 -71.4514 45.3715 -75.6338 47.1484 163.9714 -41.986 78.451 -164.7887 -165.8548 -45.4177 71.3426 75.6239 -163.939 -47.1787 -61.764 118.3211 62.9918 -116.9231 -179.4203 0.6648 0.0056 121.2093 -119.7248 119.7337 -119.0626 0.0033 -121.2023 0.0014 119.0673 -179.8117 -0.1002 0.1036 179.8151 179.7836 -0.1593 -0.1327 179.9244 0.068 179.0881 -179.6404 -0.6203 -0.0102 -179.953 179.933 -0.0097 -0.2106 -179.9605 -179.2046 1.0455 -98.192 138.3308 21.0628 80.8159 -42.6613 -159.9294 0.1821 179.9325 -179.875 -0.1246 100.0886 -78.8827 -136.3403 44.6884 -19.0698 161.9589 -117.9991 62.0666 118.8789 -61.0555 0.3891 -179.5453 -179.0996 0.6404 -0.114 179.626 179.1729 -1.1369 0.2113 179.9015 -0.0297 179.957 -179.7716 0.2152 -0.1654 179.8836 -179.8558 0.1933 0.0761 -179.9503 -179.9106 0.063 0.0217 -179.9519 179.9725 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 17011 LenP2D= 52641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.99D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00164 0.00332 0.00443 0.00473 0.00523 0.00747 0.00906 0.01476 0.01523 0.01585 0.01734 0.01962 0.02048 0.02076 0.02084 0.02093 0.02096 0.02104 0.02109 0.02111 0.02115 0.02120 0.02124 0.02142 0.02164 0.02241 0.02308 0.02414 0.02663 0.02867 0.03506 0.03825 0.04075 0.04162 0.04363 0.04798 0.04864 0.04959 0.05235 0.05333 0.05412 0.05466 0.05693 0.05803 0.06036 0.06393 0.06701 0.06717 0.06763 0.06878 0.06900 0.07430 0.07855 0.08038 0.08074 0.08285 0.08365 0.09517 0.09836 0.11319 0.13336 0.15310 0.15621 0.15938 0.15975 0.16000 0.16000 0.16001 0.16001 0.16003 0.16007 0.16015 0.16027 0.16059 0.16228 0.16753 0.17422 0.17828 0.20087 0.21999 0.22008 0.22028 0.23126 0.23567 0.23678 0.23730 0.24579 0.24975 0.25046 0.25330 0.25444 0.26252 0.26725 0.26976 0.27321 0.28045 0.28785 0.29045 0.29570 0.30557 0.31046 0.31329 0.31690 0.32018 0.32675 0.32721 0.32781 0.32864 0.33275 0.33325 0.33373 0.33482 0.33491 0.33638 0.33652 0.33720 0.33733 0.33867 0.34111 0.34564 0.34807 0.34880 0.34918 0.34957 0.34999 0.35034 0.35245 0.35821 0.41629 0.41788 0.42050 0.42244 0.44771 0.45351 0.45479 0.45670 0.45980 0.46073 0.46136 0.47410 0.47937 0.49067 0.92703 RFO step: Lambda=-2.14129661D-08. 1 2 0.00159406 0.00000085 0.00000042 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.65007 1.88333 2.36347 2.83489 2.83561 2.79971 2.92497 2.97369 2.08777 2.92635 2.97621 2.08756 2.94762 2.94937 2.88569 2.09636 2.09281 2.08916 2.08915 2.09275 2.95933 2.08757 2.08776 2.08767 2.08742 2.67836 2.67894 2.08782 2.11093 2.08776 2.67479 2.07496 2.66852 2.07353 2.67947 2.90898 2.66835 2.07108 2.06859 2.91597 2.88774 2.08430 2.67651 2.67800 2.67152 2.07305 2.66778 2.06889 2.67049 2.07079 2.67402 2.07089 2.07075 1.90386 1.76520 1.98575 1.98530 1.87705 1.83417 1.91618 1.95704 1.91421 1.96161 1.87389 1.83384 1.91766 1.95574 1.91582 1.96306 1.92486 1.96645 1.87212 1.95552 1.87200 1.86750 1.94488 1.92720 1.88107 1.91164 1.91955 1.87813 1.94571 1.88301 1.92840 1.91755 1.91050 1.87725 1.81170 1.93105 1.94776 1.93901 1.96277 1.87267 1.81204 1.94666 1.93211 1.96219 1.93975 1.87227 2.11303 2.10836 2.06177 1.90398 2.00575 1.90353 1.88301 1.88095 1.88286 2.12550 2.08183 2.07584 2.10617 2.08297 2.09404 2.08037 2.05438 2.14789 2.10459 2.09207 2.08653 2.08796 2.09545 2.09968 1.96959 1.97111 1.88725 1.90191 1.87678 1.85101 2.08455 2.11808 2.08054 2.12205 1.93073 2.23018 2.10425 2.08785 2.09108 2.09860 2.09052 2.09407 2.09470 2.09162 2.09687 2.10088 2.08903 2.09328 2.08738 2.09774 2.09806 0.00662 -3.11395 1.31534 -0.77268 -2.88603 -2.83221 1.36296 -0.75040 -1.31486 0.76994 2.88561 2.83239 -1.36600 0.74967 1.11046 -1.00627 -3.12247 3.11963 1.00290 -1.11330 -1.07752 3.07703 1.03008 0.93042 -1.19821 3.03802 3.12259 0.99395 -1.05300 0.47642 -1.60489 2.59447 -1.55750 2.64438 0.56055 2.55970 0.47839 -1.60544 1.07962 -1.02728 -3.07497 -0.92534 -3.03224 1.20325 -3.11967 1.05662 -0.99108 -0.47040 -2.58738 1.61249 1.55890 -0.55807 -2.64139 -2.55604 1.61017 -0.47315 0.77763 2.91524 -1.30728 2.97703 -1.16855 0.89212 -1.25556 0.88205 2.94272 -0.77975 1.30680 -2.91866 -2.98530 -0.89875 1.15899 1.25350 -2.94313 -0.88540 -1.05102 2.09855 1.13175 -2.00186 -3.10435 0.04523 -0.00340 2.10314 -2.08107 2.07246 -2.10419 -0.00521 -2.11136 -0.00482 2.09416 -3.13094 0.00367 0.00287 3.13748 3.13327 -0.01044 -0.00057 3.13891 -0.00155 3.10554 -3.13619 -0.02909 -0.00304 3.13749 3.14068 -0.00197 -0.00209 -3.12947 -3.10724 0.04857 -1.52835 2.58799 0.54532 1.57731 -0.58953 -2.63221 0.00438 3.13172 -3.13615 -0.00882 2.19205 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0.00003 0.00000 0.00009 -0.00010 0.00002 0.00011 -0.00005 -0.00006 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00009 0.00015 -0.00007 -0.00007 0.00000 -0.00004 -0.00004 0.00003 0.00001 -0.00007 -0.00004 -0.00006 -0.00015 -0.00012 -0.00014 -0.00015 -0.00015 -0.00006 -0.00008 -0.00008 0.00008 0.00006 0.00019 0.00004 0.00002 0.00015 -0.00002 -0.00003 0.00010 0.00020 0.00017 0.00023 0.00017 0.00015 0.00020 0.00019 0.00017 0.00022 0.00004 0.00005 -0.00004 0.00006 0.00008 -0.00001 0.00009 0.00010 0.00001 0.00022 0.00025 0.00029 0.00018 0.00020 0.00025 0.00017 0.00019 0.00024 -0.00001 -0.00003 0.00001 -0.00020 -0.00022 -0.00018 -0.00005 -0.00007 -0.00003 -0.00007 0.00004 -0.00002 -0.00016 -0.00006 -0.00011 -0.00001 0.00010 0.00004 0.00105 0.00140 0.00103 0.00138 0.00088 0.00123 -0.00025 -0.00030 -0.00031 -0.00029 -0.00034 -0.00034 -0.00029 -0.00034 -0.00034 0.00032 0.00029 -0.00003 -0.00005 -0.00031 -0.00038 0.00003 -0.00004 0.00000 0.00016 0.00002 0.00018 -0.00001 -0.00002 0.00007 0.00005 0.00003 -0.00017 -0.00014 -0.00033 0.00065 0.00086 0.00068 0.00081 0.00103 0.00085 -0.00002 0.00017 -0.00001 0.00019 -0.00044 -0.00066 -0.00043 -0.00064 -0.00051 -0.00073 -0.00056 -0.00050 -0.00039 -0.00033 -0.00033 -0.00027 -0.00017 -0.00024 0.00004 -0.00003 0.00022 0.00019 0.00001 -0.00002 -0.00010 -0.00002 -0.00003 0.00005 0.00000 -0.00004 0.00004 -0.00001 0.00011 0.00008 0.00004 0.00001 -0.00007 -0.00004 -0.00002 0.00001 2.64993 1.88330 2.36345 2.83485 2.83556 2.79968 2.92502 2.97374 2.08776 2.92632 2.97624 2.08756 2.94745 2.94947 2.88573 2.09637 2.09282 2.08916 2.08916 2.09275 2.95928 2.08758 2.08776 2.08768 2.08742 2.67834 2.67896 2.08782 2.11093 2.08776 2.67483 2.07496 2.66851 2.07353 2.67945 2.90897 2.66838 2.07108 2.06858 2.91597 2.88781 2.08431 2.67649 2.67804 2.67155 2.07304 2.66776 2.06891 2.67049 2.07079 2.67405 2.07089 2.07075 1.90400 1.76524 1.98580 1.98529 1.87710 1.83411 1.91623 1.95704 1.91422 1.96156 1.87387 1.83386 1.91769 1.95566 1.91586 1.96306 1.92488 1.96667 1.87216 1.95524 1.87201 1.86750 1.94488 1.92717 1.88098 1.91167 1.91969 1.87808 1.94568 1.88315 1.92840 1.91748 1.91046 1.87726 1.81171 1.93100 1.94778 1.93905 1.96279 1.87264 1.81205 1.94661 1.93213 1.96219 1.93980 1.87225 2.11304 2.10832 2.06179 1.90399 2.00574 1.90353 1.88302 1.88093 1.88287 2.12550 2.08182 2.07584 2.10615 2.08297 2.09406 2.08035 2.05432 2.14796 2.10459 2.09208 2.08652 2.08797 2.09545 2.09968 1.96947 1.97131 1.88734 1.90170 