Gaussian 09 GINC-KIMIK2022 CBGUSER 000008226 EM64L-G09RevD.01 16-Apr-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 314.2328999999998 0 1 AuxInfo=1/0/N:25,16,23,21,19,20,14,8,18,10,24,11,9,22,12,7,15,6,13,17,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,12.3,15.3,16.3,17.3,19.3,20.3,25.1/rA:50O1ONNNCC3CCCC3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s3s9;s8;s7;s11s12;s7s9;s4s13;s3;s1s5s9;s4s11;s12;s15;s19s20;s5;s22;s2s22;s23;s6;s8;s8;s9;s10;s10;s14;s16;s16;s16;s18;s19;s4;s20;s5;s21;s22;s23;s23;s24;s24;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15997.inp" -scrdir="/scratch/" chk=000008226.chk nprocshared=4 mem=7GB #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 000008226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 16 16 16 18 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 25 17 24 50 6 10 16 15 18 38 17 22 40 7 8 26 12 14 11 27 28 10 14 17 29 30 31 13 18 13 19 15 32 20 33 34 35 36 21 37 21 39 41 23 24 42 25 43 44 45 46 47 48 49 1.2283 1.4232 0.9716 1.4902 1.4702 1.4666 1.378 1.3783 1.0106 1.3842 1.445 1.0156 1.5584 1.574 1.1019 1.4801 1.3444 1.487 1.0957 1.0978 1.5307 1.4976 1.4987 1.0974 1.0983 1.0993 1.4101 1.3751 1.3998 1.4002 1.385 1.0871 1.3956 1.0964 1.0938 1.0958 1.0809 1.4023 1.0869 1.4038 1.0842 1.0879 1.5345 1.5289 1.0969 1.5235 1.0945 1.097 1.0959 1.0931 1.0945 1.0935 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 6 6 10 15 15 18 17 17 22 3 3 3 7 7 8 6 6 12 6 6 6 11 11 27 10 10 10 14 14 17 3 3 3 9 9 30 8 8 13 7 7 13 11 11 12 7 7 9 4 4 13 3 3 3 33 33 34 1 1 5 4 4 11 12 12 21 15 15 21 19 19 20 5 5 5 23 23 24 22 22 22 25 25 43 2 2 2 22 22 45 23 23 23 47 47 48 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 50 10 16 16 18 38 38 22 40 40 7 8 26 8 26 26 12 14 14 11 27 28 27 28 28 14 17 29 17 29 29 9 30 31 30 31 31 13 18 18 13 19 19 12 15 15 9 32 32 13 20 20 33 34 35 34 35 35 5 9 9 11 36 36 21 37 37 21 39 39 20 41 41 23 24 42 24 42 42 25 43 44 43 44 44 22 45 46 45 46 46 47 48 49 48 49 49 108.0194 110.9582 112.258 109.2996 110.2686 124.9567 124.774 123.1619 118.7238 117.9389 113.0421 109.3022 108.5846 113.0393 105.0932 107.468 117.6166 121.3236 121.0501 111.036 110.4731 109.958 108.8605 108.5991 107.8328 112.6394 109.6164 109.0804 106.9511 107.5747 110.9659 110.4786 110.1946 110.4104 107.7294 111.5986 106.31 119.8111 133.0679 107.1161 113.8314 128.9755 117.191 129.2063 108.8198 121.9733 121.7586 121.0118 117.229 106.1298 132.3067 121.5635 110.5465 111.5396 112.1195 105.5497 108.1024 108.7115 125.9058 121.8384 112.2472 107.6649 120.3985 131.9361 120.6055 120.846 118.5453 116.7804 121.8932 121.3264 121.8863 119.1179 118.9955 111.0432 109.5886 106.8975 110.726 109.2635 109.2299 112.7344 110.6712 110.9944 106.8898 109.5207 105.7157 109.4001 107.8494 108.7302 110.8862 112.5849 107.2466 111.2327 111.8537 109.8188 108.7849 107.8839 107.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 50 10 10 10 16 16 16 6 6 6 16 16 16 6 6 6 10 10 10 18 18 38 38 15 15 38 38 22 22 40 40 17 17 17 40 40 40 3 3 8 8 26 26 3 3 3 7 7 7 26 26 26 6 6 14 14 6 6 12 12 6 6 27 27 28 28 14 14 14 17 17 17 29 29 29 10 10 17 17 29 29 10 10 14 14 29 29 8 8 18 18 8 8 13 13 7 7 19 19 7 7 13 13 11 11 12 12 4 4 13 13 12 12 37 37 15 15 39 39 5 5 5 24 24 24 42 42 42 5 5 5 23 23 23 42 42 42 22 22 22 43 43 43 44 44 44 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 6 6 6 6 6 6 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 13 13 13 13 18 18 18 18 13 13 13 13 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 22 45 46 7 8 26 7 8 26 9 30 31 9 30 31 33 34 35 33 34 35 13 20 13 20 11 36 11 36 1 9 1 9 23 24 42 23 24 42 12 14 12 14 12 14 11 27 28 11 27 28 11 27 28 13 19 13 19 9 32 9 32 13 18 13 18 13 18 3 30 31 3 30 31 3 30 31 7 32 7 32 7 32 1 5 1 5 1 5 12 15 12 15 4 36 4 36 11 15 11 15 21 37 21 37 4 20 4 20 21 39 21 39 20 41 20 41 19 41 19 41 25 43 44 25 43 44 25 43 44 2 45 46 2 45 46 2 45 46 47 48 49 47 48 49 47 48 49 59.8181 -60.8782 -176.8597 43.8474 170.6883 -72.3553 166.4753 -66.6838 50.2726 -63.7086 177.3625 60.2242 171.9658 53.0369 -64.1014 -178.0217 64.8669 -57.3226 -54.4611 -171.5724 66.2381 -0.2794 179.6866 -179.9772 -0.0112 0.1793 -179.6043 179.8778 0.0942 -0.0044 178.9337 -175.0866 3.8515 59.416 -177.9419 -59.6822 -125.4656 -2.8235 115.4362 168.4281 -10.4525 43.5916 -135.289 -73.3153 107.8041 -168.9604 70.1568 -48.7477 -42.1179 -163.0006 78.0948 73.3795 -47.5033 -166.4078 -21.4297 158.0076 157.4541 -23.1085 -3.5413 176.1691 177.6164 -2.6731 22.6498 -158.2787 144.4784 -36.4501 -98.3662 80.7053 48.7808 169.1964 -74.4651 167.7281 -71.8563 44.4823 -70.5887 49.8269 166.1654 -15.4043 164.8748 -135.8945 44.3845 104.836 -74.885 -59.5592 121.4532 62.8416 -116.1459 179.8961 0.9086 -0.6124 179.1226 -179.9027 -0.1677 -179.1626 0.5865 -0.0055 179.7435 -0.7919 179.5038 179.6998 -0.0045 -179.4778 -0.1429 -0.0564 179.2785 0.2716 -179.6989 -179.9705 0.059 179.9891 0.0453 -0.0492 -179.993 0.0662 179.8738 -179.2837 0.5239 -0.0124 -179.8202 179.9318 0.124 -177.0374 -57.3827 59.6741 60.9806 -179.3647 -62.3079 -59.369 60.2857 177.3426 -62.8 56.0292 176.1893 60.0304 178.8596 -60.9804 -179.6001 -60.7708 59.3892 51.8596 -70.0136 171.2146 -69.9582 168.1687 49.3968 175.9637 54.0906 -64.6813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102075 LenC2= 16474 LenP2D= 50898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.49D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00160 0.00187 0.00355 0.00413 0.00507 0.00619 0.00784 0.00797 0.00865 0.01029 0.01281 0.01464 0.01569 0.01702 0.01753 0.01838 0.01909 0.01982 0.02049 0.02066 0.02080 0.02098 0.02105 0.02114 0.02175 0.02247 0.03250 0.03397 0.03562 0.03658 0.03881 0.04077 0.04320 0.04685 0.04793 0.05095 0.05326 0.05390 0.05559 0.05611 0.05678 0.05903 0.05960 0.06186 0.06376 0.06411 0.06632 0.07021 0.07488 0.08409 0.08940 0.08983 0.09535 0.09890 0.11647 0.12239 0.13193 0.14156 0.14908 0.15512 0.15766 0.15912 0.15957 0.15988 0.15996 0.16000 0.16003 0.16007 0.16034 0.16061 0.16112 0.16166 0.16281 0.16812 0.17313 0.17968 0.19462 0.20246 0.21029 0.21891 0.22102 0.22153 0.23100 0.23518 0.23708 0.24155 0.24793 0.24874 0.25186 0.25425 0.25865 0.27849 0.28582 0.29513 0.30479 0.30926 0.31220 0.32231 0.32673 0.33444 0.33633 0.33797 0.33885 0.33925 0.34002 0.34070 0.34097 0.34103 0.34179 0.34230 0.34234 0.34261 0.34307 0.34351 0.34396 0.34504 0.34608 0.34737 0.35054 0.35169 0.35196 0.35502 0.35647 0.35811 0.35915 0.36036 0.40542 0.40785 0.41519 0.42148 0.44194 0.44785 0.45200 0.45327 0.45887 0.46016 0.46744 0.48403 0.49559 0.50356 0.53110 0.54381 0.87353 RFO step: Lambda=-1.41583245D-08. 