Gaussian 09 GINC-KIMIK2123 CBGUSER 000080400 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 450.3608999999996 0 1 AuxInfo=1/0/N:30,29,34,33,24,28,27,21,32,31,20,23,22,15,26,25,13,10,11,14,17,16,9,12,19,18,8,7,6,5,4,2,3,1/E:(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,30.1,31.1,32.1,33.1/rA:45SO1O1O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s6;s9;s9;s6;s1s10;s11s12;s10;s7s11;s8s15s16;s4s12;s5s14;s13;s15;s18;s19s22;s20s21;s7;s8s25;s22;s23;s27;s28s29;s25;s26;s31;s32s33;s20;s21;s24;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21899.inp" -scrdir="/scratch/" chk=000080400.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080400 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 18 19 20 20 21 21 22 22 23 24 25 25 26 27 27 28 28 29 29 30 31 31 32 32 33 33 34 2 3 6 13 18 19 9 12 16 25 17 26 10 11 13 15 14 16 14 18 20 19 17 21 17 22 23 24 35 24 36 23 27 28 37 26 31 32 29 38 30 39 30 40 41 33 42 34 43 34 44 45 1.443 1.4432 1.6732 1.7779 1.2246 1.2241 1.3354 1.346 1.3459 1.3402 1.3412 1.3462 1.3534 1.3619 1.3903 1.3753 1.4484 1.4247 1.41 1.4336 1.3671 1.4498 1.4292 1.418 1.435 1.4921 1.4953 1.4158 1.0827 1.432 1.0876 1.4109 1.3999 1.4004 1.0887 1.4054 1.3925 1.3924 1.3951 1.0866 1.3955 1.0867 1.3938 1.0863 1.0863 1.3934 1.0882 1.3939 1.0884 1.3866 1.0855 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 9 16 17 6 6 10 9 9 13 9 9 14 6 6 14 1 1 10 11 11 12 10 10 17 7 7 11 8 8 15 4 4 12 5 5 14 13 13 24 15 15 24 18 18 23 19 19 22 20 20 21 7 7 26 8 8 25 22 22 29 23 23 30 27 27 30 28 28 29 25 25 33 26 26 34 31 31 34 32 32 33 1 1 1 1 1 1 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 3 6 13 6 13 13 9 12 12 25 26 10 11 11 13 15 15 14 16 16 14 18 18 10 20 20 12 19 19 17 21 21 11 17 17 15 16 16 12 22 22 14 23 23 24 35 35 24 36 36 23 27 27 22 28 28 21 37 37 26 31 31 25 32 32 29 38 38 30 39 39 30 40 40 29 41 41 33 42 42 34 43 43 34 44 44 33 45 45 125.7983 105.5129 111.0486 105.5035 111.0481 92.026 107.9986 140.6523 111.3491 117.724 119.6285 122.2719 111.7647 125.9633 107.1369 122.6617 130.2015 102.8 114.1366 143.0634 104.8585 129.48 125.6615 110.5665 131.1535 118.28 109.2277 130.6 120.1723 115.6537 111.2647 133.0816 116.2675 122.3693 121.3632 121.5579 118.2205 120.2215 124.4341 120.8825 114.6834 122.7884 120.9087 116.3029 116.4354 122.4655 121.0991 121.0755 120.0365 118.888 121.2209 118.8738 119.9053 121.9591 118.5133 119.5276 122.743 118.8096 118.4474 120.8441 119.9123 119.2436 121.2136 119.8264 118.96 119.9834 121.354 118.6626 120.1156 121.3381 118.5463 120.2092 119.892 119.8988 120.2589 119.8666 119.8745 121.3216 119.8975 118.7809 121.4406 119.8549 118.7045 119.5058 120.1783 120.3159 119.5283 120.1643 120.3074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 3 3 6 6 1 1 12 12 1 1 9 9 25 25 16 16 26 26 17 17 6 6 11 11 6 6 10 10 9 9 15 15 9 9 13 13 9 9 16 16 9 9 14 14 6 6 18 18 6 6 14 14 1 1 10 10 11 11 12 12 10 10 21 21 10 10 17 17 7 7 11 11 4 4 12 12 5 5 14 14 13 13 35 35 15 15 36 36 18 18 27 27 18 18 23 23 19 19 22 22 7 7 31 31 7 7 26 26 8 8 25 25 22 22 38 38 23 23 39 39 27 27 40 40 25 25 42 42 26 26 43 43 31 31 44 44 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 6 6 6 6 6 6 13 13 13 13 13 13 9 9 9 9 12 12 12 12 16 16 25 25 17 17 26 26 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 17 17 17 17 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 23 23 23 23 27 27 27 27 28 28 28 28 26 26 26 26 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 30 30 30 30 33 33 33 33 34 34 34 34 34 34 34 34 9 12 9 12 9 12 10 20 10 20 10 20 10 11 10 11 14 18 14 18 11 17 26 31 15 16 25 32 13 15 13 15 14 16 14 16 1 20 1 20 17 21 17 21 12 19 12 19 7 17 7 17 11 19 11 19 4 22 4 22 24 35 24 35 5 23 5 23 8 16 8 16 24 36 24 36 8 15 8 15 23 27 23 27 22 28 22 28 21 37 21 37 20 37 20 37 19 28 19 28 29 38 29 38 30 39 30 39 8 32 8 32 33 42 33 42 34 43 34 43 30 40 30 40 29 41 29 41 28 41 28 41 34 44 34 44 33 45 33 45 32 45 32 45 112.4973 -67.4881 -112.5142 67.5005 -0.0094 -179.9948 -107.4754 72.5416 107.474 -72.509 0.0044 -179.9785 0.014 179.9989 -179.996 -0.0111 179.9819 0.0271 -0.0031 -179.958 -179.9881 -0.0015 -0.0043 179.981 179.9571 -0.0169 0.0118 179.9911 -0.0106 179.9842 -179.9932 0.0015 0.0194 -179.9949 -179.9964 -0.0107 0.0019 179.9874 -179.9923 -0.0068 0.02 179.996 -179.9865 -0.0106 -0.021 179.9615 -179.9993 -0.0168 179.9844 -0.0023 -0.0388 179.9744 0.0152 -179.9694 179.9723 -0.0123 0.0174 179.9498 -179.9288 0.0036 179.9913 -0.011 0.0094 -179.9929 0.1166 -179.9321 -179.9025 0.0488 179.9949 -0.0316 0.0256 179.9991 0.0246 -179.9937 179.995 -0.0233 0.0122 -179.9621 179.9982 0.0238 179.8989 -0.0665 -0.0362 179.9985 179.87 -0.1164 -0.0823 179.9313 0.0052 179.9922 -179.9926 -0.0055 -0.024 179.9889 179.9941 0.007 0.0777 -179.936 -179.9574 0.0289 179.9367 -0.0384 -0.0291 179.9958 179.9869 -0.0205 0.0001 179.9927 -0.0007 -179.9801 -179.986 0.0345 179.9989 0.0086 -0.0157 179.9941 179.9804 0.002 -0.0398 179.9817 0.0001 -179.9863 179.9759 -0.0106 -0.0292 179.9877 179.978 -0.0052 0.0292 -179.9877 -179.9844 -0.0013 0.0008 179.9995 179.9912 -0.0101 0.0252 -179.9819 -179.9961 -0.0032 -0.0053 -179.9981 179.996 0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 26565 NPrTT= 139347 LenC2= 21263 LenP2D= 65265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 6.34D-05 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01117 0.01355 0.01440 0.01582 0.01651 0.01709 0.01737 0.01753 0.01791 0.01800 0.01812 0.01816 0.01833 0.01850 0.01904 0.01936 0.02005 0.02066 0.02113 0.02116 0.02121 0.02153 0.02154 0.02157 0.02163 0.02179 0.02180 0.02182 0.02195 0.02203 0.02213 0.02215 0.02227 0.02235 0.02258 0.02400 0.02441 0.02482 0.03496 0.04140 0.04565 0.08568 0.09428 0.10054 0.10742 0.13608 0.15343 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16009 0.16017 0.16036 0.21999 0.22000 0.22080 0.22589 0.22721 0.23675 0.24323 0.24500 0.24509 0.24970 0.24998 0.24999 0.25000 0.25000 0.25000 0.25000 0.25012 0.25036 0.25053 0.25578 0.26159 0.27466 0.32193 0.32296 0.34309 0.34965 0.35008 0.35030 0.35100 0.35191 0.35207 0.35241 0.35251 0.35334 0.35341 0.35659 0.35775 0.37201 0.37724 0.38053 0.38736 0.39876 0.40415 0.40715 0.40985 0.41519 0.41891 0.42122 0.42679 0.42967 0.44714 0.45339 0.46036 0.46061 0.46262 0.46580 0.46800 0.46828 0.47212 0.47436 0.49324 0.50778 0.52171 0.52824 0.54609 0.54868 0.56212 0.57721 0.73419 0.92421 0.93507 0.99091 RFO step: Lambda=-6.91796306D-06. 