Gaussian 09 GINC-KIMIK2077 CBGUSER 000192112 EM64L-G09RevD.01 19-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 338.25099999999975 1 1 AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,7,8,9,10,5,6,11,16,17,18,19,15,14,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,23.3,24.4,25.1/rA:53OO1ON4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s15;s15;s3s16;s3s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25726.inp" -scrdir="/scratch/" chk=000192112.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 000192112 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 16 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 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 1 15.9949146 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 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 1.0078250 0 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 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 11 14 14 18 19 5 6 12 13 7 9 28 8 10 29 8 30 31 32 33 11 34 35 11 36 37 38 39 40 41 42 43 44 15 16 17 45 18 20 19 21 22 23 24 46 25 47 26 48 27 49 26 50 27 51 52 53 1.4542 1.4077 1.1989 1.3897 1.3945 1.5588 1.5609 1.5085 1.5144 1.5459 1.5304 1.1144 1.5454 1.5272 1.1143 1.5419 1.1085 1.1057 1.1056 1.1094 1.5395 1.114 1.1134 1.542 1.1109 1.1187 1.115 1.1056 1.1057 1.1102 1.106 1.1058 1.1062 1.5249 1.5042 1.5039 1.1263 1.403 1.4053 1.4023 1.4054 1.4061 1.4045 1.3926 1.0885 1.3931 1.0895 1.3903 1.0905 1.3914 1.0902 1.4064 1.0886 1.4056 1.0897 1.0922 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 11 18 5 5 5 6 6 12 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 30 6 6 6 7 7 32 5 5 5 11 11 34 6 6 6 11 11 36 1 1 1 9 9 10 4 4 4 39 39 40 4 4 4 42 42 43 1 1 2 14 14 14 16 16 17 15 15 18 15 15 19 3 3 16 3 3 17 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 14 19 6 12 13 12 13 13 7 9 28 9 28 28 8 10 29 10 29 29 8 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 11 36 37 36 37 37 9 10 38 10 38 38 39 40 41 40 41 41 42 43 44 43 44 44 2 15 15 16 17 45 17 45 45 18 20 20 19 21 21 16 22 22 17 23 23 24 46 46 25 47 47 26 48 48 27 49 49 26 50 50 27 51 51 24 52 52 25 53 53 117.3655 117.2955 100.2202 113.7787 110.9439 113.8876 110.96 107.0557 102.5873 108.9774 109.9277 111.2488 112.733 111.003 102.5795 108.625 109.8959 111.3636 112.7567 111.2155 105.982 111.1872 111.9097 111.3562 111.7993 104.7356 106.0085 111.9756 111.0234 111.8523 111.415 104.6937 113.234 109.3775 112.0406 109.2484 109.3618 103.0692 113.4532 111.9519 109.8161 109.7345 108.4786 102.8286 102.7823 107.6248 108.2489 115.5813 111.5226 110.5001 111.3527 111.2908 112.4534 107.7431 106.8585 106.866 111.4724 112.3863 111.3899 107.0257 107.3133 106.961 119.2588 107.4895 133.2471 107.8184 108.0758 109.3093 112.4718 109.5821 109.517 120.4651 121.5906 117.944 120.4959 121.6389 117.8627 123.5707 113.9359 122.4918 123.4591 113.8275 122.7111 120.4283 119.4556 120.1153 120.3614 119.6976 119.941 118.1722 119.7548 122.0719 118.0493 119.9073 122.0432 120.4286 120.2014 119.3682 120.5065 120.0331 119.4604 120.5131 119.7698 119.7154 120.4941 119.7655 119.7396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 14 14 14 11 11 19 19 18 18 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 12 12 12 4 4 4 9 9 9 28 28 28 4 4 4 7 7 7 28 28 28 4 4 4 10 10 10 29 29 29 4 4 4 8 8 8 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 1 1 1 2 2 2 14 14 17 17 45 45 14 14 16 16 45 45 15 15 20 20 15 15 18 18 15 15 21 21 15 15 19 19 3 3 16 16 3 3 17 17 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 49 20 20 50 50 21 21 51 51 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 11 11 11 14 14 18 18 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 9 10 38 2 15 16 22 17 23 7 9 28 7 9 28 7 9 28 8 10 29 8 10 29 8 10 29 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 8 30 31 8 30 31 8 30 31 11 34 35 11 34 35 11 34 35 7 32 33 7 32 33 7 32 33 11 36 37 11 36 37 11 36 37 6 32 33 6 32 33 6 32 33 1 10 38 1 10 38 1 10 38 1 9 38 1 9 38 1 9 38 16 17 45 16 17 45 18 20 18 20 18 20 19 21 19 21 19 21 3 22 3 22 24 46 24 46 3 23 3 23 25 47 25 47 26 48 26 48 27 49 27 49 26 50 26 50 27 51 27 51 24 52 24 52 25 53 25 53 22 52 22 52 23 53 23 53 -160.6227 76.9216 -42.5288 -4.2341 176.4398 9.6863 -169.8625 -9.6356 169.8225 45.0151 -72.9851 165.1559 166.9585 48.9582 -72.9008 -72.2561 169.7436 47.8846 -44.9504 73.0241 -165.0995 -166.8166 -48.842 73.0344 72.3089 -169.7166 -47.8402 63.3306 -176.4357 -56.5694 177.3592 -62.4071 57.4592 -59.6094 60.6244 -179.5093 -64.6819 55.4705 175.4819 -175.1729 -55.0205 64.9909 59.9996 -179.848 -59.8367 -28.2439 -149.3941 93.8664 88.1372 -33.0131 -149.7526 -146.421 92.4287 -24.3107 55.2071 177.3001 -69.0593 -57.1876 64.9053 178.5459 176.4121 -61.495 52.1456 28.0325 -94.1993 149.1775 -87.9859 149.7823 33.1591 146.1786 23.9468 -92.6763 -55.5582 69.3107 -177.1302 56.6899 -178.4412 -64.8821 -176.6262 -51.7573 61.8018 0.1043 122.4146 -120.7879 121.1455 -116.5442 0.2533 -122.0764 0.2339 117.0314 -150.8843 -33.9592 93.3532 86.9507 -156.1242 -28.8118 -25.1714 91.7537 -140.9339 148.4694 34.2985 -93.5246 22.4151 -91.7557 140.4212 -89.2138 156.6153 28.7923 110.9947 -127.1864 -8.0601 -68.1982 53.6208 172.747 105.4947 -74.2993 -13.5598 166.6463 -135.6245 44.5815 -105.3044 74.1051 13.5995 -166.991 135.7011 -44.8894 2.4404 -178.0485 -177.7583 1.7527 178.456 -1.8726 -1.3429 178.3284 -2.5424 178.0467 178.0263 -1.3846 -178.3527 1.6378 1.0717 -178.9378 178.6378 -0.9923 -0.9165 179.4534 -178.8229 1.0328 0.6399 -179.5044 0.1502 179.6627 -179.519 -0.0064 -0.0599 179.9995 179.9496 0.009 -0.3445 -179.8602 179.2765 -0.2392 0.4285 -179.9138 -179.4239 0.2337 0.7211 -179.7629 -178.7955 0.7205 -0.7158 179.6265 179.2252 -0.4326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 19242 LenP2D= 59177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 5.72D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00232 0.00265 0.00343 0.00434 0.00604 0.00983 0.01131 0.01405 0.01519 0.01629 0.01720 0.01790 0.01969 0.01998 0.02014 0.02059 