Gaussian 09 GINC-KIMIK2077 CBGUSER 000149479 EM64L-G09RevD.01 30-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 348.27229999999975 0 1 AuxInfo=1/0/N:27,28,18,21,22,14,26,23,19,16,24,15,20,12,8,25,10,11,6,9,13,7,17,4,5,2,3,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:56ONNNN2C3C3C3C3C3C3C3C3CCCC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s7;;s8s9;s6;s6s9;s2s11;;s3s14;s4s14;s4s5s9;s8;s10;s11;s3;s3;s13;s5s19;s1s20;s23s25;s21;s22;s12;s14;s14;s15;s15;s2;s16;s16;s4;s18;s18;s18;s21;s21;s22;s22;s19;s20;s23;s24;s26;s27;s27;s27;s28;s28;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3840.inp" -scrdir="/scratch/" chk=000149479.chk nprocshared=4 mem=3GB #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 000149479 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 11 11 12 13 14 14 14 14 15 15 16 16 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 25 26 27 27 27 28 28 28 25 56 7 13 34 15 21 22 16 17 37 17 24 7 11 12 8 10 18 10 12 17 19 13 20 29 23 15 16 30 31 32 33 35 36 38 39 40 24 45 25 46 27 41 42 28 43 44 26 47 48 26 49 50 51 52 53 54 55 1.3626 0.9727 1.3753 1.3748 1.0102 1.4579 1.464 1.464 1.4259 1.4185 1.0141 1.3521 1.3489 1.3929 1.4312 1.4105 1.4005 1.4056 1.4971 1.4089 1.4085 1.3959 1.3993 1.3949 1.4108 1.0857 1.3995 1.5314 1.5274 1.0948 1.0992 1.0983 1.0943 1.0965 1.0968 1.0955 1.0955 1.0932 1.3864 1.0849 1.3995 1.0868 1.5166 1.0971 1.0936 1.5166 1.0971 1.0945 1.3974 1.0849 1.0851 1.3929 1.0875 1.0957 1.0944 1.0962 1.0958 1.0945 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 7 7 13 15 15 21 16 16 17 17 7 7 11 2 2 6 7 7 10 10 10 12 8 8 9 6 6 13 6 6 9 2 2 11 15 15 15 16 16 30 3 3 3 14 14 32 4 4 4 14 14 35 4 4 5 8 8 8 38 38 39 10 10 24 11 11 25 3 3 3 27 27 41 3 3 3 28 28 43 13 13 26 5 5 19 1 1 20 23 23 25 21 21 21 50 50 51 22 22 22 53 53 54 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 56 13 34 34 21 22 22 17 37 37 24 11 12 12 6 8 8 10 18 18 12 17 17 9 19 19 13 20 20 9 29 29 11 23 23 16 30 31 30 31 31 14 32 33 32 33 33 14 35 36 35 36 36 5 9 9 38 39 40 39 40 40 24 45 45 25 46 46 27 41 42 41 42 42 28 43 44 43 44 44 26 47 47 19 48 48 20 26 26 25 49 49 50 51 52 51 52 52 53 54 55 54 55 55 108.9259 110.8293 125.2275 123.9432 110.6203 110.6281 110.2784 122.6266 117.8577 116.4218 116.3213 107.4088 118.5558 134.0354 107.2272 129.9168 122.856 118.2972 120.146 121.5567 120.4958 117.4396 122.0646 120.0503 121.1116 118.838 107.3563 134.0861 118.5576 119.7448 117.9197 122.332 107.1783 130.0591 122.7626 114.3968 112.0639 107.1095 110.093 108.0513 104.5219 111.9464 111.0625 111.9877 108.8505 105.9701 106.7483 112.5466 110.7512 109.0848 109.2531 108.4067 106.5954 116.2043 119.1829 124.6127 110.3967 110.4027 113.0925 109.3272 106.7269 106.731 118.6533 122.9839 118.3627 119.3511 120.0264 120.6225 110.1427 112.1597 111.3596 110.0499 105.2294 107.6469 110.1407 112.1718 110.9074 109.8509 105.7381 107.8081 117.6184 121.4336 120.948 124.1351 115.1562 120.7087 119.5563 119.717 120.7267 120.9837 119.0708 119.9455 111.9622 112.644 109.4581 109.0855 107.1189 106.2702 112.1317 112.6962 109.3618 109.1939 107.03 106.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 56 13 13 34 34 7 7 34 34 21 21 21 22 22 22 15 15 15 22 22 22 15 15 15 21 21 21 17 17 17 37 37 37 16 16 37 37 24 24 17 17 11 11 12 12 7 7 12 12 7 7 11 11 2 2 6 6 7 7 18 18 7 7 7 10 10 10 12 12 17 17 10 10 17 17 10 10 12 12 8 8 9 9 6 6 20 20 6 6 13 13 2 2 11 11 16 16 16 30 30 30 31 31 31 15 15 15 30 30 30 31 31 31 10 10 45 45 11 11 46 46 3 3 3 41 41 41 42 42 42 3 3 3 43 43 43 44 44 44 13 13 47 47 1 1 20 20 1 1 2 2 2 2 2 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 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 7 7 7 7 13 13 13 13 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 16 16 16 16 16 16 17 17 17 17 17 17 24 24 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 18 18 18 18 18 18 10 10 10 10 12 12 12 12 17 17 17 17 19 19 19 19 13 13 13 13 20 20 20 20 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 26 26 26 26 26 26 26 26 20 26 6 8 6 8 11 23 11 23 14 32 33 14 32 33 27 41 42 27 41 42 28 43 44 28 43 44 14 35 36 14 35 36 5 9 5 9 4 9 19 48 2 8 2 8 13 20 13 20 9 29 9 29 10 18 10 18 9 19 9 19 38 39 40 38 39 40 8 19 8 19 6 29 6 29 4 5 4 5 24 45 24 45 2 23 2 23 25 46 25 46 26 47 26 47 3 32 33 3 32 33 3 32 33 4 35 36 4 35 36 4 35 36 5 48 5 48 1 26 1 26 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 25 49 25 49 23 49 23 49 -0.0367 -179.9773 0.0046 179.9998 -179.9939 0.0013 -0.0042 -179.9959 179.9942 0.0026 -59.9986 61.9029 -178.8536 177.5002 -60.5983 58.6452 177.2971 -59.7683 60.9453 -59.9978 62.9369 -176.3495 -57.2997 65.386 -174.0032 179.9998 -57.3146 63.2962 163.5856 40.9631 -76.0554 -37.0309 -159.6534 83.3281 20.0377 -159.993 -139.6207 40.3485 179.982 0.0146 -0.0196 179.9814 -0.0031 -179.9987 179.994 -0.0016 0.0005 -179.9965 -179.9959 0.007 -0.0056 179.3326 179.9906 -0.6713 -179.9852 -0.0479 0.0093 179.9466 -0.0099 179.9913 -179.9463 0.055 119.5582 -119.4418 0.0629 -60.5066 60.4934 179.9981 0.0031 -179.9981 179.9937 -0.0075 0.0048 -179.303 -179.9854 0.7068 -179.968 -0.0015 0.0225 179.989 -179.9982 0.0055 0.0031 -179.9933 0.0022 179.9946 179.9998 -0.0078 -179.9991 0.0259 0.0041 -179.9709 179.9984 -0.0154 0.0079 179.9941 -59.4319 177.4073 62.9239 66.7871 -56.3737 -170.8571 -179.1424 57.6968 -56.7866 -61.4369 62.0239 177.8142 171.3258 -65.2133 50.577 57.745 -178.7942 -63.0039 0.0112 -179.9898 -179.9923 0.0067 -179.9409 -0.0009 0.034 179.974 -47.7116 75.6715 -166.3372 -171.8744 -48.4912 69.5001 72.4159 -164.2009 -46.2097 -46.4247 77.2725 -164.9821 -170.4643 -46.7672 70.9783 73.4603 -162.8426 -45.0971 -0.0043 179.9725 -179.9906 -0.0138 179.9409 -0.0357 0.001 -179.9756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 321 336 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 20687 LenP2D= 62121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.47D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 321 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00209 0.00375 0.00486 0.00620 0.00741 0.00813 0.00822 0.01021 0.01349 0.01498 0.01545 0.01697 0.01875 0.01941 0.01977 0.01980 0.02011 0.02017 0.02022 0.02042 0.02046 0.02054 0.02068 0.02082 0.02099 0.02109 0.02133 0.02138 0.02143 0.02157 0.02161 0.02186 0.02188 0.02317 0.02390 0.02528 0.03557 0.04406 0.04510 0.04638 0.04819 0.05139 0.05452 0.05569 0.05601 0.05613 0.05686 0.05708 0.05733 0.05785 0.07047 0.07172 0.08459 0.09369 0.09441 0.09594 0.09639 0.12220 0.12714 0.12970 0.13037 0.13099 0.15682 0.15826 0.15887 0.15965 0.15972 0.15995 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16018 0.16043 0.16046 0.16161 0.16401 0.18943 0.20075 0.21725 0.21921 0.22276 0.22447 0.22451 0.22956 0.23443 0.23625 0.24035 0.24153 0.24649 0.24681 0.24948 0.24973 0.25002 0.25004 0.25203 0.25480 0.27598 0.28618 0.29709 0.30445 0.31201 0.31334 0.32818 0.33595 0.33862 0.33904 0.34022 0.34034 0.34100 0.34132 0.34161 0.34173 0.34189 0.34205 0.34252 0.34276 0.34334 0.34345 0.34389 0.34456 0.34773 0.35081 0.35157 0.35279 0.35358 0.35401 0.35415 0.35555 0.37072 0.37647 0.37749 0.38301 0.38767 0.40065 0.40468 0.41340 0.41572 0.42995 0.43103 0.43750 0.44040 0.44455 0.44878 0.44944 0.45299 0.45517 0.45822 0.45943 0.46289 0.46672 0.47527 0.49267 0.49537 0.51474 0.52797 0.53645 0.54663 RFO step: Lambda=-7.43419476D-08. 