1 2 0.00105476 0.00000065 0.00000159 0.00000156 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 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0.00013 0.00009 0.00012 0.00029 0.00037 -0.00033 -0.00025 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00004 0.00002 0.00011 0.00003 0.00009 0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00007 -0.00005 0.00000 0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 3.03869 3.03869 3.92077 3.66118 2.40607 2.39783 2.58413 2.62618 2.56050 2.60598 2.55949 2.60671 2.67335 2.65818 2.64619 2.67237 2.75443 2.76870 2.71408 2.76705 2.63345 2.79716 2.79118 2.68735 2.81755 2.82510 2.85801 2.70789 2.06567 2.67084 2.06615 2.70014 2.67426 2.67414 2.06864 2.74693 2.70512 2.70321 2.66408 2.06886 2.66613 2.06856 2.67698 2.06930 2.06951 2.63787 2.06731 2.63800 2.06793 2.71431 2.06975 2.06985 2.10100 1.92092 1.96040 1.92091 1.96041 1.51062 1.84869 2.55444 1.88006 2.05857 2.06132 2.08935 1.96716 2.22668 2.06110 2.08794 2.13414 1.81299 2.01363 2.45657 1.88846 2.18949 2.20523 1.91501 2.22809 2.14009 1.87611 2.33193 2.07514 2.03993 2.03243 2.21083 2.10925 2.10330 2.07063 2.04085 2.11477 2.12757 2.12806 2.15598 1.99914 2.14794 2.10629 2.02896 2.01719 2.15485 2.11114 2.10279 2.07195 2.10844 2.11486 2.07371 2.09461 2.14303 2.06041 2.07975 2.13973 2.06064 2.08281 2.12273 2.07653 2.08393 2.10569 2.08973 2.08777 2.09956 2.06156 2.12207 2.10423 2.06015 2.11881 2.09190 2.09542 2.09587 2.09633 2.09251 2.09434 2.09064 2.05374 2.13881 2.08946 2.06293 2.13080 2.10748 2.09414 2.08156 2.10710 2.09413 2.08196 1.96394 -1.17766 -1.96394 1.17765 0.00000 -3.14159 -1.92490 1.21671 1.92486 -1.21672 -0.00001 3.14159 0.00001 -3.14159 -3.14158 0.00000 3.14153 -0.00002 -0.00006 3.14157 3.14152 -0.00006 0.00000 -3.14159 -3.14148 -0.00005 -0.00001 -3.14157 -0.00002 3.14159 3.14158 0.00001 0.00006 -3.14157 -3.14154 0.00001 0.00002 -3.14158 -3.14159 -0.00001 -0.00005 3.14157 3.14156 0.00000 -0.00010 3.14149 3.14155 -0.00005 -3.14156 0.00002 -0.00003 3.14155 0.00010 -3.14148 -3.14154 0.00007 -0.00005 -3.14155 3.14159 0.00010 3.14159 -0.00001 0.00001 -3.14159 0.00034 3.14139 -3.14127 -0.00021 3.14151 0.00009 -0.00012 -3.14155 0.00001 3.14157 -3.14155 0.00002 0.00009 3.14151 -3.14149 -0.00007 -3.14159 -0.00001 -0.00010 3.14148 3.14128 -0.00035 0.00022 -3.14141 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14158 -3.14157 0.00002 -0.00006 3.14157 3.14155 -0.00001 -3.14157 0.00001 0.00000 3.14159 -3.14155 0.00002 0.00001 3.14158 0.00004 -3.14158 -3.14156 0.00001 3.14158 -0.00001 -0.00001 3.14159 3.14157 -0.00003 0.00000 3.14159 0.00000 3.14158 -3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00002 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001047 0.000118 0.005425 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.479253e-06 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 1 1 1 1 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 18 19 20 20 21 21 22 22 23 24 25 25 26 27 27 28 28 29 29 30 31 31 32 32 33 33 34 2 3 6 13 18 19 9 12 16 25 17 26 10 11 13 15 14 16 14 18 20 19 17 21 17 22 23 24 35 24 36 23 27 28 37 26 31 32 29 38 30 39 30 40 41 33 42 34 43 34 44 45 1.6073 1.6073 2.0775 1.9415 1.273 1.2688 1.3672 1.3893 1.3554 1.3791 1.3546 1.3794 1.4149 1.4074 1.4007 1.4145 1.4577 1.465 1.4368 1.4646 1.3933 1.4804 1.4767 1.4223 1.491 1.4955 1.5128 1.4333 1.0931 1.4131 1.0934 1.4287 1.4151 1.4151 1.0947 1.454 1.4315 1.4305 1.4099 1.0948 1.411 1.0946 1.4167 1.0951 1.0952 1.3961 1.094 1.3961 1.0943 1.4365 1.0953 1.0953 -DE/DX = 0.001|-DE/DX = 0.001|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 3 3 6 1 1 9 16 17 6 6 10 9 9 13 9 9 14 6 6 14 1 1 10 11 11 12 10 10 17 7 7 11 8 8 15 4 4 12 5 5 14 13 13 24 15 15 24 18 18 23 19 19 22 20 20 21 7 7 26 8 8 25 22 22 29 23 23 30 27 27 30 28 28 29 25 25 33 26 26 34 31 31 34 32 32 33 1 1 1 1 1 1 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 3 6 13 6 13 13 9 12 12 25 26 10 11 11 13 15 15 14 16 16 14 18 18 10 20 20 12 19 19 17 21 21 11 17 17 15 16 16 12 22 22 14 23 23 24 35 35 24 36 36 23 27 27 22 28 28 21 37 37 26 31 31 25 32 32 29 38 38 30 39 39 30 40 40 29 41 41 33 42 42 34 43 43 34 44 44 33 45 45 120.4321 110.0512 112.3191 110.0496 112.3183 86.4897 105.9106 146.34 107.7495 117.9425 118.1151 119.7974 112.6906 127.512 118.1346 119.6533 122.2121 103.8817 115.3919 140.7264 108.2149 125.4509 126.3341 109.6678 127.6283 122.7039 107.4633 133.6201 118.9166 116.8944 116.4346 126.671 120.8246 120.5105 118.6648 116.9485 121.1679 121.8836 121.9551 123.5152 114.5297 123.0943 120.6706 116.235 115.5347 123.496 120.9692 120.53 118.7161 120.7538 121.1924 118.7897 120.0178 122.7921 118.0409 119.1671 122.5846 118.0962 119.3192 121.6213 118.9867 119.392 120.6428 119.7382 119.6191 120.2931 118.1606 121.5463 120.5597 118.0803 121.36 119.8546 120.058 120.0874 120.1077 119.8936 119.9987 119.7922 117.7182 122.4896 119.7228 118.2389 122.0383 120.75 119.957 119.2929 120.7238 119.9598 119.3164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 13 13 2 2 3 3 6 6 1 1 12 12 1 1 9 9 25 25 16 16 26 26 17 17 6 6 11 11 6 6 10 10 9 9 15 15 9 9 13 13 9 9 16 16 9 9 14 14 6 6 18 18 6 6 14 14 1 1 10 10 11 11 12 12 10 10 21 21 10 10 17 17 7 7 11 11 4 4 12 12 5 5 14 14 13 13 35 35 15 15 36 36 18 18 27 27 18 18 23 23 19 19 22 22 7 7 31 31 7 7 26 26 8 8 25 25 22 22 38 38 23 23 39 39 27 27 40 40 25 25 42 42 26 26 43 43 31 31 44 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 6 6 6 6 6 6 13 13 13 13 13 13 9 9 9 9 12 12 12 12 16 16 25 25 17 17 26 26 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 18 18 18 18 20 20 20 20 19 19 19 19 17 17 17 17 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 23 23 23 23 27 27 27 27 28 28 28 28 26 26 26 26 31 31 31 31 32 32 32 32 29 29 29 29 30 30 30 30 30 30 30 30 33 33 33 33 34 34 34 34 34 34 34 9 12 9 12 9 12 10 20 10 20 10 20 10 11 10 11 14 18 14 18 11 17 26 31 15 16 25 32 13 15 13 15 14 16 14 16 1 20 1 20 17 21 17 21 12 19 12 19 7 17 7 17 11 19 11 19 4 22 4 22 24 35 24 35 5 23 5 23 8 16 8 16 24 36 24 36 8 15 8 15 23 27 23 27 22 28 22 28 21 37 21 37 20 37 20 37 19 28 19 28 29 38 29 38 