1 2 3 0.00462167 0.00000927 0.00000000 0.00000355 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.39811 2.78046 1.87324 2.81506 2.80677 2.79530 2.64973 2.67700 1.92222 2.62201 2.80599 1.93270 2.92164 2.97089 2.12626 2.80550 2.57589 2.84955 2.08669 2.09448 2.90696 2.87110 2.92010 2.10161 2.08718 2.10725 2.71104 2.63288 2.67189 2.67432 2.69394 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2.14969 2.08198 2.05145 1.84651 2.33824 2.09835 1.90327 1.93590 1.97430 1.87446 1.88445 1.88821 2.12585 2.15968 1.99749 1.90250 2.10235 2.27833 2.10420 2.10415 2.07427 2.03682 2.14076 2.10559 2.14380 2.06984 2.06944 1.90225 1.91781 1.87679 1.97768 1.91766 1.86895 1.97994 1.89197 1.89729 1.90738 1.90485 1.87986 1.95630 1.94214 1.83268 1.90447 1.92601 1.90080 1.94313 1.94607 1.92954 1.88723 1.88089 1.87421 1.16938 -0.96870 -3.02246 0.76076 2.94731 -1.29160 2.96671 -1.12993 0.91435 -1.16579 3.02380 0.95526 2.89407 0.80048 -1.26806 -3.10931 1.11305 -1.01223 -0.88915 -2.94997 1.20794 -0.00432 3.12344 3.13454 -0.02088 -0.00322 -3.14026 3.14107 0.00403 0.01958 -3.14070 3.04903 -0.11125 2.77379 -1.33268 0.69577 -0.25661 1.92011 -2.33463 2.99960 -0.15087 0.83793 -2.31254 -1.18794 1.94477 -3.02574 1.11623 -0.90887 -0.85001 -2.99122 1.26686 1.17222 -0.96899 -2.99410 -0.38355 2.73201 2.76700 -0.40063 -0.06762 3.08763 3.06448 -0.06344 0.46262 -2.70875 2.58978 -0.58158 -1.61095 1.50087 0.88391 2.96048 -1.28033 3.01540 -1.19122 0.85116 -1.19253 0.88404 2.92642 -0.29959 2.82856 -2.44055 0.68760 1.77063 -1.38440 -0.35145 2.80924 1.77188 -1.35062 -2.42993 0.73076 -0.01533 3.10759 -3.13509 -0.01217 -3.10504 0.03139 0.00932 -3.13744 -0.03966 3.12299 3.12489 0.00435 -3.12656 -0.02156 -0.01111 3.09389 0.01018 -3.11989 3.13395 0.00388 -3.13127 0.01614 -0.00507 -3.14085 0.01032 3.13605 -3.09530 0.03043 -0.00182 -3.12756 3.13409 0.00835 -3.01130 -0.88939 1.14939 1.13071 -3.03056 -0.99178 -0.95895 1.16296 -3.08144 -1.10696 1.05237 3.14029 1.02557 -3.09829 -1.01036 -3.14034 -0.98101 1.10691 0.96222 -1.14715 3.05237 -1.15105 3.02276 0.93910 3.08048 0.97110 -1.11256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.018006 0.004622 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -9.141745e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 16 16 16 18 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 25 17 24 50 6 10 16 15 18 38 17 22 40 7 8 26 12 14 11 27 28 10 14 17 29 30 31 13 18 13 19 15 32 20 33 34 35 36 21 37 21 39 41 23 24 42 25 43 44 45 46 47 48 49 1.269 1.4714 0.9913 1.4897 1.4853 1.4792 1.4022 1.4166 1.0172 1.3875 1.4849 1.0227 1.5461 1.5721 1.1252 1.4846 1.3631 1.5079 1.1042 1.1084 1.5383 1.5193 1.5453 1.1121 1.1045 1.1151 1.4346 1.3933 1.4139 1.4152 1.4256 1.0992 1.414 1.104 1.1023 1.1195 1.0887 1.4267 1.0958 1.4167 1.0953 1.0961 1.5462 1.5489 1.1089 1.5432 1.1085 1.1086 1.107 1.1015 1.1063 1.1041 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 6 6 10 15 15 18 17 17 22 3 3 3 7 7 8 6 6 12 6 6 6 11 11 27 10 10 10 14 14 17 3 3 3 9 9 30 8 8 13 7 7 13 11 11 12 7 7 9 4 4 13 3 3 3 33 33 34 1 1 5 4 4 11 12 12 21 15 15 21 19 19 20 5 5 5 23 23 24 22 22 22 25 25 43 2 2 2 22 22 45 23 23 23 47 47 48 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 50 10 16 16 18 38 38 22 40 40 7 8 26 8 26 26 12 14 14 11 27 28 27 28 28 14 17 29 17 29 29 9 30 31 30 31 31 13 18 18 13 19 19 12 15 15 9 32 32 13 20 20 33 34 35 34 35 35 5 9 9 11 36 36 21 37 37 21 39 39 20 41 41 23 24 42 24 42 42 25 43 44 43 44 44 22 45 46 45 46 46 47 48 49 48 49 49 107.6627 112.4697 112.8015 110.9414 109.4242 125.7501 124.8256 122.628 118.9731 118.0922 111.3622 109.9018 110.2994 112.4435 106.1519 106.5005 115.7367 121.756 122.5052 110.443 109.6623 107.1141 111.0365 111.241 107.2131 109.4859 111.1892 108.5167 110.2919 109.089 108.2162 109.8335 108.2626 112.9145 109.858 108.7168 107.1993 118.5507 135.2251 106.2078 115.8456 127.7895 116.3494 127.1034 109.5611 123.3265 123.1675 119.2885 117.5396 105.7975 133.9713 120.2268 109.0487 110.9173 113.12 107.3996 107.9714 108.1865 121.8014 123.7352 114.454 109.005 120.4556 130.5387 120.5614 120.5573 118.8489 116.7014 122.6561 120.6416 122.8311 118.5932 118.5697 109.0025 109.8789 107.5273 113.3036 109.8737 107.0887 113.4318 108.409 108.7094 109.2738 109.1511 107.709 112.0829 111.275 105.0054 109.1208 110.3522 108.9115 111.3275 111.51 110.5568 108.1274 107.769 107.3804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 50 50 10 10 10 16 16 16 6 6 6 16 16 16 6 6 6 10 10 10 18 18 38 38 15 15 38 38 22 22 40 40 17 17 17 40 40 40 3 3 8 8 26 26 3 3 3 7 7 7 26 26 26 6 6 14 14 6 6 12 12 6 6 27 27 28 28 14 14 14 17 17 17 29 29 29 10 10 17 17 29 29 10 10 14 14 29 29 8 8 18 18 8 8 13 13 7 7 19 19 7 7 13 13 11 11 12 12 4 4 13 13 12 12 37 37 15 15 39 39 5 5 5 24 24 24 42 42 42 5 5 5 23 23 23 42 42 42 22 22 22 43 43 43 44 44 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 6 6 6 6 6 6 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 13 13 13 13 18 18 18 18 13 13 13 13 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 22 45 46 7 8 26 7 8 26 9 30 31 9 30 31 33 34 35 33 34 35 13 20 13 20 11 36 11 36 1 9 1 9 23 24 42 23 24 42 12 14 12 14 12 14 11 27 28 11 27 28 11 27 28 13 19 13 19 9 32 9 32 13 18 13 18 13 18 3 30 31 3 30 31 3 30 31 7 32 7 32 7 32 1 5 1 5 1 5 12 15 12 15 4 36 4 36 11 15 11 15 21 37 21 37 4 20 4 20 21 39 21 39 20 41 20 41 19 41 19 41 25 43 44 25 43 44 25 43 44 2 45 46 2 45 46 2 45 46 47 48 49 47 48 49 47 48 66.95 -55.5515 -173.2269 43.5932 168.8734 -73.9985 169.9944 -64.7254 52.4027 -66.7913 173.2559 54.7302 165.813 45.8601 -72.6656 -178.1452 63.7786 -57.9903 -50.931 -169.0072 69.2239 -0.2471 178.9587 179.598 -1.1961 -0.1848 -179.9215 179.9683 0.2317 1.1614 -179.9113 174.6761 -6.3966 158.8826 -76.4066 39.8171 -14.6864 110.0244 -133.7518 171.854 -8.658 48.0028 -132.5092 -68.0728 111.4152 -173.3545 63.962 -52.0672 -48.6959 -171.3793 72.5915 67.1701 -55.5134 -171.5426 -21.9718 156.537 158.5444 -22.9468 -3.8592 176.9191 175.594 -3.6278 26.5031 -155.2051 148.3797 -33.3285 -92.3021 85.9897 50.6403 169.6175 -73.3617 172.762 -68.2608 48.7599 -68.3297 50.6475 167.6682 -17.1708 162.0637 -139.8281 39.4064 101.4447 -79.3208 -20.3969 160.6994 101.256 -77.6477 -139.4852 41.6111 -0.8791 178.0506 -179.6263 -0.6966 -177.9038 1.7976 0.5337 -179.765 -2.2719 178.9351 179.0431 0.2501 -179.1399 -1.2349 -0.6376 177.2674 0.5826 -178.7559 179.561 0.2225 -179.407 0.9261 -0.2914 -179.9583 0.5918 179.6838 -177.3486 1.7434 -0.1039 -179.1961 179.5701 0.4779 -172.3544 -50.7938 66.0264 64.9679 -173.4715 -56.6513 -54.7624 66.7983 -176.3815 -63.3531 60.3637 179.9989 58.8378 -177.4454 -57.8102 -179.8527 -56.1359 63.4993 55.2108 -65.6453 174.9674 -65.8648 173.279 53.8918 176.5828 55.7266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:25,16,23,21,19,20,14,8,18,10,24,11,9,22,12,7,15,6,13,17,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,12.3,15.3,16.3,17.3,19.3,20.3,25.1/rA:50O1ONNNCC3CCCC3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s3s9;s8;s7;s11s12;s7s9;s4s13;s3;s1s5s9;s4s11;s12;s15;s19s20;s5;s22;s2s22;s23;s6;s8;s8;s9;s10;s10;s14;s16;s16;s16;s18;s19;s4;s20;s5;s21;s22;s23;s23;s24;s24;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.939830 0.000000 4.252119 6.922559 0.000000 8.266190 11.813592 5.999622 0.000000 2.327920 2.857553 4.725421 9.193380 0.000000 4.465119 7.837682 1.490183 4.628381 5.324627 0.000000 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5.400820 5.776620 6.122643 8.847531 9.806890 9.267555 11.271267 2.469224 0.000000 6.545786 8.377115 2.654373 4.292109 6.528694 2.173837 2.907072 1.108352 4.264213 3.992938 2.171003 3.443545 3.081308 3.789122 4.261230 3.271770 5.794719 3.207762 4.804814 5.440770 5.622323 8.003290 8.754256 8.522197 10.273807 3.076615 1.781043 0.000000 3.266901 5.235183 2.777424 7.536929 2.608357 3.513414 3.129335 4.539829 1.112124 2.165592 5.539332 4.465722 5.421491 2.156462 6.767423 4.027454 2.167728 6.901899 5.215349 7.297383 6.590219 4.056864 4.738148 4.997855 6.214748 4.340340 5.219149 4.210817 0.000000 3.052852 6.688277 2.110476 8.083770 4.002399 3.409730 3.887442 4.614812 2.177276 1.104487 5.888889 5.360333 6.097986 3.451877 7.513623 2.561336 2.856064 7.220199 6.328446 8.246347 7.693634 5.156777 6.179541 6.022908 7.426060 3.788169 4.829334 4.641344 2.437155 0.000000 2.543676 6.132098 2.176988 7.210104 4.053421 2.740655 3.046538 4.249380 2.170419 1.115111 5.217873 4.352420 5.178911 2.841608 6.513712 2.848046 2.685217 6.538395 5.190697 7.119600 6.514031 5.140183 6.439064 5.549867 7.655509 2.686982 4.556220 4.648304 3.076204 1.786544 0.000000 3.659901 3.816473 3.914885 6.255939 2.905161 3.540223 2.128938 4.594863 2.249672 3.492529 4.859880 2.715427 4.052867 1.099233 5.122098 5.373719 2.727445 6.127222 2.831114 5.205307 4.199694 4.117834 4.976899 4.199182 6.397821 4.109079 5.571044 4.594544 2.719019 4.372857 3.751712 0.000000 5.184818 8.752086 2.114891 7.714288 6.136389 3.417652 4.613058 3.999807 3.959091 2.609062 5.457289 5.929788 6.169509 4.787096 7.532852 1.103981 5.006611 6.569649 7.182622 8.567998 8.377060 7.370791 8.327757 8.198905 9.613095 3.700931 3.706106 4.062720 4.042365 2.238824 3.125904 5.858226 0.000000 6.229677 9.344903 2.137153 6.299549 6.995175 2.774762 4.239179 2.687373 4.574007 3.400890 4.112439 5.263220 5.112718 4.875552 6.362341 1.102314 5.901864 5.040182 6.642541 7.559357 7.640030 8.359399 9.309342 9.034597 10.702135 3.076044 2.093024 2.854881 4.677883 3.550770 3.877609 5.952637 1.778112 0.000000 5.272492 8.793598 2.177533 6.746013 6.583469 2.770802 4.146760 3.440209 4.280824 2.823422 4.653737 5.230026 5.333619 4.687020 6.594558 1.119456 5.296062 5.680407 6.462100 7.626633 7.531340 7.795351 8.961874 8.310554 10.241702 2.506831 3.012604 3.988778 4.754217 3.016436 2.782081 5.771067 1.798496 1.799601 0.000000 9.319180 10.806674 5.652798 2.180700 9.585828 4.553526 5.187393 3.180116 7.380780 6.973753 2.257916 4.685015 3.334425 6.487016 3.322552 5.806025 8.777038 1.088689 5.710787 4.685930 5.694280 10.984860 11.865941 11.146241 13.358298 4.641251 3.107983 3.610731 7.605662 7.759799 7.206168 7.090763 6.812318 5.142502 5.955920 0.000000 5.209607 4.546197 5.325155 5.286483 4.919151 4.336102 2.891251 5.135142 4.336061 5.169107 4.713245 2.186442 3.412277 2.926588 3.920684 6.641627 4.675972 5.664729 1.095848 3.469684 2.178359 5.792715 6.718595 5.267305 7.950914 4.493391 6.117713 5.458709 4.988340 6.209586 5.056865 2.352103 7.384595 7.099738 6.767738 6.744678 0.000000 9.921779 10.529184 7.073057 1.017195 10.018062 5.686974 5.685779 4.734150 8.185266 8.121784 3.262054 4.562294 3.242537 6.932638 2.160418 7.589954 9.377603 2.165011 4.978851 2.984498 4.337093 11.282902 12.148124 11.130870 13.576589 5.666368 5.092085 5.209149 8.540694 9.090781 8.199712 7.196375 8.652856 7.177718 7.646769 2.551432 6.069920 0.000000 9.225376 8.772716 7.662750 2.979904 9.094791 6.217756 5.487563 5.933192 7.884424 8.251781 4.543497 4.009501 3.471682 6.400571 2.206956 8.589734 8.703328 4.296529 3.484037 1.095296 2.188200 10.109936 10.932983 9.616186 12.214887 6.183190 6.670687 6.390698 8.374685 9.337165 8.185434 6.228160 9.609627 8.533941 8.619584 5.160458 4.361152 3.001307 0.000000 3.224351 3.285162 4.961381 8.834432 1.022743 5.381244 4.437310 6.495439 2.577053 4.029280 7.177261 5.403241 6.646100 3.091032 7.799424 6.258521 2.084697 8.507825 5.569203 7.926911 6.889545 2.163574 2.549509 3.170457 4.080956 6.060313 7.320869 6.208950 2.345796 4.279319 4.528610 2.764728 6.255363 6.980813 6.830468 9.356518 4.928651 9.795031 8.927710 0.000000 7.644979 6.494644 7.249000 4.723287 7.344667 5.977474 4.772440 6.281900 6.706434 7.395453 5.284112 3.448246 3.864375 5.219560 3.404588 8.431608 7.154915 5.675624 2.175747 2.166443 1.096092 8.135325 8.938499 7.440217 10.093634 5.998320 7.206838 6.676154 7.281579 8.478095 7.252585 4.711762 9.322676 8.673977 8.482849 6.722691 2.480238 5.145321 2.499161 7.263763 0.000000 2.611388 3.430399 6.429856 10.911239 2.103865 