1 2 0.00104394 0.00000069 0.00000038 0.00000003 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 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 2.66950 1.86871 2.65674 2.66321 1.92033 2.80594 2.81024 2.81243 2.78415 2.61879 1.92601 2.56291 2.60296 2.74012 2.75818 2.64544 2.65012 2.71849 2.86709 2.75296 2.69095 2.77375 2.71987 2.71105 2.67353 2.07136 2.66431 2.92462 2.91426 2.09208 2.10169 2.11495 2.08802 2.08152 2.09893 2.09098 2.09047 2.08583 2.63197 2.06464 2.66928 2.07430 2.91255 2.11835 2.09053 2.91179 2.11867 2.08899 2.66387 2.06932 2.07160 2.68568 2.06698 2.08612 2.08807 2.09068 2.08552 2.08814 2.09055 1.93090 1.91539 2.18769 2.18008 1.96314 1.97977 1.97012 2.15935 2.03827 2.06666 2.05728 1.86904 2.08684 2.32730 1.88076 2.25801 2.14437 2.04405 2.12769 2.11143 2.09192 2.04970 2.14156 2.10800 2.12199 2.05313 1.86556 2.32802 2.08960 2.09096 2.07419 2.11793 1.89403 2.26631 2.12285 1.96623 1.91646 1.90719 1.88900 1.92807 1.85344 1.95917 1.94746 1.89254 1.91091 1.88763 1.86255 1.93765 1.88144 1.92599 1.91735 1.92633 1.87344 2.04055 2.09497 2.14763 1.94484 1.94422 1.96193 1.86859 1.87003 1.86927 2.08471 2.10977 2.08869 2.06706 2.10907 2.10706 1.97451 1.94241 1.88108 1.91564 1.89176 1.85341 1.97420 1.94288 1.87636 1.91767 1.89209 1.85562 2.06240 2.12431 2.09647 2.17312 2.00330 2.10670 2.14331 2.02025 2.11963 2.10484 2.11418 2.06416 1.92078 1.95399 1.92846 1.88162 1.89958 1.87773 1.92446 1.95963 1.92429 1.87405 1.90192 1.87764 0.00065 -3.14050 0.00233 -3.12889 3.13719 0.00597 -0.00083 3.14069 -3.13572 0.00580 -1.43288 0.71961 2.76603 2.58770 -1.54299 0.50343 2.69460 -1.42217 0.60340 -1.32102 0.84539 2.87096 -1.26716 0.90208 2.92779 2.75696 -1.35699 0.66872 2.62684 0.52606 -1.51481 -0.72623 -2.82701 1.41531 -0.02151 3.12835 -2.94841 0.20145 3.13794 -0.01219 -0.02274 3.13179 -0.00289 3.12915 -3.14030 -0.00826 0.00237 -3.14062 3.13897 -0.00403 -0.00566 3.12009 3.14142 -0.01601 3.13593 0.00034 0.00610 -3.12948 0.00946 -3.12023 -3.13808 0.01541 2.07337 -2.12425 -0.02615 -1.06198 1.02358 3.12168 -0.02309 3.10705 3.12385 -0.02920 0.02084 -3.10451 -3.12639 0.03144 -3.11269 0.03769 0.03441 -3.09839 3.12839 -0.00611 -0.00166 -3.13616 -0.00100 3.14067 -3.14142 0.00025 -3.14054 0.00202 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0.00000 -0.00001 0.00009 -0.00008 0.00000 0.00001 -0.00001 0.00026 -0.00002 -0.00001 -0.00015 -0.00011 0.00001 0.00001 -0.00010 0.00007 -0.00007 0.00008 0.00002 0.00016 -0.00002 0.00000 0.00016 -0.00032 0.00003 0.00010 -0.00009 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00010 -0.00005 -0.00004 -0.00003 0.00004 -0.00002 0.00024 0.00002 -0.00018 0.00002 -0.00012 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00007 -0.00006 0.00002 0.00001 -0.00003 0.00000 0.00014 -0.00010 0.00005 -0.00001 -0.00008 0.00017 0.00015 0.00005 0.00022 -0.00012 0.00006 -0.00002 -0.00001 0.00015 0.00015 0.00006 -0.00010 -0.00009 0.00038 0.00022 0.00023 0.00017 0.00017 0.00010 0.00007 0.00006 -0.00001 0.00067 0.00088 0.00079 0.00097 0.00119 0.00109 -0.00150 -0.00178 -0.00180 -0.00178 -0.00205 -0.00208 0.00058 0.00052 0.00084 0.00078 -0.00037 -0.00031 -0.00026 -0.00010 -0.00006 -0.00022 -0.00004 -0.00020 0.00005 0.00001 0.00002 -0.00002 -0.00004 -0.00017 -0.00002 -0.00015 -0.00006 0.00000 0.00014 0.00020 0.00015 0.00027 0.00009 0.00021 -0.00038 -0.00040 -0.00040 -0.00032 -0.00034 -0.00034 -0.00038 -0.00050 -0.00037 -0.00048 0.00032 0.00045 0.00031 0.00044 0.00075 0.00068 0.00076 0.00069 -0.00014 0.00000 -0.00002 0.00012 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00081 -0.00063 -0.00067 -0.00084 -0.00067 -0.00070 -0.00084 -0.00067 -0.00070 0.00002 0.00019 0.00013 -0.00001 0.00016 0.00010 0.00012 0.00029 0.00023 0.00043 0.00026 0.00029 0.00012 0.00000 0.00002 -0.00001 0.00002 0.00065 0.00072 0.00068 0.00066 0.00073 0.00070 0.00068 0.00075 0.00071 0.00101 0.00117 0.00108 0.00079 0.00095 0.00087 0.00085 0.00101 0.00093 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 2.66943 1.86871 2.65673 2.66323 1.92033 2.80603 2.81028 2.81245 2.78402 2.61883 1.92603 2.56294 2.60295 2.74013 2.75820 2.64542 2.65012 2.71849 2.86709 2.75300 2.69098 2.77367 2.71986 2.71107 2.67350 2.07137 2.66429 2.92459 2.91429 2.09208 2.10169 2.11495 2.08798 2.08150 2.09898 2.09098 2.09047 2.08582 2.63198 2.06464 2.66931 2.07431 2.91256 2.11836 2.09054 2.91176 2.11871 2.08899 2.66388 2.06932 2.07160 2.68568 2.06698 2.08612 2.08807 2.09068 2.08552 2.08812 2.09054 1.93095 1.91539 2.18769 2.18008 1.96294 1.97996 1.96989 2.15951 2.03827 2.06646 2.05727 1.86904 2.08685 2.32729 1.88076 2.25801 2.14437 2.04405 2.12770 2.11141 2.09191 2.04972 2.14154 2.10800 2.12204 2.05309 1.86556 2.32803 2.08960 2.09095 2.07427 2.11785 1.89402 2.26633 2.12283 1.96649 1.91644 1.90719 1.88885 1.92796 1.85345 1.95917 1.94736 1.89261 1.91083 1.88771 1.86257 1.93781 1.88142 1.92600 1.91751 1.92601 1.87347 2.04065 2.09488 2.14762 1.94485 1.94422 1.96194 1.86857 1.87004 1.86927 2.08471 2.10979 2.08867 2.06708 2.10908 2.10702 1.97461 1.94236 1.88103 1.91561 1.89179 1.85339 1.97444 1.94290 1.87618 1.91769 1.89197 1.85562 2.06241 2.12433 2.09644 2.17312 2.00330 2.10669 2.14332 2.02027 2.11959 2.10485 2.11416 2.06417 1.92078 1.95407 1.92840 1.88164 1.89959 1.87770 1.92446 1.95977 1.92419 1.87410 1.90191 1.87756 0.00083 -3.14035 0.00237 -3.12867 3.13707 0.00603 -0.00084 3.14068 -3.13557 0.00595 -1.43282 0.71951 2.76594 2.58808 -1.54277 0.50366 2.69477 -1.42200 0.60350 -1.32096 0.84545 2.87095 -1.26649 0.90296 