30 39 30 39 8 32 8 32 33 42 33 42 34 43 34 43 30 40 30 40 29 41 29 41 28 41 28 41 34 44 34 44 33 45 33 45 32 45 32 112.4967 -67.5051 -112.4969 67.5013 -0.0006 -180.0024 -110.2513 69.7499 110.2496 -69.7492 0.0 180.0013 0.0011 -180.0004 -179.9978 0.0006 179.9957 -0.0046 -0.006 179.9936 180.0002 0.0016 -0.001 -180.001 -180.0046 0.0016 -0.0009 -180.0019 -0.0013 179.998 180.0005 -0.0002 0.0049 -179.9969 -179.9968 0.0014 0.0006 -180.0006 -179.9986 0.0002 0.0017 180.0003 180.0009 -0.0006 -0.0083 179.9877 179.9943 -0.0097 -180.0026 -0.004 -0.0053 179.9932 0.009 -179.9877 -179.9906 0.0127 0.005 -179.99 180.0046 0.0096 179.9987 -0.0011 0.0001 -179.9997 0.0399 179.9725 -179.9645 -0.0319 180.0016 -0.0046 0.0032 -180.0029 0.0006 180.0012 -180.0011 -0.0005 -0.002 180.0044 -180.0006 0.0058 -180.0059 -0.0082 -0.011 179.9867 179.9657 -0.0409 0.0313 -179.9752 -0.0001 -180.0004 -180.0003 -0.0006 -0.0003 180.0001 -180.0009 -0.0005 -0.0096 179.997 179.9928 -0.0006 -179.9967 0.002 0.001 179.9997 -179.9933 0.0043 0.0005 179.998 0.0006 -179.9984 -179.9994 0.0016 179.9992 -0.0002 -0.0008 179.9998 179.9995 0.0 -0.0016 179.9989 -0.0012 179.9987 -179.9999 0.0001 -0.0007 179.9988 -179.9982 0.0013 0.0011 -179.9984 -179.9989 0.0017 -0.0002 -179.9999 179.9993 -0.0005 0.0006 180.0007 180.0001 0.0002 0.0003 -179.9998 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 450.3608999999996 AuxInfo=1/0/N:30,29,34,33,24,28,27,21,32,31,20,23,22,15,26,25,13,10,11,14,17,16,9,12,19,18,8,7,6,5,4,2,3,1/E:(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,30.1,31.1,32.1,33.1/rA:45SO1O1O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s6;s9;s9;s6;s1s10;s11s12;s10;s7s11;s8s15s16;s4s12;s5s14;s13;s15;s18;s19s22;s20s21;s7;s8s25;s22;s23;s27;s28s29;s25;s26;s31;s32s33;s20;s21;s24;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.442982 0.000000 1.443203 2.569300 0.000000 3.436794 3.469071 3.470254 0.000000 6.206618 6.741594 6.741433 5.424338 0.000000 1.673155 2.484572 2.484586 2.982031 4.533539 0.000000 5.991734 6.713738 6.713666 6.823896 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4.138084 0.000000 2.749877 3.801113 3.801080 5.322751 5.707822 2.407059 4.259208 3.681243 1.414934 0.000000 4.124861 5.054908 5.054868 4.712447 3.178757 2.309636 2.453208 3.788837 1.407362 2.531373 0.000000 3.324261 4.038390 4.038331 2.395639 3.689224 1.389264 4.605866 6.052690 2.226520 3.567480 2.333756 0.000000 1.941487 2.953447 2.953427 5.312513 6.871884 2.755264 5.655979 4.875520 2.415173 1.400689 3.758822 4.127419 0.000000 4.365738 5.156349 5.156365 3.734289 2.419174 2.289655 3.296786 5.194054 2.256070 3.646392 1.457673 1.436850 4.619282 0.000000 4.127524 5.091661 5.091612 6.638106 6.006227 3.693664 3.823699 2.414273 2.446094 1.414527 2.973899 4.665286 2.464774 4.363265 0.000000 5.183938 6.126219 6.126151 6.177019 3.596404 3.640110 1.355374 2.479588 2.427995 2.904135 1.465012 3.797269 4.300619 2.752708 2.594177 0.000000 5.162110 6.120075 6.120033 6.990428 5.087341 4.150619 2.472242 1.354565 2.783942 2.464040 2.542601 4.735268 3.776883 3.990539 1.476750 1.490975 0.000000 3.968124 4.400382 4.400236 1.273047 4.290873 2.536765 5.884966 7.510705 3.643843 4.909449 3.758340 1.464551 5.233868 2.589027 6.089713 5.207678 6.198612 0.000000 5.745733 6.432423 6.432547 4.295014 1.268791 3.678672 3.617462 6.080843 3.725134 5.093746 2.700661 2.512565 6.099623 1.480353 5.673761 3.615922 5.044260 3.022615 0.000000 3.002284 3.724229 3.724203 6.596969 8.138823 4.146775 6.579454 5.204562 3.716649 2.451948 4.973675 5.520708 1.393292 5.960392 2.907604 5.247857 4.379340 6.604213 7.437278 0.000000 4.717142 5.576213 5.576164 7.719399 7.418498 4.818285 5.060279 2.940793 3.716990 2.411435 4.391912 5.936550 2.795735 5.760412 1.422278 3.935445 2.590830 7.312380 7.092565 2.496596 0.000000 5.441682 5.837991 5.837758 2.441220 3.723212 3.817101 6.048449 8.136880 4.679622 6.051484 4.368456 2.489979 6.570517 2.943758 7.077770 5.691533 6.910365 1.495487 2.582865 7.959159 8.395527 0.000000 6.138668 6.663165 6.663021 3.721386 2.420077 4.224115 5.129699 7.544348 4.700433 6.115060 3.971300 2.845611 6.907123 2.541678 6.904917 5.066129 6.443521 2.547733 1.512841 8.292551 8.299044 1.428729 0.000000 4.269865 5.010790 5.010749 7.690616 8.339398 4.981150 6.280355 4.350533 4.184542 2.770297 5.186330 6.271260 2.391090 6.407494 2.462085 5.050419 3.860203 7.514814 7.834924 1.433312 1.413147 8.759993 8.884972 0.000000 7.502958 8.407692 8.407590 8.338242 4.303730 5.967742 1.379126 2.461970 4.768717 5.036510 3.702400 5.944783 6.423125 4.668497 4.236117 2.343248 2.759368 7.253376 4.952362 7.134892 5.211921 7.420629 6.457474 6.565585 0.000000 7.493048 8.407769 8.407680 8.946741 5.585711 6.289549 2.473629 1.379381 4.960977 4.808753 4.239858 6.573441 6.098958 5.476688 3.683147 2.776871 2.344897 7.981372 6.053573 6.543662 4.320172 8.373193 7.564371 5.729451 1.454005 0.000000 6.396772 6.627862 6.627469 2.885488 4.883117 5.025657 7.422272 9.551895 6.014534 7.351295 5.780126 3.791402 7.739323 4.358892 8.439499 7.105503 8.320601 2.505506 3.869567 9.108598 9.727896 1.415147 2.463100 10.006309 8.786171 9.774728 0.000000 7.547389 8.025569 8.025339 4.892221 2.829692 5.637722 5.902156 8.542742 6.052305 7.461251 5.187772 4.260711 8.305424 3.829241 8.158456 6.103424 7.550052 3.833282 2.510781 9.686150 9.570315 2.452442 1.415105 10.229546 7.129763 8.375785 2.826365 0.000000 7.755895 7.994538 7.994099 4.294801 5.092674 6.257060 7.966974 10.349146 7.115254 8.497464 6.667922 4.940001 9.003908 5.210532 9.484649 7.870502 9.195549 3.807087 4.353154 10.387447 10.824707 2.450186 2.841163 11.210074 9.281972 10.405508 1.409919 2.450201 0.000000 8.256762 8.611450 8.611090 5.123934 4.240633 6.511754 7.300666 9.895724 7.129805 8.543949 6.417550 5.126527 9.251913 4.995916 9.359179 7.435627 8.854578 4.324209 3.819751 10.644803 10.752712 2.829000 2.454357 11.309285 8.539220 9.773525 2.446137 1.411006 1.416707 0.000000 8.834721 9.714034 9.713913 9.328751 4.606903 7.182088 2.421714 3.755249 6.066414 6.443267 4.874922 6.970797 7.836510 5.595901 5.666684 3.651489 4.190048 8.166796 5.534045 8.566411 6.604750 8.104735 6.967740 7.975140 1.431520 2.491274 9.398192 7.381887 9.699572 8.780752 0.000000 8.815235 9.711221 9.711132 10.377190 6.795502 7.701348 3.763571 2.430357 