0.02064 0.02067 0.02072 0.02098 0.02102 0.02111 0.02111 0.02122 0.02124 0.02146 0.02150 0.02456 0.02581 0.02734 0.03409 0.03895 0.04044 0.04175 0.04185 0.04442 0.04564 0.04747 0.04849 0.05064 0.05180 0.05281 0.05407 0.05504 0.05598 0.05637 0.05763 0.05845 0.06052 0.06376 0.06480 0.06924 0.07066 0.07089 0.07164 0.07171 0.08138 0.08143 0.08226 0.08753 0.09479 0.09665 0.10271 0.11105 0.14343 0.14846 0.15193 0.15397 0.15949 0.15991 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16016 0.16021 0.16046 0.16245 0.17732 0.17883 0.19707 0.21988 0.21999 0.22525 0.22600 0.22740 0.23649 0.24229 0.24456 0.24526 0.24607 0.24899 0.25136 0.25926 0.26311 0.26949 0.27651 0.28414 0.28795 0.28978 0.29517 0.30208 0.30706 0.30976 0.31152 0.31551 0.31583 0.31791 0.32128 0.32146 0.32203 0.32269 0.32490 0.32543 0.32678 0.32776 0.32979 0.33015 0.33040 0.33044 0.33064 0.33076 0.33255 0.33511 0.34560 0.34566 0.34753 0.34796 0.34856 0.34877 0.34973 0.34996 0.37865 0.38499 0.41006 0.41359 0.41547 0.42570 0.43698 0.44151 0.44722 0.45089 0.45760 0.46099 0.46124 0.46460 0.46797 0.48521 0.98447 RFO step: Lambda=-1.40310894D-07. 1 2 0.00119636 0.00000069 0.00000046 0.00000019 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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 2.80377 2.69267 2.35332 2.66276 2.67685 2.96561 2.97002 2.87367 2.88651 2.93866 2.91708 2.08468 2.93747 2.91397 2.08490 2.96460 2.08161 2.08244 2.08267 2.08148 2.91873 2.08712 2.08566 2.93293 2.08730 2.08647 2.08962 2.08138 2.08122 2.06827 2.08101 2.07146 2.08064 2.90448 2.89515 2.87715 2.08668 2.67731 2.67475 2.67113 2.67322 2.66770 2.66417 2.66588 2.07304 2.66536 2.07348 2.66221 2.06686 2.66319 2.06674 2.67876 2.06889 2.67692 2.06817 2.06899 2.06881 2.00226 2.05834 1.73859 2.00169 1.92958 2.00091 1.93154 1.86141 1.78249 1.91040 1.87865 1.95886 1.98339 1.94076 1.78119 1.91034 1.87882 1.95541 1.98556 1.94299 1.84184 1.91529 1.94863 1.95157 1.94840 1.85962 1.84050 1.94891 1.91359 1.94675 1.95445 1.86114 1.94426 1.87795 1.95276 1.91289 1.92603 1.84647 1.94881 1.95225 1.88119 1.92440 1.90268 1.85077 1.85318 1.91759 1.87560 1.98234 1.93327 1.89873 1.89550 1.89460 1.94398 1.91249 1.91005 1.90699 1.89791 1.93140 1.89718 1.91126 1.91458 1.91138 2.12338 1.92736 2.23192 1.86942 1.92200 1.87004 1.94721 1.91688 1.93556 2.09118 2.12466 2.06645 2.09928 2.11945 2.06334 2.13847 2.02656 2.11802 2.13392 2.02451 2.12470 2.11147 2.07379 2.09787 2.11157 2.07965 2.09197 2.08332 2.07445 2.12529 2.07932 2.07819 2.12564 2.08762 2.09935 2.09615 2.08841 2.09773 2.09705 2.09914 2.08669 2.09719 2.09877 2.08716 2.09720 -2.76071 1.37201 -0.69117 0.01909 -3.09003 0.24565 -2.87838 -0.24857 2.88132 0.82560 -1.25317 2.91851 2.97079 0.89202 -1.21948 -1.20733 2.99708 0.88558 -0.82908 1.24503 -2.92388 -2.97482 -0.90071 1.21356 1.20238 -3.00670 -0.89243 1.08121 -3.12377 -1.02347 3.07788 -1.12709 0.97320 -1.06105 1.01716 3.11745 -1.15832 0.94164 3.04128 -3.06765 -0.96770 1.13194 1.02847 3.12843 -1.05512 -0.51170 -2.61711 1.60828 1.53253 -0.57287 -2.63067 -2.52965 1.64813 -0.40967 1.05564 -3.13053 -1.10952 -0.91055 1.18647 -3.07571 3.12903 -1.05713 0.96388 0.51933 -1.59795 2.62647 -1.52255 2.64335 0.58458 2.53769 0.42040 -1.63836 -1.04112 1.12493 -3.13039 0.92156 3.08761 -1.16771 -3.11608 -0.95003 1.07784 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0.00037 0.00041 0.00035 0.00045 0.00048 0.00044 0.00055 0.00036 0.00014 0.00025 0.00007 0.00030 0.00041 0.00022 0.00035 0.00038 0.00063 0.00030 0.00032 0.00057 0.00004 0.00007 0.00032 0.00000 -0.00009 -0.00026 0.00009 0.00000 -0.00017 0.00001 -0.00008 -0.00025 0.00022 -0.00014 0.00024 0.00027 -0.00008 0.00030 0.00037 0.00001 0.00039 -0.00028 -0.00015 -0.00006 -0.00032 -0.00019 -0.00010 -0.00015 -0.00002 0.00007 -0.00010 -0.00022 -0.00001 -0.00005 -0.00017 0.00005 -0.00036 -0.00047 -0.00026 -0.00018 -0.00009 -0.00027 0.00000 0.00009 -0.00009 -0.00005 0.00004 -0.00014 -0.00026 -0.00042 -0.00032 -0.00034 -0.00049 -0.00039 -0.00111 -0.00093 -0.00101 -0.00083 -0.00103 -0.00085 0.00117 0.00124 0.00095 0.00102 0.00100 0.00108 0.00013 0.00020 -0.00003 0.00003 -0.00022 -0.00032 -0.00005 -0.00015 -0.00006 0.00001 -0.00014 -0.00007 -0.00001 -0.00007 0.00006 0.00000 0.00008 0.00013 0.00002 0.00008 0.00008 0.00000 0.00002 -0.00006 0.00001 0.00011 0.00012 0.00022 0.00001 -0.00009 0.00007 -0.00003 -0.00005 0.00002 -0.00011 -0.00004 0.00005 -0.00002 0.00014 0.00007 0.00004 -0.00003 -0.00006 -0.00013 -0.00007 0.00001 0.00004 0.00011 2.80405 2.69305 2.35337 2.66280 2.67699 2.96571 2.97015 2.87387 2.88665 2.93876 2.91705 2.08473 2.93752 2.91394 2.08493 2.96474 2.08159 2.08239 2.08261 2.08146 2.91880 2.08714 2.08560 2.93318 2.08720 2.08648 2.08957 2.08137 2.08122 2.06827 2.08101 2.07140 2.08065 2.90435 2.89512 2.87720 2.08668 2.67727 2.67473 2.67115 2.67318 2.66765 2.66411 2.66591 2.07304 2.66540 2.07346 2.66222 2.06687 2.66319 2.06675 2.67873 2.06887 2.67689 2.06816 2.06899 2.06880 2.00205 2.05818 1.73864 2.00135 1.92989 2.00078 1.93175 1.86134 1.78270 1.91004 1.87860 1.95888 1.98357 1.94075 1.78133 1.91022 1.87874 1.95534 1.98563 1.94305 1.84185 1.91530 1.94853 1.95147 1.94838 1.85982 1.84052 1.94900 1.91348 1.94677 1.95427 1.86129 1.94417 1.87790 1.95269 1.91298 1.92592 1.84673 1.94873 1.95230 1.88137 1.92415 1.90260 1.85097 1.85312 1.91748 1.87554 1.98243 1.93330 1.89883 1.89542 1.89458 1.94367 1.91251 1.91022 1.90720 1.89783 1.93142 1.89707 1.91137 1.91456 1.91146 2.12326 1.92735 2.23205 1.86926 1.92204 1.87015 1.94715 1.91695 1.93557 2.09111 2.12471 2.06646 2.09904 2.11970 2.06333 2.13840 2.02665 2.11800 2.13396 2.02446 2.12470 2.11148 2.07381 2.09784 2.11155 2.07963 2.09200 2.08334 2.07447 2.12524 2.07934 2.07820 2.12559 2.08760 2.09933 2.09620 2.08843 2.09767 2.09708 2.09914 2.08662 2.09725 2.09874 2.08715 2.09723 -2.76065 1.37207 -0.69113 0.01946 -3.08973 0.24645 -2.87764 -0.24942 2.88041 0.82513 -1.25362 2.91833 2.97003 0.89128 -1.21996 -1.20819 2.99625 0.88500 -0.82877 1.24528 -2.92369 -2.97408 -0.90003 1.21419 1.20314 -3.00599 -0.89177 