7.031478 6.303414 8.443807 4.153967 5.040598 9.208482 7.331809 8.656230 5.027042 9.820423 7.414528 2.678552 10.580994 7.369501 9.859356 8.696340 1.108902 2.187735 2.153683 2.797133 7.351510 9.091140 8.401208 4.382784 4.972658 5.048210 4.842739 7.207909 8.383124 7.677571 11.433768 6.536561 11.884317 10.846954 2.922958 8.930499 0.000000 4.498298 4.001937 7.065318 11.319417 2.621792 7.724441 6.899396 8.855633 4.761146 5.964881 9.634991 7.883356 9.136937 5.548889 10.276018 8.171157 3.833867 10.971139 7.950103 10.334996 9.223983 2.168446 1.108521 3.521148 2.177029 8.363393 9.601953 8.499057 4.399192 5.842924 6.406478 5.206252 7.903293 8.950050 8.742121 11.788602 7.194553 12.275260 11.301913 2.490896 9.466581 2.548966 0.000000 4.856872 2.664203 7.482065 10.829322 2.750513 7.809992 6.690671 8.916478 5.048438 6.463076 9.431423 7.379621 8.696401 5.358770 9.664121 8.766945 4.131121 10.703105 7.145940 9.495509 8.281326 2.172429 1.108600 2.794121 2.175498 8.414716 9.796724 8.620876 4.867064 6.636458 6.796038 4.689064 8.713493 9.514071 9.283081 11.614800 6.282900 11.728600 10.376127 2.535593 8.350704 3.093323 1.790374 0.000000 2.680128 2.138268 6.487963 9.789298 2.727379 6.581498 5.575381 8.038518 4.299595 5.224313 8.448693 6.216648 7.606483 4.485183 8.560137 7.610194 2.946394 9.728435 5.893396 8.343017 7.068368 2.178959 3.527703 1.106955 4.135407 6.676156 8.780793 8.229183 4.959506 5.621549 4.889681 4.054214 7.742532 8.560024 7.665063 10.691006 4.922540 10.691955 9.237093 3.582332 7.122878 2.447004 4.332871 3.811281 0.000000 4.101648 2.053661 7.970482 11.271035 3.440860 8.157950 7.080177 9.557912 5.609014 6.686300 9.975356 7.685030 9.096315 5.875224 10.003455 9.121886 4.197309 11.253969 7.250031 9.684829 8.346962 2.190757 2.826873 1.101534 2.821100 8.364310 10.346205 9.620084 6.015664 6.940575 6.498745 5.286978 9.146032 10.060096 9.274735 12.229548 6.216505 12.158019 10.528299 4.097530 8.267853 2.512229 3.854393 3.120507 1.796978 0.000000 5.191695 4.428442 8.808848 13.129707 4.146148 9.444604 8.614473 10.769126 6.476486 7.481080 11.506974 9.544777 10.894199 7.273684 11.989279 9.802711 5.125744 12.863644 9.424709 11.901446 10.660679 2.821684 2.201589 3.506328 1.106283 9.857367 11.466411 10.590068 6.438397 7.305274 7.598305 6.890172 9.493798 10.724723 10.156096 13.731457 8.509246 14.080948 12.831352 4.537224 10.744630 2.581199 2.572492 3.105751 4.287280 3.084118 0.000000 5.604448 3.350835 9.194074 12.750101 4.277804 9.567221 8.498400 10.857870 6.738307 7.943638 11.377631 9.182803 10.572386 7.176986 11.513254 10.356621 5.420930 12.674368 8.810613 11.226706 9.907216 2.904143 2.202200 2.904210 1.104060 9.969396 11.672637 10.711066 6.789510 8.009201 8.009719 6.550918 10.225909 11.243013 10.692474 13.618530 7.813427 13.646528 12.069246 4.575896 9.828245 3.218849 3.104659 2.506801 3.896990 2.270199 1.789648 0.000000 6.288171 4.554942 9.432882 13.315640 4.647625 9.982829 9.011237 11.162201 7.038696 8.257141 11.812275 9.818418 11.146382 7.651063 12.161474 10.554322 5.896491 13.122256 9.611634 12.001295 10.759853 3.533718 2.190548 4.180314 1.104583 10.537207 11.954942 10.850428 6.810681 8.164934 8.536019 7.106098 10.296095 11.374738 11.041174 14.003153 8.706964 14.232437 12.880890 4.671446 10.782332 3.792166 2.482924 2.543805 5.193743 3.844734 1.786004 1.779784 0.000000 3.946641 0.991276 6.422364 8.710069 2.670076 6.246835 4.886441 7.433624 4.163646 5.513495 7.614769 5.211551 6.608724 3.774934 7.413930 7.799772 3.388382 8.813183 4.654233 7.048553 5.721273 2.726553 3.407373 2.008131 4.417854 6.605236 8.374325 7.448211 4.564633 6.126826 5.512887 2.864492 8.087757 8.550867 8.077585 9.829278 3.637863 9.563748 7.890000 2.858759 5.692341 3.695290 4.194633 2.969873 2.362037 2.872750 5.076803 4.187293 5.190306 0.000000 0.3822569 0.1095976 0.0893048 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= 286 286 287 287 287 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102075 LenC2= 16594 LenP2D= 51040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.81D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 291 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1089.87585557855 -1089.87354988277 0.002305695783 -1090.18387507499 -0.310325192225 -1090.20248217173 -0.018607096732 -1090.35476610345 -0.152283931728 -1090.35787995112 -0.003113847662 -1090.35902524366 -0.001145292541 -1090.35935971166 -0.000334467999 -1090.35937266046 -0.000012948807 -1090.35963191666 -0.000259256191 -1090.35963976386 -0.000007847202 -1090.35963639538 0.000003368481 -1090.35964069371 -0.000004298337 -1090.35964078492 -0.000000091201 -1090.35964078763 -0.000000002719 -1090.35964078781 -0.000000000180 -1090.35964078797 -0.000000000157 -1090.35964078793 0.000000000040 -1090.35964079 18 1.086567174007e+03 -6.871278656631e+03 2.529052755321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. 1.16673869e+00 -2.92340608e-01 8.31517777e-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 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 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 -0.006187396 0.019677703 -0.049173436 -0.029200889 -0.018913471 0.008065731 -0.001018116 0.003211775 0.008532281 0.029551667 0.014825808 0.000621167 0.003721121 -0.002694978 0.000316991 0.004570979 0.002533222 0.012270788 0.008737825 -0.003209974 0.000960750 -0.003678360 0.001058311 -0.002633422 0.009292702 -0.002063894 0.001150920 -0.000031518 -0.000306588 0.006646532 -0.011529156 -0.017147662 -0.000801596 -0.007752868 -0.016345184 -0.000228849 -0.015625848 0.000927570 -0.002806152 -0.002278767 -0.006043585 0.001285076 0.019503467 0.016725188 -0.001271371 0.002573556 -0.004928446 0.008830245 -0.007272698 -0.015214520 0.046589000 0.003618511 -0.015723897 0.001283445 -0.015093398 -0.001520856 0.000190550 0.003576170 0.008562198 -0.000652900 0.009710144 0.009076065 0.000512082 -0.012306720 0.009803563 -0.010775727 -0.002164599 -0.001257213 -0.010367275 0.011775953 0.013349587 0.000273289 -0.004938765 -0.001725272 -0.000622435 0.005202577 -0.000056688 -0.013041415 -0.002290330 -0.007060038 -0.002050978 -0.007652086 -0.003369415 0.004455212 -0.003259168 -0.005180174 0.006927251 -0.001173945 -0.006703075 