Gaussian 09 GINC-KIMIK2021 CBGUSER 000128996 EM64L-G09RevD.01 6-Jul-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 345.2420031999997 0 1 AuxInfo=1/0/N:12,10,11,19,8,9,20,23,24,25,26,18,15,16,13,14,22,27,7,21,17,1,6,5,4,3,2/E:(2,3)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,20.3,21.3,26.1,27.1/rA:57FO1O1NNNCCCCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s10s11;s4;s4;s5s13;s5s14;s2s4s6;s5;s18;s19;s3s20;s21;s22;s22;s23;s24;s1s25s26;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9919.inp" -scrdir="/scratch/" chk=000128996.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 000128996 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 19 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 27 17 21 13 14 17 15 16 18 7 17 47 8 9 28 10 29 30 11 31 32 12 33 34 12 35 36 37 38 15 39 40 16 41 42 43 44 45 46 19 48 49 20 50 51 21 52 53 22 23 24 25 54 26 55 27 56 27 57 1.3392 1.2356 1.2288 1.4644 1.4693 1.4076 1.4684 1.4682 1.4625 1.4475 1.3901 1.0093 1.5324 1.5324 1.0971 1.5286 1.0965 1.0977 1.5287 1.0975 1.0967 1.5255 1.096 1.0968 1.5256 1.0962 1.0962 1.0959 1.0971 1.5263 1.0973 1.0949 1.5311 1.089 1.0973 1.0944 1.0984 1.0985 1.0968 1.5298 1.0966 1.0983 1.5313 1.0975 1.0953 1.5221 1.0958 1.096 1.4907 1.3949 1.3949 1.3948 1.0863 1.3948 1.0868 1.3949 1.0861 1.395 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 13 13 14 15 15 16 7 7 17 6 6 6 8 8 9 7 7 7 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 12 12 35 10 10 10 11 11 37 4 4 4 15 15 39 4 4 4 16 16 41 5 5 5 13 13 43 5 5 5 14 14 45 2 2 4 5 5 5 19 19 48 18 18 18 20 20 50 19 19 19 21 21 52 3 3 20 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 17 17 16 18 18 17 47 47 8 9 28 9 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 13 43 44 43 44 44 14 45 46 45 46 46 4 6 6 19 48 49 48 49 49 20 50 51 50 51 51 21 52 53 52 53 53 20 22 22 23 24 24 25 54 54 26 55 55 27 56 56 27 57 57 25 26 26 114.6422 118.784 126.053 110.0491 110.554 110.5679 123.0913 116.0842 120.2194 111.0659 111.0758 107.2791 111.2493 108.0384 107.9493 112.4956 110.5972 108.8875 109.2892 108.6501 106.7359 112.4936 108.9585 110.3015 108.7207 109.3388 106.8549 111.6659 109.5128 109.7287 109.5443 109.5092 106.7553 111.6565 110.143 109.3513 109.6006 109.4144 106.5388 111.7236 109.6882 109.3678 109.6746 109.3705 106.8939 112.0785 106.9442 110.653 110.4761 109.4055 107.1463 111.9011 113.1348 106.3757 108.464 110.0057 106.8055 110.4328 111.466 110.7276 107.3912 109.3835 107.3235 111.4514 110.4536 110.1251 109.3181 107.9685 107.4058 122.5494 121.8421 115.6068 110.2274 111.2469 109.8563 112.0923 106.8754 106.3627 112.2938 109.5458 111.2416 108.5739 108.2385 106.7583 113.3954 108.4861 109.2445 109.6201 107.6717 108.3094 122.2737 119.0963 118.6228 119.9998 120.0014 119.9988 120.0073 121.6 118.3866 119.9997 121.0035 118.9963 119.9928 120.043 119.9639 120.0 120.0361 119.9639 120.0044 119.994 120.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 14 14 14 17 17 17 13 13 13 17 17 17 13 13 14 14 16 16 16 18 18 18 15 15 15 18 18 18 15 15 15 16 16 16 17 17 17 47 47 47 7 7 47 47 6 6 6 9 9 9 28 28 28 6 6 6 8 8 8 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 4 4 4 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 5 5 5 48 48 48 49 49 49 18 18 18 50 50 50 51 51 51 19 19 52 52 53 53 3 3 20 20 21 21 24 24 21 21 23 23 22 22 54 54 22 22 55 55 23 23 56 56 24 24 57 57 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 7 7 7 7 7 7 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 15 39 40 15 39 40 16 41 42 16 41 42 2 6 2 6 13 43 44 13 43 44 14 45 46 14 45 46 19 48 49 19 48 49 8 9 28 8 9 28 2 4 2 4 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 12 35 36 12 35 36 12 35 36 11 37 38 11 37 38 11 37 38 10 37 38 10 37 38 10 37 38 5 43 44 5 43 44 5 43 44 5 45 46 5 45 46 5 45 46 20 50 51 20 50 51 20 50 51 21 52 53 21 52 53 21 52 53 3 22 3 22 3 22 23 24 23 24 25 54 25 54 26 55 26 55 27 56 27 56 27 57 27 57 1 26 1 26 1 25 1 25 48.6325 -72.5797 171.0483 -139.1436 99.6442 -16.7278 -47.0805 -169.9658 73.0817 141.3539 18.4687 -98.4839 0.0094 -179.5214 171.2599 -8.2709 59.9042 179.1943 -61.4055 -177.6674 -58.3773 61.0229 -58.9449 62.7838 -178.7463 178.6349 -59.6363 58.8335 79.2099 -45.7721 -163.2743 -158.6657 76.3523 -41.1499 87.623 -147.9977 -30.2384 -83.4588 40.9206 158.6799 -0.0005 179.5339 170.7268 -9.7387 71.7276 -50.7924 -167.7744 -52.5534 -175.0734 67.9445 -170.8728 66.6072 -50.3749 -71.7158 167.6502 50.6517 52.5597 -68.0744 174.9271 170.9327 50.2987 -66.6998 53.7515 175.2634 -67.8642 177.0055 -61.4826 55.3898 -66.8831 54.6289 171.5013 -53.7606 68.2515 -174.9929 67.0101 -170.9778 -54.2221 -176.6698 -54.6577 62.0979 -54.328 -176.1636 66.904 -175.8217 62.3427 -54.5897 67.4144 -54.4212 -171.3536 54.3301 176.1736 -66.9002 -67.9937 53.8497 170.7759 175.5258 -62.6308 54.2954 -54.4785 -176.2082 67.6255 64.6767 -57.053 -173.2193 -177.6008 60.6694 -55.4969 51.8885 -70.4961 172.9573 177.3863 55.0017 -61.545 -66.1293 171.4862 54.9395 -179.883 59.3951 -58.3973 -55.3854 -176.1073 66.1003 60.7729 -59.9489 -177.7413 63.2114 -58.8218 -176.6978 -175.5079 62.4589 -55.4171 -59.9768 177.9899 60.1139 28.7471 -152.2385 150.1466 -30.839 -92.2336 86.7808 149.0556 -31.01 -29.9907 149.9437 179.947 -0.9682 0.0126 179.0974 -179.9538 -0.2385 -0.0194 179.6959 -0.0012 179.8008 -179.1151 0.6869 0.0147 179.9303 -179.7063 0.2092 -179.9944 -0.0035 0.2035 -179.8056 179.9876 -0.0033 0.072 -179.9189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 24753 NPrTT= 124908 LenC2= 17791 LenP2D= 53514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.26D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00169 0.00253 0.00413 0.00509 