Gaussian 09 GINC-KIMIK2031 CBGUSER 000059450 EM64L-G09RevD.01 27-May-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 338.2542999999998 1 1 AuxInfo=1/0/N:19,20,27,26,12,13,18,17,16,14,22,24,8,6,21,11,15,10,9,25,23,7,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57OONNNCC3CC3C3CCCC3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3s5;s4s6;s3;s5s9;s7;s4;s4;s9;s11;s10;s14;s16s17;s12;s13;s15;s15;s1s21;s22;s2s23s24;s1;s2;s6;s6;s8;s8;s11;s11;s5;s12;s12;s13;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14614.inp" -scrdir="/scratch/" chk=000059450.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 000059450 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 23 26 25 27 6 7 9 8 12 13 7 10 34 8 28 29 11 30 31 10 14 16 15 32 33 19 35 36 20 37 38 17 39 21 22 18 40 18 41 42 43 44 45 46 47 48 23 49 24 50 25 25 51 52 53 54 55 56 57 1.3622 1.4263 1.3622 1.4264 1.4516 1.3371 1.3798 1.4567 1.4645 1.4645 1.337 1.3798 1.0162 1.5239 1.0916 1.0971 1.4844 1.095 1.0971 1.397 1.3899 1.3899 1.5068 1.0917 1.0955 1.5192 1.0972 1.0924 1.5193 1.0975 1.0948 1.4021 1.0824 1.3871 1.3873 1.4022 1.0823 1.4112 1.0878 1.0878 1.0944 1.0955 1.0961 1.096 1.0955 1.0944 1.395 1.0842 1.3949 1.0864 1.3948 1.3949 1.0846 1.095 1.0955 1.0955 1.0953 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 25 6 6 7 8 8 12 7 7 10 3 3 3 8 8 28 3 3 5 4 4 4 6 6 30 3 3 10 5 5 9 7 7 7 15 15 32 4 4 4 19 19 35 4 4 4 20 20 37 9 9 17 11 11 21 10 10 18 14 14 18 16 16 17 12 12 12 43 43 44 13 13 13 46 46 47 15 15 23 15 15 24 1 1 21 22 22 25 2 2 23 1 1 1 52 52 53 2 2 2 55 55 56 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 26 26 26 27 27 27 27 27 27 26 27 7 9 9 12 13 13 10 34 34 8 28 29 28 29 29 5 11 11 6 30 31 30 31 31 10 14 14 9 16 16 15 32 33 32 33 33 19 35 36 35 36 36 20 37 38 37 38 38 17 39 39 21 22 22 18 40 40 18 41 41 17 42 42 43 44 45 44 45 45 46 47 48 47 48 48 23 49 49 24 50 50 21 25 25 25 51 51 23 24 24 52 53 54 53 54 54 55 56 57 56 57 57 117.033 117.0295 124.7693 125.3848 109.8459 110.6676 110.6688 110.2288 109.8449 125.3822 124.7722 111.0574 105.9851 108.7597 114.622 110.435 105.6606 108.0373 126.7006 125.2621 110.397 111.4095 111.5548 106.3338 109.9901 106.9726 106.1272 131.3521 122.5207 106.1447 131.3387 122.5166 113.828 109.311 105.4442 109.504 111.2159 107.2782 111.1824 112.1178 111.5518 110.0454 103.751 107.8262 111.1807 111.9022 110.6247 109.5727 105.6747 107.6396 115.6253 122.3604 122.014 119.459 119.4378 121.1032 115.6219 121.7846 122.5935 121.8569 119.1436 118.9995 121.8585 119.1366 119.0049 112.4816 111.802 109.5981 108.9951 106.4192 107.2748 109.4778 111.8409 112.5085 107.2329 106.4149 109.0898 119.4556 117.1597 123.3846 119.4399 121.0481 119.5119 119.4564 120.5462 119.9974 120.0099 115.931 124.0591 120.5605 119.4456 119.9939 107.1012 111.6414 111.6422 106.836 106.8396 112.3941 111.6264 107.1113 111.6188 106.8624 112.3863 106.8543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 23 23 23 27 27 25 25 25 7 7 7 9 9 9 6 6 9 9 6 6 7 7 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 10 10 34 34 7 7 34 34 3 3 3 28 28 28 29 29 29 3 3 3 5 5 5 3 3 14 14 3 3 10 10 5 5 9 9 7 7 32 32 33 33 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 9 9 39 39 11 11 22 22 11 11 21 21 10 10 40 40 14 14 41 41 15 15 49 49 15 15 50 50 1 1 21 21 22 22 51 51 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 26 26 26 25 25 27 27 27 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 21 25 52 53 54 23 24 55 56 57 8 28 29 8 28 29 5 11 5 11 10 14 10 14 6 30 31 6 30 31 19 35 36 19 35 36 20 37 38 20 37 38 3 11 3 11 9 16 9 16 4 30 31 4 30 31 4 30 31 15 32 33 15 32 33 5 16 5 16 17 39 17 39 18 40 18 40 21 22 21 22 21 22 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 18 41 18 41 23 49 23 49 24 50 24 50 17 42 17 42 16 42 16 42 1 25 1 25 25 51 25 51 2 24 2 24 2 23 2 23 -0.0012 179.9988 -179.9919 -63.3713 63.3827 179.993 0.0091 -63.3525 179.9971 63.3606 90.0562 -35.0219 -148.2158 -89.9963 144.9256 31.7316 179.9298 0.009 -0.0247 -179.9455 -179.9388 0.0514 0.0153 -179.9944 57.5003 175.4099 -65.1174 179.9991 -62.0913 57.3813 -177.2449 59.0927 -61.9585 60.0001 -63.6623 175.2865 57.2438 -65.6449 174.3363 179.9981 57.1094 -62.9094 0.0244 179.9467 -179.6834 0.2389 -0.0147 179.9916 179.6953 -0.2984 179.2208 58.2368 -57.2499 -60.709 178.3069 62.8202 58.4764 -62.5076 -177.9944 -135.0884 -12.3029 102.7413 45.0037 167.7893 -77.1665 -0.0004 179.994 -179.9917 0.0027 -179.9857 0.2138 0.0032 -179.7973 179.9961 -0.0226 0.0032 179.9845 90.009 -89.9991 -32.6707 147.3213 -151.0624 28.9295 -74.8959 48.1243 166.9354 49.94 172.9602 -68.2287 165.0765 -71.9033 46.9078 166.7971 48.0922 -75.1022 -68.9843 172.3108 49.1164 46.725 -71.9798 164.8258 -0.0153 -179.9441 179.786 -0.1428 179.9866 -0.0866 -0.0052 179.9216 179.9979 0.0977 -0.0103 -179.9105 -0.0153 179.9809 -179.9965 -0.0002 0.0224 -179.9739 179.9512 -0.045 -179.9864 0.0135 0.0915 -179.9085 0.0174 -179.9651 179.9191 -0.0634 0.0097 179.9936 -179.9903 -0.0064 179.9749 -0.0091 -0.0441 179.9719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 342 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= 20618 LenP2D= 61756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.98D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00249 0.00318 0.00437 0.00607 0.00776 0.00859 0.00930 0.00998 0.01303 0.01339 0.01603 0.01717 0.01775 0.01856 0.01988 0.02000 0.02022 0.02028 0.02098 0.02128 0.02139 0.02150 0.02156 0.02162 0.02164 0.02172 0.02186 0.02191 0.02198 0.02219 0.02235 0.02243 0.02266 0.02446 0.03105 0.04338 0.04401 0.04432 0.05026 0.05327 0.05498 0.05545 0.05572 0.05648 0.05700 0.05750 0.05798 0.05871 0.06563 0.08960 0.09492 0.09564 0.09759 0.09988 0.10062 0.10070 0.10756 0.10771 0.12658 0.12865 0.13011 0.13247 0.13325 0.15117 0.15682 0.15964 0.15988 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16014 0.16033 0.16056 0.16088 0.16235 0.16361 0.19768 0.20632 0.21035 0.22000 0.22156 0.22407 0.22546 0.22790 0.23305 0.23540 0.23851 0.24106 0.24569 0.24630 0.24720 0.24786 0.25003 0.25113 0.25309 0.25663 0.28933 0.30249 0.30892 0.31592 0.31955 0.32948 0.33769 0.33915 0.33999 0.34061 0.34109 0.34124 0.34150 0.34155 0.34174 0.34190 0.34193 0.34196 0.34204 0.34205 0.34240 0.34322 0.34337 0.34375 0.34559 0.34583 0.34687 0.34745 0.35065 0.35079 0.35217 0.35384 0.35485 0.35713 0.35785 0.36276 0.36770 0.38068 0.38824 0.39119 0.39963 0.41513 0.42120 0.42511 0.42880 0.43636 0.44006 0.44501 0.44932 0.45090 0.46476 0.46545 0.46773 0.47074 0.47667 0.48725 0.49410 0.52530 0.55327 0.56410 0.59721 RFO step: Lambda=-1.77407445D-08. 