1.87681 1.85101 2.08463 2.11798 2.08056 2.12216 1.93068 2.23012 2.10424 2.08788 2.09106 2.09859 2.09049 2.09410 2.09470 2.09160 2.09688 2.10087 2.08905 2.09326 2.08739 2.09776 2.09804 0.00671 -3.11380 1.31527 -0.77275 -2.88603 -2.83225 1.36292 -0.75037 -1.31485 0.76987 2.88557 2.83232 -1.36615 0.74955 1.11032 -1.00642 -3.12262 3.11956 1.00282 -1.11338 -1.07744 3.07709 1.03028 0.93046 -1.19819 3.03817 3.12257 0.99392 -1.05290 0.47662 -1.60471 2.59470 -1.55733 2.64452 0.56075 2.55989 0.47856 -1.60522 1.07966 -1.02723 -3.07501 -0.92528 -3.03216 1.20324 -3.11958 1.05672 -0.99106 -0.47018 -2.58713 1.61278 1.55908 -0.55787 -2.64114 -2.55587 1.61036 -0.47291 0.77762 2.91520 -1.30727 2.97683 -1.16877 0.89194 -1.25561 0.88198 2.94269 -0.77982 1.30683 -2.91868 -2.98546 -0.89880 1.15887 1.25350 -2.94303 -0.88536 -1.04997 2.09995 1.13278 -2.00048 -3.10347 0.04646 -0.00365 2.10283 -2.08137 2.07217 -2.10453 -0.00555 -2.11165 -0.00516 2.09382 -3.13063 0.00396 0.00285 3.13743 3.13296 -0.01082 -0.00054 3.13886 -0.00156 3.10570 -3.13616 -0.02891 -0.00305 3.13746 3.14075 -0.00192 -0.00207 -3.12963 -3.10738 0.04824 -1.52770 2.58886 0.54600 1.57812 -0.58851 -2.63136 0.00436 3.13189 -3.13616 -0.00863 2.19160 -0.95568 -1.88718 1.24872 0.11179 -3.03550 -2.12014 1.04417 1.95970 -1.15917 -0.05596 3.10835 -3.14054 0.00240 0.00662 -3.13363 -3.13953 0.00200 -0.00361 3.13792 -0.00487 3.13731 3.13538 -0.00562 -0.00115 -3.14150 3.14051 0.00016 0.00005 -3.14132 3.14105 -0.00032 0.00294 -3.13887 -3.13989 0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.005754 0.001594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.726901e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 21 21 22 22 23 23 24 24 25 20 49 20 4 5 12 7 9 26 8 10 27 7 8 11 28 29 30 31 32 10 33 34 35 36 13 14 37 38 39 15 40 16 41 17 18 17 42 43 19 20 44 21 22 23 45 24 46 25 47 25 48 50 1.4024 0.9966 1.2507 1.5002 1.5005 1.4815 1.5478 1.5736 1.1048 1.5486 1.5749 1.1047 1.5598 1.5607 1.527 1.1093 1.1075 1.1055 1.1055 1.1074 1.566 1.1047 1.1048 1.1047 1.1046 1.4173 1.4176 1.1048 1.1171 1.1048 1.4154 1.098 1.4121 1.0973 1.4179 1.5394 1.412 1.096 1.0947 1.5431 1.5281 1.103 1.4164 1.4171 1.4137 1.097 1.4117 1.0948 1.4132 1.0958 1.415 1.0959 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 20 4 4 5 3 3 3 7 7 9 3 3 3 8 8 10 7 7 7 8 8 11 4 4 4 6 6 29 5 5 5 6 6 31 4 4 4 10 10 33 5 5 5 9 9 35 6 6 13 3 3 3 37 37 38 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 15 15 15 19 19 20 18 18 21 1 1 2 19 19 23 19 19 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 49 5 12 12 7 9 26 9 26 26 8 10 27 10 27 27 8 11 28 11 28 28 6 29 30 29 30 30 6 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 13 14 14 37 38 39 38 39 39 15 40 40 16 41 41 17 18 18 17 42 42 16 43 43 19 20 44 20 44 44 21 22 22 2 18 18 23 45 45 24 46 46 25 47 47 25 48 48 24 50 50 109.0834 101.1387 113.7751 113.7496 107.5471 105.0904 109.7893 112.1299 109.6759 112.3919 107.3657 105.0714 109.8737 112.0558 109.7683 112.4748 110.2861 112.6695 107.2643 112.0431 107.258 106.9997 111.4334 110.4203 107.7775 109.5289 109.982 107.6091 111.4812 107.8885 110.4893 109.8677 109.4637 107.5585 103.8028 110.6412 111.5983 111.0972 112.4584 107.2959 103.8223 111.5351 110.7017 112.4252 111.1395 107.2733 121.0677 120.7999 118.1309 109.0899 114.921 109.0643 107.8884 107.7702 107.8801 121.7821 119.2798 118.9368 120.6746 119.3454 119.9799 119.1965 117.7071 123.065 120.584 119.8665 119.5494 119.6313 120.0606 120.303 112.8491 112.9361 108.1315 108.9716 107.5316 106.055 119.4357 121.3572 119.2064 121.5843 110.6229 127.7801 120.5646 119.6251 119.8102 120.2407 119.7781 119.9812 120.0175 119.8407 120.1418 120.3716 119.6925 119.9359 119.5983 120.1918 120.21 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 49 49 5 5 5 12 12 12 4 4 4 12 12 12 4 4 4 5 5 5 3 3 3 9 9 9 26 26 26 3 3 3 7 7 7 26 26 26 3 3 3 10 10 10 27 27 27 3 3 3 8 8 8 27 27 27 8 8 8 11 11 11 28 28 28 7 7 7 11 11 11 28 28 28 7 7 8 8 28 28 4 4 4 33 33 33 34 34 34 6 6 14 14 6 6 13 13 11 11 40 40 11 11 41 41 13 13 18 18 13 13 13 17 17 17 14 14 42 42 15 15 20 20 44 44 15 15 19 19 44 44 18 18 22 22 18 18 21 21 19 19 45 45 19 19 46 46 21 21 47 47 22 22 48 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 20 20 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 2 18 7 9 26 7 9 26 8 10 27 8 10 27 37 38 39 37 38 39 6 29 30 6 29 30 6 29 30 10 33 34 10 33 34 10 33 34 6 31 32 6 31 32 6 31 32 9 35 36 9 35 36 9 35 36 4 29 30 4 29 30 4 29 30 5 31 32 5 31 32 5 31 32 13 14 13 14 13 14 5 35 36 5 35 36 5 35 36 15 40 15 40 16 41 16 41 17 18 17 18 17 42 17 42 16 43 16 43 19 20 44 19 20 44 15 43 15 43 21 22 21 22 21 22 1 2 1 2 1 2 23 45 23 45 24 46 24 46 25 47 25 47 25 48 25 48 24 50 24 50 23 50 23 0.3792 -178.4163 75.3634 -44.271 -165.3573 -162.2739 78.0916 -42.9946 -75.3359 44.1145 165.3332 162.2837 -78.2659 42.9528 63.6245 -57.6549 -178.9043 178.7414 57.462 -63.7873 -61.7372 176.3011 59.0194 53.3092 -68.6525 174.0658 178.9111 56.9494 -60.3323 27.2971 -91.9532 148.652 -89.2379 151.5118 32.117 146.6602 27.4099 -91.9849 61.8578 -58.8588 -176.1829 -53.0181 -173.7347 68.9412 -178.7438 60.5397 -56.7845 -26.9522 -148.2459 92.3889 89.3185 -31.9753 -151.3405 -146.4505 92.2558 -27.1094 44.5549 167.0307 -74.9015 170.571 -66.9531 51.1147 -71.9384 50.5375 168.6053 -44.6767 74.8738 -167.2267 -171.045 -51.4944 66.405 71.8205 -168.629 -50.7296 -60.2192 120.2382 64.8446 -114.6979 -177.8661 2.5914 -0.1949 120.5009 -119.2363 118.743 -120.5613 -0.2985 -120.9721 -0.2764 119.9864 -179.3898 0.2101 0.1646 179.7645 179.5231 -0.5983 -0.0326 179.846 -0.089 177.9343 -179.6903 -1.667 -0.1745 179.7647 179.9477 -0.1131 -0.12 -179.3052 -178.0318 2.783 -87.5679 148.2812 31.2445 90.3731 -33.7778 -150.8145 0.2509 179.4341 -179.6884 -0.5052 125.5951 -54.7187 -108.1033 71.5829 6.4344 -173.8795 -121.4431 59.8551 112.3053 -66.3964 -3.1873 178.1109 -179.9297 0.1512 0.3774 -179.5417 -179.8944 0.1039 -0.2076 179.7907 -0.2733 179.7562 179.6456 -0.3249 -0.0659 -179.9923 179.9358 0.0094 -0.0036 -179.9893 179.9668 -0.0188 0.1724 -179.8419 -179.9013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2408999999998 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0.000000 8.469682 9.108110 0.000000 8.307073 8.937142 1.500159 0.000000 8.795581 9.057462 1.500540 2.317721 0.000000 6.948916 7.003062 2.965239 2.567734 2.569834 0.000000 6.947117 7.467349 2.458935 1.547828 2.887939 1.559811 0.000000 7.579710 7.623463 2.456977 2.885033 1.548556 1.560739 2.560666 0.000000 9.521970 9.885334 2.440468 1.573609 2.472109 3.008518 2.589806 3.274781 0.000000 9.812340 9.956843 2.441530 2.470728 1.574943 3.006925 3.273079 2.590389 1.566010 0.000000 5.758741 5.553492 4.284978 3.928407 3.924831 1.527041 2.569222 2.560604 4.488814 4.483903 0.000000 9.677487 10.466419 1.481543 2.497495 2.497452 4.423351 3.795082 3.793723 3.095504 3.097838 5.766518 0.000000 4.513402 4.539197 4.663280 4.537604 4.557182 2.564070 3.160248 3.187955 5.446803 5.455708 1.417325 6.092813 0.000000 6.150162 5.474846 