0.00564 0.00571 0.00663 0.00694 0.00723 0.00940 0.01027 0.01220 0.01319 0.01528 0.01755 0.01822 0.01909 0.02059 0.02112 0.02136 0.02156 0.02157 0.02160 0.02160 0.02162 0.02174 0.02180 0.02841 0.03096 0.03657 0.03771 0.03885 0.04122 0.04137 0.04291 0.04415 0.04493 0.04612 0.04684 0.04840 0.04872 0.04882 0.04914 0.05285 0.05290 0.05488 0.05515 0.05585 0.05621 0.05671 0.05771 0.06141 0.06166 0.06223 0.06718 0.07996 0.08055 0.08142 0.08159 0.08164 0.08233 0.08306 0.08367 0.08748 0.08971 0.09038 0.09050 0.09170 0.09216 0.09417 0.09631 0.10055 0.12081 0.12176 0.12214 0.12801 0.12904 0.12976 0.14249 0.14981 0.15381 0.15759 0.15996 0.16005 0.16036 0.16054 0.16610 0.17417 0.18510 0.21140 0.21498 0.21822 0.22006 0.22127 0.22331 0.22618 0.23620 0.24363 0.24674 0.24902 0.25020 0.25228 0.25395 0.27838 0.28042 0.28166 0.28262 0.28359 0.29250 0.29534 0.29570 0.29611 0.29711 0.30114 0.30547 0.32648 0.33468 0.33633 0.33818 0.33858 0.33919 0.33931 0.33950 0.33963 0.33980 0.33984 0.34015 0.34019 0.34031 0.34040 0.34060 0.34065 0.34095 0.34107 0.34124 0.34130 0.34143 0.34216 0.34235 0.34372 0.34409 0.34806 0.34963 0.35186 0.35275 0.35341 0.35489 0.36261 0.36476 0.37564 0.38509 0.41686 0.42312 0.42784 0.45746 0.46361 0.46474 0.46632 0.46798 0.48283 0.51911 0.52792 0.86474 0.91068 RFO step: Lambda=-5.16677894D-08. 1 2 3 0.00166200 0.00000142 0.00000000 0.00000113 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 2.65638 2.41211 2.39339 2.79167 2.78117 2.65651 2.81310 2.80113 2.80895 2.79904 2.63171 1.92342 2.93756 2.92632 2.08940 2.92081 2.08740 2.09713 2.93060 2.09331 2.09320 2.92561 2.09190 2.09689 2.92664 2.10073 2.09219 2.09284 2.09771 2.90433 2.09928 2.08173 2.91753 2.08577 2.10053 2.08515 2.11494 2.11856 2.09117 2.91698 2.11118 2.09595 2.91356 2.09020 2.08792 2.89965 2.09649 2.09817 2.84269 2.68723 2.68889 2.66443 2.06756 2.65853 2.06855 2.65731 2.06653 2.66045 2.06662 1.99092 2.06531 2.20654 1.91316 1.97778 1.94652 2.10481 2.05788 2.12044 1.95060 1.91251 1.86068 1.93170 1.88848 1.91834 1.95608 1.89590 1.88683 1.94252 1.91040 1.86927 1.96896 1.87960 1.91677 1.89504 1.93409 1.86551 1.94383 1.91950 1.90670 1.92231 1.90951 1.86002 1.94218 1.92666 1.91243 1.90349 1.92727 1.84965 1.94213 1.92833 1.90383 1.92290 1.90065 1.86404 1.93446 1.91520 1.87472 1.89992 1.94303 1.89604 1.92793 1.93948 1.92757 1.87886 1.89976 1.88884 1.92466 1.90673 1.94006 1.89691 1.91106 1.88346 1.93648 1.94836 1.89782 1.89442 1.90033 1.88523 2.12195 2.11358 2.04763 1.96668 1.95004 1.86771 1.90855 1.89332 1.87400 1.96331 1.88871 1.92306 1.91230 1.89262 1.88224 1.99017 1.92636 1.91789 1.90553 1.87354 1.84397 2.11345 2.09804 2.07158 2.14107 2.06433 2.07778 2.10847 2.10417 2.07054 2.11227 2.05920 2.11171 2.06133 2.12800 2.09386 2.05908 2.12910 2.09500 2.06713 2.06863 2.14743 0.92035 -1.17859 3.04646 -2.42301 1.76125 -0.29689 -0.90751 -2.99167 1.19507 2.45510 0.37093 -1.72552 0.15845 -2.99057 3.07064 -0.07838 1.04219 3.12592 -1.08070 -3.05414 -0.97041 1.10616 -1.03944 1.07608 -3.12897 3.03901 -1.12866 0.94948 1.22120 -0.93578 -2.98238 -2.89315 1.23305 -0.81355 1.35645 -2.77893 -0.70370 -1.77413 0.37368 2.44891 0.04785 -3.08635 -3.10515 0.04383 1.19806 -0.95548 -2.97821 -0.93881 -3.09235 1.16811 -3.04168 1.08797 -0.93476 -1.23067 2.96161 0.93623 0.92827 -1.16264 3.09517 3.01326 0.92235 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0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00008 0.00000 0.00001 0.00001 0.00002 0.00005 -0.00001 0.00003 -0.00007 0.00010 -0.00002 -0.00004 0.00004 -0.00003 0.00002 0.00010 -0.00007 -0.00005 -0.00007 0.00006 0.00000 -0.00004 0.00003 0.00001 0.00006 0.00002 -0.00008 -0.00015 -0.00001 0.00012 -0.00003 0.00007 0.00002 0.00013 -0.00004 -0.00018 0.00015 0.00002 -0.00009 -0.00005 0.00003 0.00006 -0.00037 0.00038 -0.00004 -0.00002 -0.00002 0.00004 0.00012 -0.00008 -0.00004 0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00019 0.00023 0.00017 0.00145 0.00150 0.00143 -0.00028 -0.00043 -0.00036 -0.00167 -0.00182 -0.00175 -0.00072 -0.00082 0.00070 0.00060 -0.00013 0.00000 -0.00007 0.00023 0.00035 0.00028 0.00014 0.00009 0.00014 -0.00004 -0.00009 -0.00004 0.00125 0.00141 0.00133 0.00153 0.00170 0.00161 0.00030 0.00024 0.00027 -0.00069 -0.00076 -0.00072 -0.00044 -0.00035 0.00058 0.00068 -0.00012 -0.00008 -0.00011 -0.00006 -0.00003 -0.00006 -0.00009 -0.00005 -0.00008 0.00011 0.00012 0.00013 0.00006 0.00007 0.00008 0.00008 0.00008 0.00010 0.00003 0.00004 0.00004 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00005 -0.00003 -0.00005 -0.00001 0.00001 -0.00001 0.00003 0.00005 0.00004 0.00001 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00005 -0.00006 -0.00006 -0.00008 -0.00009 -0.00009 -0.00006 -0.00007 -0.00007 0.00003 -0.00002 0.00003 -0.00001 -0.00006 -0.00002 0.00007 0.00002 0.00007 0.00005 0.00004 0.00004 0.00015 0.00014 0.00014 0.00016 0.00015 0.00014 0.00063 0.00039 0.00061 0.00049 0.00025 0.00047 0.00053 0.00029 0.00051 -0.00047 0.00003 0.00003 -0.00034 0.00017 0.00017 -0.00035 0.00015 0.00016 -0.00086 -0.00089 -0.00115 -0.00118 -0.00118 -0.00121 -0.00036 -0.00038 -0.00033 -0.00035 -0.00006 -0.00001 -0.00004 0.00002 0.00011 0.00008 0.00009 0.00006 -0.00003 -0.00006 -0.00008 -0.00012 -0.00007 -0.00012 -0.00004 -0.00008 0.00002 0.00005 0.00005 0.00008 0.00003 0.00000 0.00007 0.00004 2.65634 2.41218 2.39339 2.79165 2.78109 2.65644 2.81306 2.80113 2.80895 2.79907 2.63169 1.92343 2.93759 2.92637 2.08940 2.92082 2.08741 2.09713 2.93060 2.09332 2.09321 2.92561 2.09191 2.09689 2.92665 2.10074 2.09220 2.09285 2.09771 2.90439 2.09926 2.08174 2.91759 2.08579 2.10051 2.08518 2.11497 2.11858 2.09117 2.91707 2.11114 2.09593 2.91345 2.09022 