1 2 3 0.00195542 0.00000105 0.00000000 0.00000047 0.00000006 0.00000006 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 2.62271 2.77460 2.61803 2.78042 2.80438 2.58632 2.68493 2.77358 2.81710 2.81516 2.58154 2.66338 1.93485 2.94351 2.08378 2.08209 2.84800 2.08810 2.10960 2.69358 2.66225 2.66090 2.88250 2.09330 2.09378 2.90949 2.11083 2.09442 2.90990 2.11115 2.08550 2.66462 2.06686 2.69078 2.66486 2.66464 2.06650 2.69400 2.06753 2.06738 2.08646 2.08584 2.08836 2.08780 2.08585 2.09235 2.66787 2.07005 2.67651 2.07144 2.72236 2.66866 2.06590 2.07598 2.09292 2.09176 2.09051 2.07580 2.09119 2.06057 2.05828 2.20357 2.17605 1.90160 1.99077 2.00416 1.99777 1.92484 2.12333 2.23497 1.97156 1.89750 1.89394 1.91901 1.90437 1.87488 1.89011 2.22510 2.16771 1.90293 1.92143 1.97060 1.89966 1.90675 1.86110 1.86342 2.29697 2.12273 1.84476 2.31098 2.12745 1.95951 1.89841 1.89193 1.93526 1.92369 1.85133 1.97665 1.93627 1.87995 1.91720 1.89331 1.85557 1.97413 1.94314 1.87159 1.91876 1.89248 1.85879 2.03456 2.13501 2.11361 2.09490 2.10523 2.08289 2.03306 2.13223 2.11789 2.12471 2.08051 2.07797 2.12387 2.08092 2.07840 1.95483 1.92942 1.92383 1.88347 1.87279 1.89754 1.92242 1.92668 1.95853 1.89317 1.86738 1.89356 2.10891 2.08731 2.08655 2.10204 2.10002 2.08091 2.18567 2.01213 2.08538 2.10582 2.08178 2.09549 2.01431 2.18754 2.08130 1.82915 1.94197 1.93929 1.91395 1.91554 1.92183 1.93769 1.82714 1.93959 1.91779 1.92223 1.91736 0.04619 -3.09011 3.11819 -1.09776 1.05043 3.10670 -0.02693 -1.06510 -3.13353 1.08077 1.63802 -0.49709 -2.53114 -1.42868 2.71939 0.68533 -3.08537 0.08007 -0.00888 -3.12662 3.08734 -0.06690 0.00958 3.13853 1.60195 -2.59844 -0.52079 -2.32613 -0.24333 1.83432 -2.62819 1.48968 -0.53449 1.29696 -0.86836 -2.89253 1.21958 -0.95124 -2.97810 -2.71166 1.40070 -0.62616 0.00473 3.12344 -3.12644 -0.00773 0.00126 -3.13796 3.13158 -0.00764 3.12612 1.02985 -0.99602 -1.03403 -3.13030 1.12701 1.01803 -1.07824 -3.10411 -3.13542 -0.98704 1.01856 0.03355 2.18194 -2.09565 -0.00649 3.13304 -3.13698 0.00255 -3.12911 0.00860 -0.00174 3.13597 3.13773 -0.00142 -0.00117 -3.14032 1.52208 -1.59928 -0.60545 2.55638 -2.65008 0.51175 -1.09368 1.00739 3.10573 1.08200 -3.10011 -1.00177 3.10344 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-0.00045 -0.00036 -0.00038 -0.00038 0.00051 0.00048 0.00054 0.00055 0.00052 0.00057 0.00059 0.00056 0.00062 -0.00005 -0.00003 -0.00015 -0.00013 -0.00013 -0.00029 0.00000 -0.00016 0.00015 0.00007 0.00002 -0.00006 0.00006 0.00004 0.00010 0.00008 -0.00006 -0.00003 -0.00008 -0.00005 -0.00007 -0.00006 0.00009 0.00010 0.00003 0.00006 0.00011 0.00014 0.00007 0.00012 0.00006 0.00011 -0.00004 -0.00009 -0.00008 -0.00013 2.62267 2.77464 2.61800 2.78045 2.80434 2.58631 2.68491 2.77363 2.81714 2.81521 2.58154 2.66337 1.93485 2.94353 2.08377 2.08208 2.84801 2.08810 2.10956 2.69359 2.66224 2.66091 2.88249 2.09326 2.09382 2.90947 2.11082 2.09441 2.90991 2.11113 2.08551 2.66462 2.06687 2.69079 2.66487 2.66464 2.06650 2.69400 2.06753 2.06738 2.08646 2.08584 2.08836 2.08780 2.08584 2.09235 2.66784 2.07005 2.67654 2.07145 2.72239 2.66864 2.06591 2.07598 2.09291 2.09176 2.09051 2.07580 2.09118 2.06053 2.05824 2.20350 2.17612 1.90161 1.99069 2.00416 1.99767 1.92483 2.12329 2.23501 1.97164 1.89752 1.89394 1.91909 1.90420 1.87485 1.89011 2.22508 2.16773 1.90283 1.92141 1.97061 1.89964 1.90688 1.86111 1.86342 2.29696 2.12274 1.84476 2.31099 2.12744 1.95956 1.89843 1.89187 1.93524 1.92371 1.85130 1.97660 1.93624 1.87992 1.91723 1.89339 1.85558 1.97408 1.94318 1.87154 1.91879 1.89250 1.85880 2.03455 2.13502 2.11361 2.09489 2.10523 2.08289 2.03307 2.13221 2.11790 2.12471 2.08050 2.07797 2.12387 2.08092 2.07840 1.95483 1.92940 1.92385 1.88346 1.87279 1.89754 1.92243 1.92668 1.95854 1.89319 1.86739 1.89351 2.10890 2.08727 2.08660 2.10204 2.10003 2.08090 2.18567 2.01211 2.08539 2.10580 2.08177 2.09552 2.01431 2.18754 2.08132 1.82914 1.94194 1.93928 1.91397 1.91555 1.92188 1.93768 1.82712 1.93956 1.91778 1.92227 1.91737 0.04565 -3.09066 3.11871 -1.09725 1.05096 3.10668 -0.02700 -1.06488 -3.13329 1.08102 1.63789 -0.49740 -2.53143 -1.42905 2.71884 0.68481 -3.08564 0.08006 -0.00894 -3.12642 3.08752 -0.06654 0.00956 3.13869 1.60208 -2.59841 -0.52075 -2.32624 -0.24354 1.83412 -2.62814 1.48976 -0.53440 1.29720 -0.86809 -2.89224 1.21980 -0.95106 -2.97792 -2.71167 1.40065 -0.62621 0.00484 3.12330 -3.12664 -0.00818 0.00114 -3.13799 3.13180 -0.00733 3.12641 1.03024 -0.99570 -1.03360 -3.12977 1.12748 1.01838 -1.07780 -3.10373 -3.13428 -0.98586 1.01968 0.03498 2.18340 -2.09424 -0.00641 3.13304 -3.13705 0.00239 -3.12916 0.00865 -0.00158 3.13622 3.13767 -0.00152 -0.00112 -3.14031 1.52314 -1.59835 -0.60444 2.55725 -2.64905 0.51264 -1.09406 1.00700 3.10533 1.08157 -3.10056 -1.00223 3.10309 -1.07904 1.01929 3.09823 1.00796 -1.10651 -1.00086 -3.09113 1.07759 1.02486 -1.06541 3.10330 -0.00034 3.14024 -3.13819 0.00239 -3.12858 0.04424 -0.00683 -3.11719 3.12389 -0.04011 0.00226 3.12145 -0.00080 -3.14050 3.13841 -0.00129 0.00157 3.14127 -3.13901 0.00069 -3.12674 0.00936 -0.01637 3.11974 -0.00039 3.12633 -3.11981 0.00690 -0.00490 3.12929 -3.14153 -0.00734 3.13630 0.00290 