2.92858 2.75793 -1.35580 0.66981 2.62534 0.52428 -1.51661 -0.72801 -2.82907 1.41323 -0.02092 3.12887 -2.94757 0.20223 3.13756 -0.01250 -0.02300 3.13168 -0.00295 3.12893 -3.14034 -0.00846 0.00242 -3.14061 3.13899 -0.00404 -0.00571 3.11992 3.14141 -0.01616 3.13587 0.00034 0.00624 -3.12929 0.00961 -3.11996 -3.13799 0.01563 2.07299 -2.12465 -0.02655 -1.06230 1.02324 3.12134 -0.02348 3.10655 3.12348 -0.02968 0.02116 -3.10405 -3.12609 0.03189 -3.11195 0.03837 0.03517 -3.09770 3.12825 -0.00611 -0.00168 -3.13604 -0.00102 3.14064 -3.14140 0.00025 -3.14052 0.00205 -0.00051 -3.14113 -3.14134 0.00028 0.00017 -3.14139 -1.17010 2.94040 0.91719 0.93662 -1.23607 3.02391 2.96296 0.79028 -1.23293 -1.22717 0.85236 2.91478 2.93358 -1.27008 0.79234 0.91133 2.99087 -1.22990 0.03014 -3.12528 -3.11860 0.00917 -3.14079 0.00036 -0.00017 3.14098 -1.00952 1.08286 -3.10778 3.09271 -1.09810 0.99445 1.07558 -3.11523 -1.02267 -0.97678 1.11230 -3.07761 3.12326 -1.07084 1.02244 1.10225 -3.09185 -0.99857 -0.00033 3.14121 3.14124 -0.00041 3.14124 -0.00030 0.00006 -3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.005178 0.001044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.410891e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 11 11 12 13 14 14 14 14 15 15 16 16 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 25 26 27 27 27 28 28 28 25 56 7 13 34 15 21 22 16 17 37 17 24 7 11 12 8 10 18 10 12 17 19 13 20 29 23 15 16 30 31 32 33 35 36 38 39 40 24 45 25 46 27 41 42 28 43 44 26 47 48 26 49 50 51 52 53 54 55 1.4126 0.9889 1.4059 1.4093 1.0162 1.4848 1.4871 1.4883 1.4733 1.3858 1.0192 1.3562 1.3774 1.45 1.4596 1.3999 1.4024 1.4386 1.5172 1.4568 1.424 1.4678 1.4393 1.4346 1.4148 1.0961 1.4099 1.5476 1.5422 1.1071 1.1122 1.1192 1.1049 1.1015 1.1107 1.1065 1.1062 1.1038 1.3928 1.0926 1.4125 1.0977 1.5413 1.121 1.1063 1.5409 1.1212 1.1054 1.4097 1.095 1.0962 1.4212 1.0938 1.1039 1.105 1.1063 1.1036 1.105 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 7 7 13 15 15 21 16 16 17 17 7 7 11 2 2 6 7 7 10 10 10 12 8 8 9 6 6 13 6 6 9 2 2 11 15 15 15 16 16 30 3 3 3 14 14 32 4 4 4 14 14 35 4 4 5 8 8 8 38 38 39 10 10 24 11 11 25 3 3 3 27 27 41 3 3 3 28 28 43 13 13 26 5 5 19 1 1 20 23 23 25 21 21 21 50 50 51 22 22 22 53 53 54 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 56 13 34 34 21 22 22 17 37 37 24 11 12 12 6 8 8 10 18 18 12 17 17 9 19 19 13 20 20 9 29 29 11 23 23 16 30 31 30 31 31 14 32 33 32 33 33 14 35 36 35 36 36 5 9 9 38 39 40 39 40 40 24 45 45 25 46 46 27 41 42 41 42 42 28 43 44 43 44 44 26 47 47 19 48 48 20 26 26 25 49 49 50 51 52 51 52 52 53 54 55 54 55 55 110.6327 109.7438 125.3457 124.9093 112.4794 113.4327 112.8794 123.7219 116.7843 118.4107 117.8734 107.088 119.5669 133.3445 107.7594 129.3746 122.8633 117.1155 121.9078 120.9757 119.858 117.4391 122.7022 120.7797 121.5813 117.6357 106.8889 133.386 119.7251 119.8033 118.8421 121.3482 108.5197 129.8502 121.6301 112.6568 109.8051 109.2741 108.2316 110.4702 106.194 112.2519 111.5811 108.4346 109.4868 108.153 106.7161 111.0191 107.7985 110.3513 109.8563 110.3704 107.3401 116.915 120.033 123.0502 111.4313 111.3958 112.4104 107.0621 107.1451 107.1016 119.4449 120.881 119.6729 118.4337 120.8409 120.7254 113.1312 111.2921 107.7778 109.7583 108.3896 106.1924 113.1131 111.319 107.5073 109.8746 108.4085 106.3193 118.1668 121.7143 120.1189 124.5105 114.7806 120.7047 122.8027 115.7517 121.4456 120.5987 121.1334 118.2678 110.0528 111.9556 110.4925 107.809 108.8381 107.586 110.2635 112.2784 110.254 107.3749 108.9719 107.5808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 56 56 13 13 34 34 7 7 34 34 21 21 21 22 22 22 15 15 15 22 22 22 15 15 15 21 21 21 17 17 17 37 37 37 16 16 37 37 24 24 17 17 11 11 12 12 7 7 12 12 7 7 11 11 2 2 6 6 7 7 18 18 7 7 7 10 10 10 12 12 17 17 10 10 17 17 10 10 12 12 8 8 9 9 6 6 20 20 6 6 13 13 2 2 11 11 16 16 16 30 30 30 31 31 31 15 15 15 30 30 30 31 31 31 10 10 45 45 11 11 46 46 3 3 3 41 41 41 42 42 42 3 3 3 43 43 43 44 44 44 13 13 47 47 1 1 20 1 1 2 2 2 2 2 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 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 7 7 7 7 13 13 13 13 15 15 15 15 15 15 21 21 21 21 21 21 22 22 22 22 22 22 16 16 16 16 16 16 17 17 17 17 17 17 24 24 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 18 18 18 18 18 18 10 10 10 10 12 12 12 12 17 17 17 17 19 19 19 19 13 13 13 13 20 20 20 20 23 23 23 23 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 26 26 26 26 26 26 26 20 26 6 8 6 8 11 23 11 23 14 32 33 14 32 33 27 41 42 27 41 42 28 43 44 28 43 44 14 35 36 14 35 36 5 9 5 9 4 9 19 48 2 8 2 8 13 20 13 20 9 29 9 29 10 18 10 18 9 19 9 19 38 39 40 38 39 40 8 19 8 19 6 29 6 29 4 5 4 5 24 45 24 45 2 23 2 23 25 46 25 46 26 47 26 47 3 32 33 3 32 33 3 32 33 4 35 36 4 35 36 4 35 36 5 48 5 48 1 26 1 26 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 25 49 25 49 23 49 23 0.0375 -179.9373 0.1333 -179.272 179.7475 0.3422 -0.0473 179.9483 -179.6636 0.332 -82.0979 41.2309 158.4819 148.2645 -88.4067 28.8443 154.3891 -81.4845 34.5723 -75.689 48.4373 164.4941 -72.6027 51.6852 167.75 157.9622 -77.7498 38.3149 150.5069 30.1409 -86.792 -41.6099 -161.9759 81.0912 -1.2322 179.2414 -168.9314 11.5421 179.7905 -0.6986 -1.3027 179.4381 -0.1655 179.2872 -179.9261 -0.4734 0.136 -179.9443 179.8497 -0.2306 -0.3244 178.768 179.9902 -0.9173 179.6753 0.0196 0.3496 -179.3061 0.5419 -178.776 -179.799 0.8832 118.7955 -121.7107 -1.4981 -60.847 58.6467 178.8593 -1.3232 178.0208 178.9832 -1.6728 1.194 -177.8752 -179.1292 1.8016 -178.3442 2.1595 1.9716 -177.5247 179.2434 -0.3504 -0.095 -179.6888 -0.0571 179.9469 -179.9899 0.0141 -179.9395 0.1159 -0.028 -179.9726 -179.9858 0.0161 0.0094 -179.9888 -66.9954 168.509 52.5894 53.7123 -70.7833 173.2972 169.8134 45.3178 -70.6018 -70.3129 48.8256 166.9972 168.0823 -72.7793 45.3923 52.2089 171.3474 -70.4811 1.7022 -179.0801 -178.6991 0.5186 -179.9539 0.0195 -0.0093 179.9641 -57.8782 62.0021 -178.1016 177.1613 -62.9584 56.9379 61.5876 -178.5322 -58.6358 -56.0232 63.6634 -176.3959 178.9044 -61.4091 58.5317 63.1055 -177.2079 -57.2672 -0.0183 179.979 179.9798 -0.0228 179.9792 -0.0182 0.004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.27229999999975 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -1.1807 -0.9069 0.2064 1.5030 -157.6538 -161.6227 -164.0536 -24.5965 -9.2053 10.7494 3.4562 -0.5126 -2.9436 -24.5965 -9.2053 10.7494 -97.6509 62.5945 -17.5514 -15.7115 