5.510210 4.998238 4.966422 2.560950 3.669540 3.620191 5.241998 5.218192 1.417636 6.978800 2.431702 0.000000 3.542360 3.155323 6.068519 5.920832 5.928086 3.874728 4.487160 4.494975 6.802006 6.804014 2.474977 7.483146 1.415440 2.831613 0.000000 5.481178 4.396827 6.737246 6.274208 6.242323 3.861051 4.851112 4.804062 6.629696 6.606120 2.458930 8.217996 2.806520 1.412120 2.446239 0.000000 4.178912 3.055931 6.980708 6.670915 6.655019 4.380796 5.191139 5.166519 7.309691 7.297125 2.853791 8.444719 2.443764 2.452950 1.417915 1.412029 0.000000 2.410674 2.498233 6.791428 6.821300 6.828617 5.088442 5.478360 5.485408 7.902263 7.904764 3.856387 8.092808 2.529679 4.369046 1.539368 3.882402 2.600355 0.000000 3.416863 3.125536 7.214957 7.530616 7.087706 5.739459 6.337516 5.742346 8.566945 8.306119 4.614396 8.441163 3.355959 5.142324 2.568155 4.670629 3.454948 1.543064 0.000000 1.402354 1.250696 8.162391 8.041472 8.252643 6.319575 6.621067 6.899521 9.114203 9.238954 4.981341 9.468491 3.788408 5.207565 2.557005 4.395903 3.011949 1.528128 2.499878 0.000000 3.986782 4.280931 7.192726 7.727305 7.200185 6.289236 6.726499 6.042469 8.882819 8.577325 5.421492 8.247785 4.118517 6.193946 3.690355 5.924181 4.774009 2.556408 1.416350 3.493274 0.000000 4.367316 3.280795 8.005026 8.329723 7.631149 6.258938 7.124166 6.196815 9.182925 8.761230 5.046882 9.272738 4.043106 5.265990 3.126987 4.602966 3.497536 2.581696 1.417138 3.187663 2.444002 0.000000 5.239609 5.278939 7.951680 8.667669 7.827598 7.226400 7.790262 6.733087 9.750339 9.256919 6.444181 8.904788 5.256923 7.171651 4.873191 6.902353 5.819531 3.864220 2.457843 4.693978 1.413707 2.826815 0.000000 5.530001 4.500594 8.693863 9.208873 8.226636 7.199763 8.135609 6.872374 10.024979 9.428532 6.131278 9.862535 5.196225 6.386066 4.458675 5.805939 4.824733 3.876755 2.452837 4.466165 2.819303 1.411728 2.444316 0.000000 5.903152 5.373013 8.672275 9.366993 8.320680 7.642856 8.439375 7.122778 10.292362 9.664649 6.758334 9.694062 5.718354 7.258620 5.188448 6.855070 5.843871 4.383793 2.840897 5.093824 2.448357 2.452615 1.413164 1.415031 0.000000 8.532549 9.401631 2.143201 1.104801 3.300474 3.522752 2.183552 3.930141 2.240843 3.399964 4.739585 2.639195 5.197412 5.813963 6.527729 7.023104 7.337817 7.306420 8.113559 8.441385 8.235949 9.031581 9.234629 9.950665 10.047176 0.000000 9.373196 9.606868 2.144522 3.300835 1.104690 3.525273 3.933592 2.185298 3.400765 2.242984 4.734040 2.640167 5.228283 5.764189 6.539649 6.971344 7.311608 7.319029 7.360442 8.801003 7.326009 7.841824 7.767546 8.257128 8.223546 4.173865 0.000000 7.788876 7.658785 3.502664 2.876975 2.877971 1.109348 2.165813 2.166538 2.723540 2.720541 2.133789 4.844514 3.441536 2.582543 4.608664 3.992772 4.824031 5.956699 6.623901 7.096620 7.274563 6.997997 8.176577 7.931447 8.479615 3.847455 3.848216 0.000000 7.005195 7.513809 3.432405 2.195090 3.855421 2.194175 1.107468 3.509570 2.913143 3.906314 2.875158 4.641798 3.568208 3.658171 4.718073 4.775997 5.227137 5.788278 6.839989 6.736942 7.364980 7.610658 8.519062 8.731541 9.145745 2.510046 4.938614 2.431125 0.000000 6.156381 6.935439 2.658685 2.159375 3.366341 2.198585 1.105535 2.928183 3.525210 4.114020 2.758310 3.929040 2.810560 4.030883 4.089373 5.002340 5.035051 4.820074 5.701274 5.969932 5.962501 6.653500 7.081879 7.671910 7.865712 2.490383 4.267944 3.081916 1.785909 0.000000 6.941355 7.121960 2.656389 3.361958 2.161467 2.197927 2.926511 1.105529 4.114267 3.526864 2.747699 3.927717 2.843665 3.979249 4.097459 4.949882 5.005195 4.827664 4.943178 6.312119 5.074659 5.514730 5.739039 6.131874 6.236778 4.262113 2.495465 3.081543 3.951082 2.869238 0.000000 8.034877 7.770549 3.431572 3.853989 2.196589 2.194123 3.509144 1.107437 3.911250 2.916741 2.859160 4.642084 3.606259 3.571142 4.726887 4.691498 5.181950 5.795851 5.880578 7.190279 6.279172 6.081207 6.823692 6.642718 6.996006 4.936742 2.512099 2.432009 4.330569 3.951784 1.785303 0.000000 10.429803 10.906994 2.967839 2.218599 3.223701 4.098735 3.494664 4.273160 1.104693 2.217688 5.572634 3.106369 6.483774 6.319523 7.846885 7.703062 8.381739 8.898426 9.573742 10.100174 9.817911 10.235680 10.673329 11.059443 11.267285 2.433145 3.970989 3.808434 3.713293 4.329653 5.051991 4.903196 0.000000 9.446653 9.672804 3.363825 2.230850 3.252455 2.972591 2.680841 3.657809 1.104794 2.234907 4.286896 4.172033 5.408207 4.782286 6.666904 6.157878 6.984028 7.894855 8.676996 8.995896 9.156559 9.224567 10.094625 10.156588 10.565395 2.817236 4.244982 2.379960 2.621764 3.749723 4.582258 4.166745 1.779499 0.000000 9.888525 9.780119 3.362659 3.247380 2.231199 2.965358 3.650262 2.679053 2.234455 1.104745 4.274128 4.173870 5.417065 4.737607 6.665115 6.114313 6.959012 7.893747 8.272619 9.184713 8.692020 8.565332 9.347891 9.231177 9.605319 4.240812 2.820259 2.370362 4.155621 4.576736 3.749190 2.624579 2.977247 2.409494 0.000000 10.829858 11.005541 2.973337 3.226366 2.220493 4.097454 4.273916 3.495288 2.218165 1.104613 5.566921 3.115088 6.496234 6.288880 7.850431 7.671683 8.365251 8.903385 9.222434 10.271042 9.401868 9.663445 9.991449 10.239266 10.397265 3.975165 2.435804 3.804254 4.899870 5.054915 4.332970 3.715371 2.362021 2.974965 1.779137 0.000000 9.603239 10.619479 2.118086 2.773503 3.439856 4.963858 4.026424 4.557804 3.642133 4.010091 6.217941 1.104829 6.407041 7.479211 7.761130 8.665710 8.797146 8.253011 8.701133 9.554652 8.441269 9.660770 9.174016 10.307758 10.085904 2.469458 3.682598 5.462447 4.756377 3.973343 4.571667 5.509755 3.522020 4.644434 5.088621 4.085453 0.000000 10.608166 11.303931 2.199426 2.821553 2.819918 4.861577 4.293600 4.291903 2.846591 2.848252 6.317553 1.117053 6.840047 7.404323 8.251540 8.720993 9.100376 8.986839 9.364232 10.352882 9.247435 10.122872 9.892478 10.716388 10.610588 2.947215 2.945025 5.044343 5.008382 4.657425 4.655942 5.008694 2.535171 3.938816 3.941149 2.542954 1.796282 0.000000 9.930515 10.695917 2.117733 3.439522 2.774217 4.964340 4.559168 4.025650 4.009297 3.646845 6.215441 1.104793 6.416349 7.462416 7.763891 8.647247 8.786699 8.255716 8.407594 9.690407 8.071890 9.203720 8.570160 9.644807 9.350420 3.680749 2.471928 5.463082 5.509780 4.573120 3.972764 4.757278 4.078134 5.088885 4.649530 3.533427 1.785014 1.796159 0.000000 4.562887 5.032301 4.104019 4.195864 4.241473 2.764652 3.004959 3.071016 5.334674 5.357520 2.176400 5.439185 1.098022 3.428356 2.170966 3.904514 3.434435 2.692816 3.370481 4.079143 3.753281 4.320606 4.899954 5.345404 5.594501 4.759703 4.832354 3.818846 3.625018 2.351249 2.443237 3.714544 6.298375 5.499105 5.528365 6.329604 5.665263 6.301917 5.689606 0.000000 7.205550 6.482094 5.676648 5.043439 4.996802 2.760258 3.901803 3.834472 4.955384 4.919657 2.176768 7.089373 3.428040 1.097264 3.928869 2.178670 3.445003 5.466177 6.200874 6.276318 7.230628 6.244675 8.154283 7.293433 8.185165 5.894912 5.822276 2.314692 3.778571 4.517477 4.451312 3.658084 5.993170 4.342463 4.275643 5.946880 7.658847 7.353219 7.635244 4.337592 0.000000 6.172266 4.808563 7.673947 7.138116 7.095597 