1.08226 -3.12275 -1.02239 3.07867 -1.12634 0.97403 -1.06012 1.01805 3.11842 -1.15770 0.94235 3.04203 -3.06737 -0.96732 1.13235 1.02883 3.12887 -1.05463 -0.51126 -2.61656 1.60864 1.53268 -0.57262 -2.63060 -2.52935 1.64854 -0.40944 1.05599 -3.13015 -1.10890 -0.91026 1.18679 -3.07514 3.12908 -1.05706 0.96420 0.51933 -1.59805 2.62620 -1.52246 2.64335 0.58441 2.53770 0.42032 -1.63862 -1.04091 1.12479 -3.13015 0.92183 3.08753 -1.16741 -3.11571 -0.95002 1.07824 -0.00559 2.11323 -2.08555 2.07588 -2.08848 -0.00409 -2.12559 -0.00677 2.07763 -2.87207 -0.76298 1.38010 1.33488 -2.83921 -0.69613 -0.69213 1.41696 -2.72314 2.83093 0.75841 -1.40352 0.64949 -1.42302 2.69822 -1.37558 2.83509 0.67315 1.68456 -2.47831 -0.37151 -1.42208 0.69823 2.80504 1.71727 -1.37772 -0.38714 2.80105 -2.54067 0.64752 -1.68763 1.40244 0.38559 -2.80753 2.52851 -0.66461 0.08860 -3.07140 -3.09805 0.02514 3.07963 -0.07262 -0.01600 3.11493 -0.08483 3.06920 3.10664 -0.02251 -3.07407 0.06448 0.01702 -3.12761 3.11280 -0.01166 -0.01150 -3.13597 -3.12130 0.01040 0.00859 3.14030 -0.00647 3.12315 -3.13726 -0.00763 0.00207 -3.14016 -3.13646 0.00449 -0.01166 -3.13353 3.11228 -0.00958 0.01121 3.14090 -3.12022 0.00948 0.02055 -3.14089 -3.10910 0.01265 -0.01646 3.13709 3.12577 -0.00386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000013 0.005721 0.001196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.792950e-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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 11 14 14 18 19 5 6 12 13 7 9 28 8 10 29 8 30 31 32 33 11 34 35 11 36 37 38 39 40 41 42 43 44 15 16 17 45 18 20 19 21 22 23 24 46 25 47 26 48 27 49 26 50 27 51 52 53 1.4837 1.4249 1.2453 1.4091 1.4165 1.5693 1.5717 1.5207 1.5275 1.5551 1.5436 1.1032 1.5544 1.542 1.1033 1.5688 1.1015 1.102 1.1021 1.1015 1.5445 1.1045 1.1037 1.552 1.1045 1.1041 1.1058 1.1014 1.1013 1.0945 1.1012 1.0962 1.101 1.537 1.532 1.5225 1.1042 1.4168 1.4154 1.4135 1.4146 1.4117 1.4098 1.4107 1.097 1.4104 1.0972 1.4088 1.0937 1.4093 1.0937 1.4175 1.0948 1.4166 1.0944 1.0949 1.0948 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 11 18 5 5 5 6 6 12 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 30 6 6 6 7 7 32 5 5 5 11 11 34 6 6 6 11 11 36 1 1 1 9 9 10 4 4 4 39 39 40 4 4 4 42 42 43 1 1 2 14 14 14 16 16 17 15 15 18 15 15 19 3 3 16 3 3 17 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 14 19 6 12 13 12 13 13 7 9 28 9 28 28 8 10 29 10 29 29 8 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 11 36 37 36 37 37 9 10 38 10 38 38 39 40 41 40 41 41 42 43 44 43 44 44 2 15 15 16 17 45 17 45 45 18 20 20 19 21 21 16 22 22 17 23 23 24 46 46 25 47 47 26 48 48 27 49 49 26 50 50 27 51 51 24 52 52 25 53 53 114.7209 117.9344 99.6137 114.6885 110.5569 114.6437 110.6689 106.6508 102.1293 109.458 107.6387 112.2344 113.64 111.1976 102.0549 109.4547 107.6486 112.0368 113.764 111.3254 105.5295 109.7382 111.6481 111.8168 111.6352 106.5485 105.4528 111.6643 109.6406 111.5404 111.9816 106.6355 111.3979 107.5984 111.8852 109.6003 110.3535 105.795 111.6587 111.8555 107.7841 110.26 109.0157 106.0413 106.1795 109.8696 107.4642 113.5797 110.768 108.7894 108.6041 108.5523 111.3821 109.5779 109.4377 109.2622 108.742 110.6613 108.7002 109.5071 109.6975 109.514 121.6605 110.4295 127.8794 107.1101 110.1227 107.1454 111.5669 109.8292 110.8996 119.8156 121.7338 118.3988 120.28 121.4357 118.2205 122.5252 116.1136 121.3534 122.2643 115.9957 121.7364 120.9784 118.8196 120.1992 120.9839 119.155 119.8609 119.3653 118.8572 121.7699 119.136 119.0715 121.79 119.6121 120.2836 120.1007 119.6571 120.191 120.1519 120.272 119.5584 120.16 120.2506 119.5854 120.1605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 14 14 14 11 11 19 19 18 18 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 6 6 6 13 13 13 5 5 5 6 6 6 12 12 12 4 4 4 9 9 9 28 28 28 4 4 4 7 7 7 28 28 28 4 4 4 10 10 10 29 29 29 4 4 4 8 8 8 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 1 1 1 2 2 2 14 14 17 17 45 45 14 14 16 16 45 45 15 15 20 20 15 15 18 18 15 15 21 21 15 15 19 19 3 3 16 16 3 3 17 17 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 49 20 20 50 50 21 21 51 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 11 11 11 14 14 18 18 19 19 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 9 10 38 2 15 16 22 17 23 7 9 28 7 9 28 7 9 28 8 10 29 8 10 29 8 10 29 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 8 30 31 8 30 31 8 30 31 11 34 35 11 34 35 11 34 35 7 32 33 7 32 33 7 32 33 11 36 37 11 36 37 11 36 37 6 32 33 6 32 33 6 32 33 1 10 38 1 10 38 1 10 38 1 9 38 1 9 38 1 9 38 16 17 45 16 17 45 18 20 18 20 18 20 19 21 19 21 19 21 3 22 3 22 24 46 24 46 3 23 3 23 25 47 25 47 26 48 26 48 27 49 27 49 26 50 26 50 27 51 27 51 24 52 24 52 25 53 25 53 22 52 22 52 23 53 23 -158.1772 78.6106 -39.6009 1.0936 -177.0454 14.0746 -164.9191 -14.2422 165.0874 47.3036 -71.8013 167.2185 170.214 51.1091 -69.8711 -69.1749 171.7202 50.74 -47.5026 71.3351 -167.526 -170.4448 -51.6071 69.5318 68.8912 -172.2712 -51.1322 61.9488 -178.9787 -58.6407 176.3497 -64.5778 55.7603 -60.7937 58.2788 178.6168 -66.3669 53.9518 174.2523 -175.7636 -55.4449 64.8556 58.9271 179.2458 -60.4536 -29.3183 -149.9491 92.1477 87.8077 -32.8231 -150.7263 -144.9382 94.4311 -23.4721 60.4835 -179.366 -63.571 -52.1709 67.9796 -176.2254 179.2805 -60.569 55.226 29.7555 -91.5559 150.4855 -87.236 151.4527 33.4941 145.3987 24.0873 -93.8713 -59.652 64.4535 -179.358 52.8013 176.9068 -66.9047 -178.5381 -54.4326 61.7559 -0.3041 121.0878 -119.4903 118.9577 -119.6504 -0.2285 -121.7785 -0.3866 119.0353 -164.5517 -43.7029 79.0743 76.4859 -162.6654 -39.8882 -39.6359 81.2128 -156.01 162.2107 43.459 -80.4006 37.213 -81.5386 154.6017 -78.8122 162.4362 38.5765 96.5334 -141.9731 -21.2675 -81.4596 40.0338 160.7395 98.456 -78.8843 -22.1236 160.5361 -145.5107 37.1491 -96.7611 80.2824 22.0384 -160.9182 144.8155 -38.141 5.0685 -175.9897 -177.503 1.4388 176.4627 -4.1423 -0.9139 178.481 -4.8571 175.8515 178.0057 -1.2857 -176.1309 3.6986 0.9715 -179.1989 178.3461 -0.6758 -0.6603 -179.6822 -178.8422 0.5961 0.4912 179.9295 -0.3715 178.9368 -179.7582 -0.4498 0.1181 -179.9123 -179.7103 0.2593 -0.6652 -179.539 178.3271 -0.5467 0.639 179.9617 -178.7834 0.5393 1.1751 -179.9579 -178.1345 0.7325 -0.9394 179.7418 179.