55.3263 46.4854 -18.1335 -1.3786 9.5699 -7.1517 -11261.2603 -5234.1206 -1184.6202 -283.3555 -343.1432 -86.0924 130.6323 -23.5997 2.8696 -3084.0846 -2213.3952 -1086.1525 9.1886 1.7184 4.4620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.27229999999975 AuxInfo=1/0/N:27,28,18,21,22,14,26,23,19,16,24,15,20,12,8,25,10,11,6,9,13,7,17,4,5,2,3,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:56ONNNN2C3C3C3C3C3C3C3C3CCCC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s7;;s8s9;s6;s6s9;s2s11;;s3s14;s4s14;s4s5s9;s8;s10;s11;s3;s3;s13;s5s19;s1s20;s23s25;s21;s22;s12;s14;s14;s15;s15;s2;s16;s16;s4;s18;s18;s18;s21;s21;s22;s22;s19;s20;s23;s24;s26;s27;s27;s27;s28;s28;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2638540 0.0823366 0.0681704 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= 326 326 326 326 326 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 25200 NPrTT= 127932 LenC2= 19932 LenP2D= 59824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.63D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 320 320 320 320 320 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1185.37262447901 -1185.56069087069 -0.188066391685 -1185.83032750568 -0.269636634987 -1185.84045900470 -0.010131499025 -1185.87559408090 -0.035135076200 -1185.87983757024 -0.004243489339 -1185.88008153609 -0.000243965846 -1185.88013176402 -0.000050227926 -1185.88013815893 -0.000006394916 -1185.87996630447 0.000171854464 -1185.87999519493 -0.000028890460 -1185.87999055799 0.000004636940 -1185.87999578176 -0.000005223770 -1185.87999594251 -0.000000160756 -1185.87999594378 -0.000000001263 -1185.87999594413 -0.000000000350 -1185.87999594421 -0.000000000080 -1185.87999594421 0.000000000001 -1185.87999594 18 1.181974990079e+03 -7.842211907485e+03 2.933089853368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 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. -4.64512633e-01 -3.56800852e-01 8.12139715e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.016940010 -0.030708614 -0.004884645 -0.023948967 0.027292804 0.017599633 0.001871193 0.001278278 -0.000499917 -0.029366166 0.012536357 0.016079415 0.011814457 -0.016492563 -0.005682906 0.044180029 -0.017055797 -0.021819234 0.002650803 0.033630024 0.010424228 -0.024681758 -0.005608056 0.006584698 -0.018282874 -0.021575839 -0.004782817 -0.019995829 0.006518468 0.008319668 0.010915539 -0.033977912 -0.015231973 -0.019565619 -0.013518288 0.002354435 -0.019300146 -0.002892660 0.005522546 -0.006428442 -0.004527294 -0.008735064 -0.000897951 0.012077090 -0.012364606 0.024194575 0.005574552 -0.006331687 0.052471044 -0.017856989 -0.027651250 -0.000959224 0.001915895 0.001052283 0.015438622 0.022592350 0.002150338 0.008128893 0.012018588 0.001299960 0.002742486 0.015802301 0.010991757 -0.015538908 0.010721782 0.007821254 0.000919290 0.003202082 0.000804812 -0.002235800 0.016107359 0.009716250 0.016583224 0.018736230 0.000915008 -0.021937665 -0.000010784 0.007472965 0.014641322 -0.001127986 0.008605417 -0.012418308 -0.010404393 0.006831936 0.005947212 -0.003439357 -0.001034913 0.005836241 0.002238722 0.000609796 -0.003194356 -0.003303362 -0.007970614 0.004541773 -0.014470142 -0.005851808 -0.005173342 0.000065433 0.006132209 -0.003125052 0.004316598 0.002608821 -0.002576804 0.002774681 0.004909703 0.009026551 0.006575807 -0.005591668 -0.002735947 -0.006002902 -0.001376978 0.002761598 0.005777855 0.004797494 0.000651844 0.007909349 -0.001271915 -0.006319218 -0.001856691 0.001508058 0.005843905 -0.013274119 -0.005446788 -0.002802791 0.003007581 -0.008342592 0.006596407 -0.013927306 -0.002779385 0.007137364 0.003183698 0.002643318 -0.004087010 0.002816703 0.002039122 0.006437426 -0.004019611 -0.003497567 -0.005942260 0.001638993 0.002595838 0.003833478 0.007124688 0.001044492 -0.002530507 -0.004856723 -0.000830247 -0.004917032 0.003256399 0.000354492 -0.001091877 -0.003320512 0.005498341 0.007223929 0.001564355 0.000262879 0.000361339 0.005797733 -0.001459177 -0.003700367 -0.001654437 -0.005199642 -0.002912558 -0.003693851 0.005658853 0.010856243 -0.008476565 -0.006572626 0.052471044 0.012012306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1185.91952339589 -1185.91953731896 -0.000013923066 -1185.91953724641 0.000000072544 -1185.91953736522 -0.000000118809 -1185.91953737288 -0.000000007662 -1185.91953737493 -0.000000002043 -1185.91953737503 -0.000000000103 -1185.91953737503 -0.000000000005 -1185.91953738 8 1.179916847527e+03 -7.707465360139e+03 2.867076288934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 402653184 MDV= 402421675 LenX= 402421675 LenY= 402308338 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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-13.975774 -13.968545 -9.965660 -9.965579 -9.946405 -9.945852 -9.916470 -9.915920 -9.914990 -9.914559 -9.914200 -9.913744 -9.913208 -9.912427 -9.912188 -9.911773 -9.911639 -9.910494 -9.907483 -9.907265 -9.901627 -9.894046 -9.884562 -9.875796 -9.867098 -0.965295 -0.900045 -0.875326 -0.825299 -0.812677 -0.776659 -0.771898 -0.725960 -0.708057 -0.695539 -0.679640 -0.675972 -0.670091 -0.657117 -0.639315 -0.627475 -0.604905 -0.592910 -0.567077 -0.564549 -0.549447 -0.539249 -0.537019 -0.520234 -0.502641 -0.493177 -0.489324 -0.485120 -0.457055 -0.449715 -0.430080 -0.424454 -0.417161 -0.412979 -0.409788 -0.401162 -0.397729 -0.394494 -0.389114 -0.382834 -0.380593 -0.375899 -0.371706 -0.370366 -0.368619 -0.360457 -0.356959 -0.348551 -0.343304 -0.341251 -0.334392 -0.325816 -0.322766 -0.320857 -0.316294 -0.309830 -0.305484 -0.302331 -0.297236 -0.296336 -0.292456 -0.289472 -0.279021 -0.276001 -0.274021 -0.260679 -0.246850 -0.213048 -0.203386 -0.188481 -0.176559 -0.158107 -0.150626 -0.074145 -0.042287 -0.019434 -0.006432 0.013391 0.030274 0.043458 0.052230 0.065190 0.083057 0.087239 0.092794 0.096262 0.100352 0.108043 0.111292 0.113820 0.117195 0.119136 0.121291 0.127147 0.128020 0.130532 0.138252 0.146480 0.148465 0.149902 0.152110 0.157265 0.158664 0.164362 0.165465 0.167109 0.173713 0.176243 0.180611 0.181328 0.185044 0.190710 0.193589 0.198110 0.199405 0.202921 0.203670 0.210444 0.212130 0.215753 0.220216 0.220941 0.229391 0.233764 0.236864 0.240982 0.242240 0.248722 0.259050 0.259545 0.265378 0.268494 0.275919 0.280872 0.286909 0.289301 0.291887 0.295695 0.298721 0.301720 0.305153 0.313135 0.317349 0.321979 0.324082 0.325515 0.330089 0.331827 0.340820 0.344083 0.348205 0.354237 