2.08795 2.89960 2.09659 2.09812 2.84277 2.68727 2.68888 2.66442 2.06756 2.65854 2.06855 2.65733 2.06653 2.66045 2.06662 1.99089 2.06549 2.20665 1.91326 1.97772 1.94676 2.10482 2.05790 2.12042 1.95058 1.91249 1.86071 1.93166 1.88850 1.91836 1.95605 1.89591 1.88684 1.94250 1.91042 1.86928 1.96896 1.87956 1.91676 1.89506 1.93412 1.86552 1.94385 1.91952 1.90666 1.92229 1.90952 1.86003 1.94220 1.92667 1.91242 1.90349 1.92726 1.84964 1.94212 1.92832 1.90384 1.92289 1.90066 1.86405 1.93438 1.91520 1.87473 1.89993 1.94305 1.89609 1.92792 1.93952 1.92751 1.87897 1.89973 1.88881 1.92470 1.90670 1.94008 1.89701 1.91099 1.88340 1.93641 1.94843 1.89782 1.89438 1.90036 1.88524 2.12200 2.11360 2.04755 1.96653 1.95003 1.86783 1.90852 1.89339 1.87402 1.96344 1.88867 1.92288 1.91244 1.89263 1.88215 1.99012 1.92639 1.91795 1.90516 1.87393 1.84393 2.11342 2.09802 2.07163 2.14119 2.06425 2.07774 2.10848 2.10417 2.07054 2.11232 2.05918 2.11169 2.06135 2.12800 2.09384 2.05907 2.12910 2.09501 2.06712 2.06866 2.14741 0.92054 -1.17835 3.04663 -2.42155 1.76274 -0.29546 -0.90779 -2.99210 1.19471 2.45343 0.36911 -1.72726 0.15773 -2.99139 3.07134 -0.07778 1.04206 3.12591 -1.08077 -3.05391 -0.97006 1.10644 -1.03930 1.07616 -3.12883 3.03897 -1.12875 0.94944 1.22246 -0.93436 -2.98106 -2.89162 1.23475 -0.81195 1.35675 -2.77869 -0.70342 -1.77482 0.37292 2.44819 0.04741 -3.08670 -3.10457 0.04451 1.19794 -0.95556 -2.97831 -0.93887 -3.09238 1.16806 -3.04177 1.08792 -0.93483 -1.23056 2.96172 0.93636 0.92833 -1.16257 3.09525 3.01334 0.92243 -1.10293 0.96870 3.10485 -1.14260 3.09577 -1.05127 0.98447 -1.12452 1.01163 3.04737 -0.94208 1.17403 -3.07851 1.13987 -3.02721 -0.99656 -3.09942 -0.98331 1.04734 -0.96917 -3.11104 1.12813 -3.10371 1.03760 -1.00641 1.14046 -1.00141 -3.04543 0.95064 3.09563 -1.14854 -1.17897 0.96603 3.00504 3.07848 -1.05971 0.97930 -0.97171 -3.06144 1.16828 1.13625 -0.95348 -3.00694 -3.05726 1.13619 -0.91727 0.96039 -1.18657 3.04841 3.08095 0.93398 -1.11422 -1.15864 2.97758 0.92937 2.98872 0.87338 -1.18045 -1.11479 3.05306 0.99923 0.92398 -1.19136 3.03799 1.28468 -0.86707 -2.89388 -2.89681 1.23463 -0.79219 -0.84655 -2.99830 1.25807 0.10927 -3.04872 2.27249 -0.88549 -2.01978 1.10542 3.10166 -0.03749 -0.02369 3.12035 -3.13918 -0.00083 -0.00005 3.13830 -3.14099 0.00075 0.00296 -3.13849 -0.00285 3.13958 -3.14126 0.00117 -0.00280 3.13921 3.13864 -0.00254 -3.13871 0.00304 0.00207 -3.13937 3.14151 -0.00024 -0.00049 3.14094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000009 0.007259 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.367641e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 26 27 17 21 13 14 17 15 16 18 7 17 47 8 9 28 10 29 30 11 31 32 12 33 34 12 35 36 37 38 15 39 40 16 41 42 43 44 45 46 19 48 49 20 50 51 21 52 53 22 23 24 25 54 26 55 27 56 27 57 1.4057 1.2764 1.2665 1.4773 1.4717 1.4058 1.4886 1.4823 1.4864 1.4812 1.3926 1.0178 1.5545 1.5485 1.1057 1.5456 1.1046 1.1098 1.5508 1.1077 1.1077 1.5482 1.107 1.1096 1.5487 1.1117 1.1071 1.1075 1.1101 1.5369 1.1109 1.1016 1.5439 1.1037 1.1115 1.1034 1.1192 1.1211 1.1066 1.5436 1.1172 1.1091 1.5418 1.1061 1.1049 1.5344 1.1094 1.1103 1.5043 1.422 1.4229 1.41 1.0941 1.4068 1.0946 1.4062 1.0936 1.4079 1.0936 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 13 13 14 15 15 16 7 7 17 6 6 6 8 8 9 7 7 7 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 12 12 35 10 10 10 11 11 37 4 4 4 15 15 39 4 4 4 16 16 41 5 5 5 13 13 43 5 5 5 14 14 45 2 2 4 5 5 5 19 19 48 18 18 18 20 20 50 19 19 19 21 21 52 3 3 20 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 17 17 16 18 18 17 47 47 8 9 28 9 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 12 35 36 35 36 36 11 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 13 43 44 43 44 44 14 45 46 45 46 46 4 6 6 19 48 49 48 49 49 20 50 51 50 51 51 21 52 53 52 53 53 20 22 22 23 24 24 25 54 54 26 55 55 27 56 56 27 57 57 25 26 26 114.071 118.3336 126.4256 109.6159 113.3183 111.5273 120.5968 117.9076 121.4925 111.761 109.5785 106.6094 110.6782 108.202 109.9125 112.0749 108.627 108.1074 111.2981 109.458 107.1012 112.8133 107.6933 109.8226 108.5778 110.8153 106.886 111.3732 109.9793 109.2458 110.1403 109.407 106.5714 111.279 110.3894 109.5743 109.0619 110.4243 105.9772 111.2757 110.485 109.0812 110.1742 108.8994 106.8018 110.8366 109.7327 107.4138 108.8574 111.3275 108.6348 110.4622 111.1242 110.4419 107.651 108.8479 108.2228 110.2746 109.2478 111.1574 108.685 109.4959 107.9141 110.9521 111.633 108.7368 108.5421 108.8808 108.0158 121.5787 121.0995 117.3204 112.6824 111.7288 107.0121 109.3521 108.4795 107.3722 112.4894 108.2149 110.1832 109.5667 108.439 107.8442 114.0281 110.3726 109.887 109.1788 107.3462 105.6518 121.0915 120.2088 118.693 122.6741 118.2776 119.0482 120.8064 120.5599 118.6334 121.0241 117.9836 120.9923 118.1053 121.9254 119.9692 117.9768 121.9886 120.0347 118.4377 118.5236 123.0387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 14 14 14 17 17 17 13 13 13 17 17 17 13 13 14 14 16 16 16 18 18 18 15 15 15 18 18 18 15 15 15 16 16 16 17 17 17 47 47 47 7 7 47 47 6 6 6 9 9 9 28 28 28 6 6 6 8 8 8 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 4 4 4 39 39 39 40 40 40 4 4 4 41 41 41 42 42 42 5 5 5 48 48 48 49 49 49 18 18 18 50 50 50 51 51 51 19 19 52 52 53 53 3 3 20 20 21 21 24 24 21 21 23 23 22 22 54 54 22 22 55 55 23 23 56 56 24 24 57 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 7 7 7 7 7 7 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 15 39 40 15 39 40 16 41 42 16 41 42 2 6 2 6 13 43 44 13 43 44 14 45 46 14 45 46 19 48 49 19 48 49 8 9 28 8 9 28 2 4 2 4 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 12 35 36 12 35 36 