0.002152630 -0.002110323 0.008006249 -0.010355062 -0.000646177 0.006743880 0.000827122 -0.006186486 -0.000423303 0.001376295 0.006353604 -0.000770617 0.001501745 0.001801361 -0.000895661 -0.014843901 0.001262743 -0.005415457 0.000329105 -0.005930286 0.001497476 -0.001721052 0.005919508 0.001553308 0.000181577 0.005904956 0.005301734 -0.000501040 0.006706286 -0.002214076 0.003760632 -0.000241513 0.005287696 -0.000719497 -0.002722624 0.009662231 -0.005181207 0.008849811 0.001344218 -0.000612621 -0.001006677 -0.004387527 0.006135557 0.006966496 0.011707212 0.005713760 -0.003722153 -0.001344008 -0.003640206 0.000542618 0.007735684 -0.001757764 -0.006298151 0.000885391 0.004325141 -0.002847490 -0.001249035 -0.005654825 0.009024453 -0.013311455 0.004197860 0.049173436 0.009600902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1090.39219862561 -1090.39223188235 -0.000033256741 -1090.39223135277 0.000000529581 -1090.39235680986 -0.000125457093 -1090.39236198672 -0.000005176859 -1090.39235889174 0.000003094979 -1090.39236260508 -0.000003713342 -1090.39236270140 -0.000000096319 -1090.39236270288 -0.000000001476 -1090.39236270303 -0.000000000157 -1090.39236270299 0.000000000042 -1090.39236270300 -0.000000000014 -1090.39236270 12 1.084958188192e+03 -6.840492204246e+03 2.514590593846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756395 -18.733426 -14.042196 -14.029375 -13.988720 -10.000500 -9.941676 -9.936618 -9.936128 -9.934301 -9.931340 -9.917649 -9.914347 -9.912358 -9.908691 -9.908123 -9.905759 -9.903038 -9.902757 -9.900782 -9.900259 -9.897400 -9.895764 -9.891734 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1.032640 1.041024 1.060115 1.067503 1.074351 1.077425 1.081571 1.102252 1.111544 1.120899 1.130970 1.144294 1.156391 1.159782 1.176736 1.182620 1.189291 1.202802 1.203647 1.209643 1.228762 1.246920 1.269990 1.292097 1.308111 1.315505 1.337538 1.347503 1.388658 1.421030 1.453854 1.471720 1.498195 1.529771 1.630399 1.654541 1.743912 22.317063 22.461100 22.495711 22.517400 22.545660 22.576940 22.578674 22.591310 22.606136 22.626949 22.633702 22.652637 22.653169 22.668930 22.692227 22.696840 22.730640 22.769000 22.792790 22.830965 31.494259 31.511637 31.573507 41.482796 41.571348 29.119120 29.117402 22.045850 22.045183 22.049036 15.957072 15.959191 15.959062 15.953653 15.958766 15.956071 15.955596 15.957285 15.953796 15.957081 15.952525 15.955757 15.953951 15.957972 15.956598 15.956500 15.952933 15.954949 15.948983 15.957522 2.431484 2.537761 1.806295 2.091602 1.703546 1.563552 1.528677 1.498187 1.523844 1.606462 1.587167 1.651148 1.537410 1.601500 1.514580 1.509832 1.480640 1.520321 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3.065286 2.979442 3.001524 2.939214 3.832701 3.692815 3.164436 4.164670 4.547377 5.084211 57.408529 57.411929 57.408437 57.407728 57.401711 57.399481 57.400804 57.405711 57.406637 57.389106 57.398896 57.389692 57.399356 57.392608 57.397147 57.397828 57.397216 57.397073 57.398978 57.388441 80.072151 80.072489 80.070898 105.851852 105.843865 1.084958188192D+03 PT27829.900S 2017-04-16T03:56:32.000+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 46 47 48 49 50 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 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 -0.216241 -0.403699 -0.088465 -0.375824 -0.408552 -0.174605 0.374315 -0.596576 -0.300936 -0.486319 0.368380 0.217583 -0.183972 -0.433026 0.240391 -0.660561 0.213443 -0.460504 -0.431096 -0.393088 -0.209076 -0.037034 -0.361131 -0.456515 -0.737387 0.214693 0.215131 0.251463 0.223811 0.218504 0.239262 0.246126 0.228669 0.242023 0.194714 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0.09394 0.09703 0.10230 0.10540 0.11059 0.11498 0.11665 0.12122 0.12567 0.13198 0.13707 0.13880 0.14339 0.14667 0.15105 0.15344 0.15748 0.15924 0.16047 0.16317 0.16808 0.17450 0.18230 0.18301 0.18680 0.19105 0.19330 0.19819 0.20083 0.20432 0.20707 0.21508 0.21867 0.22511 0.22634 0.22955 0.23918 0.24469 0.25212 0.26245 0.26413 0.27021 0.27521 0.27604 0.27841 0.28273 0.29163 0.29598 0.30399 0.31041 0.31074 0.31628 0.31854 0.32687 0.33160 0.33584 0.33994 0.34488 0.34940 0.35367 0.35849 0.36220 0.36789 0.37110 0.37373 0.37629 0.37719 0.38990 0.39486 0.39606 0.40176 0.40404 0.40767 0.41142 0.42224 0.43278 0.43388 0.44051 0.44856 0.45197 0.46757 0.47142 0.47620 0.47940 0.48697 0.49040 0.50124 0.50925 0.51653 0.52925 0.53107 0.54367 0.55309 0.56071 0.56266 0.58437 0.59182 0.59545 0.60383 0.61251 0.61921 0.62766 0.63728 0.64301 0.64456 0.66657 0.67619 0.67840 0.70378 0.72028 0.75407 0.77255 0.78081 0.79816 0.80080 0.80940 0.81214 0.81788 0.83649 0.84564 0.85948 0.86354 0.87554 0.88332 0.89630 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13251 0.85919 0.97221 0.86014 1.24666 1.08769 1.04464 0.43388 0.39162 0.22839 1.13237 0.85949 0.94754 0.90707 1.06979 1.21686 1.14574 0.28760 0.47118 0.39894 1.15939 0.83085 0.82742 0.78017 0.90632 0.95297 1.14930 0.05968 0.10995 0.33791 1.15913 0.83117 0.82564 0.72550 0.99423 0.97730 1.14453 0.16464 0.13980 0.44334 1.15919 0.83107 0.82238 0.74015 1.00598 1.11914 0.97695 0.19448 0.42733 0.14905 1.17438 0.81396 0.72433 0.64550 0.84526 0.82752 0.90798 0.05705 0.02260 0.15266 1.17439 0.81376 0.75247 0.41009 0.92732 0.86371 0.79097 -0.12386 -0.06226 0.07641 1.17425 0.81412 0.72115 0.66694 0.87304 0.89463 0.91061 0.18302 0.16171 0.19191 1.17426 0.81396 0.72090 0.64096 0.86900 0.88755 0.89535 0.10263 0.03670 0.11779 1.17432 0.81413 0.72986 0.66172 0.81429 0.92475 0.89493 0.07903 0.22677 0.15268 1.17426 0.81389 0.74566 0.36297 0.89908 0.89796 0.83107 -0.15370 -0.13227 0.19500 1.17431 0.81373 0.75117 0.46027 0.91028 0.91527 0.79340 -0.10963 -0.13179 0.19309 1.17423 0.81367 0.74408 0.51778 0.92538 0.90693 0.82224 0.04332 0.01877 0.21722 1.17437 0.81390 0.74139 0.58393 0.91647 0.86499 0.81827 0.09333 0.16023 0.26380 1.17430 0.81392 0.75881 0.30395 0.82827 0.93446 0.83931 0.01788 -0.08584 0.17767 1.17428 0.81428 0.73360 0.69846 0.93356 0.86364 0.88310 0.21206 0.15418 0.17499 1.17457 0.81399 0.78447 0.29425 0.86134 0.76156 0.84616 0.08459 0.13807 0.02788 1.17434 0.81417 0.74692 0.54605 0.94598 0.81199 0.83822 0.16981 0.14247 0.24882 1.17435 