6.360346 6.088335 5.669973 8.003327 7.305853 6.887302 4.843969 4.206218 3.657371 9.407159 7.380540 7.577214 5.182498 9.760949 8.893081 6.582048 2.493283 1.430510 11.154193 9.618556 11.730416 11.026603 2.863575 0.000000 9.938257 10.819591 10.819467 10.670027 5.990688 8.405244 3.694589 4.218684 7.214563 7.405302 6.120304 8.294574 8.766191 6.946179 6.440861 4.789446 5.003392 9.528186 6.929888 9.338038 7.159476 9.498828 8.361887 8.568368 2.446263 2.839305 10.794224 8.742398 11.081466 10.133270 1.396072 2.462103 0.000000 9.929781 10.818528 10.818419 11.145306 6.957659 8.632990 4.220801 3.699717 7.340660 7.253299 6.454949 8.749818 8.533393 7.505937 6.095038 5.012736 4.789483 10.085875 7.745219 8.898977 6.546072 10.250584 9.232710 7.952804 2.841806 2.444588 11.602728 9.772759 12.026403 11.180401 2.462362 1.396142 1.436482 0.000000 3.242920 3.725093 3.725078 6.928301 9.065296 4.803976 7.649479 6.277126 4.609526 3.456883 5.934145 6.192922 2.194829 6.804195 4.000538 6.309248 5.472408 7.123075 8.283898 1.093130 3.482625 8.546551 9.021286 2.204947 8.227344 7.625278 9.600059 10.430923 10.930162 11.304054 9.658854 8.628285 10.426981 9.963532 0.000000 5.808487 6.640425 6.640377 8.727344 7.903433 5.798389 5.239515 2.652070 4.607999 3.405281 5.062216 6.832388 3.889138 6.492197 2.170916 4.316538 2.838554 8.245916 7.732238 3.484491 1.093429 9.247635 9.028850 2.184679 5.098630 3.967013 10.610239 10.238502 11.648166 11.478862 6.405617 4.561878 6.754098 5.956207 4.381936 0.000000 5.167030 5.794490 5.794452 8.693452 9.400413 6.047033 7.215668 5.025500 5.279168 3.864958 6.262423 7.353804 3.382423 7.500201 3.447938 6.038764 4.754285 8.573725 8.922668 2.174977 2.170313 9.840288 9.979585 1.094666 7.369789 6.391921 11.071798 11.323580 12.289619 12.402767 8.747494 7.069798 9.216143 8.463372 2.511508 2.508347 0.000000 6.213328 6.317168 6.316709 2.532553 5.840658 5.167759 8.177925 10.103211 6.318263 7.566050 6.315910 4.119354 7.757885 4.973231 8.764162 7.715238 8.819633 2.674449 4.739613 9.081996 9.975017 2.159524 3.443025 10.101481 9.554913 10.448815 1.094784 3.920823 2.191247 3.449334 10.264146 11.853891 11.658001 12.391607 9.455795 10.919018 11.135369 0.000000 8.194976 8.736662 8.736498 5.843100 2.458466 6.193026 5.568877 8.353803 6.388080 7.760945 5.332169 4.870716 8.740988 4.133782 8.285072 6.009925 7.495826 4.703187 2.667255 10.092827 9.707349 3.434847 2.158464 10.497105 6.678536 8.014226 3.920781 1.094618 3.451088 2.190137 6.737680 9.166725 8.054236 9.178924 10.911917 10.276682 11.582311 5.015039 0.000000 8.553338 8.705335 8.704815 4.954799 6.162559 7.189954 9.061063 11.435357 8.121151 9.484679 7.735587 5.917253 9.913218 6.280277 10.515978 8.957915 10.269790 4.680231 5.448078 11.284087 11.837544 3.442165 3.936214 12.166332 10.372780 11.500562 2.175697 3.442143 1.095054 2.182125 10.766954 12.824316 12.143819 13.108153 11.768723 12.684205 13.236769 2.531225 4.359101 0.000000 9.348781 9.693730 9.693346 6.197516 4.886184 7.581208 8.004179 10.700431 8.144468 9.559217 7.351023 6.192930 10.311103 5.963524 10.315393 8.273327 9.724456 5.419340 4.685417 11.702588 11.721350 3.924160 3.444253 12.328924 9.171972 10.471611 3.438399 2.174999 2.181259 1.095160 9.263694 11.664743 10.573554 11.705147 12.380180 12.408173 13.423479 4.358509 2.526523 2.513239 0.000000 9.051561 9.903397 9.903269 9.102698 3.973014 7.244322 2.619518 4.625713 6.271636 6.865740 4.956442 6.823401 8.265586 5.396719 6.278397 3.969570 4.820924 7.885402 5.052386 9.127545 7.349923 7.631252 6.389939 8.675184 2.168611 3.469875 8.850798 6.629585 9.016182 8.002337 1.093984 3.957191 2.187821 3.470202 10.210580 7.267144 9.516269 9.779847 5.890325 10.058744 8.401122 0.000000 9.026224 9.906709 9.906636 10.929638 7.737296 8.138507 4.641646 2.642856 6.773454 6.276684 6.280019 8.599329 7.366905 7.592998 4.924323 4.848587 3.991309 10.038075 8.226370 7.434474 4.953395 10.514375 9.736319 6.292436 3.475153 2.173761 11.921969 10.541017 12.577223 11.941864 3.957681 1.094313 3.467497 2.183507 8.435458 4.148906 6.622651 12.562783 10.144555 13.672236 12.621915 5.051085 0.000000 10.942106 11.810691 11.810557 11.470533 6.502076 9.337144 4.580848 5.313731 8.192490 8.455519 7.032985 9.124788 9.826913 7.736391 7.524446 5.765530 6.077410 10.290526 7.550822 10.425488 8.254509 10.133678 8.916078 9.663610 3.441912 3.934388 11.374386 9.141570 11.541898 10.499149 2.162350 3.443627 1.095280 2.191511 11.515510 7.835943 10.305700 12.288712 8.355504 12.578010 10.837262 2.530765 4.363562 0.000000 10.928533 11.808862 11.808753 12.234283 8.008887 9.693131 5.315797 4.588956 8.385726 8.222089 7.537293 9.839242 9.462169 8.601049 7.003204 6.087922 5.768500 11.180146 8.826631 9.731635 7.311180 11.340973 10.307901 8.696136 3.936941 3.440476 12.688505 10.811268 13.089948 12.215032 3.444001 2.162485 2.191810 1.095332 10.775009 6.609824 9.108416 13.484114 10.181458 14.167964 12.707174 4.367669 2.523750 2.508684 0.000000 0.1461938 0.0995832 0.0601116 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= 349 350 350 350 350 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 26565 NPrTT= 139347 LenC2= 20882 LenP2D= 63640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 7.50D-05 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 349 349 349 349 349 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1857.57203815025 -1856.49955543254 1.072482717712 -1857.62436733615 -1.124811903614 -1856.01639936820 1.607967967948 -1858.27457238745 -2.258173019250 -1858.26486794984 0.009704437608 -1858.33739170575 -0.072523755910 -1858.35669038369 -0.019298677937 -1858.35800255065 -0.001312166956 -1858.35832705445 -0.000324503801 -1858.35837395594 -0.000046901491 -1858.35837818130 -0.000004225362 -1858.35838034573 -0.000002164428 -1858.35834127394 0.000039071791 -1858.35833985385 0.000001420085 -1858.35834200147 -0.000002147618 -1858.35834206316 -0.000000061684 -1858.35834221298 -0.000000149827 -1858.35834222578 -0.000000012803 -1858.35834222643 -0.000000000648 -1858.35834222645 -0.000000000015 -1858.35834222659 -0.000000000142 -1858.35834223 22 1.854657372308e+03 -1.139016135692e+04 4.156612453724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2381382670. IVT= 434520 IEndB= 434520 NGot= 4160749568 MDV= 1804899119 LenX= 1804899119 LenY= 1804761778 