0.00970 -3.12369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.009151 0.001955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.179017e-08 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 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 23 26 25 27 6 7 9 8 12 13 7 10 34 8 28 29 11 30 31 10 14 16 15 32 33 19 35 36 20 37 38 17 39 21 22 18 40 18 41 42 43 44 45 46 47 48 23 49 24 50 25 25 51 52 53 54 55 56 57 1.3879 1.4683 1.3854 1.4713 1.484 1.3686 1.4208 1.4677 1.4907 1.4897 1.3661 1.4094 1.0239 1.5576 1.1027 1.1018 1.5071 1.105 1.1164 1.4254 1.4088 1.4081 1.5254 1.1077 1.108 1.5396 1.117 1.1083 1.5399 1.1172 1.1036 1.4101 1.0937 1.4239 1.4102 1.4101 1.0935 1.4256 1.0941 1.094 1.1041 1.1038 1.1051 1.1048 1.1038 1.1072 1.4118 1.0954 1.4163 1.0962 1.4406 1.4122 1.0932 1.0986 1.1075 1.1069 1.1063 1.0985 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 25 6 6 7 8 8 12 7 7 10 3 3 3 8 8 28 3 3 5 4 4 4 6 6 30 3 3 10 5 5 9 7 7 7 15 15 32 4 4 4 19 19 35 4 4 4 20 20 37 9 9 17 11 11 21 10 10 18 14 14 18 16 16 17 12 12 12 43 43 44 13 13 13 46 46 47 15 15 23 15 15 24 1 1 21 22 22 25 2 2 23 1 1 1 52 52 53 2 2 2 55 55 56 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 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 26 26 26 27 27 27 27 27 27 26 27 7 9 9 12 13 13 10 34 34 8 28 29 28 29 29 5 11 11 6 30 31 30 31 31 10 14 14 9 16 16 15 32 33 32 33 33 19 35 36 35 36 36 20 37 38 37 38 38 17 39 39 21 22 22 18 40 40 18 41 41 17 42 42 43 44 45 44 45 45 46 47 48 47 48 48 23 49 49 24 50 50 21 25 25 25 51 51 23 24 24 52 53 54 53 54 54 55 56 57 56 57 57 118.0618 117.9306 126.2552 124.6783 108.9538 114.0627 114.8302 114.4636 110.2849 121.6576 128.0543 112.962 108.7185 108.5146 109.9511 109.1125 107.4225 108.2954 127.4889 124.2009 109.0299 110.0897 112.9073 108.8425 109.2489 106.6333 106.766 131.6067 121.6234 105.6969 132.4092 121.8937 112.2714 108.7708 108.3998 110.8821 110.2191 106.0734 113.2537 110.9403 107.7134 109.8477 108.4788 106.3165 113.1093 111.334 107.234 109.9367 108.4312 106.5009 116.5714 122.3271 121.1011 120.0288 120.6206 119.3405 116.486 122.1676 121.3463 121.7368 119.2043 119.0589 121.6885 119.2278 119.0836 112.0035 110.5474 110.2274 107.9146 107.3029 108.7212 110.1468 110.3908 112.2156 108.4705 106.993 108.4928 120.8316 119.594 119.5502 120.4378 120.3226 119.2275 125.2294 115.2863 119.4836 120.6547 119.2773 120.0625 115.4117 125.3369 119.2499 104.8028 111.2669 111.1134 109.6613 109.7525 110.113 111.0217 104.6874 111.1303 109.881 110.1356 109.8564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 23 23 23 27 27 25 25 25 7 7 7 9 9 9 6 6 9 9 6 6 7 7 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 10 10 34 34 7 7 34 34 3 3 3 28 28 28 29 29 29 3 3 3 5 5 5 3 3 14 14 3 3 10 10 5 5 9 9 7 7 32 32 33 33 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 9 9 39 39 11 11 22 22 11 11 21 21 10 10 40 40 14 14 41 41 15 15 49 49 15 15 50 50 1 1 21 21 22 22 51 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 23 23 26 26 26 25 25 27 27 27 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 21 25 52 53 54 23 24 55 56 57 8 28 29 8 28 29 5 11 5 11 10 14 10 14 6 30 31 6 30 31 19 35 36 19 35 36 20 37 38 20 37 38 3 11 3 11 9 16 9 16 4 30 31 4 30 31 4 30 31 15 32 33 15 32 33 5 16 5 16 17 39 17 39 18 40 18 40 21 22 21 22 21 22 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 18 41 18 41 23 49 23 49 24 50 24 50 17 42 17 42 16 42 16 42 1 25 1 25 25 51 25 51 2 24 2 24 2 23 2 2.6464 -177.0504 178.6592 -62.8971 60.1854 178.0008 -1.543 -61.0255 -179.5379 61.9237 93.8519 -28.4813 -145.0238 -81.8575 155.8093 39.2667 -176.7789 4.5878 -0.5087 -179.1421 176.8915 -3.8329 0.5488 179.8244 91.7848 -148.8798 -29.8388 -133.2774 -13.9419 105.099 -150.5841 85.3526 -30.6241 74.3101 -49.7533 -165.73 69.8771 -54.5022 -170.6324 -155.3668 80.254 -35.8762 0.2708 178.9597 -179.132 -0.4432 0.072 -179.792 179.4265 -0.4375 179.1137 59.0061 -57.0677 -59.2456 -179.3532 64.573 58.3291 -61.7785 -177.8523 -179.6466 -56.5531 58.3593 1.9224 125.0159 -120.0717 -0.3717 179.51 -179.7356 0.1461 -179.2848 0.4925 -0.0994 179.6779 179.7788 -0.0811 -0.0669 -179.9269 87.2087 -91.6318 -34.6897 146.4698 -151.8386 29.3209 -62.6635 57.7191 177.9452 61.994 -177.6233 -57.3973 177.8143 -61.8031 58.4229 177.4863 57.7244 -63.4292 -57.3762 -177.1381 61.7083 58.6865 -61.0754 177.771 -0.0163 179.9245 -179.7966 0.1442 -179.2468 2.5517 -0.3914 -178.5929 178.9772 -2.3023 0.1288 178.8493 -0.0491 -179.9393 179.8121 -0.0781 0.093 179.9833 -179.8479 0.0425 -179.1451 0.5399 -0.9429 178.7422 -0.024 179.1218 -178.7584 0.3874 -0.2847 179.2887 -180.0002 -0.4268 179.6995 0.1718 0.5604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.2542999999998 AuxInfo=1/0/N:19,20,27,26,12,13,18,17,16,14,22,24,8,6,21,11,15,10,9,25,23,7,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57OONNNCC3CC3C3CCCC3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3s5;s4s6;s3;s5s9;s7;s4;s4;s9;s11;s10;s14;s16s17;s12;s13;s15;s15;s1s21;s22;s2s23s24;s1;s2;s6;s6;s8;s8;s11;s11;s5;s12;s12;s13;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1994741 0.1212333 0.0874201 -10.14707 -10.08985 -10.08698 -10.07396 -10.06333 -10.06021 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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 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AuxInfo=1/0/N:19,20,27,26,12,13,18,17,16,14,22,24,8,6,21,11,15,10,9,25,23,7,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57OONNNCC3CC3C3CCCC3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3s5;s4s6;s3;s5s9;s7;s4;s4;s9;s11;s10;s14;s16s17;s12;s13;s15;s15;s1s21;s22;s2s23s24;s1;s2;s6;s6;s8;s8;s11;s11;s5;s12;s12;s13;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2424197 0.0879991 0.0725011 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= 313 313 313 314 315 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 