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 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49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 19.8252 3.0225 2.0842 20.1623 -36.3149 -131.2021 -146.8489 16.3888 6.2125 -9.9128 68.4737 -26.4134 -42.0602 16.3888 6.2125 -9.9128 439.7531 56.6471 19.3720 -11.0648 45.6672 -7.4451 0.9008 19.1435 12.2861 35.8522 -8014.2250 -2761.2581 -1320.4688 141.4257 28.4035 -266.8905 341.6795 -137.0203 461.7370 -1920.1140 -1940.6669 -634.6803 86.0874 -48.4579 -165.9595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,7,8,9,10,5,6,11,16,17,18,19,15,14,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,23.3,24.4,25.1/rA:53OO1ON4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s15;s15;s3s16;s3s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3380435 0.1064104 0.0892387 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= 308 309 309 309 309 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 19185 LenP2D= 58820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.21D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 309 309 309 310 310 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1170.25059917121 -1170.25452585508 -0.003926683869 -1170.55716541546 -0.302639560381 -1170.59020811391 -0.033042698452 -1170.69185498025 -0.101646866337 -1170.69700119189 -0.005146211643 -1170.69813883732 -0.001137645423 -1170.69832323038 -0.000184393068 -1170.69833487132 -0.000011640937 -1170.69851483458 -0.000179963254 -1170.69853023296 -0.000015398386 -1170.69852342268 0.000006810280 -1170.69853156380 -0.000008141114 -1170.69853179896 -0.000000235165 -1170.69853180315 -0.000000004189 -1170.69853180336 -0.000000000207 -1170.69853180341 -0.000000000056 -1170.69853180 17 1.165724722303e+03 -7.704204084462e+03 2.867453973174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 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. 7.79983208e+00 1.18912513e+00 8.19976489e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 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 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 1 -0.004869994 0.008882691 0.021080717 -0.005184782 -0.040237507 -0.061511946 -0.001670083 -0.001762865 -0.003387754 0.004862586 0.008174782 0.001663453 0.002751295 -0.007836798 0.009917099 -0.001326245 -0.001264448 -0.011838947 0.008510345 -0.011711112 0.007722932 0.004114822 -0.006420264 -0.014951057 -0.003467083 -0.000718097 0.014622208 -0.008699062 0.001634086 -0.016414989 0.001692778 -0.006121849 -0.001139484 -0.017604305 0.013326422 0.006223510 0.019778171 0.001569862 -0.003078328 0.003648809 0.034556833 0.054154913 0.003746906 0.001506139 0.010386237 -0.005493617 0.003289759 0.000381102 -0.006908106 0.000070718 0.001470459 -0.006508241 0.003818987 -0.009119669 -0.008144705 -0.006599997 -0.003207938 0.003203168 -0.002507315 0.002326094 0.004330472 0.002805220 0.000564142 -0.001015136 -0.002853349 0.000099206 0.000003227 0.001266191 -0.001951832 0.003050984 0.012007367 -0.003229261 -0.000371234 -0.010399720 0.008293066 -0.002202326 0.011151063 -0.007676952 -0.006691472 -0.011140120 0.003310464 -0.003188633 0.002606358 -0.007277552 -0.000639373 -0.001286698 0.008144117 -0.000603158 0.005356493 0.001259645 -0.001112259 0.002231633 -0.000454662 -0.000642074 0.001724547 0.001848774 -0.000097087 0.005616878 0.001871222 0.004323031 0.003207242 -0.004652778 0.002968679 -0.002245444 -0.005349853 0.003449184 -0.002046696 0.002873222 0.006846611 0.002407993 0.006273392 0.002619925 0.005752534 -0.000248837 0.003767277 -0.004676860 -0.002095239 0.003801793 -0.004748592 -0.001557410 0.009410118 -0.001521208 -0.002062613 -0.006160528 -0.001802810 0.000490867 -0.006689499 0.000031912 0.001153630 -0.006149639 -0.001959798 0.000789812 0.001558219 -0.006448705 -0.012810876 0.004640512 0.000813020 0.003789670 0.004171490 0.000958278 0.002935149 -0.001478977 -0.001366127 0.000001333 -0.001189803 0.001220280 -0.001447170 0.002056174 0.003959629 -0.000126475 0.000690254 -0.002316773 0.002614913 -0.000710930 0.001460733 -0.001075668 -0.001178479 -0.001414500 0.000405945 0.061511946 0.009704617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1170.71603905663 -1170.71607872701 -0.000039670380 -1170.71607810780 0.000000619212 -1170.71607894238 -0.000000834585 -1170.71607898027 -0.000000037881 -1170.71607900072 -0.000000020455 -1170.71607900157 -0.000000000853 -1170.71607900164 -0.000000000071 -1170.71607900167 -0.000000000025 -1170.71607900 9 1.164849671462e+03 -7.661600842393e+03 2.846818590545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 402653184 MDV= 402440259 LenX= 402440259 LenY= 402336134 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 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-0.038506 -0.037159 -0.030140 -0.021838 -0.010678 -0.010415 -0.006355 -0.001640 0.004757 0.012478 0.014975 0.020907 0.022786 0.026797 0.029209 0.036767 0.038801 0.042568 0.048038 0.056270 0.056755 0.063202 0.064973 0.066495 0.071346 0.073865 0.077975 0.078879 0.084747 0.086267 0.092795 0.098429 0.108749 0.115698 0.117157 0.123698 0.126011 0.130984 0.138208 0.142435 0.143586 0.147982 0.158778 0.160044 0.161269 0.165245 0.167953 0.172686 0.179088 0.186338 0.188430 0.194890 0.197991 0.203192 0.205775 0.211027 0.216415 0.222191 0.225755 0.230920 0.236838 0.249742 0.253967 0.257265 0.259410 0.265940 0.268371 0.272689 0.277253 0.277886 0.285060 0.288386 0.290118 0.295558 0.296768 0.301249 0.303392 0.306552 0.312124 0.316261 0.316895 0.326325 0.333036 0.336018 0.336303 0.343966 0.344736 0.352751 0.358685 0.364415 0.382380 0.387248 0.390013 0.396265 0.400415 0.406555 0.414579 0.418440 0.419315 0.436127 0.441200 0.453861 0.456993 0.474990 0.484485 0.498750 0.508144 0.532677 0.537541 0.546203 0.548571 0.555341 