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68635 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07319806e+00 8.35334887e-01 -2.00671504e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.073249501 0.006133358 0.000282953 0.076556526 -0.060807703 -0.159177608 0.076301063 -0.060783081 0.158903859 0.035757177 -0.059472935 0.000007334 -0.035489997 0.054113447 0.000027659 -0.002544924 0.025493664 0.000001381 0.020607457 0.002436736 -0.000002270 -0.014694738 -0.034228841 -0.000011024 -0.003448159 0.057984189 0.000037371 0.019034018 -0.028678576 0.000018622 0.020358885 0.011580449 -0.000024528 -0.009432530 0.029184608 -0.000007933 -0.050123023 -0.011630030 -0.000006248 -0.007399799 0.014380863 0.000001438 -0.011982746 -0.031621870 -0.000098941 0.016492426 0.031488220 0.000016214 -0.017144425 0.010876599 0.000055876 -0.009867303 0.046878667 -0.000039475 0.031515534 -0.027633144 0.000035131 -0.002113187 -0.019157030 -0.000002146 -0.007611842 -0.013764636 0.000042311 -0.004301484 -0.003794367 0.000013455 -0.002611453 0.001009085 -0.000004677 -0.015110409 0.015911533 -0.000028332 0.005012677 0.008997894 0.000040363 -0.011198662 -0.008749572 -0.000077302 0.008740433 -0.003757708 -0.000011519 -0.000763135 0.008835483 -0.000023314 0.011495321 -0.001767011 -0.000007728 0.001358145 0.011397257 0.000013446 -0.001248581 0.038754344 0.000007935 -0.037883546 0.006171666 0.000024135 0.024379927 0.017489833 0.000037796 -0.021021356 -0.021953883 -0.000047602 0.000856829 -0.008776397 0.000001508 -0.004709388 0.000995016 -0.000006177 -0.002889992 -0.002630106 0.000000175 -0.001339146 -0.007678941 0.000012239 -0.007935084 0.000325436 0.000004617 0.006083153 0.000493098 0.000001375 0.002110743 0.005777422 -0.000011163 0.006450021 -0.001162965 0.000005054 -0.000506477 -0.006032606 -0.000004062 -0.000072328 0.006427745 0.000005584 -0.006417120 0.000944792 -0.000005781 0.159177608 0.028484780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1858.49582557680 -1858.49586456166 -0.000038984856 -1858.49581029180 0.000054269853 -1858.49587461634 -0.000064324538 -1858.49588000855 -0.000005392208 -1858.49588010337 -0.000000094821 -1858.49588019125 -0.000000087874 -1858.49588020890 -0.000000017657 -1858.49588021238 -0.000000003472 -1858.49588021259 -0.000000000210 -1858.49588021259 -0.000000000002 -1858.49588021255 0.000000000037 -1858.49588021 12 1.850618476952e+03 -1.112135816630e+04 4.025362477114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2381382670. IVT= 434520 IEndB= 434520 NGot= 4160749568 MDV= 1804899119 LenX= 1804899119 LenY= 1804761778 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 68635 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.338630 -18.817394 -18.817392 -18.768261 -18.764700 -14.087163 -14.033818 -14.024679 -10.006545 -10.004718 -9.996378 -9.984773 -9.984509 -9.978595 -9.975973 -9.970978 -9.970952 -9.967627 -9.965415 -9.964635 -9.955743 -9.953410 -9.951375 -9.950293 -9.939289 -9.939016 -9.934060 -9.933014 -9.929947 -9.929450 -9.929389 -9.926084 -9.926036 -9.925186 -7.928940 -5.948967 -5.947430 -5.945824 -1.020236 -0.964143 -0.957627 -0.942834 -0.930495 -0.920720 -0.858612 -0.846417 -0.806332 -0.800282 -0.773182 -0.771924 -0.744671 -0.731261 -0.706414 -0.703798 -0.700053 -0.690815 -0.671370 -0.646635 -0.634951 -0.619937 -0.610797 -0.579426 -0.574703 -0.569089 -0.562874 -0.544026 -0.534495 -0.516758 -0.511999 -0.495438 -0.493932 -0.482607 -0.466372 -0.456679 -0.455564 -0.451018 -0.449946 -0.437891 -0.434104 -0.430083 -0.429835 -0.418690 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2.256001 2.759538 2.495729 2.153989 1.833292 2.626475 2.596783 2.820626 2.609579 3.075477 2.440208 2.561384 2.360694 2.396549 2.503721 2.297816 2.146354 2.409950 2.245361 2.484698 2.479691 2.368638 2.539675 2.492675 2.492637 2.479899 2.483901 2.675328 2.667067 2.713276 2.824085 2.651511 2.898584 2.840616 2.720972 2.742818 2.853818 2.784294 2.608705 2.838333 2.795537 2.777300 2.809069 2.690487 2.835197 2.703671 2.758311 2.845347 2.914317 2.741147 2.896830 2.923806 3.070961 2.702612 2.651711 2.692166 3.305590 2.948994 3.102233 2.957493 2.855854 2.765805 3.000113 2.914048 2.977825 3.105304 2.745517 3.058898 3.009790 3.110568 4.935565 3.651946 3.578261 2.933008 3.052531 4.286514 4.299830 4.295675 5.143941 5.235244 13.885241 13.880323 13.786148 29.767455 57.415296 57.413937 57.408862 57.413725 57.415843 57.412403 57.409687 57.403231 57.405570 57.403104 57.412120 57.412866 57.412527 57.397704 57.401470 57.402424 57.401056 57.399213 57.399917 57.397551 57.396968 57.392738 57.382118 57.386108 57.385456 57.392044 80.068378 80.066155 80.066357 105.856912 105.855508 105.844209 105.840364 495.478524 1.850618476952D+03 PT13103.100S 2017-06-12T00:20:22.000+02:00 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 S O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 1.123380 -0.484718 -0.484791 -0.153130 -0.132373 -0.664335 0.146705 0.076671 -0.049133 0.135655 0.319497 0.073719 -0.162922 0.129456 0.717185 -0.266446 -0.175177 -0.127445 -0.233887 -0.329891 -0.480889 0.328684 0.282995 -0.206960 0.048736 0.040133 -0.378176 -0.400595 -0.236650 -0.236754 -0.347780 -0.353155 -0.217236 -0.225939 0.277036 0.286579 0.243392 0.293642 0.293611 0.244676 0.244362 0.280800 0.267281 0.247528 0.246660 0.00000 -14.08716 -14.03382 -14.02468 -10.00654 -10.00472 -9.99638 -9.98477 -9.98451 -9.97859 -9.97597 -9.97098 -9.97095 -9.96763 -9.96541 -9.96463 -9.95574 -9.95341 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AuxInfo=1/0/N:30,29,34,33,24,28,27,21,32,31,20,23,22,15,26,25,13,10,11,14,17,16,9,12,19,18,8,7,6,5,4,2,3,1/E:(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,30.1,31.1,32.1,33.1/rA:45SO1O1O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s6;s9;s9;s6;s1s10;s11s12;s10;s7s11;s8s15s16;s4s12;s5s14;s13;s15;s18;s19s22;s20s21;s7;s8s25;s22;s23;s27;s28s29;s25;s26;s31;s32s33;s20;s21;s24;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000080400 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C26H11N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 450.3608999999996 0 1 