0.81403 0.74592 0.56406 0.92125 0.90218 0.79653 0.20101 0.07077 0.24145 1.17434 0.81417 0.74539 0.53953 0.91896 0.90033 0.80722 0.12599 0.08738 0.25320 1.17441 0.81415 0.75302 0.52244 0.89583 0.92486 0.77936 -0.03380 0.13729 0.23636 1.17439 0.81412 0.73652 0.54490 0.78509 0.87182 0.92656 0.01424 0.04104 0.10970 1.17428 0.81426 0.72195 0.63822 0.86230 0.91821 0.88134 0.08478 0.15802 0.14880 1.17442 0.81421 0.74273 0.62563 0.93127 0.84662 0.80551 0.23444 0.10086 0.10053 1.17424 0.81437 0.72430 0.69031 0.86773 0.91987 0.91843 0.14659 0.22529 0.22219 0.50836 0.28053 0.51461 0.26893 0.50751 0.24726 0.50878 0.25120 0.51670 0.26183 0.50838 0.25687 0.51689 0.26300 0.51376 0.26189 0.51620 0.25010 0.50883 0.29989 0.51511 0.21949 0.51692 0.25892 0.49465 0.20208 0.51474 0.25653 0.49562 0.19370 0.51613 0.26649 0.51041 0.25805 0.51310 0.28094 0.51002 0.27238 0.51275 0.24291 0.51718 0.26296 0.51018 0.27782 0.51155 0.25710 0.51062 0.26835 0.48933 0.17582 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.256930 -0.436568 -0.113975 -0.405298 -0.425729 -0.171240 0.376992 -0.591375 -0.259098 -0.472488 0.366091 0.229897 -0.183614 -0.430676 0.237265 -0.642153 0.213123 -0.438778 -0.431550 -0.366508 -0.203906 -0.018368 -0.402158 -0.376212 -0.703337 0.211103 0.216464 0.245235 0.240015 0.221467 0.234751 0.220106 0.224350 0.233696 0.191281 0.265392 0.224170 0.303261 0.228725 0.310677 0.217381 0.231534 0.205958 0.217599 0.244343 0.219859 0.211999 0.231355 0.221024 0.334850 0.00000 1.04020469e+00 -8.07492910e-01 8.91054831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6439 -2.0524 2.2648 4.0413 -113.6902 -147.6216 -156.5358 7.3586 -1.2995 2.7049 25.5924 -8.3391 -17.2533 7.3586 -1.2995 2.7049 222.8396 -4.6536 12.4473 81.4320 -11.2505 65.1902 43.3687 3.7756 -11.5171 34.7743 -9905.2205 -2902.4554 -1162.9554 541.8003 -89.3552 507.6103 -421.9493 -574.9731 -509.5479 -2484.7451 -2182.9999 -647.1872 -174.2451 -75.8119 121.8490 0 -1090.3923627 4.652E-9 6.806E-6 19.0273038,-6.1999117,-12.8273921,5.4709536,-0.9661555,2.0110175 C01 [X(C20H25N3O2)] 1.0402047 -0.8074929 0.8910548 @ -0.000005540 0.000007427 0.000015746 -0.000004043 0.000001166 0.000005751 -0.000000424 -0.000004385 -0.000003885 0.000002060 -0.000000800 -0.000002248 -0.000007662 -0.000004889 0.000022842 0.000000813 0.000004437 0.000005140 -0.000006109 0.000007596 -0.000003960 -0.000002890 0.000000918 -0.000000730 -0.000020723 -0.000024777 0.000000787 -0.000000263 0.000008601 0.000006090 0.000000340 0.000005555 0.000000522 0.000001903 0.000003810 -0.000000656 0.000000836 -0.000003047 -0.000002509 0.000017994 0.000007695 -0.000002999 -0.000000630 0.000001602 0.000002447 -0.000000866 0.000004571 0.000002713 0.000026979 -0.000002606 -0.000037582 0.000000306 0.000004427 -0.000002001 -0.000005286 -0.000007764 -0.000001410 -0.000004458 0.000002834 -0.000001987 0.000005647 0.000002374 0.000002895 0.000010223 -0.000005977 -0.000004607 -0.000014798 -0.000015978 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-0.000005228 0.000001783 314.2328999999998 AuxInfo=1/0/N:25,16,23,21,19,20,14,8,18,10,24,11,9,22,12,7,15,6,13,17,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,12.3,15.3,16.3,17.3,19.3,20.3,25.1/rA:50O1ONNNCC3CCCC3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s3s9;s8;s7;s11s12;s7s9;s4s13;s3;s1s5s9;s4s11;s12;s15;s19s20;s5;s22;s2s22;s23;s6;s8;s8;s9;s10;s10;s14;s16;s16;s16;s18;s19;s4;s20;s5;s21;s22;s23;s23;s24;s24;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000008226 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H25N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2328999999998 0 1 AuxInfo=1/0/N:25,16,23,21,19,20,14,8,18,10,24,11,9,22,12,7,15,6,13,17,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,12.3,15.3,16.3,17.3,19.3,20.3,25.1/rA:50O1ONNNCC3CCCC3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s3s9;s8;s7;s11s12;s7s9;s4s13;s3;s1s5s9;s4s11;s12;s15;s19s20;s5;s22;s2s22;s23;s6;s8;s8;s9;s10;s10;s14;s16;s16;s16;s18;s19;s4;s20;s5;s21;s22;s23;s23;s24;s24;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32448.inp" -scrdir="/scratch/" chk=000008226-Freq.chk nprocshared=8 mem=31GB #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 000008226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000057 0.096299 0.024446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.256411e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2150.5510892145 300 700 300 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:25,16,23,21,19,20,14,8,18,10,24,11,9,22,12,7,15,6,13,17,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,12.3,15.3,16.3,17.3,19.3,20.3,25.1/rA:50O1ONNNCC3CCCC3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s3s9;s8;s7;s11s12;s7s9;s4s13;s3;s1s5s9;s4s11;s12;s15;s19s20;s5;s22;s2s22;s23;s6;s8;s8;s9;s10;s10;s14;s16;s16;s16;s18;s19;s4;s20;s5;s21;s22;s23;s23;s24;s24;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.235495 0.000000 4.304757 7.207937 0.000000 8.937003 9.682591 6.077766 0.000000 2.321934 2.982875 4.930618 9.045386 0.000000 4.823675 7.127835 1.489666 4.684271 5.375154 0.000000 4.364690 5.817953 2.507451 4.681338 4.488748 1.546066 0.000000 6.351172 8.364905 2.507015 3.784282 6.662366 1.572128 2.591868 0.000000 2.485212 4.865188 2.474432 7.173761 2.467404 3.009568 2.536219 4.316794 0.000000 2.864821 6.180760 1.485280 7.110913 3.772404 2.473141 2.821605 3.843382 1.538295 0.000000 7.146421 8.584885 3.831546 2.287668 7.362487 2.530102 2.933254 1.507917 5.220623 4.982914 0.000000 5.512101 6.180774 3.854555 3.616836 5.505200 2.566669 1.484608 3.014750 3.913170 4.280405 2.550405 0.000000 6.721867 7.583076 4.255560 2.255373 6.804963 2.820962 2.456292 2.529780 4.977381 5.065453 1.434621 1.413903 0.000000 3.382722 4.667939 2.821870 5.942288 3.140072 2.542964 1.363099 3.732461 1.519322 2.496784 4.243011 2.497408 3.700296 0.000000 7.956631 8.375646 5.668349 1.402176 7.978554 4.218530 3.804823 3.747791 6.324987 6.469596 2.336637 2.499235 1.425571 4.962043 0.000000 5.202437 8.541550 1.479206 6.655927 6.155482 2.472864 3.833536 3.012205 3.782788 2.442255 4.423846 5.035488 5.164335 4.275571 6.499240 0.000000 1.269024 3.849892 3.845240 8.382125 1.387506 4.354779 