0.566186 0.577809 0.591495 0.615883 0.616288 0.628934 0.637809 0.642429 0.666799 0.676136 0.692295 0.694220 0.728819 0.732128 0.742294 0.755767 0.766938 0.769423 0.774031 0.791700 0.804306 0.811184 0.817368 0.836759 0.842919 0.857171 0.861740 0.869322 0.879381 0.884412 0.892963 0.900313 0.910147 0.910969 0.912817 0.920388 0.930840 0.941630 0.958028 0.978284 0.988571 0.995797 0.997737 1.010550 1.016329 1.028545 1.033951 1.053790 1.058371 1.062017 1.068684 1.086134 1.092691 1.096695 1.099609 1.127842 1.135238 1.139454 1.159687 1.188472 1.201125 1.235074 1.251134 1.279471 1.322078 1.385159 1.397771 1.412620 1.426328 1.434057 1.630240 1.708150 1.735765 22.197504 22.283460 22.312362 22.377723 22.391599 22.416125 22.431187 22.449311 22.459114 22.464219 22.472561 22.495012 22.510858 22.521739 22.531410 22.548849 22.563359 22.593869 22.601238 22.604099 22.641122 22.705270 22.711553 31.305781 41.441072 41.449932 41.495987 29.115216 29.115044 29.116195 22.049596 15.955864 15.958837 15.958621 15.955544 15.955750 15.959390 15.957008 15.956913 15.955388 15.954828 15.955190 15.954773 15.954970 15.953903 15.953848 15.954738 15.955921 15.955863 15.954135 15.954651 15.955821 15.954168 15.955777 2.461916 1.722063 2.533906 2.795571 1.440636 1.546094 1.448041 1.533915 1.442415 1.519256 1.544612 1.496766 1.702400 1.660064 1.430955 1.678024 1.690309 1.640703 1.316449 1.561749 1.697679 1.284612 1.376967 1.199738 1.524990 1.368357 1.350998 1.385546 1.299338 1.377914 1.364791 1.138790 1.219811 1.264519 1.128430 1.264607 1.339404 1.332985 1.320272 1.303318 1.370420 1.783076 1.327390 1.344298 1.350616 1.440005 1.507902 1.397259 1.400605 1.323349 1.450378 1.408749 1.547569 1.474573 1.277622 1.624903 1.818136 1.473346 1.676485 1.051295 1.410134 1.562975 1.473972 2.210740 1.910996 2.287538 1.188515 1.288071 1.250789 1.706266 2.162864 1.658316 1.495132 1.562018 1.526607 1.923038 1.662852 1.597742 1.653693 1.615079 1.372891 1.516746 1.434270 1.266772 1.109754 1.190352 1.478077 1.360069 1.623523 1.758078 1.426888 1.463836 1.402835 1.530785 1.403033 1.659760 1.493501 1.449561 1.487114 1.448383 1.552684 1.600530 1.379239 1.390973 1.503266 1.620708 1.334430 1.442918 1.334684 1.430241 1.559297 1.369013 1.396818 1.665769 1.582414 2.022511 1.620425 1.685940 1.781540 1.753579 1.560354 1.427536 1.530260 1.378044 1.559986 1.294356 1.496730 1.510421 1.287529 1.268883 1.448467 1.466525 1.518486 1.691574 1.605148 1.409280 1.764342 1.802168 1.657717 1.681616 1.502732 1.450850 1.228516 1.679644 1.620062 1.793347 1.830940 1.853275 1.680360 2.043547 1.880715 1.703761 2.076123 1.715440 2.279693 1.767000 1.787320 1.905256 1.741735 1.843213 2.035906 1.556079 1.711209 1.807219 1.882469 2.014575 2.036616 1.883251 1.762970 1.965869 1.748649 2.255203 1.970563 2.114493 2.118903 1.869223 1.857198 1.907420 1.901688 2.066803 1.945280 2.109744 2.090806 2.060913 1.999824 2.057731 2.120037 2.326988 1.743908 2.238530 2.236151 2.059213 2.130688 3.059399 3.075344 1.850541 2.235507 1.680727 2.357393 2.709862 2.585732 2.634953 2.450774 2.451361 2.495474 2.417205 2.570220 2.505171 2.581671 2.524668 2.623990 2.665461 2.741927 2.868390 2.815466 2.923044 2.784750 2.775730 2.880304 2.919682 2.860473 2.904105 2.909960 2.852809 2.964829 3.029643 2.921923 2.956445 2.817080 2.934975 2.865763 2.899914 2.863804 3.018782 2.745856 2.855893 2.801372 2.887750 2.767754 2.882279 2.939454 2.676355 2.712462 2.742322 2.859873 2.711035 2.786795 2.829112 2.801355 2.782685 2.715108 2.672680 2.655326 2.769121 2.952832 3.033322 2.774105 2.860025 2.898716 3.340671 3.162472 3.866459 2.978614 3.085707 3.461188 5.206114 5.279420 5.497125 57.407427 57.407820 57.406974 57.397174 57.398285 57.416062 57.401451 57.411026 57.404816 57.397381 57.408100 57.407216 57.403783 57.372919 57.372048 57.399832 57.406731 57.397714 57.397510 57.400801 57.390898 57.384424 57.384831 80.069857 105.845202 105.840970 105.839800 1.164849671462D+03 PT10166S 2017-10-19T10:54:44.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13238 0.85924 0.94743 0.90499 0.97827 1.22714 1.22786 0.15881 0.43980 0.41314 1.13244 0.85918 0.97599 0.82978 1.29723 1.04265 1.07624 0.40945 0.30250 0.23573 1.13226 0.85935 0.94488 0.90406 1.23362 1.04683 1.18163 0.38546 0.20732 0.35167 1.15949 0.83078 0.83234 0.77802 0.98835 0.99047 1.00737 0.15642 0.16132 0.18388 1.17446 0.81396 0.73658 0.59079 0.93094 0.75217 0.87053 0.06070 0.00855 0.11860 1.17447 0.81390 0.73528 0.60583 0.90231 0.87762 0.77250 0.00926 0.10750 0.08097 1.17424 0.81423 0.72122 0.64297 0.93914 0.89651 0.84350 0.27074 0.13809 0.06708 1.17424 0.81422 0.72102 0.64216 0.93096 0.86313 0.88535 0.25071 0.10405 0.12017 1.17423 0.81411 0.71939 0.67586 0.84782 0.94603 0.89219 0.06258 0.30279 0.14709 1.17422 0.81411 0.71884 0.67312 0.85515 0.92068 0.91383 0.05882 0.21966 0.20565 1.17439 0.81408 0.74023 0.56077 0.73655 0.94084 0.88242 -0.00943 0.14993 0.04323 1.17424 0.81426 0.73208 0.71989 0.92540 0.80638 0.95413 0.17423 0.09626 0.22295 1.17425 0.81422 0.73334 0.71078 0.74341 0.96037 0.97815 0.05758 0.19880 0.22436 1.17463 0.81371 0.80975 0.26276 0.86327 0.76924 0.82203 0.01065 0.12155 0.07851 1.17418 0.81388 0.71458 0.73172 0.86834 0.89776 0.91805 0.04860 0.09250 0.21076 1.17424 0.81392 0.74480 0.36487 0.87965 0.90397 0.85452 -0.05802 -0.06471 0.03364 1.17424 0.81393 0.74369 0.36708 0.87163 0.88000 0.88760 -0.07758 -0.02701 0.01083 1.17437 0.81376 0.77136 0.34236 0.87517 0.79375 0.89313 0.10216 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13244 0.85920 0.95022 0.92425 0.96339 1.22705 1.21413 0.17234 0.42536 0.41759 1.13254 0.85911 0.97850 0.85444 1.29858 1.03671 1.04164 0.42254 0.29887 0.27633 1.13229 0.85935 0.94484 0.91008 1.25790 1.02592 1.16035 0.41719 0.21171 0.34518 1.15953 0.83076 0.83204 0.78671 0.98423 0.98312 1.00287 0.16126 0.16947 0.19093 1.17449 0.81394 0.73730 0.59703 0.92966 0.77428 0.83919 0.10465 0.01659 0.08575 1.17450 0.81390 0.73641 0.60759 0.86442 0.86998 0.80728 0.01642 0.08217 0.11186 1.17426 0.81422 0.72142 0.65234 0.94469 0.88398 0.84080 0.28137 