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= 19687 LenP2D= 58645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.19D-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= 310 310 310 310 310 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1168.76454966142 -1168.83765714313 -0.073107481714 -1168.83717709230 0.000480050830 -1167.47612042406 1.361056668243 -1167.47615582404 -0.000035399986 -1165.47218159282 2.003974231228 -1168.36363530239 -2.891453709570 -1168.53250254480 -0.168867242410 -1169.16786328105 -0.635360736259 -1169.18748091417 -0.019617633112 -1169.22328670507 -0.035805790907 -1169.22576177325 -0.002475068181 -1169.22631797325 -0.000556199995 -1169.22638871796 -0.000070744713 -1169.22639388423 -0.000005166272 -1169.22639444927 -0.000000565038 -1169.22639452242 -0.000000073149 -1169.22639453020 -0.000000007775 -1169.22639453149 -0.000000001292 -1169.22639453152 -0.000000000029 -1169.22639453161 -0.000000000090 -1169.22639453157 0.000000000032 -1169.22639453 22 1.165475181934e+03 -7.681068335207e+03 2.854581209181e+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. -1.21055324e+00 -1.77028720e+00 8.05548466e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.029507621 0.000901556 -0.013199336 0.003605406 0.023209730 -0.023688324 -0.012147352 0.015598945 0.005375119 -0.000556455 -0.004754323 0.003365048 0.020961089 -0.018984544 0.000737941 -0.004783800 -0.002040109 0.009307101 0.018950465 0.018110077 0.007257996 -0.009602916 -0.006046814 0.004001394 -0.013953223 -0.002212813 -0.006972095 0.001160956 -0.018755855 -0.006812646 -0.004665093 0.000712668 0.004301544 -0.016377951 0.007989943 0.012245016 -0.017349147 0.000143748 -0.013827274 -0.006023454 -0.004020527 -0.003615981 -0.015389994 -0.008457343 0.015447658 -0.003209567 -0.004866470 -0.003008553 -0.008809082 0.002458005 -0.001830827 0.003171549 -0.009088729 -0.002697516 0.002128179 0.012798727 0.005475612 0.001438112 0.001756044 -0.012227746 -0.005950209 -0.003302036 0.004367653 0.001217168 -0.008715567 0.003186077 -0.022989360 0.017255840 -0.007219445 -0.009528759 -0.010542120 0.012436752 0.020969658 -0.020154689 0.010508377 -0.002699262 0.016683696 -0.014348912 0.022304322 -0.005535580 -0.003440792 0.000899451 0.006482520 0.002761706 -0.004527485 0.000402788 -0.001237778 -0.002938579 0.001479790 -0.006363611 0.018060113 0.001552243 -0.001986547 -0.003872031 0.005673186 0.001862692 0.004243386 0.001174303 0.009642899 0.006638772 0.002704702 0.000350053 0.015231333 0.002640392 -0.001145865 0.000564993 -0.009542625 0.002581334 0.013710353 0.004901353 0.000020669 -0.000966725 0.003035967 0.007228481 -0.006279495 0.004240661 -0.000235899 0.004396299 -0.006544672 -0.001303314 -0.003791747 -0.001121938 -0.001633175 -0.001023508 -0.003774107 -0.001876583 -0.000636254 0.005008385 -0.003038083 -0.004414654 -0.002482790 -0.002004820 0.001180143 0.002243711 0.005711722 -0.000575513 0.003651929 -0.004556314 -0.004661555 -0.002292785 0.002373218 0.002914630 -0.005442358 -0.003800729 -0.000339771 0.005748802 -0.004533892 -0.001114347 -0.002963636 0.007357154 0.007352338 0.000421764 -0.002643206 0.005430559 0.000509486 -0.002696632 -0.008467913 -0.003773376 0.000527411 -0.005755477 0.002113155 0.006616644 -0.000911049 -0.002419101 0.008358626 0.001337971 0.004100377 -0.004451500 -0.003063142 -0.007869581 0.002991495 0.029507621 0.008681962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1169.26564044215 -1169.26565426085 -0.000013818698 -1169.26565423990 0.000000020947 -1169.26565429850 -0.000000058600 -1169.26565431344 -0.000000014945 -1169.26565431452 -0.000000001081 -1169.26565431452 0.000000000003 -1169.26565431460 -0.000000000082 -1169.26565431 8 1.163437811848e+03 -7.493001743749e+03 2.762368522140e+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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-10.092754 -10.089613 -10.070153 -10.065700 -10.063538 -10.058833 -10.045198 -10.045078 -10.041646 -10.035395 -10.035099 -10.035033 -10.028668 -10.027859 -10.014225 -10.012423 -10.009614 -10.009457 -10.005591 -9.971109 -9.964759 -1.115488 -1.071607 -1.052923 -1.000004 -0.937581 -0.919558 -0.888649 -0.851430 -0.832871 -0.815695 -0.805376 -0.784351 -0.777153 -0.768663 -0.757114 -0.730839 -0.722921 -0.714623 -0.704845 -0.693280 -0.670658 -0.650763 -0.646548 -0.636994 -0.628314 -0.609894 -0.609476 -0.581444 -0.579695 -0.573340 -0.556419 -0.550631 -0.545417 -0.541723 -0.532182 -0.527170 -0.521186 -0.518119 -0.509701 -0.505138 -0.501566 -0.496820 -0.494634 -0.491585 -0.488151 -0.475499 -0.473441 -0.471858 -0.455174 -0.454177 -0.444858 -0.444395 -0.440895 -0.440338 -0.439409 -0.428325 -0.422779 -0.418877 -0.413064 -0.402303 -0.400230 -0.389217 -0.379201 -0.378544 -0.375462 -0.372068 -0.360241 -0.351704 -0.347696 -0.313007 -0.276443 -0.261167 -0.202268 -0.156135 -0.152405 -0.136291 -0.131072 -0.073501 -0.062158 -0.060906 -0.042211 -0.039834 -0.033253 -0.030506 -0.022965 -0.022637 -0.015846 -0.006769 0.000580 0.004454 0.005904 0.010921 0.012722 0.015211 0.015871 0.018911 0.023146 0.026918 0.029422 0.035603 0.037533 0.040886 0.049842 0.054198 0.057408 0.059411 0.061144 0.066025 0.074392 0.077332 0.083661 0.086336 0.088874 0.090825 0.093831 0.094653 0.095140 0.099302 0.101687 0.103391 0.106646 0.107961 0.115242 0.120008 0.122213 0.130042 0.134138 0.136916 0.141196 0.146360 0.147980 0.155305 0.158336 0.160151 0.167521 0.170451 0.176522 0.180047 0.184912 0.191821 0.194527 0.203732 0.207261 0.209367 0.212369 0.215836 0.218863 0.220141 0.222945 0.224450 0.228396 0.232802 0.237054 0.238704 0.240701 0.241424 0.250161 0.258260 0.259357 0.266372 0.269556 0.271310 0.277519 0.284550 0.288644 0.291322 0.295066 0.300019 0.301177 0.308116 0.312219 0.315479 0.319095 0.328887 0.330479 0.336106 0.345798 0.350379 0.355721 0.358570 0.366036 0.371064 0.378117 