0.356203 0.359270 0.364853 0.366408 0.368304 0.376512 0.379792 0.386002 0.387356 0.388753 0.390775 0.397003 0.402737 0.408423 0.412132 0.417362 0.418329 0.424647 0.427287 0.429135 0.433371 0.442256 0.447345 0.452569 0.457816 0.466184 0.474617 0.476142 0.480990 0.487691 0.493808 0.499280 0.509973 0.511461 0.518009 0.526609 0.533982 0.540352 0.547020 0.567267 0.572763 0.581919 0.586800 0.596120 0.610824 0.617349 0.626185 0.632196 0.638740 0.654115 0.659192 0.678778 0.686720 0.692709 0.700521 0.706593 0.716039 0.724642 0.740685 0.755396 0.769596 0.783970 0.802546 0.824706 0.834085 0.837651 0.850840 0.860968 0.872960 0.879516 0.895366 0.897442 0.909712 0.911899 0.919758 0.937959 0.945422 0.951804 0.956671 0.963051 0.964664 0.980486 0.990477 0.997474 1.006200 1.012003 1.022797 1.039011 1.055220 1.056787 1.074037 1.074836 1.076655 1.083355 1.090808 1.106475 1.111150 1.115506 1.132029 1.137496 1.144641 1.155293 1.165225 1.167878 1.178798 1.187930 1.204790 1.207308 1.211426 1.232513 1.233645 1.247315 1.281834 1.298355 1.324763 1.329450 1.344327 1.364556 1.377423 1.403612 1.404845 1.415608 1.448478 1.496320 1.507671 1.535523 1.626113 1.732513 22.274071 22.444688 22.500888 22.509790 22.540957 22.546881 22.569851 22.578544 22.596224 22.617124 22.623004 22.634510 22.653790 22.659084 22.671122 22.673349 22.678368 22.698954 22.731525 22.754659 22.780005 22.813564 22.845486 31.522903 31.528201 31.551883 31.607857 41.523845 29.117077 22.045044 22.045498 22.049679 22.045673 15.955101 15.957301 15.953019 15.953673 15.952260 15.954165 15.953927 15.955524 15.955072 15.951540 15.952758 15.958542 15.953973 15.953479 15.959241 15.958599 15.959257 15.955137 15.955814 15.957291 15.953329 15.957131 15.956906 2.577715 1.793619 1.829299 1.708725 1.856466 1.564313 1.643519 1.559161 1.555676 1.574061 1.659416 1.398996 1.761289 1.629685 1.534082 1.536025 1.491882 1.524846 1.625587 1.596870 1.382382 1.656114 1.435706 1.474772 1.624967 1.328376 1.468141 1.366374 1.644421 1.462829 1.311769 1.244739 1.231255 1.280928 1.044642 1.391028 1.266810 0.980000 1.391369 1.032973 1.392091 1.250694 1.005571 1.304590 1.366633 1.492025 1.122102 1.203313 1.393008 1.380380 1.169501 1.441121 1.306113 1.660284 1.217953 1.176414 1.679612 1.249576 1.224716 1.296993 1.583655 1.222910 1.328105 1.290197 1.374371 1.314744 1.196146 1.440556 1.386197 1.881302 1.654672 1.544435 1.691604 1.415753 1.627704 1.572818 1.744522 1.615550 1.433957 1.337218 1.311226 1.828914 1.295137 1.036565 1.143023 1.058842 1.201574 1.223637 1.369030 1.654979 1.401625 1.476858 1.369725 1.320074 1.199885 1.186456 1.257256 1.397428 1.687255 1.176467 1.421622 1.305444 1.247686 1.190401 1.526741 1.541090 1.078645 1.160348 1.199319 1.242863 1.243201 1.185332 1.245724 1.517828 1.260133 1.232717 1.454384 1.195427 1.452274 1.477208 1.330283 1.663692 1.482271 1.113580 1.553339 1.347183 1.403921 1.382267 1.662650 1.750762 1.580290 1.382803 1.885550 1.554032 1.201622 1.541620 1.547846 1.379252 1.420822 1.357620 1.562124 1.600080 1.415543 1.371648 1.442491 1.547947 1.562137 1.805745 1.754335 1.627873 1.715819 1.600948 2.115124 1.539468 1.958431 2.228899 2.089562 2.085116 2.084307 1.708837 2.063313 2.044081 1.942697 1.728213 2.162638 2.299956 2.141806 2.150331 1.949345 2.290256 2.029024 2.116882 2.069596 1.819516 2.133847 2.401181 2.020724 1.845572 2.241844 1.848847 2.074131 2.272010 2.232508 1.871308 1.913877 1.750594 1.962094 2.322730 1.940995 2.344104 2.406154 2.182164 2.169241 2.184009 2.492202 1.809430 2.248141 2.532554 2.743577 2.486255 2.467336 2.394977 2.516205 2.558332 2.577387 2.165214 2.423214 2.561073 2.948664 2.386620 2.403747 2.212888 2.268469 2.427915 2.550419 2.336078 2.973661 2.408167 2.643049 2.683530 2.525607 2.653192 2.773387 2.868383 2.882120 2.752016 2.984332 2.824521 2.677346 2.919936 2.712529 2.873948 2.936893 2.729379 2.879128 2.916123 2.798954 2.907412 2.658575 2.639331 2.824663 2.641638 2.625736 2.600689 2.628080 2.681524 2.787409 2.722658 2.772118 2.872924 2.705293 2.719084 2.727634 2.785551 2.759913 2.689047 2.698607 2.632716 2.774215 2.760556 2.749180 2.925067 2.839181 2.947425 2.920369 3.090915 2.908686 2.938793 2.979179 2.791583 2.882840 2.829147 2.892714 2.950840 2.968997 3.661419 3.859884 3.957095 4.118860 5.062559 57.410907 57.407818 57.403717 57.403450 57.411503 57.409341 57.411005 57.410659 57.411969 57.403346 57.396705 57.394442 57.385243 57.386122 57.392999 57.396432 57.392854 57.402417 57.395848 57.392644 57.392970 57.398267 57.385129 80.070939 80.071019 80.072684 80.071209 105.845233 1.179916847527D+03 PT15400.400S 2017-07-30T15:27:04.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13222 0.85950 0.94577 0.88154 1.14285 1.08553 1.25962 0.32830 0.31477 0.46327 1.15901 0.83117 0.82022 0.71820 1.00729 1.00608 1.15316 0.16986 0.16675 0.40937 1.15941 0.83081 0.83677 0.75272 0.93868 1.15264 0.93149 0.07379 0.31351 0.06141 1.15906 0.83120 0.81564 0.71690 0.96284 1.06199 1.10830 0.10645 0.27682 0.33955 1.15966 0.83038 0.88146 0.72905 1.13421 0.91281 0.91500 0.27449 -0.08379 0.25305 1.17419 0.81368 0.74901 0.41269 0.93212 0.90028 0.83914 -0.06938 -0.12971 0.14748 1.17425 0.81369 0.76032 0.30971 0.82959 0.96463 0.83936 0.09942 0.06640 0.19840 1.17423 0.81381 0.74302 0.38564 0.91206 0.88973 0.83157 -0.15856 0.00933 0.15308 1.17415 0.81367 0.74963 0.39128 0.92209 0.92517 0.84310 -0.03948 -0.19586 0.15749 1.17424 0.81371 0.75517 0.41517 0.92286 0.92439 0.81466 -0.15097 -0.15391 0.12636 1.17421 0.81373 0.74873 0.40706 0.90309 0.92371 0.84063 -0.10289 -0.07945 0.15297 1.17429 0.81386 0.74186 0.60098 0.91158 0.92280 0.80247 0.24928 0.20987 0.25275 1.17423 0.81382 0.76010 0.28615 0.95958 0.83062 0.84767 -0.06049 0.02265 0.16574 1.17425 0.81412 0.72160 0.64763 0.92261 0.86408 0.89313 0.25139 0.07099 0.16925 1.17427 0.81417 0.73166 0.61078 0.93803 0.90650 0.81623 0.15865 0.15510 0.01419 1.17422 0.81428 0.73260 0.59812 0.78723 0.90933 0.97496 0.04191 0.08240 0.20938 1.17433 0.81383 0.76686 0.32021 0.91561 0.85006 0.80705 0.17782 0.03839 0.17201 1.17413 0.81426 0.72259 0.72081 0.91888 0.91174 0.92678 0.23414 0.19770 0.21956 1.17423 0.81400 0.74260 0.53899 0.91743 0.92374 0.83281 0.01905 0.14335 0.25496 1.17424 0.81402 0.73670 0.57442 0.90557 0.91278 0.84439 0.18500 0.19208 0.27484 1.17427 0.81421 0.73487 0.58998 0.80413 0.94390 0.91357 0.05122 0.19479 0.10412 1.17427 0.81420 0.73502 0.58981 0.89048 0.87484 0.89537 0.06161 0.13501 0.13994 