0.11713 0.08126 1.17426 0.81422 0.72113 0.65376 0.93729 0.85579 0.87712 0.25953 0.09003 0.12664 1.17423 0.81413 0.72067 0.67094 0.83595 0.95035 0.89982 0.05559 0.29721 0.14606 1.17423 0.81412 0.72034 0.66924 0.85077 0.92941 0.90704 0.06218 0.23680 0.18335 1.17441 0.81407 0.73847 0.56629 0.72302 0.95488 0.87089 -0.02187 0.13075 0.04277 1.17426 0.81423 0.73701 0.71381 0.96794 0.75485 0.95988 0.18970 0.06573 0.20768 1.17428 0.81418 0.73730 0.70952 0.72581 0.98404 0.96697 0.04795 0.20287 0.20451 1.17473 0.81372 0.80959 0.28970 0.86270 0.76090 0.78431 0.00807 0.11380 0.09540 1.17422 0.81390 0.71404 0.75937 0.84644 0.89325 0.92844 0.04334 0.10125 0.23091 1.17430 0.81393 0.74517 0.39005 0.85398 0.89885 0.85766 0.05764 -0.08281 -0.04386 1.17428 0.81397 0.74382 0.38624 0.85229 0.86896 0.89668 0.00234 -0.02370 -0.08559 1.17442 0.81381 0.77015 0.35257 0.84966 0.78111 0.91067 0.13377 0.02474 0.04804 1.17442 0.81380 0.76994 0.35992 0.90600 0.84073 0.79427 0.06318 0.03032 0.11624 1.17438 0.81405 0.75116 0.55258 0.83887 0.90227 0.87580 0.24759 0.03967 0.20114 1.17438 0.81404 0.75159 0.55734 0.85892 0.86933 0.88823 0.20314 0.09600 0.18065 1.17435 0.81406 0.75134 0.55618 0.85291 0.89938 0.87496 0.19886 0.03644 0.19415 1.17434 0.81406 0.75107 0.55705 0.85623 0.86487 0.90709 0.19389 0.09035 0.14427 1.17439 0.81416 0.75188 0.53241 0.83190 0.92413 0.85584 0.14992 0.14662 0.07365 1.17439 0.81415 0.75335 0.53475 0.83851 0.87790 0.89427 0.09270 0.13671 0.13249 1.17442 0.81414 0.75678 0.54619 0.81895 0.91488 0.86682 0.12211 0.07523 0.12492 1.17443 0.81414 0.75704 0.54753 0.84923 0.88268 0.86862 0.14857 0.15206 0.01750 0.51493 0.19098 0.51434 0.19269 0.51067 0.22447 0.51432 0.20243 0.51442 0.20236 0.50978 0.21641 0.50786 0.21686 0.51119 0.22477 0.51075 0.22918 0.50485 0.18719 0.51264 0.21540 0.50701 0.22811 0.50704 0.22698 0.51087 0.20322 0.50721 0.22879 0.51095 0.20278 0.50730 0.22673 0.50912 0.20767 0.51621 0.24622 0.51609 0.25078 0.50956 0.22044 0.50994 0.22267 0.51517 0.25100 0.51455 0.24741 0.51406 0.24186 0.51401 0.24210 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O 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 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 H -0.285958 -0.199258 -0.264827 -0.100905 -0.072878 -0.084530 -0.511460 -0.509777 -0.564956 -0.547482 0.006331 -0.585100 -0.567433 0.287060 -0.505161 0.335093 0.370699 0.141060 0.131185 -0.397507 -0.393608 -0.352629 -0.353243 -0.254908 -0.249220 -0.214444 -0.211795 0.294085 0.292967 0.264856 0.283249 0.283227 0.273814 0.275284 0.264039 0.260070 0.307963 0.271955 0.264874 0.265978 0.285915 0.264000 0.286264 0.265970 0.283211 0.237577 0.233128 0.270001 0.267392 0.233823 0.238039 0.244083 0.243888 1.00000 8.01693438e+00 1.43666504e+00 6.01430988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 20.3770 3.6516 1.5287 20.7580 -33.7960 -131.6690 -143.9139 20.6567 3.4116 -9.5680 69.3303 -28.5427 -40.7876 20.6567 3.4116 -9.5680 495.8053 73.5139 5.8949 -16.3693 49.5192 -23.3384 -5.3360 20.8026 8.6652 28.6264 -8036.6092 -2898.6577 -1303.9884 5.8605 -4.3973 -457.5784 312.0241 -103.8658 388.0974 -1912.2600 -1933.5479 -665.1178 82.3782 -43.0377 -235.3351 0 -1170.716079 4.899E-9 2.611E-5 51.5453668,-21.220794,-30.3245728,15.3577631,2.536444,-7.1135809 C01 [X(C23H26N1O3)] 7.5433528 1.6473444 0.6152092 @ -0.000006932 0.000065339 0.000104751 0.000018170 0.000002390 0.000013262 -0.000015418 -0.000005403 -0.000016302 -0.000012590 -0.000039668 -0.000014005 0.000027427 -0.000022908 0.000011814 -0.000013103 -0.000007213 -0.000001308 -0.000009141 -0.000059936 0.000056855 -0.000001570 0.000001303 -0.000066645 -0.000015311 0.000010190 0.000017090 0.000013495 0.000027560 -0.000069091 0.000094202 -0.000042905 -0.000039323 -0.000032192 0.000062588 0.000019851 0.000046152 0.000005052 -0.000018487 -0.000143800 -0.000030176 -0.000077062 0.000069661 0.000044053 -0.000023938 -0.000016782 -0.000019591 -0.000006053 0.000000454 -0.000050055 0.000060971 0.000010083 0.000017255 0.000011086 0.000015683 0.000013379 0.000010720 0.000005922 -0.000001249 -0.000000345 -0.000006237 0.000011616 0.000005126 0.000004018 -0.000005412 0.000003038 0.000007629 0.000008418 0.000009904 -0.000004347 0.000007475 -0.000001408 -0.000019840 0.000002635 -0.000005944 0.000005589 0.000002490 0.000005480 -0.000002500 -0.000000702 0.000007372 0.000006231 -0.000000692 0.000006686 0.000004472 -0.000000955 -0.000009772 -0.000004869 0.000003426 -0.000012029 -0.000012682 0.000004763 0.000001673 -0.000007391 -0.000005054 0.000005489 -0.000008391 -0.000003113 0.000016213 0.000012541 0.000000255 -0.000002520 0.000008852 0.000019149 -0.000024328 0.000003690 -0.000014879 0.000021006 -0.000006623 -0.000009223 0.000012977 -0.000011236 0.000014087 0.000004344 0.000009622 -0.000006978 -0.000012188 0.000010740 -0.000005489 -0.000010161 -0.000004304 -0.000033854 0.000000997 -0.000003839 0.000000290 -0.000006753 -0.000006622 0.000022481 -0.000003814 -0.000000361 0.000002584 -0.000004713 -0.000003793 -0.000003549 0.000003328 -0.000003739 0.000006899 -0.000002394 -0.000001016 0.000004171 -0.000002039 -0.000002162 0.000005031 0.000001458 -0.000004709 0.000001092 0.000008890 0.000006663 -0.000005823 -0.000001650 0.000005974 0.000008599 0.000008617 -0.000004051 -0.000006500 -0.000004327 -0.000001719 0.000006758 0.000007601 338.25099999999975 AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,7,8,9,10,5,6,11,16,17,18,19,15,14,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,23.3,24.4,25.1/rA:53OO1ON4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s15;s15;s3s16;s3s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000192112 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H26NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 1 1 AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,7,8,9,10,5,6,11,16,17,18,19,15,14,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,23.3,24.4,25.1/rA:53OO1ON4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s15;s15;s3s16;s3s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26549.inp" -scrdir="/scratch/" chk=000192112-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 