AuxInfo=1/0/N:30,29,34,33,24,28,27,21,32,31,20,23,22,15,26,25,13,10,11,14,17,16,9,12,19,18,8,7,6,5,4,2,3,1/E:(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,30.1,31.1,32.1,33.1/rA:45SO1O1O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s6;s9;s9;s6;s1s10;s11s12;s10;s7s11;s8s15s16;s4s12;s5s14;s13;s15;s18;s19s22;s20s21;s7;s8s25;s22;s23;s27;s28s29;s25;s26;s31;s32s33;s20;s21;s24;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26436.inp" -scrdir="/scratch/" chk=000080400-Freq.chk nprocshared=4 mem=7GB #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 000080400 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001890 0.000265 0.014172 0.004654 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.488140e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3386.8813072878 370 872 370 118 118 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 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 0 450.3608999999996 AuxInfo=1/0/N:30,29,34,33,24,28,27,21,32,31,20,23,22,15,26,25,13,10,11,14,17,16,9,12,19,18,8,7,6,5,4,2,3,1/E:(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,30.1,31.1,32.1,33.1/rA:45SO1O1O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s6;s9;s9;s6;s1s10;s11s12;s10;s7s11;s8s15s16;s4s12;s5s14;s13;s15;s18;s19s22;s20s21;s7;s8s25;s22;s23;s27;s28s29;s25;s26;s31;s32s33;s20;s21;s24;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.607282 0.000000 1.607274 2.789928 0.000000 3.685499 3.900838 3.900667 0.000000 6.784328 7.507989 7.507893 5.563540 0.000000 2.077508 3.031354 3.031318 2.944548 4.708824 0.000000 6.464841 7.364985 7.364895 6.991318 3.122562 4.761009 0.000000 6.425445 7.349311 7.349247 8.336086 5.897273 5.504995 2.880159 0.000000 2.782551 3.814177 3.814147 4.262152 4.457000 1.367205 3.683069 4.138085 0.000000 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7.975140 1.431520 2.491274 9.398193 7.381886 9.699572 8.780752 0.000000 8.815236 9.711222 9.711132 10.377190 6.795502 7.701349 3.763571 2.430356 6.360347 6.088336 5.669973 8.003328 7.305854 6.887303 4.843969 4.206219 3.657371 9.407160 7.380541 7.577214 5.182497 9.760949 8.893081 6.582048 2.493283 1.430511 11.154193 9.618556 11.730416 11.026603 2.863576 0.000000 9.938257 10.819591 10.819467 10.670027 5.990687 8.405244 3.694589 4.218684 7.214562 7.405301 6.120304 8.294574 8.766191 6.946179 6.440860 4.789446 5.003392 9.528186 6.929888 9.338038 7.159476 9.498828 8.361886 8.568368 2.446263 2.839305 10.794224 8.742398 11.081465 10.133269 1.396071 2.462103 0.000000 9.929781 10.818528 10.818419 11.145306 6.957659 8.632990 4.220800 3.699717 7.340660 7.253299 6.454948 8.749818 8.533393 7.505937 6.095037 5.012736 4.789482 10.085875 7.745218 8.898976 6.546072 10.250583 9.232710 7.952803 2.841806 2.444588 11.602727 9.772758 12.026402 11.180401 2.462362 1.396142 1.436482 0.000000 3.242919 3.725093 3.725077 6.928300 9.065296 4.803975 7.649479 6.277126 4.609526 3.456882 5.934144 6.192921 2.194828 6.804195 4.000538 6.309248 5.472408 7.123074 8.283897 1.093130 3.482625 8.546551 9.021285 2.204947 8.227343 7.625277 9.600058 10.430923 10.930161 11.304054 9.658854 8.628285 10.426980 9.963531 0.000000 5.808487 6.640426 6.640378 8.727344 7.903432 5.798390 5.239515 2.652069 4.608000 3.405281 5.062215 6.832388 3.889139 6.492197 2.170916 4.316539 2.838554 8.245916 7.732239 3.484492 1.093429 9.247636 9.028850 2.184680 5.098629 3.967012 10.610240 10.238502 11.648165 11.478862 6.405617 4.561877 6.754098 5.956206 4.381936 0.000000 5.167030 5.794490 5.794452 8.693452 9.400413 6.047033 7.215668 5.025500 5.279168 3.864959 6.262422 7.353804 3.382423 7.500201 3.447938 6.038764 4.754284 8.573725 8.922668 2.174977 2.170313 9.840288 9.979584 1.094667 7.369788 6.391920 11.071798 11.323580 12.289618 12.402767 8.747494 7.069798 9.216142 8.463371 2.511509 2.508347 0.000000 6.213328 6.317168 6.316709 2.532554 5.840658 5.167759 8.177925 10.103211 6.318263 7.566050 6.315911 4.119354 7.757885 4.973231 8.764162 7.715238 8.819633 2.674449 4.739613 9.081997 9.975017 2.159524 3.443025 10.101481 9.554913 10.448815 1.094784 3.920823 2.191246 3.449333 10.264146 11.853892 11.658001 12.391607 9.455795 10.919018 11.135370 0.000000 8.194975 8.736662 8.736498 5.843100 2.458467 6.193026 5.568877 8.353803 6.388079 7.760945 5.332170 4.870716 8.740988 4.133782 8.285072 6.009925 7.495826 4.703187 2.667254 10.092826 9.707349 3.434847 2.158464 10.497105 6.678537 8.014227 3.920781 1.094618 3.451088 2.190137 6.737679 9.166726 8.054235 9.178924 10.911917 10.276682 11.582311 5.015039 0.000000 8.553337 8.705335 8.704815 4.954799 6.162559 7.189953 9.061062 11.435357 8.121150 9.484679 7.735587 5.917253 9.913218 6.280276 10.515978 8.957915 10.269790 4.680231 5.448078 11.284087 11.837544 3.442164 3.936214 12.166331 10.372780 11.500562 2.175697 3.442144 1.095055 2.182125 10.766954 12.824316 12.143818 13.108153 11.768722 12.684205 13.236769 2.531225 4.359101 0.000000 9.348781 9.693730 9.693346 6.197517 4.886185 7.581207 8.004179 10.700431 8.144468 9.559217 7.351023 6.192930 10.311103 5.963524 10.315394 8.273327 9.724456 5.419340 4.685417 11.702587 11.721350 3.924160 3.444253 12.328924 9.171972 10.471611 3.438399 2.174999 2.181259 1.095161 9.263694 11.664744 10.573554 11.705147 12.380179 12.408173 13.423479 4.358508 2.526523 2.513238 0.000000 9.051562 9.903398 9.903269 9.102698 3.973014 7.244322 2.619518 4.625713 6.271636 6.865740 4.956442 6.823402 8.265587 5.396719 6.278397 3.969570 4.820924 7.885403 5.052386 9.127545 7.349923 7.631252 6.389939 8.675184 2.168612 3.469875 8.850798 6.629585 9.016182 8.002337 1.093984 3.957192 2.187821 3.470202 10.210580 7.267144 9.516269 9.779847 5.890325 10.058744 8.401123 0.000000 9.026224 9.906709 9.906636 10.929638 7.737295 8.138508 4.641646 2.642855 6.773453 6.276684 6.280019 8.599329 7.366905 7.592998 4.924323 4.848587 3.991309 10.038075 8.226370 7.434474 4.953395 10.514375 9.736319 6.292435 3.475153 2.173761 11.921969 10.541017 12.577222 11.941864 3.957682 1.094312 3.467497 2.183507 8.435458 4.148905 6.622650 12.562783 10.144555 13.672236 12.621915 5.051086 0.000000 10.942106 11.810691 11.810556 11.470533 6.502075 9.337144 4.580847 5.313731 8.192490 8.455519 7.032985 9.124788 9.826913 7.736391 7.524445 5.765530 6.077410 10.290526 7.550822 10.425488 8.254509 10.133678 8.916077 9.663610 3.441912 3.934388 11.374386 9.141569 11.541897 10.499149 2.162349 3.443628 1.095280 2.191511 11.515509 7.835942 10.305699 12.288711 8.355504 