1.17428 0.81412 0.74373 0.52791 0.91625 0.90910 0.82631 0.13946 0.05980 0.23992 1.17436 0.81410 0.76424 0.49449 0.92668 0.90369 0.78123 0.19432 0.15415 0.21632 1.17435 0.81397 0.77285 0.27225 0.95645 0.78065 0.83830 -0.07156 0.02482 0.13816 1.17430 0.81411 0.74806 0.54460 0.91849 0.91453 0.81600 0.14270 0.07892 0.20880 1.17420 0.81431 0.72572 0.68063 0.92013 0.92487 0.88498 0.23426 0.23770 0.14941 1.17420 0.81429 0.72532 0.68748 0.87445 0.93476 0.92089 0.12875 0.25364 0.23629 0.52180 0.25803 0.51961 0.25412 0.51875 0.28422 0.52149 0.29402 0.52193 0.26188 0.49806 0.20214 0.51295 0.23754 0.52067 0.26380 0.50443 0.21254 0.51151 0.24260 0.51155 0.24290 0.52064 0.27070 0.52084 0.29591 0.52404 0.25491 0.52104 0.30338 0.52271 0.24820 0.52077 0.23533 0.51947 0.25686 0.51931 0.24132 0.52397 0.23937 0.51449 0.23298 0.51109 0.24915 0.51805 0.25977 0.51496 0.27020 0.51040 0.24014 0.51865 0.26862 0.51502 0.26740 0.49420 0.15300 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 O N N N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.413368 -0.441107 -0.051228 -0.378739 -0.006314 0.230478 -0.055778 0.246088 0.258765 0.358317 0.218211 -0.679741 0.199934 -0.529042 -0.319573 -0.324428 -0.036176 -0.840571 -0.361157 -0.614041 -0.325065 -0.310543 -0.350895 -0.423587 0.299769 -0.360510 -0.746198 -0.750063 0.220171 0.226271 0.197022 0.184492 0.216184 0.299800 0.249512 0.215538 0.283030 0.245890 0.245553 0.208660 0.183250 0.221049 0.175577 0.229096 0.243896 0.223678 0.239372 0.236657 0.252529 0.239760 0.222173 0.214840 0.249459 0.212727 0.217579 0.352794 0.00000 -9.96566 -9.96558 -9.94640 -9.94585 -9.91647 -9.91592 -9.91499 -9.91456 -9.91420 -9.91374 -9.91321 -9.91243 -9.91219 -9.91177 -9.91164 -9.91049 -9.90748 -9.90726 -9.90163 -9.89405 -9.88456 -9.87580 -9.86710 -0.96530 -0.90004 -0.87533 -0.82530 -0.81268 -0.77666 -0.77190 -0.72596 -0.70806 -0.69554 -0.67964 -0.67597 -0.67009 -0.65712 -0.63931 -0.62748 -0.60490 -0.59291 -0.56708 -0.56455 -0.54945 -0.53925 -0.53702 -0.52023 -0.50264 -0.49318 -0.48932 -0.48512 -0.45706 -0.44972 -0.43008 -0.42445 -0.41716 -0.41298 -0.40979 -0.40116 -0.39773 -0.39449 -0.38911 -0.38283 -0.38059 -0.37590 -0.37171 -0.37037 -0.36862 -0.36046 -0.35696 -0.34855 -0.34330 -0.34125 -0.33439 -0.32582 -0.32277 -0.32086 -0.31629 -0.30983 -0.30548 -0.30233 -0.29724 -0.29634 -0.29246 -0.28947 -0.27902 -0.27600 -0.27402 -0.26068 -0.24685 -0.21305 -0.20339 -0.18848 -0.17656 -0.15811 -0.15063 -0.07415 -0.04229 -0.01943 -0.00643 0.01339 0.03027 0.04346 0.05223 0.06519 0.08306 0.08724 0.09279 0.09626 0.10035 0.10804 0.11129 0.11382 0.11719 0.11914 0.12129 0.12715 0.12802 0.13053 0.13825 0.14648 0.14847 0.14990 0.15211 0.15726 0.15866 0.16436 0.16547 0.16711 0.17371 0.17624 0.18061 0.18133 0.18504 0.19071 0.19359 0.19811 0.19940 0.20292 0.20367 0.21044 0.21213 0.21575 0.22022 0.22094 0.22939 0.23376 0.23686 0.24098 0.24224 0.24872 0.25905 0.25955 0.26538 0.26849 0.27592 0.28087 0.28691 0.28930 0.29189 0.29569 0.29872 0.30172 0.30515 0.31314 0.31735 0.32198 0.32408 0.32551 0.33009 0.33183 0.34082 0.34408 0.34821 0.35424 0.35620 0.35927 0.36485 0.36641 0.36830 0.37651 0.37979 0.38600 0.38736 0.38875 0.39078 0.39700 0.40274 0.40842 0.41213 0.41736 0.41833 0.42465 0.42729 0.42914 0.43337 0.44226 0.44735 0.45257 0.45782 0.46618 0.47462 0.47614 0.48099 0.48769 0.49381 0.49928 0.50997 0.51146 0.51801 0.52661 0.53398 0.54035 0.54702 0.56727 0.57276 0.58192 0.58680 0.59612 0.61082 0.61735 0.62618 0.63220 0.63874 0.65411 0.65919 0.67878 0.68672 0.69271 0.70052 0.70659 0.71604 0.72464 0.74068 0.75540 0.76960 0.78397 0.80255 0.82471 0.83409 0.83765 0.85084 0.86097 0.87296 0.87952 0.89537 0.89744 0.90971 0.91190 0.91976 0.93796 0.94542 0.95180 0.95667 0.96305 0.96466 0.98049 0.99048 0.99747 1.00620 1.01200 1.02280 1.03901 1.05522 1.05679 1.07404 1.07484 1.07665 1.08336 1.09081 1.10648 1.11115 1.11551 1.13203 1.13750 1.14464 1.15529 1.16522 1.16788 1.17880 1.18793 1.20479 1.20731 1.21143 1.23251 1.23364 1.24732 1.28183 1.29835 1.32476 1.32945 1.34433 1.36456 1.37742 1.40361 1.40485 1.41561 1.44848 1.49632 1.50767 1.53552 1.62611 1.73251 22.27407 22.44469 22.50089 22.50979 22.54096 22.54688 22.56985 22.57854 22.59622 22.61712 22.62300 22.63451 22.65379 22.65908 22.67112 22.67335 22.67837 22.69895 22.73153 22.75466 22.78001 22.81356 22.84549 31.52290 31.52820 31.55188 31.60786 41.52384 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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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 O N N N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.438251 -0.475301 -0.108869 -0.388987 -0.073350 0.206854 -0.020548 0.231362 0.250298 0.355521 0.217078 -0.651406 0.208675 -0.421625 -0.342358 -0.336549 0.002567 -0.832444 -0.364320 -0.561553 -0.314501 -0.316006 -0.348806 -0.386457 0.270933 -0.348715 -0.675735 -0.666274 0.200844 0.204886 0.179388 0.189305 0.208788 0.300303 0.271310 0.212673 0.288937 0.244794 0.244947 0.205253 0.184253 0.200520 0.179596 0.199232 0.235539 0.223939 0.235106 0.227093 0.250203 0.227829 0.209474 0.203735 0.238184 0.212842 0.199403 0.350390 0.00000 -3.82881799e-01 -3.99494473e-01 4.51936801e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9732 -1.0154 0.1149 1.4112 -161.1876 -160.0670 -162.7123 -23.4176 -11.7047 12.0828 0.1347 1.2553 -1.3900 -23.4176 -11.7047 12.0828 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AuxInfo=1/0/N:27,28,18,21,22,14,26,23,19,16,24,15,20,12,8,25,10,11,6,9,13,7,17,4,5,2,3,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:56ONNNN2C3C3C3C3C3C3C3C3CCCC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s7;;s8s9;s6;s6s9;s2s11;;s3s14;s4s14;s4s5s9;s8;s10;s11;s3;s3;s13;s5s19;s1s20;s23s25;s21;s22;s12;s14;s14;s15;s15;s2;s16;s16;s4;s18;s18;s18;s21;s21;s22;s22;s19;s20;s23;s24;s26;s27;s27;s27;s28;s28;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000149479 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H28N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.27229999999975 0 1 AuxInfo=1/0/N:27,28,18,21,22,14,26,23,19,16,24,15,20,12,8,25,10,11,6,9,13,7,17,4,5,2,3,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:56ONNNN2C3C3C3C3C3C3C3C3CCCC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s7;;s8s9;s6;s6s9;s2s11;;s3s14;s4s14;s4s5s9;s8;s10;s11;s3;s3;s13;s5s19;s1s20;s23s25;s21;s22;s12;s14;s14;s15;s15;s2;s16;s16;s4;s18;s18;s18;s21;s21;s22;s22;s19;s20;s23;s24;s26;s27;s27;s27;s28;s28;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21857.inp" -scrdir="/scratch/" chk=000149479-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149479 