000192112 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 16 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 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 1 15.9949146 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 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 1.0078250 0 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 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000502 0.000107 0.070863 0.023750 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.255539e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2479.2165391150 322 752 322 97 97 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 53 53 53 1.00e+00 60 F C23H26NO3(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.25099999999975 AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,7,8,9,10,5,6,11,16,17,18,19,15,14,4,2,1,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,21.3,23.3,24.4,25.1/rA:53OO1ON4CCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s4;s1s2;s14;s15;s15;s3s16;s3s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s15;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3380436 0.1064104 0.0892387 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= 23005 NPrTT= 117048 LenC2= 19185 LenP2D= 58820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.21D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 310 310 310 310 310 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1170.27733847929 -1170.22499703113 0.052341448169 -1170.53386343563 -0.308866404504 -1170.60908240456 -0.075218968926 -1170.70830504336 -0.099222638807 -1170.71442701507 -0.006121971709 -1170.71596632638 -0.001539311310 -1170.71621837087 -0.000252044486 -1170.71623455683 -0.000016185964 -1170.71596030136 0.000274255471 -1170.71597095729 -0.000010655932 -1170.71596366249 0.000007294804 -1170.71597312855 -0.000009466059 -1170.71597343081 -0.000000302260 -1170.71597343868 -0.000000007878 -1170.71597343905 -0.000000000362 -1170.71597343914 -0.000000000098 -1170.71597343919 -0.000000000050 -1170.71597344 18 1.164850089450e+03 -7.661601773070e+03 2.846819171066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 402653184 MDV= 402439723 LenX= 402439723 LenY= 402335598 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 160 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 4.81D+02 9.39D+00. AX will form 160 AO Fock derivatives at one time. 160 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.00D+02 3.62D+00. 159 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 3.36D-01 4.99D-02. 159 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.24D-04 1.10D-03. 98 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 2.74D-08 1.20D-05. 9 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 3.27D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 2.65D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 748 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.966 -26.719 286.557 34.207 9.725 187.267 433.566 -48.266 517.346 110.415 26.829 387.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13676.800S 2017-10-19T11:52:53.000+02:00 -18.91684 -18.88120 -18.86670 -14.27262 -10.13038 -10.11371 -10.11174 -10.09694 -10.09526 -10.09394 -10.05447 -10.05286 -10.04996 -10.04643 -10.04412 -10.03994 -10.02578 -10.00580 -9.99737 -9.99143 -9.98616 -9.98379 -9.98285 -9.98266 -9.97779 -9.97600 -9.97443 -1.11573 -1.08075 -1.06666 -1.04026 -0.91257 -0.86997 -0.86507 -0.86066 -0.85545 -0.82151 -0.81079 -0.78884 -0.77079 -0.75523 -0.74704 -0.74002 -0.73260 -0.70351 -0.69280 -0.65790 -0.65269 -0.64784 -0.63435 -0.62991 -0.61554 -0.60468 -0.58942 -0.58640 -0.57776 -0.57374 -0.55547 -0.54142 -0.53547 -0.53217 -0.53148 -0.52849 -0.52072 -0.51648 -0.51017 -0.50870 -0.50603 -0.49873 -0.49211 -0.48963 -0.47891 -0.47632 -0.47357 -0.46511 -0.46055 -0.45932 -0.45719 -0.44832 -0.44215 -0.44012 -0.43763 -0.43012 -0.41348 -0.41053 -0.40784 -0.40389 -0.39024 -0.37694 -0.37347 -0.36719 -0.35589 -0.33814 -0.30798 -0.30323 -0.29701 -0.26319 -0.15650 -0.12842 -0.12378 -0.11149 -0.10813 -0.09944 -0.09278 -0.09050 -0.08536 -0.07547 -0.06275 -0.05457 -0.04667 -0.03851 -0.03716 -0.03015 -0.02184 -0.01068 -0.01039 -0.00634 -0.00164 0.00477 0.01247 0.01498 0.02091 0.02279 0.02680 0.02921 0.03679 0.03880 0.04257 0.04804 0.05627 0.05675 0.06320 0.06498 0.06650 0.07137 0.07387 0.07798 0.07888 0.08476 0.08627 0.09279 0.09843 0.10875 0.11571 0.11717 0.12370 0.12603 0.13101 0.13822 0.14245 0.14365 0.14799 0.15879 0.16005 0.16127 0.16524 0.16795 0.17270 0.17909 0.18636 0.18844 0.19489 0.19801 0.20320 0.20580 0.21104 0.21650 0.22218 0.22573 0.23091 0.23686 0.24976 0.25399 0.25728 0.25942 0.26594 0.26838 0.27269 0.27727 0.27791 0.28510 0.28843 0.29014 0.29555 0.29679 0.30128 0.30341 0.30656 0.31218 0.31623 0.31689 0.32632 0.33304 0.33602 0.33632 0.34395 0.34473 0.35279 0.35868 0.36443 0.38238 0.38724 0.38998 0.39628 0.40046 0.40658 0.41459 0.41845 0.41932 0.43615 0.44121 0.45390 0.45701 0.47494 0.48447 0.49878 0.50818 0.53268 0.53754 0.54621 0.54856 0.55535 0.56618 0.57787 0.59151 0.61589 0.61628 0.62896 0.63780 0.64244 0.66681 0.67616 0.69227 0.69421 0.72883 0.73217 0.74231 0.75582 0.76695 0.76945 0.77407 0.79171 0.80433 0.81119 0.81738 0.83675 0.84291 0.85718 0.86175 0.86933 0.87936 0.88440 0.89297 0.90031 0.91015 0.91097 0.91282 0.92040 0.93089 0.94164 0.95806 0.97828 0.98857 0.99579 0.99774 1.01056 1.01633 1.02857 1.03395 1.05380 1.05837 1.06203 1.06871 1.08616 1.09269 1.09668 1.09962 1.12784 1.13525 1.13945 1.15969 1.18848 1.20113 1.23512 1.25116 1.27949 1.32206 1.38516 1.39777 1.41263 1.42633 1.43405 1.63027 1.70815 1.73578 22.19751 22.28346 22.31237 22.37773 22.39160 22.41613 22.43118 22.44931 22.45912 22.46422 22.47257 22.49501 22.51086 22.52174 22.53142 22.54886 22.56336 22.59388 22.60124 22.60410 22.64113 22.70528 22.71156 31.30577 41.44108 41.44994 41.49601 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O 