4.736090 5.751594 5.692256 7.333803 7.302456 3.449044 9.147417 3.902481 2.176377 3.437962 1.095968 2.172874 4.769264 5.498608 5.054589 6.817637 5.233114 7.731148 6.375633 7.543021 7.891994 7.822109 4.669923 5.567354 5.997511 5.932535 5.460080 8.386853 6.749436 6.692838 8.344156 9.625274 9.578368 9.600504 5.000478 2.506191 0.000000 3.969200 2.327702 8.044704 7.743165 7.728091 5.475423 6.249268 6.226696 8.396407 8.384255 3.948401 9.500321 3.438535 3.444773 2.182593 2.179887 1.094653 2.827460 3.567407 2.713181 4.965405 3.398251 5.946168 4.713029 5.845801 8.376751 8.351482 5.896095 6.237718 6.038525 6.011010 6.195586 9.464837 8.045004 8.020751 9.448570 9.827254 10.178992 9.816849 4.340704 4.348302 2.504892 0.000000 2.341676 3.309349 6.321403 6.378434 6.586152 5.025747 5.123635 5.402985 7.613606 7.730809 4.023283 7.533228 2.622649 4.807853 2.154745 4.572574 3.426519 1.102962 2.150099 2.117537 2.580957 3.453702 3.992363 4.601414 4.820697 6.734974 7.086331 5.994821 5.471431 4.297853 4.664168 5.905133 8.540847 7.698942 7.871765 8.700305 7.571500 8.483667 7.705105 2.375327 5.881628 5.537869 3.791258 0.000000 3.802857 4.675551 6.843440 7.370679 7.075559 6.256283 6.439112 6.058844 8.654352 8.485592 5.527422 7.812359 4.170229 6.463465 3.937389 6.322454 5.188822 2.744847 2.178436 3.671464 1.097008 3.438276 2.178058 3.916299 3.440968 7.750824 7.239400 7.308139 7.074583 5.553024 5.049703 6.478566 9.524276 8.984672 8.728755 9.295408 7.875248 8.860221 7.661322 3.575447 7.502732 7.286171 5.469644 2.306383 0.000000 4.488339 2.906127 8.290944 8.455483 7.834545 6.200309 7.158076 6.327058 9.192424 8.810561 4.854931 9.638866 4.036216 4.781861 2.946129 3.905423 2.857160 2.788151 2.178980 3.142282 3.437137 1.094807 3.921619 2.176298 3.443387 9.191048 8.140073 6.809441 7.522211 6.806021 5.809406 6.130307 10.274515 9.105974 8.500440 9.757655 10.060844 10.420867 9.664291 4.573523 5.715166 4.376277 2.575520 3.832804 4.344032 0.000000 5.912352 6.226748 8.193120 9.031719 8.166464 7.843497 8.292374 7.230159 10.171069 9.663712 7.211290 8.995697 6.022089 8.054612 5.781530 7.884306 6.820646 4.733198 3.447801 5.558924 2.177398 3.922614 1.095812 3.439732 2.180146 9.535205 8.008490 8.833450 9.081313 7.527199 6.178346 7.385213 11.030592 10.612864 9.851884 10.322851 9.209666 10.014436 8.562222 5.507338 9.022468 8.751750 6.990029 4.663683 2.504333 5.017421 0.000000 6.367706 5.025927 9.441678 9.941659 8.838929 7.802906 8.865706 7.462146 10.638292 9.957058 6.711837 10.627184 5.930786 6.780998 5.155548 6.117606 5.265487 4.754033 3.443231 5.216979 3.915163 2.174066 3.438095 1.095866 2.179658 10.743149 8.838752 8.429790 9.436793 8.496580 6.818865 7.088103 11.690454 10.720706 9.656888 10.748507 11.142299 11.425422 10.400169 6.203383 7.603104 6.529240 5.051439 5.575489 5.012156 2.501656 4.346930 0.000000 0.996616 2.386458 9.421286 9.195520 9.743587 7.811572 7.807591 8.507824 10.384607 10.715298 6.570255 10.635335 5.390492 6.823002 4.326393 6.021492 4.731976 3.280587 4.186319 1.968177 4.787024 4.958931 5.942936 6.077372 6.510009 9.394616 10.342048 8.599692 7.781471 7.047480 7.902600 8.933684 11.289579 10.251863 10.757994 11.747990 10.540547 11.553875 10.911109 5.519472 7.850590 6.583735 4.327348 3.331877 4.661894 4.975298 6.612953 6.829020 0.000000 6.936118 6.368109 9.404035 10.198306 8.991799 8.516556 9.354212 7.866174 11.080234 10.349220 7.705600 10.345833 6.728430 8.191613 6.250267 7.810132 6.857196 5.479575 3.936688 6.153277 3.442523 3.445344 2.180665 2.182541 1.095793 10.899076 8.780940 9.327526 10.107409 8.803409 6.983803 7.666317 12.035453 11.398639 10.282625 11.012495 10.773217 11.246317 9.908905 6.579964 9.071624 8.454162 6.837389 5.893800 4.347218 4.348002 2.514487 2.513273 7.502961 0.000000 0.3553739 0.1110604 0.1002279 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= 293 293 293 293 293 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 16897 LenP2D= 52233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.44D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1056.65823885473 -1056.73710718309 -0.078868328362 -1057.00880623189 -0.271699048794 -1055.86203500640 1.146771225485 -1056.98502905096 -1.122994044555 -1057.11949896845 -0.134469917496 -1057.11994154763 -0.000442579180 -1057.12026255836 -0.000321010722 -1057.12031663684 -0.000054078484 -1057.12032141623 -0.000004779389 -1057.12073022466 -0.000408808436 -1057.12074083493 -0.000010610266 -1057.12073967246 0.000001162472 -1057.12074101136 -0.000001338898 -1057.12074104825 -0.000000036895 -1057.12074105027 -0.000000002014 -1057.12074105072 -0.000000000456 -1057.12074105076 -0.000000000039 -1057.12074105078 -0.000000000025 -1057.12074105 19 1.052627315634e+03 -6.724400629996e+03 2.482916671640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 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. 9.43309969e-01 -2.98226540e-01 8.88508210e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008934049 -0.001258172 0.029288783 -0.041218424 0.032042088 -0.046807204 0.011196705 -0.004880461 0.002394483 -0.007124970 -0.000047313 0.002160081 -0.007425949 0.000123977 0.002408117 0.003661191 0.002463597 -0.004741854 0.002577647 0.001353455 0.008471673 -0.000436737 -0.008623621 0.001048322 0.005698993 0.005128346 0.002085940 0.003227519 -0.004874548 -0.005003822 0.012720078 0.000390232 -0.006026134 -0.010916019 0.001141383 0.002505383 0.000966061 -0.000442087 0.000292193 0.001243423 0.001752713 -0.002986236 0.000344756 0.000407459 0.006581514 -0.003357013 0.006039461 -0.008028072 -0.008737004 0.003725654 -0.004303184 0.007127763 -0.003514798 0.014287682 0.000843740 0.001986270 0.005654925 0.031539801 -0.024908476 0.034944531 0.002780690 -0.001185489 0.002669323 -0.003244018 0.008156226 -0.005092892 0.003098317 -0.009909683 0.002678349 -0.006813575 0.001561367 -0.006398871 -0.005417230 -0.008326491 -0.003813360 -0.002655482 -0.003563623 -0.001075098 -0.000968308 0.002826366 0.003466413 -0.005334281 -0.001655962 0.004305643 0.000313790 0.003136560 -0.001613190 0.002235430 -0.001332633 -0.001199732 0.002800517 0.000704546 0.000226332 -0.000386759 0.000506158 -0.003399780 0.002695653 -0.000710414 0.001392892 -0.000977320 0.003563382 -0.000935167 -0.001778438 0.000204830 -0.003358547 0.002355088 -0.001960140 0.000511012 0.000748515 0.001165527 0.001737277 0.009130297 0.000372928 -0.003888439 -0.000132936 -0.002152606 -0.000642402 -0.000184476 -0.002153981 0.004072068 0.005007025 0.000899335 -0.003038316 -0.001292888 0.002706800 -0.003382525 -0.000805865 0.001056919 0.000213509 -0.008727747 0.005552211 -0.013938339 0.003704624 0.000250774 0.003950272 -0.000712014 0.000448362 0.000212378 0.001008420 -0.004537479 0.001421022 -0.003407485 0.000507338 -0.002973502 -0.001279850 0.000085756 -0.004592534 -0.002625301 -0.004222042 -0.001740916 0.046807204 0.008726834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1057.13301967079 -1057.13304201421 -0.000022343418 -1057.13304183158 0.000000182634 -1057.13304216236 -0.000000330782 -1057.13304218666 -0.000000024302 -1057.13304219594 -0.000000009277 -1057.13304219673 -0.000000000791 -1057.13304219671 0.000000000020 -1057.13304219671 -0.000000000003 -1057.13304220 9 1.051686120604e+03 -6.674433209204e+03 2.458471893612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 402653184 MDV= 402467875 LenX= 402467875 LenY= 402377434 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814237 -18.770237 -13.978962 -10.041059 -9.932685 -9.921342 -9.918370 -9.918299 -9.918093 -9.908367 -9.906737 -9.906427 -9.905851 -9.905799 -9.905171 -9.902367 -9.902172 -9.901469 -9.898855 -9.898466 -9.896433 -9.889268 -9.889178 -9.885250 -9.884506 -1.019992 -0.939644 -0.846668 -0.788905 -0.774322 -0.737467 -0.719835 -0.688463 -0.679573 -0.674208 -0.671308 -0.656993 -0.643982 -0.610325 -0.572376 -0.570302 -0.560430 -0.547114 -0.539723 -0.523598 -0.508802 -0.506598 -0.467404 -0.465035 -0.457077 -0.443844 -0.438737 -0.422618 -0.417213 -0.412472 -0.407309 -0.397462 -0.393189 -0.388060 -0.387394 -0.381870 -0.372824 -0.364421 -0.358844 -0.356778 -0.352220 -0.351939 -0.343784 -0.342490 -0.337944 -0.333198 -0.322613 -0.314395 -0.312315 -0.306074 -0.303523 -0.299272 -0.293014 -0.285466 -0.278598 -0.275777 -0.272077 -0.263384 -0.259442 -0.240573 -0.225875 -0.221938 -0.214227 -0.210647 -0.160251 -0.061860 -0.041423 -0.037086 -0.032557 -0.021006 0.037928 0.070304 0.082102 0.089061 0.090729 0.096215 0.097356 0.098928 0.103272 0.107447 0.114091 0.119063 0.121112 0.125479 0.131990 0.133906 0.135740 0.139788 0.141038 0.143872 0.152430 0.156153 0.158093 0.163284 0.166701 0.170661 0.178227 0.181700 0.187825 0.191208 0.193440 0.197169 0.202411 0.209720 0.210972 0.215353 0.221515 0.226748 0.231318 0.232339 0.240832 0.241216 0.248895 0.254600 0.262696 0.269622 0.270248 0.277332 0.283266 0.286036 0.291525 0.298222 0.299061 0.301202 0.307613 0.313793 0.313873 0.319152 0.322589 0.324597 0.339375 0.342065 0.343530 0.348349 0.350542 0.357115 0.362027 0.366978 0.370020 0.378699 0.378920 0.385508 0.388538 0.397088 0.399538 0.406516 0.412628 0.417710 0.420521 0.425492 0.431940 0.435266 0.438045 0.443483 0.445205 0.447411 0.457403 0.461145 0.463148 0.472117 0.478086 0.483249 0.490732 0.494441 0.497381 0.502872 0.514321 0.522611 0.533474 0.548148 0.554841 0.560467 0.568805 0.583966 0.589478 0.604259 0.604440 0.619375 0.624253 0.624787 0.641175 0.647721 0.660557 0.664883 0.673768 0.689009 0.694374 0.702982 0.721017 0.732616 0.736644 0.742054 0.770335 0.792178 0.813156 0.826600 0.832423 0.857792 0.865838 0.871459 0.878324 0.896640 0.908292 0.918785 0.928961 0.936581 0.940897 0.943049 0.965142 0.979860 0.987557 0.996943 1.012252 1.017598 1.023070 1.037208 1.043531 1.046979 1.052195 1.064728 1.093459 1.096848 1.107534 1.121869 1.135819 1.138161 1.156476 1.187207 1.191423 1.202478 1.204675 1.218380 1.242596 1.245471 1.262130 1.269270 1.313007 1.322582 1.336874 1.345693 1.376653 1.400823 1.423337 1.504397 1.517023 1.523601 1.538508 1.561616 1.633396 1.727895 22.294060 22.386037 22.453803 22.501146 22.556394 22.558723 22.576180 22.586356 22.590951 22.602618 22.617369 22.652656 22.667057 22.685838 22.688423 22.695671 22.697663 22.703247 22.734902 22.746984 22.780615 22.812323 31.560558 41.451623 41.539008 29.115992 29.116902 22.048872 15.956788 15.954767 15.955298 15.954894 15.958719 15.958798 15.954368 15.955134 15.955518 15.957386 15.956195 15.955866 15.954320 15.957205 15.955221 15.954451 15.952873 15.954104 15.958478 15.957353 15.956574 15.956584 2.510554 2.856530 1.598525 1.470069 1.485267 1.481964 1.487215 1.502901 1.433600 1.603830 1.630135 1.548718 1.671042 1.476721 1.407228 1.774711 1.441992 1.458062 1.481808 1.432293 1.337731 1.522851 1.343502 1.022760 1.197152 1.352938 1.307129 1.151844 1.668769 1.547170 1.611531 1.318998 1.241996 1.178193 1.277572 1.335771 1.191220 1.299861 1.208668 1.354134 1.381445 1.253009 1.484255 1.190674 1.697522 1.123529 1.160418 1.244377 1.247590 1.343015 1.326595 1.348994 1.432605 1.277918 2.383238 1.383576 1.267590 1.362612 1.405285 2.060554 1.156529 1.521452 1.231896 1.254908 1.767865 2.106225 1.446327 1.481753 1.425908 1.639263 1.576943 1.156558 1.271449 1.406044 1.072058 1.526354 1.225807 1.245296 1.206208 1.252792 1.402069 1.348782 1.951354 1.168753 1.283597 1.202724 1.237454 1.356403 1.266180 1.185138 1.172926 1.311009 1.331287 1.276275 1.273241 1.324181 1.238770 1.549251 1.380038 1.283687 1.374791 1.197391 1.471832 1.462601 1.391176 1.146994 1.623884 1.269431 1.297110 1.175193 1.441528 1.459298 1.652870 1.316982 1.394769 1.423178 1.319983 1.376144 1.561758 1.390593 1.676764 1.445517 1.477614 1.298428 1.651622 1.636331 1.655042 1.521231 1.422569 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0.25772 0.51589 0.25857 0.47291 0.15068 0.51589 0.25568 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.410835 -0.236370 -0.061046 -0.137712 -0.139380 -0.236816 -0.495342 -0.492645 -0.482893 -0.482846 0.574683 -0.648384 -0.607945 -0.507204 0.473203 -0.234960 -0.410530 -0.506876 0.491985 0.167714 -0.430852 -0.352921 -0.225628 -0.226965 -0.243679 0.227240 0.227964 0.221215 0.211400 0.226927 0.232054 0.211359 0.230805 0.212578 0.212525 0.231028 0.226377 0.194432 0.226948 0.238840 0.234932 0.223217 0.280606 0.253116 0.231753 0.252364 0.226180 0.225539 0.376412 0.228433 0.00000 8.72068797e-01 -3.47938201e-01 1.30825938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2166 -0.8844 0.3325 2.4095 -139.6346 -142.0717 -140.3062 2.7399 -3.9644 0.8803 1.0362 -1.4009 0.3646 2.7399 -3.9644 0.8803 36.1013 -24.0496 -0.7224 -36.5392 -29.8944 19.0996 -40.1431 17.4723 8.5909 -24.9262 -10868.1640 -2587.4920 -1402.9070 221.7988 162.1470 274.8864 123.0162 127.9726 110.9840 -2091.7908 -1876.8567 -586.7523 187.7253 -36.0429 24.7503 0 -1057.1330422 5.096E-9 1.061E-5 0.7704243,-1.0415177,0.2710934,2.0370492,-2.9474152,0.6544736 C01 [X(C22H25N1O2)] 0.8720688 -0.3479382 0.1308259 @ 0.000000495 -0.000006127 -0.000020793 0.000019662 -0.000021888 0.000001689 0.000000833 0.000001727 -0.000008818 -0.000004196 -0.000001036 0.000018461 -0.000006812 -0.000000409 0.000003359 0.000032709 0.000029093 0.000035858 -0.000020336 -0.000010635 -0.000033347 -0.000002170 -0.000022986 -0.000004833 -0.000001736 -0.000006303 -0.000015180 0.000008209 0.000007059 0.000008010 -0.000014870 -0.000001558 0.000003642 0.000002352 -0.000001773 -0.000000108 0.000015233 -0.000005087 -0.000000830 -0.000002655 -0.000007339 -0.000012488 -0.000030893 -0.000015514 -0.000014753 0.000006646 0.000001597 -0.000007801 0.000001381 0.000008523 0.000024190 0.000030674 -0.000001337 0.000006910 0.000026309 0.000006455 0.000000397 -0.000041895 0.000034457 0.000012449 -0.000006594 0.000010868 0.000001238 -0.000018739 -0.000005888 -0.000004756 0.000004785 -0.000003821 0.000006063 0.000003025 0.000001074 0.000000057 -0.000006364 -0.000004180 -0.000000783 0.000000926 0.000000850 -0.000003662 0.000001843 0.000000302 -0.000000157 -0.000000724 0.000002896 -0.000002939 0.000001346 0.000000517 0.000002064 0.000006600 0.000001056 0.000005810 -0.000006429 0.000004312 -0.000000089 0.000000676 0.000001895 -0.000000384 0.000001529 0.000000681 0.000002552 0.000001994 0.000000793 -0.000001022 -0.000003979 0.000000878 -0.000003812 -0.000000627 -0.000000531 -0.000005934 -0.000000140 0.000000148 -0.000001513 0.000000996 0.000001246 -0.000002875 -0.000001038 0.000000074 -0.000001328 0.000000733 0.000000483 0.000002286 0.000001060 0.000003195 0.000002447 -0.000002240 0.000002573 0.000002456 -0.000004422 -0.000008466 -0.000004258 -0.000004656 0.000003940 0.000008415 0.000003704 -0.000004531 0.000000592 0.000004353 0.000007678 -0.000004220 0.000001884 -0.000000763 0.000002790 -0.000001982 -0.000000982 0.000001017 0.000005227 -0.000003787 0.000004802 -0.000001685 0.000000572 -0.000000867 310.2408999999998 AuxInfo=1/0/N:12,25,23,24,16,21,22,14,17,9,10,13,7,8,19,11,15,6,4,5,18,20,3,1,2/E:(3,4)(6,7)(10,11)(13,14)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,22.3,25.1/rA:50OO1NCCCCCCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s5s9;s6;s3;s11;s11;s13;s14;s15s16;s15;s18;s1s2s18;s19;s19;s21;s22;s23s24;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s21;s22;s23;s24;s1;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000197078 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:12,25,23,24,16,21,22,14,17,9,10,13,7,8,19,11,15,6,4,5,18,20,3,1,2/E:(3,4)(6,7)(10,11)(13,14)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,22.3,25.1/rA:50OO1NCCCCCCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s5s9;s6;s3;s11;s11;s13;s14;s15s16;s15;s18;s1s2s18;s19;s19;s21;s22;s23s24;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s21;s22;s23;s24;s1;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28922.inp" -scrdir="/scratch/" chk=000197078-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 000197078 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000434 0.000099 0.074364 0.024432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.550879e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2107.1421501270 300 700 300 90 90 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:12,25,23,24,16,21,22,14,17,9,10,13,7,8,19,11,15,6,4,5,18,20,3,1,2/E:(3,4)(6,7)(10,11)(13,14)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,22.3,25.1/rA:50OO1NCCCCCCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s5s9;s6;s3;s11;s11;s13;s14;s15s16;s15;s18;s1s2s18;s19;s19;s21;s22;s23s24;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s21;s22;s23;s24;s1;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316911 0.000000 8.469682 9.108110 0.000000 8.307073 8.937142 1.500159 0.000000 8.795581 9.057462 1.500540 2.317721 0.000000 6.948915 7.003062 2.965239 2.567734 2.569834 0.000000 6.947117 7.467348 2.458935 1.547828 2.887939 1.559811 0.000000 7.579710 7.623463 2.456977 2.885033 1.548556 1.560739 2.560666 0.000000 9.521969 9.885334 2.440467 1.573609 2.472108 3.008518 2.589806 3.274781 0.000000 9.812340 9.956843 2.441530 2.470729 1.574943 3.006926 3.273079 2.590389 1.566010 0.000000 5.758741 5.553492 4.284978 3.928407 3.924831 1.527040 2.569222 2.560603 4.488813 4.483903 0.000000 9.677487 10.466419 1.481543 2.497495 2.497452 4.423352 3.795083 3.793723 3.095504 3.097839 5.766518 0.000000 4.513402 4.539197 4.663280 4.537604 4.557182 2.564070 3.160248 3.187955 5.446802 5.455708 1.417326 6.092813 0.000000 6.150161 5.474845 5.510211 4.998238 4.966422 2.560950 3.669540 3.620191 5.241998 5.218192 1.417636 6.978800 2.431702 0.000000 3.542360 3.155323 6.068519 5.920831 5.928086 3.874727 4.487160 4.494975 6.802005 6.804014 2.474977 7.483146 1.415440 2.831613 0.000000 5.481178 4.396826 6.737247 6.274209 6.242323 3.861052 4.851113 4.804062 6.629696 6.606120 2.458930 8.217997 2.806520 1.412120 2.446239 0.000000 4.178912 3.055931 6.980709 6.670915 6.655019 4.380796 5.191139 5.166519 7.309691 7.297124 2.853792 8.444720 2.443764 2.452949 1.417915 1.412028 0.000000 2.410674 2.498233 6.791429 6.821300 6.828617 5.088441 5.478360 5.485408 7.902263 7.904764 3.856388 8.092809 2.529679 4.369045 1.539369 3.882402 2.600355 0.000000 3.416863 3.125535 7.214957 7.530616 7.087706 5.739458 6.337515 5.742347 8.566944 8.306119 4.614396 8.441163 3.355958 5.142323 2.568154 4.670629 3.454948 1.543063 0.000000 1.402354 1.250695 8.162392 8.041472 8.252644 6.319575 6.621067 6.899521 9.114203 9.238954 4.981342 9.468492 3.788409 5.207565 2.557006 4.395903 3.011949 1.528128 2.499878 0.000000 3.986782 4.280931 7.192725 7.727304 7.200185 6.289235 6.726498 6.042469 8.882818 8.577325 5.421492 8.247784 4.118517 6.193945 3.690354 5.924181 4.774009 2.556408 1.416351 3.493274 0.000000 4.367316 3.280795 8.005026 8.329722 7.631149 6.258937 7.124166 6.196815 9.182925 8.761230 5.046882 9.272738 4.043106 5.265989 3.126987 4.602966 3.497536 2.581696 1.417137 3.187663 2.444002 0.000000 5.239609 5.278939 7.951680 8.667669 7.827598 7.226400 7.790262 6.733088 9.750338 9.256919 6.444182 8.904788 5.256923 7.171651 4.873191 6.902353 5.819532 3.864220 2.457844 4.693978 1.413707 2.826815 0.000000 5.530001 4.500595 8.693864 9.208873 8.226637 7.199763 8.135609 6.872375 10.024979 9.428532 6.131279 9.862535 5.196225 6.386066 4.458676 5.805939 4.824734 3.876755 2.452838 4.466165 2.819304 1.411729 2.444316 0.000000 5.903152 5.373013 8.672275 9.366993 8.320681 7.642856 8.439375 7.122778 10.292361 9.664649 6.758334 9.694062 5.718354 7.258619 5.188448 6.855070 5.843871 4.383793 2.840898 5.093824 2.448357 2.452615 1.413164 1.415030 0.000000 8.532549 9.401631 2.143202 1.104802 3.300474 3.522752 2.183552 3.930141 2.240843 3.399965 4.739585 2.639196 5.197412 5.813964 6.527729 7.023104 7.337817 7.306421 8.113559 8.441385 8.235949 9.031581 9.234630 9.950666 10.047176 0.000000 9.373196 9.606868 2.144522 3.300835 1.104691 3.525273 3.933592 2.185299 3.400764 2.242984 4.734040 2.640167 5.228283 5.764189 6.539649 6.971345 7.311608 7.319029 7.360442 8.801004 7.326009 7.841825 7.767547 8.257129 8.223546 4.173865 0.000000 7.788876 7.658784 3.502664 2.876975 2.877971 1.109348 2.165813 2.166537 2.723540 2.720541 2.133788 4.844515 3.441536 2.582543 4.608663 3.992772 4.824031 5.956699 6.623901 7.096620 7.274562 6.997997 8.176577 7.931447 8.479615 3.847456 3.848217 0.000000 7.005194 7.513808 3.432405 2.195090 3.855420 2.194174 1.107468 3.509569 2.913143 3.906314 2.875157 4.641799 3.568208 3.658171 4.718073 4.775997 5.227137 5.788277 6.839988 6.736942 7.364979 7.610658 8.519062 8.731541 9.145744 2.510047 4.938614 2.431125 0.000000 6.156380 6.935439 2.658685 2.159375 3.366341 2.198585 1.105535 2.928183 3.525209 4.114021 2.758311 3.929040 2.810560 4.030884 4.089372 5.002340 5.035052 4.820075 5.701274 5.969933 5.962500 6.653499 7.081879 7.671911 7.865712 2.490383 4.267945 3.081917 1.785909 0.000000 6.941354 7.121959 2.656390 3.361958 2.161467 2.197927 2.926511 1.105529 4.114266 3.526864 2.747698 3.927717 2.843664 3.979249 4.097459 4.949882 5.005195 4.827664 4.943178 6.312119 5.074658 5.514729 5.739039 6.131874 6.236778 4.262113 2.495466 3.081543 3.951081 2.869238 0.000000 8.034876 7.770549 