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000178 0.000045 0.124875 0.023044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.295071e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2474.5526852457 336 784 336 101 101 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 56 56 56 1.00e+00 60 F C23H28N4O 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 0 348.27229999999975 AuxInfo=1/0/N:27,28,18,21,22,14,26,23,19,16,24,15,20,12,8,25,10,11,6,9,13,7,17,4,5,2,3,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:56ONNNN2C3C3C3C3C3C3C3C3CCCC3CC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s7;;s8s9;s6;s6s9;s2s11;;s3s14;s4s14;s4s5s9;s8;s10;s11;s3;s3;s13;s5s19;s1s20;s23s25;s21;s22;s12;s14;s14;s15;s15;s2;s16;s16;s4;s18;s18;s18;s21;s21;s22;s22;s19;s20;s23;s24;s26;s27;s27;s27;s28;s28;s28;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2638540 0.0823366 0.0681704 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= 25200 NPrTT= 127932 LenC2= 19932 LenP2D= 59824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.63D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 320 320 320 320 320 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1185.44306729064 -1185.61805364341 -0.174986352771 -1185.84987629722 -0.231822653812 -1185.86524637317 -0.015370075946 -1185.91518235344 -0.049935980269 -1185.91875398089 -0.003571627450 -1185.91901292451 -0.000258943621 -1185.91908537420 -0.000072449692 -1185.91909499496 -0.000009620764 -1185.91945019716 -0.000355202196 -1185.91946877141 -0.000018574245 -1185.91946395230 0.000004819104 -1185.91946939359 -0.000005441289 -1185.91946956073 -0.000000167139 -1185.91946956266 -0.000000001926 -1185.91946956273 -0.000000000076 -1185.91946956286 -0.000000000124 -1185.91946956287 -0.000000000013 -1185.91946956 18 1.179917267973e+03 -7.707466358951e+03 2.867076936170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 402653184 MDV= 402421115 LenX= 402421115 LenY= 402307778 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 402652284 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= 650000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 1.27D+03 2.26D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 2.99D+02 2.53D+00. 168 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 1.29D+00 7.19D-02. 168 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 5.88D-04 2.11D-03. 100 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 8.78D-08 2.00D-05. 16 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 1.15D-11 5.17D-07. 2 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 5.40D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 790 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.834 47.937 341.974 -46.444 18.909 175.861 814.229 100.710 697.900 -127.333 57.343 298.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13095.600S 2017-07-30T16:22:11.000+02:00 -18.78906 -14.04095 -14.00970 -13.97578 -13.96853 -9.96565 -9.96557 -9.94639 -9.94584 -9.91647 -9.91592 -9.91499 -9.91454 -9.91419 -9.91374 -9.91321 -9.91241 -9.91218 -9.91178 -9.91164 -9.91049 -9.90748 -9.90726 -9.90162 -9.89403 -9.88456 -9.87580 -9.86710 -0.96529 -0.90004 -0.87532 -0.82530 -0.81267 -0.77666 -0.77190 -0.72596 -0.70805 -0.69553 -0.67964 -0.67597 -0.67009 -0.65711 -0.63931 -0.62747 -0.60490 -0.59291 -0.56707 -0.56454 -0.54945 -0.53924 -0.53702 -0.52023 -0.50264 -0.49318 -0.48932 -0.48512 -0.45705 -0.44971 -0.43008 -0.42445 -0.41716 -0.41298 -0.40978 -0.40116 -0.39772 -0.39449 -0.38911 -0.38283 -0.38059 -0.37590 -0.37170 -0.37036 -0.36862 -0.36045 -0.35695 -0.34855 -0.34330 -0.34125 -0.33439 -0.32581 -0.32276 -0.32085 -0.31629 -0.30983 -0.30548 -0.30233 -0.29724 -0.29633 -0.29245 -0.28947 -0.27902 -0.27600 -0.27402 -0.26068 -0.24685 -0.21305 -0.20339 -0.18847 -0.17656 -0.15811 -0.15063 -0.07414 -0.04228 -0.01943 -0.00643 0.01340 0.03028 0.04346 0.05224 0.06520 0.08307 0.08725 0.09280 0.09626 0.10036 0.10806 0.11130 0.11383 0.11720 0.11914 0.12131 0.12715 0.12802 0.13054 0.13827 0.14649 0.14847 0.14991 0.15211 0.15727 0.15867 0.16437 0.16548 0.16713 0.17376 0.17625 0.18061 0.18134 0.18507 0.19071 0.19359 0.19811 0.19941 0.20292 0.20367 0.21044 0.21214 0.21577 0.22022 0.22096 0.22940 0.23377 0.23688 0.24103 0.24227 0.24873 0.25910 0.25956 0.26541 0.26857 0.27595 0.28088 0.28690 0.28932 0.29192 0.29571 0.29873 0.30173 0.30519 0.31314 0.31736 0.32201 0.32410 0.32553 0.33012 0.33186 0.34084 0.34410 0.34822 0.35424 0.35623 0.35930 0.36487 0.36642 0.36833 0.37652 0.37980 0.38603 0.38736 0.38875 0.39082 0.39702 0.40275 0.40844 0.41217 0.41739 0.41835 0.42468 0.42732 0.42915 0.43339 0.44228 0.44737 0.45261 0.45783 0.46620 0.47463 0.47615 0.48100 0.48771 0.49381 0.49928 0.50998 0.51147 0.51802 0.52662 0.53398 0.54035 0.54706 0.56729 0.57278 0.58192 0.58681 0.59612 0.61083 0.61735 0.62620 0.63217 0.63875 0.65410 0.65917 0.67877 0.68673 0.69271 0.70052 0.70660 0.71605 0.72465 0.74071 0.75541 0.76960 0.78398 0.80255 0.82470 0.83410 0.83769 0.85086 0.86098 0.87298 0.87953 0.89539 0.89745 0.90971 0.91190 0.91976 0.93796 0.94542 0.95181 0.95668 0.96306 0.96468 0.98048 0.99047 0.99748 1.00621 1.01201 1.02282 1.03901 1.05522 1.05679 1.07405 1.07486 1.07666 1.08336 1.09084 1.10647 1.11113 1.11557 1.13202 1.13750 1.14464 1.15527 1.16522 1.16788 1.17882 1.18795 1.20477 1.20730 1.21145 1.23257 1.23364 1.24732 1.28190 1.29835 1.32476 1.32944 1.34435 1.36455 1.37742 1.40362 1.40488 1.41560 1.44851 1.49634 1.50772 1.53553 1.62619 1.73252 22.27408 22.44469 22.50089 22.50980 22.54097 22.54689 22.56985 22.57855 22.59623 22.61713 22.62301 22.63451 22.65379 22.65908 22.67113 22.67335 22.67837 22.69896 22.73153 22.75466 22.78001 22.81357 22.84549 31.52291 31.52821 31.55188 31.60787 41.52384 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 O N N N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.438245 -0.475490 -0.108993 -0.388857 -0.073369 0.206792 -0.020242 0.231281 0.250232 0.355337 0.217005 -0.651423 0.208795 -0.421377 -0.342378 -0.336680 0.002585 -0.832329 -0.364226 -0.561473 -0.314390 -0.315919 -0.348810 -0.386424 0.270919 -0.348748 -0.675729 -0.666224 0.200884 0.204849 0.179334 0.189290 0.208749 0.300315 0.271321 0.212659 0.288886 0.244757 0.244945 0.205225 0.184226 0.200503 