3.711491 5.772565 1.545250 2.544114 6.569808 4.902045 6.135720 2.514865 7.395298 4.982557 0.000000 8.510011 9.791561 5.134089 1.416606 8.721639 3.877656 4.284184 2.682870 6.612218 6.342767 1.393262 3.638990 2.261666 5.593933 2.300873 5.527781 7.952899 0.000000 5.823182 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4.594863 2.249671 3.492528 4.859880 2.715427 4.052867 1.099233 5.122098 5.373718 2.727444 6.127223 2.831115 5.205308 4.199694 4.117833 4.976899 4.199182 6.397820 4.109079 5.571043 4.594544 2.719019 4.372856 3.751712 0.000000 5.184818 8.752087 2.114891 7.714288 6.136390 3.417652 4.613058 3.999807 3.959092 2.609063 5.457289 5.929788 6.169509 4.787096 7.532852 1.103981 5.006611 6.569648 7.182622 8.567998 8.377060 7.370792 8.327757 8.198905 9.613095 3.700931 3.706105 4.062720 4.042365 2.238824 3.125904 5.858225 0.000000 6.229677 9.344903 2.137153 6.299549 6.995175 2.774761 4.239179 2.687373 4.574007 3.400890 4.112439 5.263221 5.112718 4.875552 6.362340 1.102313 5.901863 5.040181 6.642541 7.559357 7.640030 8.359400 9.309342 9.034596 10.702135 3.076044 2.093024 2.854882 4.677883 3.550770 3.877608 5.952636 1.778111 0.000000 5.272492 8.793599 2.177533 6.746013 6.583470 2.770802 4.146761 3.440209 4.280823 2.823423 4.653737 5.230026 5.333620 4.687020 6.594559 1.119456 5.296062 5.680407 6.462100 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9.466580 2.548966 0.000000 4.856872 2.664203 7.482066 10.829323 2.750512 7.809993 6.690672 8.916479 5.048438 6.463076 9.431423 7.379621 8.696402 5.358771 9.664121 8.766946 4.131121 10.703105 7.145940 9.495509 8.281326 2.172429 1.108600 2.794120 2.175497 8.414716 9.796724 8.620877 4.867064 6.636458 6.796038 4.689064 8.713494 9.514072 9.283081 11.614800 6.282900 11.728601 10.376127 2.535594 8.350704 3.093323 1.790374 0.000000 2.680127 2.138268 6.487963 9.789298 2.727379 6.581499 5.575381 8.038518 4.299595 5.224313 8.448693 6.216647 7.606483 4.485183 8.560137 7.610193 2.946394 9.728434 5.893395 8.343017 7.068368 2.178959 3.527703 1.106956 4.135407 6.676155 8.780792 8.229183 4.959506 5.621549 4.889681 4.054214 7.742532 8.560024 7.665063 10.691006 4.922540 10.691955 9.237093 3.582331 7.122878 2.447004 4.332871 3.811282 0.000000 4.101648 2.053661 7.970482 11.271035 3.440860 8.157950 7.080177 9.557911 5.609014 6.686299 9.975356 7.685029 9.096315 5.875224 10.003455 9.121886 4.197309 11.253969 7.250031 9.684829 8.346962 2.190757 2.826872 1.101534 2.821100 8.364310 10.346204 9.620084 6.015663 6.940575 6.498744 5.286978 9.146032 10.060096 9.274735 12.229548 6.216505 12.158019 10.528299 4.097529 8.267853 2.512228 3.854393 3.120507 1.796977 0.000000 5.191695 4.428442 8.808848 13.129707 4.146148 9.444604 8.614473 10.769126 6.476487 7.481080 11.506974 9.544776 10.894199 7.273685 11.989279 9.802711 5.125744 12.863644 9.424709 11.901446 10.660679 2.821684 2.201589 3.506328 1.106282 9.857367 11.466410 10.590068 6.438397 7.305274 7.598305 6.890172 9.493799 10.724723 10.156096 13.731457 8.509246 14.080948 12.831352 4.537224 10.744630 2.581199 2.572492 3.105751 4.287281 3.084118 0.000000 5.604449 3.350834 9.194074 12.750100 4.277803 9.567222 8.498400 10.857870 6.738307 7.943638 11.377631 9.182803 10.572386 7.176986 11.513254 10.356621 5.420930 12.674368 8.810613 11.226706 9.907215 2.904143 2.202200 2.904209 1.104060 9.969396 11.672637 10.711066 6.789510 8.009201 8.009719 6.550918 10.225909 11.243013 10.692474 13.618530 7.813427 13.646528 12.069245 4.575895 9.828244 3.218849 3.104659 2.506801 3.896990 2.270200 1.789649 0.000000 6.288172 4.554942 9.432882 13.315640 4.647625 9.982830 9.011237 11.162201 7.038696 8.257140 11.812275 9.818418 11.146382 7.651064 12.161474 10.554322 5.896491 13.122255 9.611634 12.001295 10.759853 3.533718 2.190548 4.180314 1.104583 10.537207 11.954941 10.850427 6.810681 8.164934 8.536019 7.106098 10.296095 11.374738 11.041174 14.003153 8.706964 14.232438 12.880889 4.671445 10.782332 3.792166 2.482924 2.543805 5.193743 3.844735 1.786004 1.779785 0.000000 3.946641 0.991277 6.422364 8.710069 2.670076 6.246835 4.886441 7.433624 4.163645 5.513495 7.614769 5.211551 6.608724 3.774934 7.413930 7.799771 3.388381 8.813183 4.654233 7.048553 5.721273 2.726553 3.407373 2.008131 4.417853 6.605236 8.374324 7.448210 4.564633 6.126826 5.512886 2.864492 8.087757 8.550867 8.077585 9.829278 3.637863 9.563748 7.889999 2.858758 5.692341 3.695289 4.194633 2.969873 2.362037 2.872750 5.076803 4.187292 5.190306 0.000000 C20H25N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:25,16,23,21,19,20,14,8,18,10,24,11,9,22,12,7,15,6,13,17,4,5,3,2,1/CRV:4.3,5.3,6.3,7.3,9.3,12.3,15.3,16.3,17.3,19.3,20.3,25.1/rA:50O1ONNNCC3CCCC3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s3s9;s8;s7;s11s12;s7s9;s4s13;s3;s1s5s9;s4s11;s12;s15;s19s20;s5;s22;s2s22;s23;s6;s8;s8;s9;s10;s10;s14;s16;s16;s16;s18;s19;s4;s20;s5;s21;s22;s23;s23;s24;s24;s25;s25;s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3822569 0.1095976 0.0893048 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102075 LenC2= 16594 LenP2D= 51040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.81D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 291 291 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1089.94211434585 -1089.90710305733 0.035011288523 -1090.21612061906 -0.309017561727 -1090.27316588550 -0.057045266441 -1090.38563099787 -0.112465112367 -1090.39061065586 -0.004979657989 -1090.39182380441 -0.001213148555 -1090.39217144169 -0.000347637282 -1090.39219146033 -0.000020018640 -1090.39230720778 -0.000115747442 -1090.39230657556 0.000000632211 -1090.39230777638 -0.000001200813 -1090.39230790266 -0.000000126281 -1090.39230796015 -0.000000057492 -1090.39230796729 -0.000000007141 -1090.39230796734 -0.000000000053 -1090.39230796740 -0.000000000054 -1090.39230796734 0.000000000060 -1090.39230797 18 1.084958554571e+03 -6.840493196001e+03 2.514591244248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212475. IVT= 293350 IEndB= 293350 NGot= 4160749568 MDV= 3141172394 LenX= 3141172394 LenY= 3141081953 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032933878. 