0.382354 0.402817 0.410030 0.419564 0.425071 0.436236 0.444430 0.456365 0.459322 0.484293 0.486503 0.492467 0.495127 0.497997 0.518634 0.522873 0.534663 0.541681 0.574350 0.575487 0.591745 0.594598 0.624840 0.643729 0.653356 0.658637 0.667993 0.689409 0.714518 0.734499 0.744526 0.757055 0.758914 0.767951 0.768800 0.775195 0.785324 0.786601 0.793409 0.808601 0.813226 0.821003 0.827270 0.834723 0.849995 0.856043 0.864303 0.879869 0.892803 0.894112 0.906179 0.915648 0.938043 0.944645 0.956459 0.958825 0.962012 0.970858 0.972061 0.984156 0.987230 0.989994 0.999565 1.004676 1.018344 1.024064 1.027760 1.032415 1.040365 1.051829 1.058764 1.064327 1.069307 1.098573 1.114676 1.118319 1.139459 1.145161 1.155358 1.179452 1.205095 1.223165 1.266723 1.271942 1.308781 1.319679 1.346571 1.355981 1.392755 1.397547 1.440065 1.697258 1.710800 22.166771 22.235528 22.326988 22.386973 22.408664 22.427118 22.430084 22.435735 22.445646 22.448421 22.468360 22.486900 22.510791 22.520029 22.536805 22.541813 22.555150 22.560793 22.572826 22.602926 22.642371 22.687754 31.331144 31.392797 31.436590 41.466957 41.476591 29.116016 29.116026 22.044419 22.043412 22.049572 15.955937 15.953496 15.952981 15.957019 15.955701 15.955592 15.955269 15.954346 15.955139 15.958139 15.955916 15.958085 15.956099 15.958062 15.955026 15.959349 15.953737 15.954768 15.959218 15.954385 15.956962 15.956941 1.813207 2.482132 2.612847 2.052561 1.730491 1.556466 1.521464 1.573406 1.588634 1.660665 1.730336 1.675603 1.395654 1.661187 1.493616 1.664713 1.617538 1.574450 1.589975 1.677225 1.505619 1.375815 1.487273 1.448878 1.480700 1.504426 1.394216 1.392600 1.446024 1.284943 1.393872 1.538995 1.449093 1.160585 1.419849 1.225663 1.215040 1.383571 1.388547 1.199933 1.221546 1.191773 1.213356 1.178591 1.208472 1.146701 1.456321 1.089454 1.401921 1.324751 1.386064 1.376814 1.165094 1.235415 1.116650 1.186888 1.442318 1.299741 1.210884 1.219925 1.178778 1.245007 1.205590 1.385445 2.079189 1.674279 2.279246 1.289131 1.367528 1.567473 1.894728 1.710410 1.721777 1.606001 1.690569 1.639651 1.612503 1.562756 1.420024 1.660048 1.252683 1.521305 1.492590 1.314566 1.979473 1.748196 1.488165 1.632461 1.332420 1.401243 1.382891 1.305191 1.348651 1.247526 1.290569 1.273152 1.261443 1.418559 1.306750 1.439373 1.486984 1.395556 1.303025 1.327094 1.375635 1.285423 1.493039 1.379167 1.484002 1.631063 1.311447 1.592885 1.221943 1.220874 1.227910 1.375566 1.495558 1.429113 1.315682 1.196032 1.252891 1.370226 1.455419 1.402966 1.546579 1.348111 1.240770 1.267480 1.648544 1.429614 1.240840 1.435008 1.142655 1.312395 1.530109 1.565220 1.773283 1.444737 1.444023 1.517621 1.579886 1.584418 1.701353 1.730571 1.538470 1.476443 1.758681 1.780090 1.540325 1.811433 1.578792 1.721931 1.876097 1.747897 1.796467 1.714966 1.825768 1.884438 1.792014 1.777737 1.953335 1.715904 1.860707 2.039613 2.003565 2.202405 2.053154 1.952012 2.060595 2.100222 2.025555 2.214373 2.161925 2.187369 1.959506 2.196073 1.783807 2.081838 2.073774 2.045262 2.128291 1.591786 2.029809 1.946458 1.901160 2.171229 1.774112 1.863790 2.018543 2.204507 2.388626 1.966940 2.680626 2.316855 2.025982 2.537817 2.401446 2.046398 2.270809 2.407162 2.354950 2.364886 2.274767 2.231833 2.274819 2.355752 2.488812 2.526216 2.365902 2.386256 2.705725 2.637731 2.538432 2.770608 2.657435 2.856562 2.803461 2.725771 2.813064 2.857396 2.879828 2.831201 2.807417 2.934169 2.844933 2.879449 2.820493 2.837900 2.847782 2.869030 2.883660 2.945057 2.884767 2.937828 2.919090 2.855639 2.834655 2.689636 2.763498 2.660278 2.603372 2.525933 2.654698 2.682765 2.600520 2.716860 2.604811 2.696438 2.696725 2.627127 2.632333 2.670551 2.607730 2.960215 2.697857 2.817049 2.720043 2.814743 2.722526 2.809946 2.733688 2.817844 2.782811 2.932009 2.783094 3.137903 2.751837 3.133201 2.920771 3.197598 3.451284 3.904483 3.350378 3.597422 5.363785 5.435578 57.407692 57.409289 57.404632 57.407461 57.405083 57.392266 57.402634 57.397506 57.404375 57.406610 57.410405 57.408871 57.391678 57.391791 57.395256 57.392728 57.383515 57.383775 57.389934 57.397549 57.382858 57.384077 80.069333 80.074421 80.072106 105.842491 105.840450 1.163437811848D+03 PT15350.900S 2017-05-27T11:55:32.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13223 0.85943 0.94274 0.88486 1.17952 1.11550 1.17135 0.31853 0.26623 0.33425 1.13222 0.85943 0.94222 0.88311 1.00373 1.21568 1.24783 0.15692 0.35880 0.40560 1.15911 0.83094 0.83156 0.69228 1.00990 1.03197 1.08880 0.04322 0.12003 0.32290 1.15940 0.83082 0.83676 0.74734 1.18954 0.91235 0.92217 0.34132 0.04901 0.03976 1.15905 0.83107 0.83235 0.72212 1.04253 1.01871 1.10328 0.19691 0.11750 0.33588 1.17423 0.81409 0.73294 0.68752 0.93538 0.79056 0.94848 0.20671 0.08480 0.13526 1.17433 0.81401 0.77803 0.25036 0.86976 0.86910 0.82984 -0.00884 -0.00666 0.08823 1.17426 0.81409 0.73320 0.62188 0.91541 0.84555 0.90688 0.16953 0.04073 0.10847 1.17420 0.81388 0.76313 0.27609 0.96370 0.83157 0.85974 -0.04627 -0.04048 0.14644 1.17421 0.81390 0.76232 0.27112 0.82915 0.95836 0.86119 0.00622 -0.04436 0.12767 1.17411 0.81405 0.71810 0.74800 0.89952 0.92131 0.92409 0.10290 0.20028 0.21369 1.17426 0.81420 0.73435 0.59929 0.91308 0.90748 0.84360 0.16620 0.08819 0.08994 1.17426 0.81421 0.73384 0.59901 0.94371 0.88559 0.83370 0.19489 0.13085 0.02667 1.17430 0.81405 0.74996 0.54618 0.91146 0.92965 0.80836 0.11110 0.12198 0.18875 1.17426 0.81392 0.74726 0.36117 0.87237 0.88925 0.87338 -0.15031 -0.07241 -0.09707 1.17430 0.81409 0.74922 0.55332 0.93904 0.90179 0.80631 0.13143 0.11141 0.18000 1.17440 0.81409 0.75833 0.54154 0.94014 0.88492 0.78668 0.12262 -0.00447 0.19352 1.17440 0.81411 0.75970 0.53187 0.89260 0.93053 0.78807 -0.02637 0.13554 0.19784 1.17418 0.81432 0.72456 0.68993 0.91648 0.88920 0.92959 0.20257 0.15431 0.23565 1.17419 0.81432 0.72475 0.68812 0.92337 0.92159 0.88971 0.21161 