0.179588 0.199203 0.235503 0.223913 0.235101 0.227133 0.250200 0.227819 0.209467 0.203728 0.238168 0.212829 0.199394 0.350389 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N C C C C C C C C C C C C C C C C C C C C C C C -0.087855 -0.175175 -0.108993 -0.099971 -0.073369 0.206792 -0.020242 0.231281 0.250232 0.355337 0.217005 -0.450539 0.208795 -0.037194 0.055660 0.147300 0.002585 -0.137401 -0.128723 -0.337561 0.070339 0.062872 -0.113710 -0.159290 0.270919 -0.098548 -0.034714 -0.015833 0.00000 -3.58301019e-01 -3.58233279e-01 2.27121501e-01 4.43833948e+02 4.79374795e+01 3.41974450e+02 -4.64439737e+01 1.89092895e+01 1.75860956e+02 -2.9151 -1.4854 0.0004 0.0006 0.0009 0.9959 11.6000 13.6715 21.4729 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2618 13.5101 21.3258 43.4262 48.4647 59.7346 73.1065 76.0579 85.0302 93.0680 114.0932 134.5686 155.3582 171.9115 183.0718 187.6047 204.8818 219.6739 224.1853 270.0060 277.6945 284.3911 290.1048 306.4215 311.1732 318.1128 328.7728 351.5339 359.0466 380.7093 389.5950 420.6293 429.9113 434.6327 447.3911 453.3039 463.4653 471.8273 501.0802 508.7772 526.2106 547.6996 571.2226 598.4833 605.0508 613.4310 645.2058 687.0536 701.1214 728.3726 741.0559 764.7302 765.7435 780.2089 786.3441 795.9074 808.7655 816.4556 817.5808 824.3634 840.9965 859.1189 861.8746 869.6580 874.7272 903.3143 930.9148 932.0277 945.8767 960.8822 967.4705 1000.0596 1033.2661 1038.3600 1055.2760 1073.2331 1074.2938 1075.6587 1084.9634 1093.4733 1097.3899 1109.9789 1114.8715 1120.5208 1146.8749 1166.9021 1188.8518 1202.4314 1211.1189 1220.9402 1235.0078 1249.7359 1255.4177 1270.0111 1276.8483 1283.2525 1290.2153 1294.6238 1311.7450 1317.4221 1333.8609 1341.1549 1346.5028 1359.7226 1364.9748 1373.0139 1376.5958 1386.5620 1392.3368 1401.6474 1408.6413 1429.3367 1433.1097 1440.7333 1455.3934 1459.3482 1462.8199 1467.2317 1470.0069 1473.4281 1475.4409 1477.0516 1479.7983 1481.7510 1485.2932 1486.7749 1490.7393 1493.4141 1525.7963 1565.6127 1594.8810 1608.4541 1633.1055 1646.3288 2840.0580 2846.6007 2864.9142 2950.5456 2963.1173 2973.7588 2982.3486 2984.1201 3019.3643 3026.5226 3031.2161 3046.6213 3049.1031 3073.5723 3074.7126 3075.1650 3087.3814 3090.6871 3094.9864 3116.9841 3123.1397 3125.0383 3141.3022 3171.3895 3175.0579 3570.9367 3587.0007 3621.5336 4.1825 4.2109 3.6305 4.4888 3.2843 3.7078 2.7790 2.1904 2.6952 3.0851 1.2338 3.1421 3.7626 3.3642 5.4639 1.7588 1.6254 1.9590 2.3632 3.7197 3.6118 2.1548 1.8544 3.7435 4.0783 1.1780 2.7161 3.5506 5.3916 2.1078 6.5586 2.1416 2.2046 2.8372 1.6564 1.5278 2.5770 7.0276 2.9581 2.9005 3.8213 3.4512 5.4720 5.6542 3.6613 5.1500 5.7250 5.8855 2.5616 4.8311 5.2311 5.7314 4.7806 2.0074 1.1897 1.1451 1.5025 1.7303 1.6692 5.0370 1.6356 5.0484 3.6812 2.7656 2.2319 2.0880 2.0912 1.3476 1.3771 2.1464 2.8926 1.9483 1.5112 2.3372 2.9736 1.9239 2.1966 1.9155 2.0642 2.4437 2.0986 1.9062 1.7176 1.9918 1.4494 1.8674 1.4602 2.0182 1.7204 1.9056 1.6968 1.4482 2.0849 2.9055 1.1608 1.3236 1.2475 2.1984 1.7259 3.9521 1.7331 1.7774 1.4629 1.3536 1.3478 1.4143 2.8538 1.2300 1.2286 1.2857 4.9566 2.3970 3.2832 3.5793 1.1488 1.0641 1.0537 1.0477 1.1153 3.0147 2.5537 1.0807 1.0685 2.0295 1.1970 1.3673 1.0803 1.1240 3.5267 6.1196 6.6178 6.7819 7.1355 7.6126 1.0723 1.0717 1.0712 1.0678 1.0703 1.0375 1.0358 1.0363 1.0869 1.0906 1.0868 1.0902 1.0978 1.0987 1.0973 1.0980 1.0907 1.1003 1.1000 1.0916 1.0903 1.0888 1.0897 1.0948 1.0954 1.0757 1.0660 1.0797 0.0003 0.0005 0.0010 0.0050 0.0045 0.0078 0.0088 0.0075 0.0115 0.0157 0.0095 0.0335 0.0535 0.0586 0.1079 0.0365 0.0402 0.0557 0.0700 0.1598 0.1641 0.1027 0.0920 0.2071 0.2327 0.0702 0.1730 0.2585 0.4095 0.1800 0.5865 0.2232 0.2401 0.3158 0.1953 0.1850 0.3261 0.9218 0.4376 0.4424 0.6234 0.6100 1.0520 1.1932 0.7897 1.1418 1.4042 1.6369 0.7419 1.5101 1.6926 1.9748 1.6516 0.7199 0.4334 0.4274 0.5790 0.6796 0.6574 2.0168 0.6816 2.1954 1.6111 1.2324 1.0062 1.0038 1.0677 0.6897 0.7259 1.1676 1.5952 1.1480 0.9506 1.4847 1.9511 1.3056 1.4936 1.3058 1.4316 1.7215 1.4890 1.3837 1.2579 1.4734 1.1232 1.4981 1.2160 1.7193 1.4868 1.6736 1.5249 1.3327 1.9360 2.7611 1.1150 1.2842 1.2236 2.1709 1.7497 4.0413 1.8168 1.8836 1.5627 1.4745 1.4796 1.5708 3.1863 1.3932 1.4033 1.4882 5.7948 2.8852 3.9729 4.3774 1.4337 1.3352 1.3285 1.3289 1.4199 3.8561 3.2753 1.3892 1.3786 2.6254 1.5559 1.7807 1.4145 1.4769 4.8374 8.8378 9.9179 10.3376 11.2126 12.1566 5.0957 5.1166 5.1801 5.4769 5.5365 5.4058 5.4280 5.4373 5.8382 5.8859 5.8836 5.9619 6.0136 6.1152 6.1120 6.1176 6.1254 6.1926 6.2079 6.2485 6.2656 6.2649 6.3356 6.4874 6.5062 8.0821 8.0813 8.3432 0.1022 0.0170 0.4204 0.9473 0.3191 0.0146 0.0206 0.0800 0.8361 0.2058 3.7582 1.2548 0.6547 1.4114 0.1696 2.1279 1.4975 1.3551 3.6826 4.6261 1.9412 2.2490 3.2726 7.4192 1.4196 126.3492 0.4210 6.4550 6.0854 20.4147 0.7794 39.7888 0.1021 16.0824 33.8299 160.1206 3.2356 5.4091 10.3633 4.2724 6.5755 3.1439 2.9539 3.4127 9.5982 2.4169 10.9904 6.0284 10.5053 0.3252 6.3601 27.9901 10.0697 0.3065 5.2981 4.7419 38.0331 44.8253 14.7115 2.7291 47.6811 3.0075 7.2163 2.4959 9.0352 1.8630 0.4318 0.0862 0.3273 10.2889 3.6230 12.3681 2.4513 11.7185 6.8838 3.5884 23.8262 10.4449 1.7299 28.4111 34.9022 1.7255 125.6141 104.9603 104.7654 22.4968 38.9990 46.4830 11.5723 46.3739 1.9346 59.1878 19.3016 68.0923 0.8719 14.0682 14.4195 26.5718 1.9422 30.1184 56.6287 19.0139 30.9237 8.3643 8.9666 7.3353 65.0466 23.1588 12.5295 5.1155 30.2728 36.7934 5.5289 50.2646 31.7916 3.7723 6.2916 12.4164 1.6297 115.6991 115.2625 18.3710 13.0807 11.1615 59.7725 56.3168 25.8958 26.3808 465.2448 44.7659 83.4397 13.4327 9.6991 90.7413 33.6136 103.9522 205.9066 44.6829 101.0853 44.1764 39.1037 22.7081 17.2589 17.9082 16.6874 72.9892 16.4160 56.6106 24.6688 77.4544 2.5232 43.6668 24.0820 10.3521 15.3613 25.1772 10.9423 31.1641 8.3086 17.9902 37.1953 47.5052 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.09 -0.04 0.09 -0.04 0.00 -0.05 0.02 -0.08 -0.01 0.01 0.08 0.03 -0.03 0.09 0.02 0.00 0.02 0.00 -0.04 0.02 -0.04 -0.06 0.03 -0.05 -0.02 0.06 0.00 -0.05 0.05 -0.03 0.02 0.00 0.01 0.00 0.04 0.02 -0.01 -0.02 -0.02 0.00 0.09 -0.04 -0.01 0.00 -0.05 0.01 0.11 0.04 -0.02 0.08 0.02 -0.09 0.03 -0.09 -0.07 0.07 -0.03 0.05 -0.01 0.05 -0.01 -0.16 -0.01 0.02 -0.11 0.00 0.00 -0.04 -0.02 -0.06 0.09 -0.01 0.06 -0.03 0.05 0.04 -0.05 0.02 0.06 -0.24 0.08 0.09 -0.04 0.00 0.03 0.04 0.05 0.00 0.11 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