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= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 7.09D+02 1.74D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 2.19D+02 2.64D+00. 150 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 9.49D-01 6.74D-02. 150 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 3.22D-04 1.08D-03. 93 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 4.80D-08 1.62D-05. 6 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 3.94D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 2.18D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 701 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.061 -8.389 259.255 -4.514 -7.525 151.756 593.831 -11.507 467.064 -12.400 -17.005 287.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4620.500S 2017-04-16T04:06:23.000+02:00 -18.75639 -18.73342 -14.04220 -14.02936 -13.98870 -10.00049 -9.94167 -9.93662 -9.93612 -9.93430 -9.93135 -9.91766 -9.91435 -9.91234 -9.90868 -9.90811 -9.90575 -9.90303 -9.90275 -9.90078 -9.90026 -9.89741 -9.89575 -9.89173 -9.88869 -0.94681 -0.92274 -0.89375 -0.84551 -0.84335 -0.77467 -0.73877 -0.73569 -0.71641 -0.69400 -0.67192 -0.65880 -0.65124 -0.62792 -0.61886 -0.59519 -0.57913 -0.56452 -0.54242 -0.53495 -0.53181 -0.52583 -0.49643 -0.48395 -0.46260 -0.45302 -0.44259 -0.43825 -0.43654 -0.42971 -0.42719 -0.42011 -0.41405 -0.39570 -0.38464 -0.38390 -0.38009 -0.37427 -0.36985 -0.36628 -0.36587 -0.35955 -0.35174 -0.34067 -0.33770 -0.33556 -0.33029 -0.32739 -0.32276 -0.31733 -0.31344 -0.30523 -0.30314 -0.30028 -0.29717 -0.28799 -0.27282 -0.26966 -0.25458 -0.23175 -0.21618 -0.21072 -0.20175 -0.19789 -0.17113 -0.16122 -0.06167 -0.02672 -0.01824 0.01207 0.02324 0.03072 0.05028 0.05482 0.07811 0.09100 0.09395 0.09704 0.10231 0.10540 0.11060 0.11499 0.11666 0.12123 0.12567 0.13198 0.13707 0.13881 0.14339 0.14668 0.15106 0.15345 0.15748 0.15926 0.16047 0.16319 0.16810 0.17450 0.18233 0.18302 0.18681 0.19105 0.19330 0.19821 0.20085 0.20433 0.20709 0.21510 0.21867 0.22513 0.22634 0.22955 0.23919 0.24476 0.25215 0.26247 0.26413 0.27023 0.27523 0.27605 0.27844 0.28276 0.29171 0.29599 0.30404 0.31046 0.31079 0.31628 0.31854 0.32690 0.33160 0.33585 0.33995 0.34489 0.34945 0.35367 0.35851 0.36222 0.36791 0.37114 0.37377 0.37630 0.37720 0.38993 0.39488 0.39606 0.40180 0.40409 0.40765 0.41143 0.42225 0.43282 0.43389 0.44055 0.44857 0.45201 0.46760 0.47143 0.47621 0.47941 0.48699 0.49040 0.50122 0.50927 0.51655 0.52924 0.53109 0.54368 0.55311 0.56074 0.56268 0.58438 0.59183 0.59544 0.60385 0.61252 0.61920 0.62766 0.63728 0.64303 0.64458 0.66658 0.67622 0.67842 0.70378 0.72031 0.75405 0.77255 0.78080 0.79816 0.80082 0.80941 0.81216 0.81789 0.83648 0.84566 0.85949 0.86355 0.87555 0.88333 0.89632 0.91422 0.92397 0.93548 0.95129 0.95749 0.96736 0.97093 0.97966 0.98891 0.99940 1.01324 1.02074 1.03264 1.04103 1.06013 1.06751 1.07435 1.07743 1.08158 1.10228 1.11156 1.12091 1.13099 1.14432 1.15642 1.15982 1.17677 1.18265 1.18929 1.20279 1.20371 1.20966 1.22882 1.24692 1.27002 1.29212 1.30813 1.31553 1.33758 1.34751 1.38871 1.42105 1.45390 1.47172 1.49821 1.52981 1.63047 1.65457 1.74394 22.31707 22.46111 22.49572 22.51740 22.54566 22.57695 22.57868 22.59132 22.60614 22.62695 22.63371 22.65264 22.65317 22.66893 22.69223 22.69685 22.73065 22.76900 22.79280 22.83097 31.49426 31.51165 31.57353 41.48280 41.57136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.256979 -0.436586 -0.114107 -0.405311 -0.425779 -0.171216 0.377023 -0.591251 -0.259374 -0.472321 0.365995 0.230316 -0.183715 -0.430494 0.237254 -0.642114 0.213353 -0.438815 -0.431570 -0.366544 -0.203940 -0.018307 -0.402180 -0.376182 -0.703393 0.211146 0.216449 0.245195 0.240076 0.221444 0.234736 0.219998 0.224324 0.233669 0.191249 0.265375 0.224115 0.303261 0.228706 0.310658 0.217352 0.231529 0.205953 0.217581 0.244339 0.219833 0.212008 0.231353 0.221037 0.334852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N C C C C C C C C C C C C C C C C C C C C -0.256979 -0.101734 -0.114107 -0.102051 -0.115121 0.039930 0.377023 -0.129608 -0.019298 -0.016142 0.365995 0.230316 -0.183715 -0.210495 0.237254 0.007127 0.213353 -0.173440 -0.207454 -0.137838 0.013411 0.213223 0.021354 0.087989 -0.038994 0.00000 1.16621416e+00 3.26857869e-01 -1.03021897e+00 3.42060725e+02 -8.38908500e+00 2.59255163e+02 -4.51370303e+00 -7.52463844e+00 1.51755903e+02 -17.8937 -6.3245 -0.0008 0.0003 0.0006 5.3223 6.1632 20.7862 28.5704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.3818 20.4849 28.5340 53.8083 55.7034 64.5626 79.5971 87.2678 127.1025 145.1103 165.0085 185.4069 194.2862 205.7061 218.2421 233.5986 242.8508 251.4916 268.5337 277.9865 298.5995 317.1790 322.0022 326.4546 367.3529 386.5925 403.6358 442.2423 449.9026 466.4703 483.7052 495.8297 517.7414 545.7290 553.1489 565.0396 594.8716 599.3891 616.3341 629.1664 651.6385 682.9434 722.9204 737.3723 746.6601 757.7988 776.5373 788.4494 794.0406 813.4845 834.4565 839.0113 848.2090 878.6370 880.9500 904.8207 942.3243 953.4250 954.4142 964.8641 981.8703 993.4286 994.5309 1035.0042 1041.8994 1044.4757 1059.8927 1063.2457 1068.6236 1099.4338 1108.0636 1108.5811 1115.3705 1131.4431 1139.8220 1155.2501 1169.2361 1184.5742 1189.2428 1190.1234 1214.1818 1223.4482 1241.2381 1242.2464 1255.1157 1260.3516 1280.4572 1289.5237 1294.1041 1295.3779 1305.3089 1311.2627 1316.0960 1340.9228 1348.0548 1355.1203 1357.2405 1372.2545 1373.3044 1395.1143 1404.7349 1421.2979 1436.7135 1451.4090 1458.0436 1461.8504 1464.7579 1471.3875 1471.7464 1476.0079 1481.9050 1484.0246 1492.0352 1496.2549 1568.1541 1608.7299 1614.7179 1623.0712 1658.9669 2801.0661 2861.9346 2913.0100 2942.3645 2974.7243 2981.2991 2982.6431 2992.9942 3010.0709 3031.5396 3034.9787 3044.4320 3050.4670 3077.4357 3084.6191 3089.6451 3092.8331 3096.9932 3123.9499 3138.8833 3157.4881 3219.6040 3530.4769 3550.5980 3614.3429 4.4937 4.7307 5.1572 2.7423 5.7792 3.5069 4.2483 5.1259 2.2869 2.3922 2.7988 2.9237 1.8240 3.4261 2.7168 3.0588 3.2696 1.6535 1.9775 2.3631 3.0386 2.1008 4.0411 2.6401 2.9236 3.4698 4.9137 4.3549 2.8751 4.1839 3.5589 1.3503 2.7075 3.6616 1.2003 3.9904 3.9822 3.5553 3.5822 2.8714 3.0921 4.6481 4.2198 4.6152 2.1562 2.3468 1.9527 2.1156 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