12 35 36 11 37 38 11 37 38 11 37 38 10 37 38 10 37 38 10 37 38 5 43 44 5 43 44 5 43 44 5 45 46 5 45 46 5 45 46 20 50 51 20 50 51 20 50 51 21 52 53 21 52 53 21 52 53 3 22 3 22 3 22 23 24 23 24 25 54 25 54 26 55 26 55 27 56 27 56 27 57 27 57 1 26 1 26 1 25 1 52.732 -67.528 174.5494 -138.828 100.912 -17.0107 -51.9963 -171.4102 68.4722 140.6667 21.2528 -98.8648 9.0786 -171.3469 175.9348 -4.4907 59.713 179.1018 -61.9193 -174.9893 -55.6006 63.3784 -59.5553 61.6546 -179.2768 174.1227 -64.6674 54.4012 69.9698 -53.6161 -170.878 -165.7655 70.6486 -46.6132 77.7189 -159.221 -40.3188 -101.6501 21.41 140.3122 2.7418 -176.8349 -177.9122 2.5112 68.6436 -54.745 -170.6387 -53.7899 -177.1785 66.9279 -174.2754 62.336 -53.5576 -70.5122 169.6875 53.6419 53.186 -66.6142 177.3401 172.647 52.8467 -63.1989 55.5007 177.8927 -65.4683 177.3738 -60.2342 56.4049 -64.4318 57.9601 174.5992 -53.9763 67.2666 -176.385 65.3128 -173.4443 -57.0959 -177.583 -56.3401 60.0083 -55.5311 -178.2526 64.6346 -177.8303 59.4483 -57.6645 65.3434 -57.378 -174.4908 54.4703 177.3703 -65.8029 -67.5455 55.3545 172.1813 176.387 -60.713 56.1138 -55.6769 -175.4067 66.9358 65.1029 -54.6269 -172.2844 -175.1723 65.098 -52.5595 55.0233 -67.9881 174.6587 176.5165 53.5051 -63.8482 -66.3944 170.5943 53.241 171.2052 50.0188 -67.6697 -63.9003 174.9132 57.2247 52.9099 -68.2765 174.035 73.6337 -49.6811 -165.8089 -165.9559 70.7293 -45.3985 -48.484 -171.7988 72.0734 6.31 -174.6277 130.2699 -50.6677 -115.6573 63.405 177.7325 -2.126 -1.3383 178.8032 -179.8582 -0.0469 -0.0007 179.8106 -179.972 0.0383 0.1642 -179.8255 -0.1612 179.8884 -179.976 0.0736 -0.1565 179.87 179.833 -0.1406 -179.836 0.1715 0.1154 -179.8771 179.9935 -0.014 -0.0324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.2420031999997 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-0.02248 -0.83394 -1.22655 -0.38049 -0.16708 0.17660 -0.44781 -0.02815 0.43427 0.05260 -0.08225 1.68908 0.48246 0.43463 -1.09952 -0.49261 -0.45657 -0.28097 -0.63963 -0.35674 0.15360 -0.32279 0.00566 0.11337 0.00778 -0.04944 -0.42235 -0.23285 0.55637 -0.08769 -0.39416 0.38118 -0.24006 0.62427 -0.12672 0.41782 -0.23398 -0.60517 -0.42497 0.14492 -0.29063 -0.20896 -0.18358 -0.15987 -0.14852 -0.15100 -0.57442 0.73613 -0.38151 -1.49304 -1.30611 0.40619 -1.82691 0.31711 -1.39793 -0.68569 0.39401 -1.10162 -1.21066 0.12954 0.63253 -0.26268 -0.36566 0.07589 -0.21229 0.04509 0.09412 -0.14261 0.13361 0.21942 -0.08010 -0.61942 -0.10364 -0.17673 0.47359 0.42432 -0.03708 -0.17309 -0.70540 0.29288 -0.08593 -0.09550 0.12198 -0.67984 -0.49091 -0.13781 0.13129 0.62618 -0.30746 0.53098 -0.43830 -0.12050 0.01275 0.03377 0.32870 0.66881 0.19833 0.68144 -2.47044 -0.70893 0.38546 0.07252 -0.75048 -0.44618 -0.69652 1.63281 1.37614 0.39335 -0.07187 -0.67046 -0.64403 0.23952 0.17699 0.08203 0.06688 -0.28437 0.82694 -0.23748 -2.04461 -0.19113 0.08953 1.33654 -0.13240 2.03006 -0.10651 0.00866 0.05490 -0.13673 -0.14373 -0.00772 0.07499 -0.07983 0.00148 -0.07455 -0.00092 -0.01207 0.14503 -0.05300 -0.01219 -0.00376 -0.00163 -0.00241 -0.01456 0.02283 0.04551 0.00245 0.00400 -0.00219 0.00738 0.02303 0.00051 0.06776 0.00043 -0.00157 -0.00470 -0.00803 -0.00052 -0.01336 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -1.7427 2.2331 5.1136 5.8457 -161.4389 -162.9946 -165.6716 21.2897 3.9593 -9.0574 1.9295 0.3738 -2.3033 21.2897 3.9593 -9.0574 5.7430 -7.4539 6.4979 -45.7534 -5.8915 106.7014 -49.0804 18.2590 -10.4648 13.8787 -25340.8281 -2643.9884 -1087.9879 899.5810 -132.1569 -132.8359 -19.7296 10.9319 -19.1564 -4858.1475 -4425.2099 -622.9757 -297.1721 74.4894 -61.0215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.2420031999997 AuxInfo=1/0/N:12,10,11,19,8,9,20,23,24,25,26,18,15,16,13,14,22,27,7,21,17,1,6,5,4,3,2/E:(2,3)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,20.3,21.3,26.1,27.1/rA:57FO1O1NNNCCCCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s10s11;s4;s4;s5s13;s5s14;s2s4s6;s5;s18;s19;s3s20;s21;s22;s22;s23;s24;s1s25s26;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4824165 0.0431903 0.0419049 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= 301 301 301 301 301 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 24753 NPrTT= 124908 LenC2= 17287 LenP2D= 52246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.82D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 296 296 296 297 297 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1230.61763346761 -1230.77048824706 -0.152854779443 -1230.91005873790 -0.139570490847 -1228.05509496048 2.854963777423 -1230.85031675870 -2.795221798218 -1231.10237795609 -0.252061197386 -1231.17297543968 -0.070597483593 -1231.18331362717 -0.010338187491 -1231.18498809880 -0.001674471634 -1231.18511193142 -0.000123832620 -1231.18512175970 -0.000009828281 -1231.18512657000 -0.000004810295 -1231.18513296274 -0.000006392739 -1231.18513075216 0.000002210581 -1231.18513339485 -0.000002642688 -1231.18513347465 -0.000000079808 -1231.18513347609 -0.000000001440 -1231.18513347632 -0.000000000224 -1231.18513347639 -0.000000000069 -1231.18513348 19 1.226664589897e+03 -7.584365934088e+03 2.770570505221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. -6.85627572e-01 8.78564705e-01 2.01183763e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036308841 0.030683869 0.005526206 0.013058271 -0.023690630 -0.042696713 0.029330707 -0.005709730 -0.045155462 0.002624664 0.016053303 -0.009536406 -0.000270053 -0.001208567 0.006876693 -0.008607686 -0.001789821 0.010154285 0.009032635 -0.006960262 -0.009807710 0.001911452 0.005746819 -0.006059705 0.000627295 -0.000258953 0.003996383 0.000010436 0.001888513 -0.002336341 0.004699096 0.001177365 