0.22906 0.15734 1.17422 0.81391 0.74236 0.55659 0.91710 0.88678 0.87536 0.19069 0.21727 0.20610 1.17429 0.81399 0.74316 0.56458 0.91465 0.86844 0.87137 0.10922 0.22362 0.22867 1.17431 0.81387 0.77457 0.26224 0.94977 0.82748 0.81298 0.00272 0.03670 0.09163 1.17426 0.81404 0.74738 0.52796 0.93384 0.87210 0.85692 0.12084 0.17688 0.14456 1.17431 0.81390 0.77413 0.27912 0.80458 0.90949 0.87715 -0.03654 0.07287 0.09406 1.17427 0.81429 0.74893 0.68399 0.82865 0.87794 0.96455 0.12458 0.14381 0.20038 1.17427 0.81428 0.74927 0.68567 0.85088 0.86355 0.95654 0.15218 0.12714 0.18909 0.51983 0.21844 0.51066 0.22082 0.51934 0.22420 0.52033 0.30164 0.51413 0.22597 0.50927 0.20528 0.47989 0.14187 0.51997 0.29207 0.52664 0.26032 0.52034 0.29281 0.51989 0.22639 0.51501 0.21142 0.51467 0.21752 0.51398 0.22547 0.51400 0.22333 0.51635 0.25041 0.51004 0.24707 0.51286 0.25678 0.51195 0.24364 0.51111 0.25128 0.51888 0.26700 0.51919 0.22728 0.52098 0.23219 0.51670 0.21190 0.51336 0.21225 0.51695 0.26647 0.51623 0.25842 0.51544 0.25366 0.51365 0.21601 0.51620 0.25993 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 O O N N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.204642 -0.205558 -0.130714 -0.028464 -0.359414 -0.509964 0.341844 -0.330008 0.257993 0.240236 -0.716049 -0.330588 -0.336726 -0.355779 0.588174 -0.360911 -0.211769 -0.198311 -0.730797 -0.734067 -0.580378 -0.512004 0.253731 -0.368782 0.236915 -0.561390 -0.562866 0.261728 0.268518 0.256462 0.178026 0.259895 0.285442 0.378235 0.187960 0.213043 0.186853 0.253715 0.273571 0.267810 0.260547 0.262663 0.233243 0.242889 0.230360 0.244413 0.237612 0.214122 0.253526 0.246835 0.271404 0.274387 0.216582 0.225353 0.230900 0.270335 0.223864 1.00000 -10.14733 -10.09275 -10.08961 -10.07015 -10.06570 -10.06354 -10.05883 -10.04520 -10.04508 -10.04165 -10.03539 -10.03510 -10.03503 -10.02867 -10.02786 -10.01423 -10.01242 -10.00961 -10.00946 -10.00559 -9.97111 -9.96476 -1.11549 -1.07161 -1.05292 -1.00000 -0.93758 -0.91956 -0.88865 -0.85143 -0.83287 -0.81570 -0.80538 -0.78435 -0.77715 -0.76866 -0.75711 -0.73084 -0.72292 -0.71462 -0.70484 -0.69328 -0.67066 -0.65076 -0.64655 -0.63699 -0.62831 -0.60989 -0.60948 -0.58144 -0.57969 -0.57334 -0.55642 -0.55063 -0.54542 -0.54172 -0.53218 -0.52717 -0.52119 -0.51812 -0.50970 -0.50514 -0.50157 -0.49682 -0.49463 -0.49158 -0.48815 -0.47550 -0.47344 -0.47186 -0.45517 -0.45418 -0.44486 -0.44439 -0.44089 -0.44034 -0.43941 -0.42832 -0.42278 -0.41888 -0.41306 -0.40230 -0.40023 -0.38922 -0.37920 -0.37854 -0.37546 -0.37207 -0.36024 -0.35170 -0.34770 -0.31301 -0.27644 -0.26117 -0.20227 -0.15613 -0.15240 -0.13629 -0.13107 -0.07350 -0.06216 -0.06091 -0.04221 -0.03983 -0.03325 -0.03051 -0.02297 -0.02264 -0.01585 -0.00677 0.00058 0.00445 0.00590 0.01092 0.01272 0.01521 0.01587 0.01891 0.02315 0.02692 0.02942 0.03560 0.03753 0.04089 0.04984 0.05420 0.05741 0.05941 0.06114 0.06602 0.07439 0.07733 0.08366 0.08634 0.08887 0.09083 0.09383 0.09465 0.09514 0.09930 0.10169 0.10339 0.10665 0.10796 0.11524 0.12001 0.12221 0.13004 0.13414 0.13692 0.14120 0.14636 0.14798 0.15531 0.15834 0.16015 0.16752 0.17045 0.17652 0.18005 0.18491 0.19182 0.19453 0.20373 0.20726 0.20937 0.21237 0.21584 0.21886 0.22014 0.22294 0.22445 0.22840 0.23280 0.23705 0.23870 0.24070 0.24142 0.25016 0.25826 0.25936 0.26637 0.26956 0.27131 0.27752 0.28455 0.28864 0.29132 0.29507 0.30002 0.30118 0.30812 0.31222 0.31548 0.31909 0.32889 0.33048 0.33611 0.34580 0.35038 0.35572 0.35857 0.36604 0.37106 0.37812 0.38235 0.40282 0.41003 0.41956 0.42507 0.43624 0.44443 0.45637 0.45932 0.48429 0.48650 0.49247 0.49513 0.49800 0.51863 0.52287 0.53466 0.54168 0.57435 0.57549 0.59175 0.59460 0.62484 0.64373 0.65336 0.65864 0.66799 0.68941 0.71452 0.73450 0.74453 0.75705 0.75891 0.76795 0.76880 0.77520 0.78532 0.78660 0.79341 0.80860 0.81323 0.82100 0.82727 0.83472 0.84999 0.85604 0.86430 0.87987 0.89280 0.89411 0.90618 0.91565 0.93804 0.94464 0.95646 0.95882 0.96201 0.97086 0.97206 0.98416 0.98723 0.98999 0.99956 1.00468 1.01834 1.02406 1.02776 1.03241 1.04037 1.05183 1.05876 1.06433 1.06931 1.09857 1.11468 1.11832 1.13946 1.14516 1.15536 1.17945 1.20510 1.22317 1.26672 1.27194 1.30878 1.31968 1.34657 1.35598 1.39275 1.39755 1.44007 1.69726 1.71080 22.16677 22.23553 22.32699 22.38697 22.40866 22.42712 22.43008 22.43574 22.44565 22.44842 22.46836 22.48690 22.51079 22.52003 22.53680 22.54181 22.55515 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0.84968 0.88356 0.06351 0.22881 0.13825 1.17441 0.81393 0.77175 0.34515 0.77794 0.85440 0.91070 -0.01026 0.11562 0.05228 1.17435 0.81430 0.74937 0.69313 0.94646 0.84727 0.84205 0.20248 0.12481 0.14006 1.17435 0.81430 0.74987 0.69525 0.90273 0.87121 0.86080 0.18723 0.13497 0.14484 0.51320 0.24457 0.50876 0.22180 0.51530 0.24611 0.51248 0.27462 0.50468 0.22778 0.50347 0.22034 0.47264 0.14106 0.51236 0.27174 0.51869 0.29469 0.51269 0.28226 0.51633 0.25955 0.51039 0.22541 0.50953 0.22506 0.51123 0.23225 0.51115 0.23009 0.51128 0.26844 0.50871 0.26863 0.50803 0.26850 0.50747 0.25700 0.50850 0.25807 0.51392 0.29520 0.51420 0.23024 0.51453 0.24082 0.51312 0.22599 0.51048 0.22107 0.51188 0.27257 0.51080 0.26184 0.51050 0.25776 0.51081 0.22382 0.51117 0.26461 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 O O N N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.223000 -0.222961 -0.159341 -0.095540 -0.418172 -0.422628 0.385089 -0.383316 0.243731 0.236142 -0.667821 -0.326526 -0.333560 -0.336501 0.450150 -0.339236 -0.208352 -0.194050 -0.657962 -0.670629 -0.521275 -0.425771 0.215848 -0.338367 0.194094 -0.534286 -0.535562 0.242238 0.269434 0.238591 0.212894 0.267542 0.276196 0.386302 0.215899 0.186619 0.205045 0.224124 0.264199 0.265405 0.256523 0.258759 0.220277 0.222659 0.223473 0.235531 0.233429 0.190883 0.255560 0.244648 0.260891 0.268456 0.215545 0.227354 0.231741 0.265369 0.224218 