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 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 H -0.285967 -0.199367 -0.265026 -0.100849 -0.073038 -0.084726 -0.511515 -0.509592 -0.564997 -0.547201 0.006175 -0.585135 -0.567438 0.287289 -0.505171 0.335025 0.370109 0.141498 0.131826 -0.397698 -0.393712 -0.352696 -0.353110 -0.254894 -0.249213 -0.214451 -0.211848 0.294115 0.292986 0.264851 0.283268 0.283174 0.273801 0.275277 0.264076 0.260000 0.307950 0.272008 0.264890 0.265991 0.285918 0.263995 0.286257 0.265970 0.283203 0.237625 0.233118 0.270016 0.267383 0.233828 0.238019 0.244081 0.243920 1.00000 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 O 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 C -0.285967 -0.199367 -0.265026 -0.100849 0.221077 0.208261 0.036605 0.047382 -0.025645 0.020750 0.278183 0.231663 0.248785 0.287289 -0.221968 0.335025 0.370109 0.141498 0.131826 -0.160073 -0.160595 -0.082679 -0.085727 -0.021066 -0.011194 0.029630 0.032071 1.00000 -7.71973382e+00 1.77892337e-01 -6.09481467e-01 2.80966313e+02 -2.67194702e+01 2.86557411e+02 3.42068787e+01 9.72467512e+00 1.87266907e+02 -21.1234 -7.1910 -5.2476 -0.0029 -0.0011 -0.0007 5.5576 19.3823 23.8302 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.9541 18.5491 23.0776 41.3932 57.0147 80.7648 93.5463 125.7588 137.1757 148.3770 170.7897 194.8096 214.4150 227.0103 250.9454 268.6989 276.4283 299.9117 310.1541 332.5636 366.5498 377.7827 380.0784 391.4025 396.8385 413.8863 446.0501 455.1634 462.3495 476.3621 506.0087 517.6631 527.4864 533.7746 542.2718 593.7275 605.7638 631.9684 654.0918 664.5288 672.1393 690.3508 719.4581 732.3856 745.2365 757.9254 765.2195 766.0979 802.8418 818.1929 827.3941 851.4264 861.2516 861.7016 867.8460 878.2683 882.2678 888.6265 893.2324 908.5061 914.1881 946.9000 950.1689 980.5022 982.0162 985.2929 988.3519 1001.0039 1013.4754 1029.9340 1030.9880 1031.4042 1035.7398 1052.9374 1088.1133 1089.7908 1092.0805 1107.7128 1127.8855 1155.7636 1163.7672 1167.1897 1167.7629 1169.8083 1171.7546 1185.3549 1190.0422 1202.2508 1203.9651 1214.0286 1226.9765 1230.4318 1241.3762 1256.4779 1265.0039 1280.5138 1284.4036 1297.2762 1302.7353 1314.1852 1319.7254 1322.5044 1327.1791 1339.3773 1356.1317 1378.3848 1388.2187 1393.2045 1415.6024 1440.6858 1445.1594 1448.6401 1457.6435 1459.7393 1471.0761 1477.0274 1478.8313 1482.8704 1491.1880 1493.9871 1508.8719 1513.9997 1582.1337 1603.3669 1607.9255 1628.6229 1654.6300 3019.1573 3023.9376 3026.3365 3030.3683 3031.0681 3033.7901 3036.4653 3044.0479 3061.8474 3068.8868 3077.2014 3080.6347 3090.5480 3109.0137 3119.4095 3120.7229 3130.6842 3137.1086 3145.6172 3147.9814 3162.4725 3165.4509 3171.9855 3178.2304 3179.3830 3181.0350 3.9285 4.6926 4.4027 4.8432 5.3390 6.3418 5.4161 4.1274 1.2690 5.0466 4.6243 2.0166 5.2338 1.2073 4.9118 4.4400 2.1633 3.6638 4.9442 4.8649 6.3705 2.4694 2.4032 4.2921 3.4568 2.2444 2.9358 3.1979 3.4843 2.3828 3.7406 5.0134 4.2393 4.2792 3.7786 6.3555 6.8228 3.8642 5.5651 3.9086 6.1363 4.9839 5.1132 4.3452 3.3370 3.3786 1.3666 1.4047 1.6643 2.6867 4.3572 2.2673 2.0119 4.3644 1.4745 1.5231 2.7810 3.5793 4.5939 3.6091 3.0000 1.3868 1.4144 2.1826 4.1047 1.3198 1.3241 2.2648 1.8229 2.2117 1.6754 1.9915 2.3769 2.6757 1.2968 2.2557 2.0497 2.2834 1.2071 1.8591 1.2629 1.9446 2.0267 1.0910 1.0764 1.7665 1.5148 1.4395 1.5298 2.3298 1.4165 1.3111 3.1166 1.4918 1.4767 1.8382 1.4245 1.4224 1.4486 1.7184 1.3799 1.3702 1.4583 1.4029 1.4385 1.3739 7.5850 10.0574 1.1344 2.4171 1.1593 2.4974 1.0536 1.0572 2.5733 1.0624 1.0536 2.7224 1.0737 1.0609 1.0801 1.0577 6.5781 7.3186 7.1054 7.5238 10.1595 1.0739 1.0667 1.0671 1.0365 1.0844 1.0360 1.0625 1.0651 1.0868 1.0895 1.1013 1.1014 1.1040 1.1042 1.0895 1.0885 1.1048 1.1044 1.0891 1.0884 1.0944 1.0942 1.1018 1.0992 1.0997 1.1010 0.0006 0.0010 0.0014 0.0049 0.0102 0.0244 0.0279 0.0385 0.0141 0.0655 0.0795 0.0451 0.1418 0.0367 0.1822 0.1889 0.0974 0.1942 0.2802 0.3170 0.5043 0.2076 0.2045 0.3874 0.3207 0.2265 0.3442 0.3903 0.4388 0.3186 0.5643 0.7915 0.6950 0.7183 0.6547 1.3200 1.4751 0.9093 1.4028 1.0169 1.6333 1.3994 1.5594 1.3732 1.0919 1.1435 0.4715 0.4857 0.6320 1.0597 1.7575 0.9684 0.8793 1.9094 0.6543 0.6922 1.2754 1.6653 2.1595 1.7551 1.4772 0.7326 0.7523 1.2363 2.3322 0.7549 0.7621 1.3371 1.1031 1.3823 1.0492 1.2482 1.5023 1.7478 0.9046 1.5784 1.4403 1.6507 0.9048 1.4631 1.0077 1.5608 1.6284 0.8797 0.8707 1.4624 1.2640 1.2259 1.3065 2.0231 1.2564 1.1695 2.8297 1.3876 1.3923 1.7759 1.3846 1.4104 1.4485 1.7486 1.4160 1.4119 1.5134 1.4828 1.5587 1.5380 8.6124 11.5018 1.3393 2.9559 1.4265 3.0879 1.3189 1.3273 3.2810 1.3655 1.3576 3.5270 1.4067 1.3951 1.4488 1.4285 9.7014 11.0852 10.8235 11.7579 16.3879 5.7673 5.7471 5.7580 5.6078 5.8700 5.6182 5.7719 5.8149 6.0030 6.0454 6.1441 6.1583 6.2126 6.2883 6.2460 6.2456 6.3798 6.4039 6.3492 6.3550 6.4490 6.4598 6.5318 6.5417 6.5496 6.5640 1.1882 1.1279 0.5338 0.6234 1.7977 0.7180 1.4291 0.2272 0.7838 3.0903 8.4327 0.3218 0.3793 0.0622 1.0135 0.7368 0.2695 4.8472 0.8637 4.9994 0.9253 0.8294 0.6198 0.2141 0.5294 0.1363 4.3470 2.0084 3.2282 1.5071 0.8407 0.9456 4.3960 0.8197 3.5320 6.4416 3.6561 2.0654 9.3890 2.6320 7.1098 14.6494 0.6229 3.3123 8.3260 39.9405 108.3325 39.7905 6.2133 0.4564 22.8582 19.2758 1.6797 3.8136 1.1245 5.0479 32.7536 4.2218 22.9072 51.3267 10.2004 1.5160 2.1430 21.4385 84.5054 2.0366 0.9928 2.2949 2.2777 8.6053 30.5812 4.3793 220.8597 207.6718 1.7918 21.5369 1.4885 27.4007 5.7149 4.2311 0.0079 3.3437 5.1640 4.5526 2.0157 67.7157 0.5684 1.8868 19.5595 32.7623 1.5937 2.8078 224.1740 22.9289 54.4345 4.2390 0.8251 0.7426 23.2806 7.3898 4.5945 0.9684 2.9212 3.5695 0.5085 6.8556 2.8098 1.4532 9.2596 79.1702 27.4117 15.9446 7.0257 4.4614 146.1684 69.4035 22.3883 9.8408 48.2317 1.3162 17.2532 5.5421 36.4076 11.4327 15.7026 10.8280 98.1700 4.1443 6.9606 7.9579 3.2481 5.6741 8.6962 5.4735 11.8851 14.7752 12.6166 1.0210 15.3185 0.4297 20.4735 6.1320 9.2996 0.3923 4.8619 7.6395 6.4770 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