0.002503833 -0.001086081 0.005413341 0.001640912 0.002240567 -0.004275963 0.000769104 0.000343169 -0.010893226 -0.004158202 0.010744839 -0.008174143 0.000660097 0.007256379 -0.004207618 0.002672954 -0.013603543 0.019067712 0.037279080 -0.007022916 -0.010652605 0.011139094 -0.006990800 -0.002869689 -0.006014168 0.004254314 0.004261943 0.002090768 -0.020814561 0.003976215 0.029093612 0.013095794 -0.013371805 0.005643111 -0.008436037 -0.000017964 0.008420919 0.000070772 0.008989390 -0.008324005 -0.012745062 -0.004016450 0.010055394 0.000735171 0.012624277 -0.008687483 0.032125555 -0.027518001 -0.004592713 -0.000920689 -0.005282192 -0.003473338 -0.002956253 -0.005035366 -0.003726646 0.007160813 0.000062161 -0.003464962 0.005632122 0.000165982 -0.003640142 -0.000311894 -0.006900155 0.002293244 -0.001353620 0.005323301 -0.004829103 -0.008094498 0.000095618 0.002478013 -0.008244115 0.000095869 0.005110228 0.003360676 0.000676493 0.006683842 -0.000663197 0.007258961 0.003432079 0.007396239 0.000872725 -0.002727174 -0.005229030 -0.009701868 0.002506700 0.006189932 0.002389242 -0.003081952 0.004985800 0.007078497 0.000576318 -0.003113726 -0.004684210 0.010501343 -0.005651421 -0.003488969 0.000540708 -0.000592798 0.010659655 -0.008324856 0.001018606 0.012775105 -0.007293632 -0.003625915 -0.000543434 0.005549976 -0.003374996 0.002770997 0.006407537 -0.004489662 0.006496357 -0.010534284 0.002122693 0.003627963 0.006707411 0.003435142 -0.001704163 0.004123017 0.002687417 -0.001845616 -0.005611945 -0.005387914 0.002057454 0.005984959 -0.005717561 -0.006479996 0.002068790 0.001741936 -0.004463640 0.002724056 0.004688953 -0.002377662 -0.003008628 -0.005567613 0.000058723 0.003366811 -0.001400964 0.005774848 -0.002491907 0.045155462 0.010269675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.20894253255 -1231.20897210015 -0.000029567600 -1231.20897202033 0.000000079817 -1231.20897221199 -0.000000191661 -1231.20897226338 -0.000000051390 -1231.20897227267 -0.000000009285 -1231.20897227287 -0.000000000204 -1231.20897227283 0.000000000042 -1231.20897227290 -0.000000000068 -1231.20897227 9 1.225050512345e+03 -7.494339504962e+03 2.726709303675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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57.386014 57.381431 80.072526 80.072900 80.072932 105.844140 105.844275 135.435125 1.225050512345D+03 PT12123.300S Thu Jul 6 05:51:31 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13093 0.86135 1.02520 0.90567 1.24081 1.29486 1.40794 0.38872 0.41752 0.48900 1.13242 0.85930 0.96482 0.84297 1.23296 1.13379 1.05175 0.42298 0.38146 0.27292 1.13247 0.85919 0.97306 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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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13099 0.86132 1.02676 0.91631 1.14738 1.35146 1.41654 0.37012 0.47650 0.49782 1.13249 0.85924 0.96653 0.86347 1.25287 1.10919 1.02654 0.44271 0.40403 0.27555 1.13254 0.85915 0.97556 0.87068 1.20723 1.08964 1.06771 0.37256 0.37821 0.26660 1.15914 0.83117 0.81316 0.69129 0.97556 1.12134 0.99422 0.15574 0.31076 0.11834 1.15943 0.83084 0.83202 0.76532 0.89480 1.11168 0.99605 0.06774 0.29460 0.13276 1.15911 0.83120 0.81527 0.73101 0.97834 1.13477 1.00961 0.18188 0.42085 0.19298 1.17438 0.81414 0.73114 0.58345 0.76221 0.93416 0.88303 0.00865 0.10226 0.02225 1.17430 0.81421 0.72358 0.63416 0.92059 0.85060 0.88727 0.21733 0.04361 0.15899 1.17429 0.81421 0.72078 0.65417 0.89796 0.88148 0.88141 0.18721 0.11924 0.13544 1.17430 0.81428 0.72262 0.62513 0.89022 0.88151 0.88296 0.16666 0.11803 0.12051 1.17431 0.81427 0.72289 0.62241 0.90619 0.85681 0.88670 0.21496 0.05827 0.15297 1.17431 0.81428 0.72335 0.62136 0.89536 0.88656 0.86882 0.16387 0.14089 0.08724 1.17428 0.81419 0.73014 0.64128 0.84229 0.86105 0.94310 0.04950 0.13814 0.19221 1.17430 0.81419 0.73091 0.64137 0.89408 0.93054 0.81530 0.09969 0.18199 0.11562 1.17432 0.81417 0.73153 0.62970 0.89507 0.93254 0.80966 0.06798 0.19065 0.09237 1.17434 0.81416 0.73188 0.62238 0.84777 0.86137 0.92088 0.04366 0.14780 0.17945 1.17447 0.81446 0.78994 0.12430 0.84569 0.80591 0.84895 0.09928 0.13107 0.06246 1.17435 0.81418 0.73235 0.62827 0.79287 0.89267 0.94017 0.01740 0.15344 0.20383 1.17427 0.81418 0.72185 0.64422 0.83964 0.88796 0.93825 0.05796 0.15147 0.18290 1.17425 0.81412 0.72124 0.67414 0.89240 0.89562 0.89421 0.13394 0.16418 0.17499 1.17465 0.81375 0.79118 0.36326 0.86611 0.75986 0.82421 0.04630 0.14416 0.08863 1.17436 0.81385 0.75118 0.48466 0.88440 0.83998 0.88297 -0.05537 0.07127 -0.14571 1.17440 0.81399 0.75356 0.57086 0.89031 0.82688 0.88906 0.04211 0.20607 0.14197 1.17441 0.81401 0.75655 0.55783 0.89763 0.80199 0.90018 0.10962 0.13992 0.16939 1.17434 0.81411 0.74901 0.55060 0.90915 0.83033 0.89478 0.13491 0.16276 0.16622 1.17434 0.81412 0.75016 0.55557 0.89728 0.85177 0.88357 0.08501 0.21692 0.14061 1.17457 0.81395 0.78626 0.32329 0.70414 0.83376 0.93447 0.03652 0.09248 -0.03375 0.51460 0.22936 0.51217 0.23918 0.51324 0.29797 0.51279 0.28431 0.51372 0.27263 0.51492 0.28417 0.51319 0.28893 0.51595 0.30696 0.51478 0.27900 0.51541 0.28610 0.51332 0.29381 0.51234 0.27812 0.50524 0.23444 0.51928 0.29895 0.51110 0.26654 0.51690 0.27403 0.50928 0.29507 0.50916 0.30791 0.51551 0.27678 0.50046 0.21091 0.51098 0.26316 0.51682 0.29502 0.51126 0.27133 0.51223 0.25910 0.50850 0.26612 0.50679 0.24586 0.51709 0.22923 0.50815 0.20697 0.50898 0.23058 0.50863 0.22809 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 F 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.195198 -0.332622 -0.219875 -0.170697 -0.085246 -0.455025 -0.015683 -0.424636 -0.466200 -0.396204 -0.409777 -0.376029 -0.386202 -0.397979 -0.337993 -0.343697 0.303466 -0.349533 -0.412694 -0.539094 0.127898 0.298415 -0.309202 -0.321529 -0.386193 -0.369365 0.334302 0.256044 0.248654 0.188798 0.202906 0.213646 0.200902 0.197885 0.177090 0.206215 0.198484 0.192865 0.209532 0.260328 0.181776 0.222369 0.209070 0.195650 0.182930 0.207703 0.288626 0.225864 0.188158 0.217413 0.228664 0.225381 0.247351 0.253679 0.284881 0.260440 0.263287 0.00000 -6.91907076e-01 4.75181923e-01 2.06148057e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7587 1.2078 5.2398 5.6574 -162.7890 -163.5488 -161.9706 19.4928 8.6237 -6.9204 -0.0195 -0.7794 0.7989 19.4928 8.6237 -6.9204 136.9317 -6.2742 1.0487 -38.2274 -2.5973 90.4922 -63.6455 13.5392 -13.0243 13.2290 -30088.1702 -2037.0973 -1112.6424 787.7617 88.4081 -161.8945 -19.4562 -42.8930 -35.5209 -5299.9329 -4822.0715 -522.7730 -350.4563 59.9936 -57.2278 0 -1231.2089723 4.2E-9 1.584E-5 -0.0145116,-0.5794333,0.5939449,14.4923847,6.4115184,-5.1451361 C01 [X(C21H30F1N3O2)] -0.6919071 0.4751819 2.0614806 @ -0.000006817 0.000001857 -0.000005494 0.000018835 -0.000032617 -0.000053303 0.000006630 -0.000016280 -0.000003203 0.000024614 -0.000025500 0.000042881 0.000017541 -0.000016459 -0.000000819 -0.000027932 0.000002030 -0.000009086 0.000020586 -0.000019372 0.000009016 0.000004549 0.000002926 -0.000001651 0.000010522 0.000002577 0.000017026 0.000000700 -0.000007135 -0.000013164 -0.000001645 -0.000001676 -0.000021905 0.000001363 0.000007675 -0.000015847 0.000000230 -0.000012951 0.000007512 0.000020991 -0.000000003 -0.000030269 -0.000004917 0.000002372 0.000004739 -0.000006489 0.000017330 0.000016703 -0.000025710 0.000034913 0.000072442 -0.000023263 0.000030864 0.000009341 -0.000045372 0.000000074 0.000027371 0.000006622 -0.000050474 -0.000055747 0.000019375 0.000031293 0.000035168 0.000005684 -0.000012329 -0.000009783 -0.000028657 0.000007874 0.000007255 -0.000001924 -0.000010115 0.000001239 0.000011010 -0.000000096 0.000005679 -0.000008604 -0.000000620 -0.000014824 0.000011601 0.000004656 -0.000021826 -0.000014186 -0.000001285 0.000001467 -0.000000982 -0.000010925 -0.000007579 -0.000001278 -0.000010310 -0.000003256 -0.000003414 0.000002217 -0.000004748 -0.000002198 0.000009386 -0.000000041 0.000000345 -0.000006559 -0.000011457 0.000000874 -0.000003899 -0.000012800 -0.000000070 0.000009285 0.000000380 -0.000002354 0.000012751 -0.000004439 0.000000310 0.000001406 -0.000014952 -0.000000776 -0.000002760 -0.000011978 -0.000002938 0.000008732 0.000017628 0.000003913 -0.000009219 0.000011673 0.000011014 0.000010305 0.000005896 -0.000003393 0.000013205 0.000001662 -0.000012865 -0.000007386 0.000012038 0.000002085 -0.000007418 0.000000664 0.000004599 0.000003003 -0.000002266 0.000000120 0.000007435 -0.000000767 -0.000008865 0.000001946 0.000005323 0.000006062 -0.000013996 -0.000002389 0.000000058 0.000015011 -0.000007984 0.000012080 0.000002219 0.000008815 0.000005981 0.000001139 0.000002753 -0.000008580 0.000027818 0.000011945 0.000014384 0.000007324 0.000028223 -0.000000139 0.000011180 0.000000336 0.000002408 -0.000013695 -0.000007561 -0.000004725 0.000010356 -0.000006633 0.000003007 -0.000008083 -0.000009406 345.2420031999997 AuxInfo=1/0/N:12,10,11,19,8,9,20,23,24,25,26,18,15,16,13,14,22,27,7,21,17,1,6,5,4,3,2/E:(2,3)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,20.3,21.3,26.1,27.1/rA:57FO1O1NNNCCCCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s10s11;s4;s4;s5s13;s5s14;s2s4s6;s5;s18;s19;s3s20;s21;s22;s22;s23;s24;s1s25s26;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000128996 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H30FN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.2420031999997 0 1 AuxInfo=1/0/N:12,10,11,19,8,9,20,23,24,25,26,18,15,16,13,14,22,27,7,21,17,1,6,5,4,3,2/E:(2,3)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,20.3,21.3,26.1,27.1/rA:57FO1O1NNNCCCCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s10s11;s4;s4;s5s13;s5s14;s2s4s6;s5;s18;s19;s3s20;s21;s22;s22;s23;s24;s1s25s26;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10963.inp" -scrdir="/scratch/" chk=000128996-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 000128996 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 19 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000084 0.000023 0.029383 0.009380 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.066155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2311.3707008170 330 768 330 101 101 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 57 57 57 1.00e+00 60 F C21H30FN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.2420031999997 AuxInfo=1/0/N:12,10,11,19,8,9,20,23,24,25,26,18,15,16,13,14,22,27,7,21,17,1,6,5,4,3,2/E:(2,3)(5,6)(8,9)(10,11)(13,14)(15,16)/CRV:8.3,9.3,10.3,11.3,17.3,18.3,20.3,21.3,26.1,27.1/rA:57FO1O1NNNCCCCCCCCCCC3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s10s11;s4;s4;s5s13;s5s14;s2s4s6;s5;s18;s19;s3s20;s21;s22;s22;s23;s24;s1s25s26;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s6;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4824165 0.0431903 0.0419049 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= 24753 NPrTT= 124908 LenC2= 17287 LenP2D= 52246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.82D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 296 298 298 298 299 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1230.66876001071 -1230.71784403633 -0.049084025624 -1230.75691063962 -0.039066603286 -1228.40551767601 2.351392963609 -1231.05063416655 -2.645116490542 -1229.50421521000 1.546418956553 -1231.02042895040 -1.516213740396 -1231.12218674245 -0.101757792057 -1231.20560097835 -0.083414235894 -1231.20824406852 -0.002643090169 -1231.20864502719 -0.000400958671 -1231.20867534162 -0.000030314429 -1231.20868482825 -0.000009486638 -1231.20899362170 -0.000308793442 -1231.20899131838 0.000002303313 -1231.20899678931 -0.000005470929 -1231.20900086523 -0.000004075917 -1231.20900118896 -0.000000323725 -1231.20900119753 -0.000000008573 -1231.20900119778 -0.000000000249 -1231.20900119779 -0.000000000015 -1231.20900119779 -0.000000000001 -1231.20900120 22 1.225050369245e+03 -7.494339249169e+03 2.726709177909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349876 IEndB= 349876 NGot= 939524096 MDV= 939300091 LenX= 939300091 LenY= 939190750 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523192 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= 570000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 4.54D+02 1.35D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.91D+02 3.36D+00. 171 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 8.10D-01 1.20D-01. 171 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 4.11D-04 2.54D-03. 95 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 4.27D-08 2.27D-05. 7 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 6.39D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 1.93D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 789 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.152 14.385 205.672 -15.947 8.392 216.273 501.118 43.275 346.560 -64.181 20.715 429.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8642.900S Thu Jul 6 06:27:49 2017 -24.29098 -18.76408 -18.70305 -14.01136 -14.00333 -13.98993 -10.01305 -10.00218 -10.00009 -9.94255 -9.93878 -9.93832 -9.93829 -9.93691 -9.93506 -9.92514 -9.92483 -9.91850 -9.91757 -9.91480 -9.91315 -9.89806 -9.89483 -9.89288 -9.88793 -9.88305 -9.87699 -1.12018 -0.95932 -0.93442 -0.85855 -0.82945 -0.81750 -0.81106 -0.73783 -0.73191 -0.71100 -0.70994 -0.69636 -0.67071 -0.66397 -0.65303 -0.61970 -0.58837 -0.58502 -0.58185 -0.55452 -0.54505 -0.54189 -0.52850 -0.51004 -0.50524 -0.49224 -0.48977 -0.47543 -0.45783 -0.44600 -0.43260 -0.42455 -0.42396 -0.41912 -0.41832 -0.41047 -0.40906 -0.40754 -0.40712 -0.39432 -0.39247 -0.38922 -0.38474 -0.38114 -0.36728 -0.36322 -0.35426 -0.34936 -0.34602 -0.34105 -0.33534 -0.33079 -0.32710 -0.32589 -0.32233 -0.32045 -0.31948 -0.31763 -0.31190 -0.30929 -0.29932 -0.29770 -0.29269 -0.28757 -0.27267 -0.25957 -0.25917 -0.25520 -0.24342 -0.21421 -0.19411 -0.18972 -0.18333 -0.16604 -0.10681 -0.06816 -0.01981 0.02419 0.03357 0.04247 0.07205 0.07901 0.08478 0.08624 0.08894 0.09726 0.10043 0.10270 0.10585 0.10859 0.11323 0.11765 0.12552 0.12679 0.12881 0.12957 0.13208 0.13411 0.13966 0.14081 0.14752 0.15037 0.15701 0.16045 0.16190 0.16333 0.16845 0.17420 0.17710 0.17907 0.18173 0.18505 0.18677 0.19077 0.19130 0.19286 0.19629 0.19974 0.20698 0.20972 0.21151 0.21556 0.21665 0.21944 0.22789 0.23217 0.23423 0.23871 0.24082 0.24561 0.25072 0.25378 0.25662 0.26269 0.27307 0.27836 0.28866 0.29004 0.29642 0.29695 0.30282 0.30721 0.30922 0.31142 0.31503 0.31837 0.32246 0.33128 0.33326 0.33925 0.34230 0.34541 0.35192 0.35317 0.35565 0.36248 0.36317 0.36445 0.36771 0.37016 0.37664 0.38436 0.39134 0.39494 0.40209 0.40397 0.41054 0.41288 0.42532 0.43287 0.44059 0.44454 0.45067 0.45710 0.45964 0.46419 0.46645 0.47238 0.47466 0.48144 0.48491 0.49179 0.49554 0.50236 0.50620 0.51616 0.52433 0.52855 0.53617 0.55465 0.55810 0.58201 0.59665 0.60533 0.61734 0.62261 0.63876 0.64721 0.67014 0.67386 0.69138 0.70210 0.72009 0.72742 0.73384 0.75752 0.77068 0.79090 0.80472 0.81854 0.82878 0.83157 0.85383 0.85547 0.86191 0.87143 0.87706 0.87974 0.88328 0.89290 0.91041 0.93009 0.93678 0.94306 0.94448 0.95047 0.95741 0.95953 0.96631 0.97462 0.98241 0.99252 1.01480 1.01645 1.02861 1.03637 1.04285 1.06249 1.06297 1.06913 1.08167 1.08657 1.09739 1.10982 1.11336 1.11582 1.12786 1.14499 1.14670 1.15643 1.16109 1.18117 1.18629 1.19657 1.21043 1.22165 1.22851 1.24041 1.25597 1.26753 1.28931 1.30786 1.31306 1.33014 1.34381 1.38249 1.42722 1.43610 1.44597 1.49651 1.52000 1.54512 1.57947 1.67734 1.73874 1.91102 22.26649 22.40563 22.45528 22.47578 22.50386 22.53864 22.54703 22.56496 22.57218 22.60088 22.61085 22.61190 22.63824 22.66166 22.66344 22.66605 22.67337 22.67858 22.68865 22.68987 22.74883 31.51404 31.54698 31.55389 41.53940 41.59584 52.97204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 F 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 H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.195197 -0.332603 -0.219870 -0.170643 -0.085270 -0.455024 -0.015617 -0.424661 -0.466232 -0.396233 -0.409805 -0.376010 -0.386208 -0.398045 -0.337989 -0.343632 0.303381 -0.349548 -0.412698 -0.539107 0.127901 0.298333 -0.309134 -0.321516 -0.386199 -0.369367 0.334307 0.256021 0.248658 0.188809 0.202923 0.213648 0.200905 0.197896 0.177106 0.206219 0.198483 0.192870 0.209541 0.260326 0.181791 0.222377 0.209069 0.195644 0.182928 0.207693 0.288639 0.225872 0.188158 0.217415 0.228672 0.225388 0.247358 0.253677 0.284873 0.260441 0.263288 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 F 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 -0.195197 -0.332603 -0.219870 -0.170643 -0.085270 -0.166385 0.240404 0.012806 -0.049661 0.002567 -0.026480 0.015342 0.083659 0.006122 0.066724 0.046989 0.303381 0.064482 0.033389 -0.066360 0.127901 0.298333 -0.055457 -0.036643 -0.125758 -0.106079 0.334307 0.00000 6.80785711e-01 5.14734645e-01 -2.05570005e+00 3.42152280e+02 1.43850429e+01 2.05671877e+02 -1.59473344e+01 8.39237359e+00 2.16272938e+02 -0.0009 0.0002 0.0009 4.2238 5.2834 12.9459 13.3834 22.1005 