3.431572 3.853988 2.196589 2.194122 3.509144 1.107436 3.911249 2.916741 2.859159 4.642084 3.606259 3.571142 4.726887 4.691499 5.181950 5.795851 5.880578 7.190279 6.279171 6.081208 6.823693 6.642719 6.996006 4.936742 2.512100 2.432009 4.330569 3.951784 1.785303 0.000000 10.429803 10.906994 2.967839 2.218599 3.223701 4.098735 3.494664 4.273160 1.104693 2.217688 5.572633 3.106370 6.483774 6.319523 7.846884 7.703062 8.381738 8.898426 9.573742 10.100174 9.817911 10.235679 10.673330 11.059443 11.267285 2.433145 3.970989 3.808434 3.713293 4.329653 5.051990 4.903196 0.000000 9.446653 9.672804 3.363825 2.230851 3.252455 2.972591 2.680841 3.657809 1.104794 2.234907 4.286895 4.172034 5.408207 4.782286 6.666904 6.157878 6.984027 7.894855 8.676996 8.995896 9.156558 9.224567 10.094626 10.156588 10.565395 2.817236 4.244983 2.379960 2.621764 3.749723 4.582258 4.166744 1.779499 0.000000 9.888525 9.780118 3.362659 3.247381 2.231199 2.965359 3.650262 2.679053 2.234455 1.104745 4.274128 4.173871 5.417065 4.737607 6.665115 6.114313 6.959012 7.893747 8.272618 9.184713 8.692019 8.565332 9.347891 9.231177 9.605319 4.240812 2.820260 2.370362 4.155621 4.576736 3.749189 2.624579 2.977247 2.409494 0.000000 10.829857 11.005540 2.973337 3.226366 2.220493 4.097454 4.273915 3.495287 2.218164 1.104613 5.566920 3.115089 6.496234 6.288880 7.850430 7.671683 8.365251 8.903385 9.222434 10.271042 9.401867 9.663445 9.991449 10.239266 10.397265 3.975165 2.435804 3.804254 4.899870 5.054914 4.332970 3.715370 2.362020 2.974965 1.779137 0.000000 9.603239 10.619480 2.118086 2.773503 3.439856 4.963858 4.026424 4.557804 3.642133 4.010091 6.217941 1.104828 6.407041 7.479211 7.761130 8.665710 8.797146 8.253011 8.701133 9.554653 8.441268 9.660770 9.174016 10.307759 10.085905 2.469458 3.682597 5.462448 4.756378 3.973343 4.571667 5.509755 3.522021 4.644434 5.088621 4.085453 0.000000 10.608166 11.303931 2.199426 2.821554 2.819918 4.861578 4.293600 4.291903 2.846591 2.848252 6.317553 1.117054 6.840047 7.404323 8.251540 8.720993 9.100376 8.986840 9.364232 10.352883 9.247435 10.122872 9.892478 10.716389 10.610588 2.947215 2.945024 5.044344 5.008382 4.657425 4.655942 5.008694 2.535171 3.938816 3.941149 2.542953 1.796283 0.000000 9.930515 10.695917 2.117733 3.439522 2.774218 4.964340 4.559168 4.025650 4.009297 3.646846 6.215441 1.104793 6.416349 7.462417 7.763891 8.647248 8.786699 8.255716 8.407594 9.690407 8.071890 9.203720 8.570160 9.644808 9.350420 3.680750 2.471928 5.463083 5.509780 4.573120 3.972764 4.757279 4.078134 5.088886 4.649531 3.533427 1.785014 1.796160 0.000000 4.562887 5.032301 4.104019 4.195864 4.241473 2.764652 3.004959 3.071016 5.334674 5.357520 2.176400 5.439186 1.098022 3.428356 2.170966 3.904515 3.434435 2.692816 3.370481 4.079144 3.753280 4.320605 4.899954 5.345404 5.594501 4.759703 4.832354 3.818847 3.625018 2.351249 2.443237 3.714544 6.298374 5.499105 5.528366 6.329604 5.665264 6.301917 5.689606 0.000000 7.205549 6.482093 5.676648 5.043439 4.996801 2.760257 3.901803 3.834471 4.955383 4.919657 2.176767 7.089373 3.428039 1.097264 3.928868 2.178670 3.445002 5.466176 6.200873 6.276317 7.230627 6.244674 8.154282 7.293432 8.185165 5.894912 5.822276 2.314692 3.778571 4.517477 4.451311 3.658083 5.993170 4.342463 4.275643 5.946879 7.658847 7.353219 7.635244 4.337592 0.000000 6.172266 4.808563 7.673947 7.138116 7.095596 4.736090 5.751594 5.692255 7.333802 7.302456 3.449045 9.147417 3.902481 2.176377 3.437962 1.095967 2.172874 4.769265 5.498608 5.054590 6.817638 5.233114 7.731148 6.375633 7.543020 7.891995 7.822109 4.669922 5.567353 5.997511 5.932535 5.460080 8.386853 6.749436 6.692838 8.344155 9.625274 9.578368 9.600504 5.000479 2.506191 0.000000 3.969200 2.327701 8.044705 7.743165 7.728091 5.475424 6.249268 6.226696 8.396407 8.384255 3.948402 9.500322 3.438535 3.444772 2.182594 2.179887 1.094653 2.827461 3.567407 2.713181 4.965406 3.398251 5.946168 4.713029 5.845801 8.376752 8.351483 5.896095 6.237718 6.038525 6.011010 6.195587 9.464837 8.045004 8.020751 9.448570 9.827255 10.178993 9.816849 4.340705 4.348302 2.504892 0.000000 2.341675 3.309349 6.321404 6.378434 6.586152 5.025747 5.123635 5.402986 7.613606 7.730809 4.023284 7.533229 2.622649 4.807853 2.154746 4.572575 3.426520 1.102962 2.150099 2.117538 2.580956 3.453701 3.992363 4.601414 4.820697 6.734974 7.086331 5.994821 5.471430 4.297853 4.664168 5.905133 8.540847 7.698942 7.871766 8.700305 7.571500 8.483667 7.705105 2.375327 5.881628 5.537870 3.791258 0.000000 3.802856 4.675550 6.843440 7.370679 7.075560 6.256283 6.439112 6.058845 8.654351 8.485593 5.527422 7.812359 4.170229 6.463465 3.937389 6.322454 5.188822 2.744846 2.178436 3.671464 1.097008 3.438276 2.178058 3.916299 3.440968 7.750824 7.239401 7.308140 7.074583 5.553024 5.049703 6.478567 9.524276 8.984672 8.728755 9.295408 7.875248 8.860222 7.661322 3.575447 7.502731 7.286171 5.469644 2.306382 0.000000 4.488339 2.906127 8.290944 8.455482 7.834545 6.200308 7.158076 6.327058 9.192423 8.810561 4.854931 9.638866 4.036216 4.781861 2.946129 3.905423 2.857161 2.788151 2.178980 3.142283 3.437137 1.094808 3.921619 2.176298 3.443387 9.191048 8.140073 6.809441 7.522211 6.806021 5.809406 6.130307 10.274514 9.105974 8.500440 9.757655 10.060845 10.420867 9.664291 4.573523 5.715166 4.376277 2.575520 3.832804 4.344031 0.000000 5.912352 6.226748 8.193121 9.031719 8.166464 7.843497 8.292374 7.230160 10.171069 9.663712 7.211290 8.995697 6.022089 8.054612 5.781530 7.884306 6.820646 4.733197 3.447801 5.558924 2.177398 3.922614 1.095812 3.439733 2.180146 9.535205 8.008491 8.833451 9.081313 7.527199 6.178346 7.385213 11.030592 10.612864 9.851885 10.322852 9.209666 10.014437 8.562222 5.507338 9.022468 8.751750 6.990029 4.663682 2.504333 5.017421 0.000000 6.367706 5.025927 9.441678 9.941659 8.838929 7.802906 8.865706 7.462145 10.638291 9.957058 6.711836 10.627184 5.930786 6.780997 5.155548 6.117606 5.265487 4.754033 3.443231 5.216979 3.915163 2.174066 3.438096 1.095866 2.179658 10.743149 8.838752 8.429789 9.436792 8.496580 6.818864 7.088103 11.690453 10.720705 9.656888 10.748507 11.142299 11.425422 10.400169 6.203383 7.603103 6.529239 5.051439 5.575489 5.012156 2.501655 4.346930 0.000000 0.996616 2.386459 9.421287 9.195520 9.743588 7.811572 7.807591 8.507825 10.384607 10.715298 6.570256 10.635336 5.390492 6.823002 4.326393 6.021493 4.731977 3.280588 4.186318 1.968177 4.787024 4.958931 5.942935 6.077372 6.510008 9.394616 10.342049 8.599692 7.781472 7.047480 7.902600 8.933684 11.289579 10.251864 10.757994 11.747990 10.540547 11.553875 10.911110 5.519472 7.850590 6.583736 4.327349 3.331877 4.661894 4.975298 6.612952 6.829019 0.000000 6.936118 6.368109 9.404035 10.198306 8.991799 8.516556 9.354211 7.866174 11.080233 10.349220 7.705600 10.345832 6.728429 8.191613 6.250266 7.810131 6.857195 5.479574 3.936688 6.153276 3.442523 3.445344 2.180664 2.182541 1.095793 10.899075 8.780939 9.327526 10.107408 8.803409 6.983802 7.666317 12.035452 11.398639 10.282624 11.012495 10.773217 11.246316 9.908904 6.579964 9.071623 8.454162 