12.578010 10.837262 2.530764 4.363562 0.000000 10.928533 11.808863 11.808753 12.234283 8.008886 9.693131 5.315797 4.588956 8.385726 8.222089 7.537292 9.839242 9.462170 8.601049 7.003203 6.087921 5.768500 11.180146 8.826631 9.731634 7.311180 11.340973 10.307901 8.696136 3.936941 3.440476 12.688505 10.811267 13.089947 12.215032 3.444001 2.162485 2.191810 1.095332 10.775008 6.609823 9.108416 13.484114 10.181458 14.167964 12.707174 4.367669 2.523749 2.508685 0.000000 C26H11N3O4S 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 0 450.3608999999996 AuxInfo=1/0/N:30,29,34,33,24,28,27,21,32,31,20,23,22,15,26,25,13,10,11,14,17,16,9,12,19,18,8,7,6,5,4,2,3,1/E:(32,33)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.2,28.2,30.1,31.1,32.1,33.1/rA:45SO1O1O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;s1;;;s6;s9;s9;s6;s1s10;s11s12;s10;s7s11;s8s15s16;s4s12;s5s14;s13;s15;s18;s19s22;s20s21;s7;s8s25;s22;s23;s27;s28s29;s25;s26;s31;s32s33;s20;s21;s24;s27;s28;s29;s30;s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1461938 0.0995832 0.0601116 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= 26565 NPrTT= 139347 LenC2= 20882 LenP2D= 63640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 7.50D-05 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 349 349 349 349 349 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1857.65336885096 -1855.97395198775 1.679416863209 -1854.90565881596 1.068293171785 -1855.79677996493 -0.891121148967 -1858.03036210848 -2.233582143545 -1857.90916748237 0.121194626107 -1857.54111498820 0.368052494166 -1858.37391921622 -0.832804228015 -1858.47577007852 -0.101850862305 -1858.48877017987 -0.013000101351 -1858.49442424986 -0.005654069986 -1858.49568008180 -0.001255831939 -1858.49585324539 -0.000173163595 -1858.49589381706 -0.000040571667 -1858.49590081665 -0.000006999586 -1858.49590841641 -0.000007599763 -1858.49591793632 -0.000009519911 -1858.49592635224 -0.000008415920 -1858.49591992294 0.000006429302 -1858.49591309902 0.000006823921 -1858.49577844421 0.000134654805 -1858.49584144881 -0.000063004600 -1858.49584117122 0.000000277594 -1858.49584147206 -0.000000300845 -1858.49584147628 -0.000000004217 -1858.49584147868 -0.000000002397 -1858.49584147946 -0.000000000787 -1858.49584147956 -0.000000000096 -1858.49584147955 0.000000000009 -1858.49584147959 -0.000000000038 -1858.49584148 30 1.850618583819e+03 -1.112135813378e+04 4.025362401192e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 434380 IEndB= 434380 NGot= 939524096 MDV= 939243627 LenX= 939243627 LenY= 939106286 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523272 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= 660000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.97D-14 1.00D-09 XBig12= 3.38D+03 2.88D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.97D-14 1.00D-09 XBig12= 1.05D+03 9.07D+00. 135 vectors produced by pass 2 Test12= 2.97D-14 1.00D-09 XBig12= 5.07D+00 2.82D-01. 135 vectors produced by pass 3 Test12= 2.97D-14 1.00D-09 XBig12= 4.84D-03 1.09D-02. 129 vectors produced by pass 4 Test12= 2.97D-14 1.00D-09 XBig12= 2.88D-06 1.53D-04. 50 vectors produced by pass 5 Test12= 2.97D-14 1.00D-09 XBig12= 5.99D-10 1.53D-06. 3 vectors produced by pass 6 Test12= 2.97D-14 1.00D-09 XBig12= 1.20D-13 2.45D-08. 3 vectors produced by pass 7 Test12= 2.97D-14 1.00D-09 XBig12= 1.07D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 725 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 421.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 583.463 16.369 542.909 0.019 -0.003 138.064 1215.394 191.0861445 .946 0.036 -0.008 316.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11624.500S 2017-06-12T01:09:02.000+02:00 -88.33864 -18.81739 -18.81739 -18.76827 -18.76470 -14.08717 -14.03381 -14.02468 -10.00655 -10.00472 -9.99637 -9.98477 -9.98450 -9.97860 -9.97598 -9.97098 -9.97094 -9.96762 -9.96541 -9.96463 -9.95574 -9.95341 -9.95137 -9.95029 -9.93929 -9.93902 -9.93406 -9.93301 -9.92995 -9.92945 -9.92939 -9.92609 -9.92603 -9.92519 -7.92894 -5.94897 -5.94743 -5.94583 -1.02024 -0.96415 -0.95763 -0.94284 -0.93049 -0.92071 -0.85861 -0.84641 -0.80633 -0.80028 -0.77318 -0.77192 -0.74467 -0.73126 -0.70641 -0.70380 -0.70005 -0.69082 -0.67137 -0.64663 -0.63495 -0.61994 -0.61080 -0.57943 -0.57470 -0.56909 -0.56287 -0.54403 -0.53450 -0.51676 -0.51200 -0.49544 -0.49393 -0.48261 -0.46637 -0.45668 -0.45556 -0.45102 -0.44995 -0.43789 -0.43411 -0.43008 -0.42984 -0.41869 -0.41645 -0.41012 -0.40727 -0.40107 -0.39689 -0.39284 -0.39243 -0.37642 -0.37203 -0.37200 -0.36644 -0.36315 -0.36164 -0.34182 -0.33984 -0.33819 -0.33557 -0.33042 -0.32788 -0.32047 -0.30737 -0.29467 -0.29326 -0.28824 -0.28676 -0.27567 -0.27145 -0.26273 -0.25139 -0.24665 -0.24019 -0.23597 -0.22425 -0.22128 -0.21923 -0.20577 -0.17201 -0.14424 -0.13098 -0.11550 -0.10376 -0.08739 -0.07277 -0.06129 -0.04641 -0.04390 -0.04242 -0.01464 0.00020 0.00404 0.03781 0.05170 0.08012 0.08694 0.09034 0.09251 0.09560 0.10328 0.10618 0.11786 0.11860 0.12027 0.12500 0.12758 0.13243 0.13481 0.13656 0.14075 0.15094 0.15439 0.16230 0.16758 0.17181 0.17965 0.18182 0.18507 0.19282 0.19831 0.20258 0.20816 0.21137 0.21826 0.22247 0.22477 0.22963 0.23177 0.24100 0.24352 0.24901 0.25365 0.25901 0.26486 0.26681 0.27066 0.27358 0.27784 0.28261 0.28553 0.28829 0.29080 0.29303 0.29991 0.30305 0.30618 0.31089 0.31673 0.31675 0.32124 0.32428 0.32579 0.32796 0.33214 0.33603 0.33754 0.34163 0.35091 0.35339 0.35420 0.35441 0.35536 0.36446 0.36525 0.37042 0.37512 0.37841 0.38080 0.38345 0.38723 0.39285 0.39482 0.39615 0.40056 0.40348 0.40826 0.41918 0.41982 0.42425 0.43162 0.43538 0.43867 0.44848 0.44906 0.45260 0.46462 0.46511 0.47848 0.48665 0.48971 0.49055 0.49784 0.50835 0.51057 0.52288 0.52545 0.53227 0.54228 0.54230 0.54849 0.55153 0.56451 0.56673 0.57818 0.58111 0.58162 0.59208 0.59796 0.59927 0.60036 0.60419 0.60957 0.62163 0.63142 0.63535 0.64078 0.64215 0.64477 0.65788 0.66358 0.67875 0.67911 0.70254 0.70878 0.70956 0.71672 0.71995 0.72964 0.74143 0.76184 0.76257 0.76277 0.78042 0.79869 0.79996 0.82713 0.83437 0.84149 0.85398 0.86289 0.88655 0.89261 0.89998 0.91128 0.91729 0.92068 0.93018 0.94373 0.95376 0.96467 0.97063 0.97764 0.98174 0.99215 0.99855 1.00648 1.01136 1.02314 1.03123 1.04589 