28.1592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9808 21.0372 24.0225 32.2484 44.1645 53.4907 63.0558 68.0250 77.5225 93.6906 99.7666 105.5237 136.1270 158.2054 196.5775 207.8847 211.1075 232.9646 242.9891 281.1849 284.0655 292.8589 298.9988 315.0809 352.7735 363.6178 367.9744 376.7770 395.9172 410.3866 411.4871 423.7245 461.4148 469.8884 472.0795 479.0365 486.1019 514.4616 556.1488 571.1613 590.9053 624.5932 633.4448 646.3015 694.5790 709.4871 723.8352 763.4936 773.0174 781.7648 794.6123 815.2780 818.7204 822.6585 832.6813 842.3001 844.2720 864.2323 877.0571 885.8544 922.9824 946.6954 955.2095 960.5263 968.7097 990.1864 998.8607 1004.9188 1010.3666 1020.1807 1021.2091 1043.9274 1051.5734 1054.1304 1066.1302 1082.9732 1086.7717 1102.2656 1106.6295 1110.5250 1113.5077 1133.7831 1144.4448 1151.5390 1157.1166 1163.6881 1180.3052 1201.1145 1202.2455 1206.9378 1222.2031 1238.9472 1243.3030 1246.5104 1256.5744 1269.1468 1276.6962 1285.1207 1294.7586 1300.8381 1307.5937 1320.1956 1323.9276 1328.4709 1334.3368 1337.8118 1342.4614 1345.0867 1349.7978 1351.6890 1363.8867 1370.6738 1375.2037 1380.8031 1389.1375 1396.7617 1410.4876 1434.7429 1451.9380 1455.8450 1457.3670 1459.3988 1461.0325 1463.9278 1466.1752 1469.7609 1471.6779 1475.4680 1484.8889 1491.6964 1492.7252 1573.9337 1588.5320 1601.2523 1613.5249 2848.0864 2870.6626 2891.6188 2944.8458 2947.7829 2956.3761 2964.0611 2964.1195 2969.7395 2975.2621 2980.1389 2993.3103 3002.9106 3017.7440 3021.7407 3024.2391 3024.5950 3027.4620 3035.6522 3041.8657 3056.0943 3058.5443 3059.6777 3070.8348 3091.1320 3155.5575 3158.2034 3178.1798 3181.1948 3585.2268 5.7028 6.8502 5.0979 3.7442 3.2181 3.9581 4.5151 4.3140 4.1206 4.0505 4.6636 9.4935 3.6417 2.7577 2.8138 2.5114 2.5497 2.1193 3.3331 3.5707 5.7135 2.5900 2.3251 3.8437 2.4558 3.1283 1.9239 3.4051 2.0253 1.8884 2.9386 3.8622 2.6887 2.8994 3.4090 3.1320 2.6594 3.5690 2.8081 3.4578 4.5405 7.1727 2.3957 2.3860 2.5423 9.3199 3.6110 3.7294 1.5836 3.1977 3.0810 2.0869 1.4394 2.9587 1.6784 1.4741 1.5755 2.3471 2.1827 2.2538 1.4379 2.1605 1.9336 2.5658 2.2355 1.3710 2.4125 2.6468 2.8343 2.0978 2.1428 1.4809 1.7673 1.6458 2.1783 2.1114 1.7099 2.1998 1.3838 1.0393 2.4016 2.3771 2.7124 1.8711 1.4326 2.2130 1.7395 1.1232 1.7169 1.9128 2.1790 1.5236 2.0291 1.4761 1.3007 1.3304 1.4970 1.3165 1.2790 1.5903 1.2691 1.4484 1.3468 1.3364 1.4305 1.4753 1.4310 1.4756 1.3486 1.4427 1.4258 1.4755 1.3971 5.9325 1.7115 1.4205 4.0664 1.1088 1.0819 1.0933 1.1049 1.0881 1.0905 1.0897 1.1041 1.1001 1.1113 1.2370 1.1008 2.5531 1.7020 7.9020 6.2642 7.1093 7.2966 1.0702 1.0707 1.0669 1.0675 1.0669 1.0692 1.0614 1.0612 1.0641 1.0641 1.0621 1.0912 1.0681 1.0889 1.0895 1.0892 1.0929 1.0942 1.1010 1.1015 1.0924 1.0978 1.0905 1.1017 1.0923 1.0886 1.0891 1.0964 1.0974 1.0762 0.0006 0.0018 0.0017 0.0023 0.0037 0.0067 0.0106 0.0118 0.0146 0.0209 0.0273 0.0623 0.0398 0.0407 0.0641 0.0639 0.0669 0.0678 0.1159 0.1663 0.2716 0.1309 0.1225 0.2248 0.1801 0.2437 0.1535 0.2848 0.1870 0.1874 0.2932 0.4086 0.3373 0.3772 0.4476 0.4235 0.3702 0.5565 0.5117 0.6646 0.9341 1.6486 0.5664 0.5872 0.7226 2.7641 1.1147 1.2809 0.5575 1.1514 1.1462 0.8173 0.5685 1.1798 0.6857 0.6162 0.6617 1.0329 0.9892 1.0420 0.7217 1.1408 1.0395 1.3948 1.2360 0.7920 1.4182 1.5748 1.7047 1.2864 1.3166 0.9508 1.1514 1.0775 1.4588 1.4590 1.1899 1.5747 0.9985 0.7552 1.7545 1.8004 2.0931 1.4619 1.1301 1.7656 1.4278 0.9547 1.4621 1.6416 1.9178 1.3779 1.8480 1.3513 1.2101 1.2626 1.4377 1.2811 1.2633 1.5856 1.2785 1.4873 1.3909 1.3896 1.5006 1.5556 1.5194 1.5729 1.4476 1.5531 1.5627 1.6333 1.5568 6.6643 1.9459 1.6328 4.7665 1.3448 1.3438 1.3653 1.3826 1.3654 1.3715 1.3759 1.3985 1.4001 1.4180 1.5866 1.4300 3.3471 2.2345 11.5335 9.3133 10.7398 11.1924 5.1149 5.1985 5.2559 5.4542 5.4620 5.5058 5.4940 5.4932 5.5294 5.5498 5.5578 5.7605 5.6748 5.8423 5.8612 5.8696 5.8908 5.9087 5.9780 6.0050 6.0112 6.0506 6.0146 6.1212 6.1491 6.3865 6.4003 6.5248 6.5435 8.1503 0.0205 0.3083 0.8851 0.3703 0.1500 0.3304 2.0549 10.2931 5.0740 1.5675 0.6327 3.6821 1.5336 0.8342 0.2433 4.0403 2.0942 3.2211 2.8148 4.2603 0.8175 9.4675 6.7689 7.8919 13.2256 19.2338 10.7789 18.5148 28.7641 4.6676 0.0211 5.3972 4.3606 1.6898 0.8474 6.9504 5.4130 4.4471 17.6763 23.9241 4.2742 0.7944 3.5541 3.6150 4.8983 14.6229 0.1148 10.5080 0.5054 1.2906 9.4242 16.9762 19.0945 3.7491 1.3111 58.2505 4.2743 6.3395 7.0516 0.7903 10.5044 10.6675 18.8226 37.4228 14.7942 2.3449 92.0829 4.7431 2.7698 12.4097 17.2304 0.6316 2.3337 0.4679 1.6700 3.7905 1.0003 4.6569 12.3289 1.5162 7.9802 63.0219 56.5167 10.8528 81.7978 3.0173 4.2577 12.8370 0.7077 59.1305 163.1843 18.4625 172.2357 78.9763 15.5763 16.2499 20.2202 15.0822 2.6451 47.6057 18.6229 2.4948 22.0934 3.2172 1.4140 40.6412 23.6256 1.9442 14.9883 3.5960 7.5634 2.2900 3.0117 16.9140 35.3578 1.5182 16.6700 27.0584 11.8056 14.9519 28.0642 1.3011 7.0131 43.3275 24.4268 20.2982 28.5686 198.4753 9.5611 39.0257 394.4834 124.8007 265.8749 90.5107 42.6686 64.5983 54.7205 87.2534 45.0514 39.6004 76.6909 63.8547 19.3432 28.3794 28.3542 31.1343 19.9527 13.3481 25.5391 58.5723 49.0336 90.6416 24.6620 29.2403 110.7534 60.4042 43.0422 26.2425 27.8818 7.0910 6.7744 0.1060 3.4280 4.4735 6.3061 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.13 0.16 0.01 0.03 0.01 0.02 -0.05 -0.07 0.01 0.00 -0.09 -0.04 0.00 -0.12 -0.04 0.03 0.01 0.01 0.06 0.08 0.05 0.14 0.10 0.02 0.04 0.10 0.06 0.18 0.08 -0.02 0.09 0.07 0.03 0.16 0.09 0.00 -0.01 -0.09 -0.03 0.00 -0.11 -0.04 -0.01 -0.11 -0.04 0.00 -0.12 -0.05 0.02 -0.02 0.00 0.00 -0.11 -0.04 0.00 -0.10 -0.01 0.00 -0.08 0.01 -0.04 -0.05 0.01 -0.06 0.00 0.01 -0.04 0.02 0.02 -0.11 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