1.00000 -9.00202077e-01 -6.53804165e-01 -3.45005052e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2881 -1.6618 -0.8769 2.9607 -101.9719 -121.4250 -143.5429 -12.2188 12.0723 2.8776 20.3414 0.8883 -21.2296 -12.2188 12.0723 2.8776 3.1393 -76.6588 33.9899 -46.2172 -76.8043 46.9100 24.5664 -33.4714 -30.1147 -74.2172 -11207.5991 -4267.9650 -1612.2324 387.9599 515.7341 970.6410 -227.3613 -225.5341 -495.3557 -2436.1939 -2255.3976 -915.1690 -360.1673 18.6412 430.9269 0 -1169.2656543 5.753E-9 9.076E-6 15.1233253,0.6603953,-15.7837205,-9.084344,8.9754829,2.1394606 C01 [X(C22H30N3O2)] -1.1166401 -0.9707419 -0.1684593 @ 0.000003332 -0.000003409 0.000018668 -0.000012060 -0.000000078 -0.000005662 -0.000003999 -0.000003889 -0.000002430 -0.000009172 -0.000015127 0.000038190 -0.000006414 -0.000019155 0.000011657 0.000011728 0.000006727 -0.000007920 -0.000004110 0.000016891 -0.000013910 0.000039086 -0.000019929 -0.000020914 0.000003437 -0.000005029 0.000030332 0.000009080 0.000004903 -0.000006412 0.000004101 0.000000054 0.000002808 0.000030182 0.000028769 0.000008777 -0.000015087 0.000013119 -0.000035205 0.000000467 0.000005574 0.000000905 -0.000004928 0.000006868 -0.000008827 -0.000002083 -0.000002453 -0.000000885 -0.000001203 -0.000001874 -0.000001484 0.000000401 0.000000915 -0.000000141 0.000001898 -0.000006233 -0.000012011 0.000003486 0.000011766 0.000007485 0.000011539 0.000006830 -0.000002518 -0.000004707 -0.000001966 0.000000312 0.000001845 0.000000594 -0.000007893 0.000013514 0.000001004 -0.000004557 0.000007216 -0.000001529 0.000004463 -0.000015309 0.000002441 -0.000006029 -0.000003773 -0.000006456 0.000015999 -0.000003974 -0.000007249 0.000003602 -0.000006351 0.000006350 -0.000006455 -0.000008936 0.000003361 -0.000000343 -0.000015200 -0.000000668 0.000001295 0.000000581 -0.000005697 0.000002367 -0.000004970 0.000001811 0.000005098 -0.000000040 0.000003010 -0.000005060 -0.000005027 -0.000003318 -0.000001354 -0.000013695 -0.000004768 -0.000011582 -0.000005681 -0.000002207 0.000004929 0.000005134 0.000004349 0.000007154 -0.000004779 0.000005812 -0.000004659 0.000000803 0.000000106 0.000000688 -0.000000233 0.000000352 -0.000000215 -0.000000283 -0.000002204 0.000003004 -0.000003704 0.000003923 -0.000001909 -0.000003327 0.000000842 -0.000002094 -0.000000290 0.000001498 -0.000000076 0.000004318 0.000000185 -0.000005335 0.000002004 -0.000001050 -0.000006187 0.000002043 -0.000012898 0.000000917 -0.000003579 -0.000001302 0.000000870 0.000001520 -0.000001545 0.000003272 -0.000002883 -0.000003824 0.000004918 0.000001888 -0.000003493 -0.000000114 0.000003091 -0.000002767 0.000003753 0.000003702 -0.000001800 0.000000853 -0.000000930 0.000001432 -0.000000479 0.000001238 0.000000975 0.000001530 -0.000000908 0.000001456 -0.000001187 338.2542999999998 AuxInfo=1/0/N:19,20,27,26,12,13,18,17,16,14,22,24,8,6,21,11,15,10,9,25,23,7,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57OONNNCC3CC3C3CCCC3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3s5;s4s6;s3;s5s9;s7;s4;s4;s9;s11;s10;s14;s16s17;s12;s13;s15;s15;s1s21;s22;s2s23s24;s1;s2;s6;s6;s8;s8;s11;s11;s5;s12;s12;s13;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000059450 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H30N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2542999999998 1 1 AuxInfo=1/0/N:19,20,27,26,12,13,18,17,16,14,22,24,8,6,21,11,15,10,9,25,23,7,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57OONNNCC3CC3C3CCCC3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3s5;s4s6;s3;s5s9;s7;s4;s4;s9;s11;s10;s14;s16s17;s12;s13;s15;s15;s1s21;s22;s2s23s24;s1;s2;s6;s6;s8;s8;s11;s11;s5;s12;s12;s13;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15717.inp" -scrdir="/scratch/" chk=000059450-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 000059450 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000187 0.000045 0.089086 0.022899 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.359214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2397.9297358955 330 768 330 99 99 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 C22H30N3O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.2542999999998 AuxInfo=1/0/N:19,20,27,26,12,13,18,17,16,14,22,24,8,6,21,11,15,10,9,25,23,7,5,4,3,2,1/E:(1,2)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:57OONNNCC3CC3C3CCCC3C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3s5;s4s6;s3;s5s9;s7;s4;s4;s9;s11;s10;s14;s16s17;s12;s13;s15;s15;s1s21;s22;s2s23s24;s1;s2;s6;s6;s8;s8;s11;s11;s5;s12;s12;s13;s13;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2424197 0.0879991 0.0725011 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= 19687 LenP2D= 58645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.19D-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= 310 310 310 310 310 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1168.82576071996 -1168.90340636745 -0.077645647484 -1168.91061810384 -0.007211736390 -1167.50459522856 1.406022875273 -1169.22359984859 -1.719004620027 -1169.23296255427 -0.009362705676 -1169.26427578488 -0.031313230611 -1169.26506766649 -0.000791881611 -1169.26522637840 -0.000158711915 -1169.26526352070 -0.000037142295 -1169.26526773206 -0.000004211366 -1169.26557525994 -0.000307527878 -1169.26558659339 -0.000011333450 -1169.26558372420 0.000002869193 -1169.26558723453 -0.000003510331 -1169.26558735107 -0.000000116537 -1169.26558735327 -0.000000002209 -1169.26558735355 -0.000000000275 -1169.26558735354 0.000000000010 -1169.26558735356 -0.000000000020 -1169.26558735 20 1.163438196780e+03 -7.493002311333e+03 2.762368791304e+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= 660000000 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= 2.29D-14 1.00D-09 XBig12= 6.61D+02 1.26D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 2.15D+02 2.43D+00. 