1.07778 1.08046 1.10376 1.11040 1.12249 1.12500 1.13651 1.15303 1.15701 1.16875 1.17701 1.18747 1.19028 1.19529 1.22586 1.23960 1.24734 1.25826 1.28127 1.30334 1.30800 1.31384 1.31805 1.40387 1.43608 1.46507 1.47113 1.50299 1.56235 1.56455 1.68432 1.73841 5.02073 5.06672 5.09183 7.41397 22.21340 22.32042 22.39591 22.45521 22.47836 22.52310 22.53614 22.55016 22.55139 22.56059 22.57127 22.58810 22.60420 22.63264 22.64307 22.64870 22.65577 22.68263 22.68741 22.70365 22.71470 22.73889 22.74839 22.76626 22.77374 22.82418 31.50904 31.55745 31.56736 41.36348 41.38598 41.53716 41.56063 191.66298 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 S O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.968200 -0.437967 -0.437970 -0.182502 -0.157451 -0.417816 0.094614 0.033112 0.017658 0.238586 0.325316 -0.070879 -0.209505 0.173603 0.574846 -0.169572 -0.301941 -0.172701 -0.207838 -0.313978 -0.455471 0.351713 0.280055 -0.211363 0.046037 0.069403 -0.374056 -0.389104 -0.235812 -0.233504 -0.328336 -0.341014 -0.213514 -0.216378 0.274590 0.297966 0.247407 0.292807 0.291086 0.241415 0.240518 0.279371 0.262812 0.239177 0.238380 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C C C 0.968200 -0.437967 -0.437970 -0.182502 -0.157451 -0.417816 0.094614 0.033112 0.017658 0.238586 0.325316 -0.070879 -0.209505 0.173603 0.574846 -0.169572 -0.301941 -0.172701 -0.207838 -0.039388 -0.157505 0.351713 0.280055 0.036044 0.046037 0.069403 -0.081249 -0.098019 0.005603 0.007014 -0.048964 -0.078202 0.025663 0.022002 0.00000 -2.19542725e+00 -5.20991818e-01 -3.78383552e-04 5.83462636e+02 1.63687556e+01 5.42908778e+02 1.85249536e-02 -3.30889204e-03 1.38063846e+02 -0.0001 0.0012 0.0015 2.1803 4.2843 7.9483 32.4957 32.9449 41.8706 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4840 32.9305 41.8293 58.4531 66.0327 72.7493 98.4162 104.3722 112.6129 128.5852 159.9346 172.7124 176.4499 202.3224 213.5122 230.3557 236.9839 245.2706 269.4131 276.3004 291.3249 316.3052 344.8738 353.2907 354.0980 369.4079 391.5535 426.7259 445.3980 449.4659 453.8115 454.0325 459.9848 488.3547 491.2184 521.3100 522.9714 542.0681 553.5300 579.0352 585.7278 598.6461 600.5575 627.7063 647.9138 692.6935 698.9919 710.1166 714.6706 718.8602 728.1566 733.6193 746.0873 777.5641 777.5959 787.8297 798.9392 806.9758 852.8929 857.7326 874.8584 887.6689 888.4927 907.9202 928.4303 935.2106 940.2804 952.0096 977.0675 989.1778 997.0288 997.5661 1003.5123 1005.8106 1006.9512 1014.4951 1035.0770 1039.0438 1061.4399 1084.2580 1105.6075 1118.7069 1153.0798 1164.8763 1172.5590 1181.9440 1192.1569 1226.1939 1236.3073 1241.7251 1270.4550 1275.6903 1283.2261 1299.6039 1316.9512 1349.1916 1369.7099 1392.6214 1397.4950 1404.9328 1417.8461 1432.3396 1440.6432 1444.6555 1456.9042 1466.0998 1467.9283 1498.9249 1508.1750 1537.3733 1541.0896 1550.7043 1559.0176 1589.2172 1603.6947 1609.1476 1617.3513 1642.3772 3137.1920 3138.2534 3150.4797 3151.5237 3153.5211 3159.8518 3166.0612 3171.0370 3173.9076 3176.0467 3182.7160 6.9833 7.6702 11.5851 5.6332 8.0703 6.7163 7.8035 8.9857 10.3858 5.2186 8.2408 5.7008 7.1900 12.7107 6.7621 7.2382 7.6978 7.6710 7.9236 6.6354 6.9790 7.0284 6.5986 10.5973 12.0374 7.0939 14.9743 3.4964 5.3125 11.0316 5.0955 8.6015 10.7713 3.8658 10.1886 9.2304 4.2028 4.6117 7.5746 5.0928 7.8032 9.5796 6.1417 10.0994 6.9633 8.3020 4.9076 3.9479 8.2895 7.5942 4.3093 7.6471 3.1380 1.2844 6.8601 1.9580 2.4971 1.7903 16.4644 3.1508 7.3762 8.5575 1.6489 2.3676 8.6015 1.7977 8.8496 2.1790 1.3540 19.9421 1.3938 7.1050 1.3322 1.4799 2.1217 1.3642 2.2045 2.3680 5.4361 2.5187 3.1721 1.6834 1.7015 1.2429 1.0934 1.4554 2.8613 2.5155 3.2299 2.4789 3.8129 1.8941 3.9721 7.1266 2.3904 5.4399 4.4432 10.0000 6.3025 6.1631 3.7568 3.1723 3.2401 4.6078 3.9956 3.1861 3.2851 6.9847 9.8249 6.8487 9.4543 10.0667 9.5445 8.0886 8.4547 6.8119 6.8517 10.9986 1.0861 1.0862 1.0900 1.0897 1.0877 1.0946 1.0962 1.1006 1.0928 1.1003 1.0983 0.0043 0.0049 0.0119 0.0113 0.0207 0.0209 0.0445 0.0577 0.0776 0.0508 0.1242 0.1002 0.1319 0.3066 0.1816 0.2263 0.2547 0.2719 0.3389 0.2985 0.3490 0.4143 0.4624 0.7793 0.8893 0.5704 1.3526 0.3751 0.6209 1.3131 0.6183 1.0447 1.3428 0.5432 1.4485 1.4780 0.6772 0.7984 1.3674 1.0061 1.5773 2.0227 1.3051 2.3445 1.7223 2.3470 1.4127 1.1729 2.4945 2.3122 1.3462 2.4249 1.0292 0.4575 2.4439 0.7160 0.9391 0.6869 7.0565 1.3658 3.3263 3.9728 0.7669 1.1499 4.3684 0.9264 4.6099 1.1636 0.7616 11.4966 0.8163 4.1658 0.7904 0.8821 1.2675 0.8273 1.3916 1.5062 3.6085 1.7446 2.2845 1.2413 1.3329 0.9936 0.8857 1.1979 2.3960 2.2284 2.9087 2.2519 3.6260 1.8161 3.8537 7.0917 2.4427 5.8343 4.9114 11.4266 7.2521 7.1674 4.4497 3.8345 3.9621 5.6660 4.9968 4.0349 4.1706 9.2460 13.1669 9.5371 13.2292 14.2624 13.6680 12.0363 12.8113 10.3923 10.5599 17.4797 6.2982 6.3030 6.3740 6.3770 6.3729 6.4395 6.4739 6.5206 6.4863 6.5393 6.5550 1.6028 2.9839 0.1596 1.1716 0.6016 0.0826 3.8404 0.0516 0.0301 0.2242 1.9665 0.0014 3.7317 1.3046 0.0270 8.3679 0.7739 0.0119 0.4806 5.7669 2.1597 24.6995 0.0995 38.4450 46.4500 3.4542 37.5444 1.8544 5.4172 10.0889 3.3897 18.5066 6.0400 0.6539 3.9478 8.4930 1.2885 0.8081 0.1366 0.0108 13.6303 2.6148 0.9369 1.7208 5.2483 0.1643 16.9081 39.4196 1.3240 0.3822 8.8043 6.9701 11.7278 47.0082 9.3048 83.6495 41.9340 16.1511 115.7974 0.2999 5.0024 20.0344 0.0099 0.0448 40.5742 0.0331 114.5855 1.2968 2.5443 70.0769 4.5977 39.6021 0.0447 1.5515 9.8984 0.0278 2.1987 5.2510 32.2400 10.1477 0.3834 4.9139 4.2573 4.4427 19.3497 4.4865 17.2327 59.3799 214.9400 75.1759 2.4812 1.0302 165.6258 49.8695 19.8351 29.1748 46.3752 11.6428 18.4488 37.3571 9.3266 86.8239 85.9711 45.4156 47.7771 9.0306 26.6628 60.5101 4.1351 19.9424 78.3879 218.1120 3.1004 16.7367 28.8538 5.7756 4.8225 21.1530 3.6109 2.2827 4.3566 7.0907 2.8775 1.5098 12.9858 41.6071 1.6348 32.6129 5.3011 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 -0.12 -0.03 0.15 0.12 0.03 0.15 0.00 0.00 0.16 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.25 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.16 0.00 0.00 -0.11 0.00 0.00 -0.18 0.00 0.00 0.19 0.00 0.00 -0.01 0.00 0.00 0.20 0.00 0.00 0.10 0.00 0.00 -0.18 0.00 0.00 -0.29 0.00 0.00 -0.33 0.00 0.00 0.04 0.00 0.00 -0.21 0.00 0.00 -0.13 0.00 0.00 -0.25 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