6.837389 5.893799 4.347217 4.348002 2.514487 2.513273 7.502960 0.000000 C22H25NO2 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 0 310.2408999999998 AuxInfo=1/0/N:12,25,23,24,16,21,22,14,17,9,10,13,7,8,19,11,15,6,4,5,18,20,3,1,2/E:(3,4)(6,7)(10,11)(13,14)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,22.3,25.1/rA:50OO1NCCCCCCCC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;s4;s5s9;s6;s3;s11;s11;s13;s14;s15s16;s15;s18;s1s2s18;s19;s19;s21;s22;s23s24;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s14;s16;s17;s18;s21;s22;s23;s24;s1;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3553738 0.1110605 0.1002279 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= 20100 NPrTT= 102075 LenC2= 16897 LenP2D= 52233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.44D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1056.68660648302 -1056.83786566941 -0.151259186383 -1056.95867568539 -0.120810015981 -1055.90442907513 1.054246610262 -1057.02909181120 -1.124662736070 -1057.12708324503 -0.097991433830 -1057.13176278846 -0.004679543435 -1057.13272192033 -0.000959131865 -1057.13284512415 -0.000123203820 -1057.13286653837 -0.000021414221 -1057.13291519644 -0.000048658073 -1057.13292447979 -0.000009283345 -1057.13291739407 0.000007085719 -1057.13292623852 -0.000008844448 -1057.13292659031 -0.000000351798 -1057.13292659350 -0.000000003189 -1057.13292659382 -0.000000000322 -1057.13292659384 -0.000000000011 -1057.13292659392 -0.000000000084 -1057.13292659 19 1.051686650347e+03 -6.674433728112e+03 2.458472001043e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 402653184 MDV= 402467375 LenX= 402467375 LenY= 402376934 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652380 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= 720000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 3.70D+02 6.87D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.03D+02 2.35D+00. 150 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 3.02D-01 5.20D-02. 150 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 1.21D-04 7.73D-04. 94 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 2.05D-08 1.54D-05. 7 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 2.02D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.82D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 704 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.548 1.873 241.093 -9.535 14.919 211.477 405.785 -2.872 439.444 -33.483 63.421 421.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10872.900S 2017-10-30T21:30:28.000+01:00 -18.81423 -18.77024 -13.97895 -10.04107 -9.93269 -9.92135 -9.91837 -9.91830 -9.91807 -9.90835 -9.90674 -9.90643 -9.90585 -9.90580 -9.90518 -9.90237 -9.90215 -9.90146 -9.89885 -9.89846 -9.89642 -9.88927 -9.88917 -9.88525 -9.88448 -1.01999 -0.93964 -0.84666 -0.78890 -0.77431 -0.73746 -0.71983 -0.68846 -0.67957 -0.67422 -0.67131 -0.65699 -0.64398 -0.61033 -0.57237 -0.57030 -0.56043 -0.54712 -0.53973 -0.52360 -0.50880 -0.50660 -0.46740 -0.46502 -0.45706 -0.44385 -0.43873 -0.42262 -0.41721 -0.41247 -0.40731 -0.39746 -0.39319 -0.38806 -0.38739 -0.38187 -0.37284 -0.36442 -0.35885 -0.35678 -0.35222 -0.35194 -0.34378 -0.34249 -0.33794 -0.33320 -0.32262 -0.31440 -0.31231 -0.30607 -0.30352 -0.29928 -0.29301 -0.28547 -0.27860 -0.27578 -0.27207 -0.26338 -0.25944 -0.24057 -0.22588 -0.22194 -0.21422 -0.21064 -0.16025 -0.06186 -0.04143 -0.03709 -0.03256 -0.02100 0.03793 0.07031 0.08210 0.08906 0.09075 0.09622 0.09736 0.09894 0.10327 0.10746 0.11409 0.11906 0.12111 0.12548 0.13199 0.13390 0.13574 0.13978 0.14103 0.14388 0.15244 0.15616 0.15810 0.16328 0.16670 0.17067 0.17826 0.18170 0.18783 0.19123 0.19344 0.19719 0.20241 0.20972 0.21096 0.21531 0.22153 0.22674 0.23132 0.23233 0.24081 0.24122 0.24886 0.25459 0.26269 0.26963 0.27022 0.27733 0.28324 0.28604 0.29149 0.29822 0.29907 0.30119 0.30762 0.31380 0.31386 0.31916 0.32261 0.32457 0.33937 0.34205 0.34354 0.34833 0.35054 0.35712 0.36205 0.36699 0.37005 0.37870 0.37891 0.38550 0.38854 0.39711 0.39954 0.40650 0.41263 0.41774 0.42050 0.42550 0.43196 0.43526 0.43802 0.44348 0.44522 0.44742 0.45739 0.46114 0.46314 0.47215 0.47810 0.48321 0.49075 0.49445 0.49737 0.50291 0.51434 0.52265 0.53348 0.54817 0.55485 0.56048 0.56880 0.58396 0.58947 0.60428 0.60445 0.61942 0.62429 0.62479 0.64120 0.64773 0.66056 0.66492 0.67376 0.68903 0.69438 0.70299 0.72104 0.73265 0.73666 0.74207 0.77033 0.79220 0.81316 0.82656 0.83239 0.85781 0.86583 0.87147 0.87833 0.89662 0.90829 0.91878 0.92896 0.93659 0.94089 0.94306 0.96515 0.97987 0.98756 0.99696 1.01226 1.01761 1.02306 1.03722 1.04350 1.04696 1.05224 1.06474 1.09348 1.09682 1.10753 1.12188 1.13582 1.13815 1.15651 1.18722 1.19142 1.20248 1.20469 1.21838 1.24260 1.24547 1.26213 1.26929 1.31301 1.32259 1.33687 1.34570 1.37666 1.40083 1.42334 1.50442 1.51704 1.52361 1.53850 1.56166 1.63338 1.72787 22.29406 22.38604 22.45380 22.50115 22.55639 22.55872 22.57619 22.58636 22.59096 22.60262 22.61737 22.65265 22.66706 22.68584 22.68842 22.69567 22.69767 22.70325 22.73491 22.74699 22.78061 22.81233 31.56057 41.45163 41.53901 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.410834 -0.236282 -0.061316 -0.137507 -0.138576 -0.236210 -0.495596 -0.492944 -0.483289 -0.483048 0.574580 -0.648326 -0.607962 -0.507135 0.472864 -0.235015 -0.410429 -0.506560 0.491962 0.167541 -0.430929 -0.352863 -0.225602 -0.226988 -0.243628 0.227290 0.227840 0.221068 0.211435 0.226910 0.232013 0.211351 0.230870 0.212641 0.212533 0.231033 0.226377 0.194459 0.226924 0.238902 0.234916 0.223242 0.280626 0.253097 0.231763 0.252285 0.226172 0.225520 0.376417 0.228409 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 O O N C C C C C C C C C C C C C C C C C C C C C C -0.034417 -0.236282 -0.061316 0.089783 0.089265 -0.015142 -0.057251 -0.049581 -0.039778 -0.039483 0.574580 -0.000567 -0.369060 -0.272219 0.472864 -0.011773 -0.129803 -0.253463 0.491962 0.167541 -0.199165 -0.100578 0.000571 -0.001468 -0.015219 0.00000 -8.90237159e-01 3.05751879e-01 1.12299827e-01 2.66548041e+02 1.87274530e+00 2.41092512e+02 -9.53520809e+00 1.49191790e+01 2.11476587e+02 -20.0672 -7.4038 -0.8216 -0.0007 -0.0006 -0.0005 7.3407 12.4008 18.6405 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.3990 11.1812 15.5287 36.4241 46.0281 61.8257 77.3076 103.1530 126.6918 155.4200 190.5139 194.7836 205.9152 208.8665 248.1961 266.0482 269.9954 287.6483 296.4909 320.7331 333.5653 359.0477 383.8758 402.0976 449.7842 470.9265 486.8264 492.2506 517.7516 534.3860 564.1985 613.1044 619.7433 621.9641 641.1826 663.7895 697.0587 699.4496 714.2111 718.8084 739.4753 750.5490 770.1196 778.2762 796.1110 820.8299 828.3413 834.2042 845.8253 855.6768 857.5036 888.9918 908.4458 915.5780 923.7591 934.0699 959.7421 971.3858 974.2948 976.1567 979.3453 990.4812 991.1218 993.4161 995.2216 1026.7571 1032.9916 1036.8546 1045.8141 1059.8795 1082.5502 1097.3187 1107.8942 1114.2761 1126.2021 1140.7919 1143.7586 1162.1681 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