171 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 8.25D-01 9.82D-02. 171 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 3.76D-04 1.29D-03. 90 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 3.01D-08 1.29D-05. 7 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 2.57D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 1.36D-15 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 784 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.709 -3.195 272.517 -2.162 6.331 208.376 601.521 0.101 454.686 20.838 15.718 387.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10652.200S 2017-05-27T12:40:18.000+02:00 -18.88439 -18.88138 -14.21693 -14.20969 -14.08809 -10.14732 -10.09276 -10.08962 -10.07015 -10.06569 -10.06354 -10.05883 -10.04520 -10.04508 -10.04165 -10.03539 -10.03510 -10.03503 -10.02866 -10.02784 -10.01422 -10.01242 -10.00960 -10.00945 -10.00559 -9.97111 -9.96475 -1.11549 -1.07160 -1.05292 -1.00001 -0.93758 -0.91956 -0.88865 -0.85143 -0.83287 -0.81570 -0.80537 -0.78435 -0.77715 -0.76866 -0.75711 -0.73084 -0.72292 -0.71462 -0.70485 -0.69328 -0.67066 -0.65076 -0.64654 -0.63699 -0.62831 -0.60989 -0.60948 -0.58144 -0.57970 -0.57334 -0.55642 -0.55063 -0.54542 -0.54172 -0.53218 -0.52717 -0.52118 -0.51812 -0.50970 -0.50514 -0.50156 -0.49682 -0.49463 -0.49158 -0.48815 -0.47550 -0.47344 -0.47186 -0.45517 -0.45417 -0.44486 -0.44439 -0.44089 -0.44033 -0.43940 -0.42832 -0.42277 -0.41888 -0.41306 -0.40230 -0.40023 -0.38921 -0.37920 -0.37854 -0.37546 -0.37207 -0.36024 -0.35171 -0.34770 -0.31300 -0.27644 -0.26117 -0.20227 -0.15614 -0.15241 -0.13628 -0.13107 -0.07351 -0.06216 -0.06091 -0.04221 -0.03982 -0.03324 -0.03050 -0.02297 -0.02264 -0.01584 -0.00677 0.00058 0.00444 0.00590 0.01092 0.01272 0.01521 0.01587 0.01892 0.02316 0.02693 0.02943 0.03561 0.03754 0.04089 0.04984 0.05421 0.05742 0.05941 0.06117 0.06602 0.07440 0.07735 0.08367 0.08634 0.08889 0.09083 0.09384 0.09465 0.09514 0.09931 0.10169 0.10340 0.10666 0.10797 0.11526 0.12002 0.12222 0.13006 0.13415 0.13694 0.14123 0.14637 0.14797 0.15533 0.15835 0.16018 0.16758 0.17047 0.17653 0.18005 0.18492 0.19181 0.19455 0.20375 0.20727 0.20937 0.21238 0.21586 0.21886 0.22016 0.22293 0.22445 0.22840 0.23279 0.23707 0.23871 0.24071 0.24144 0.25017 0.25826 0.25939 0.26643 0.26959 0.27129 0.27754 0.28456 0.28863 0.29134 0.29508 0.30002 0.30119 0.30811 0.31222 0.31547 0.31909 0.32890 0.33048 0.33611 0.34580 0.35038 0.35575 0.35858 0.36604 0.37108 0.37811 0.38235 0.40282 0.41005 0.41956 0.42510 0.43625 0.44444 0.45637 0.45934 0.48430 0.48650 0.49246 0.49512 0.49798 0.51863 0.52288 0.53467 0.54169 0.57435 0.57547 0.59175 0.59460 0.62483 0.64374 0.65335 0.65863 0.66798 0.68942 0.71454 0.73454 0.74453 0.75706 0.75891 0.76795 0.76881 0.77521 0.78533 0.78660 0.79341 0.80861 0.81323 0.82103 0.82728 0.83477 0.85000 0.85603 0.86431 0.87988 0.89282 0.89411 0.90619 0.91564 0.93804 0.94466 0.95646 0.95882 0.96202 0.97086 0.97206 0.98413 0.98722 0.99000 0.99957 1.00467 1.01835 1.02407 1.02777 1.03241 1.04037 1.05184 1.05877 1.06432 1.06931 1.09858 1.11466 1.11832 1.13947 1.14517 1.15538 1.17946 1.20510 1.22317 1.26674 1.27195 1.30880 1.31970 1.34655 1.35599 1.39275 1.39754 1.44006 1.69726 1.71079 22.16677 22.23553 22.32699 22.38698 22.40867 22.42712 22.43009 22.43574 22.44565 22.44843 22.46836 22.48690 22.51079 22.52003 22.53681 22.54182 22.55515 22.56080 22.57283 22.60293 22.64237 22.68776 31.33114 31.39279 31.43660 41.46696 41.47659 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 O O N N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.222989 -0.222918 -0.159300 -0.095706 -0.418322 -0.422408 0.385540 -0.383386 0.243457 0.236136 -0.668052 -0.326526 -0.333304 -0.336448 0.450683 -0.339202 -0.208350 -0.194032 -0.657724 -0.670604 -0.521367 -0.425914 0.215693 -0.338287 0.193878 -0.534266 -0.535567 0.242199 0.269403 0.238639 0.212887 0.267519 0.276191 0.386276 0.215857 0.186603 0.204982 0.224051 0.264203 0.265386 0.256537 0.258754 0.220210 0.222592 0.223429 0.235511 0.233405 0.190865 0.255562 0.244628 0.260907 0.268450 0.215544 0.227354 0.231748 0.265368 0.224226 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O 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 -0.222989 -0.222918 -0.159300 -0.095706 -0.032046 0.089195 0.385540 0.068140 0.243457 0.236136 -0.124342 0.075935 0.095729 -0.072245 0.450683 -0.073816 0.048187 0.064722 0.008505 -0.010823 -0.265805 -0.181287 0.215693 -0.077381 0.193878 0.177082 0.185774 1.00000 -8.59100717e-01 1.19484088e+00 -2.30192650e-01 3.56708803e+02 -3.19515467e+00 2.72516515e+02 -2.16188938e+00 6.33109639e+00 2.08376428e+02 -2.0509 -0.0006 0.0005 0.0008 2.6215 5.0825 7.8995 13.6942 20.5331 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 7.3229 13.5159 20.4648 21.1836 36.7628 49.8803 55.6358 68.4487 81.7662 93.0294 97.3407 101.7184 134.5495 148.7126 156.9711 176.4838 190.4074 206.9669 211.9123 214.6679 231.9856 238.1823 261.0512 273.2589 280.5795 288.7234 314.8842 331.0460 350.4375 355.6447 364.5356 392.5154 427.5459 442.0781 456.6008 463.6886 477.6531 490.3639 528.3559 566.3102 570.9880 581.3077 592.5681 623.5321 642.9466 677.9491 708.3702 716.7253 731.3430 736.6952 749.5674 756.6668 762.7390 766.5803 787.7666 794.9531 797.9503 813.3327 848.4930 863.7304 865.0143 892.9533 905.7895 920.0347 922.5847 934.3976 954.8747 973.2826 994.8122 996.8801 999.3379 1013.3114 1022.2475 1060.6095 1072.4042 1078.0168 1084.7853 1102.8933 1111.2761 1111.7243 1121.7748 1134.5539 1143.6267 1146.9449 1156.2184 1168.4507 1176.0988 1176.6152 1180.7201 1211.5254 1225.2950 1228.3216 1233.9407 1257.3626 1267.3766 1273.4641 1282.9018 1290.5220 1293.1440 1295.7299 1305.4016 1325.8567 1339.7930 1363.2629 1364.3798 1381.8157 1389.6724 1395.4270 1397.0072 1415.5202 1419.6159 1436.2908 1437.6110 1446.3058 1447.2073 1458.9817 1463.7662 1465.5198 1465.9132 1466.4924 1469.5444 1471.2702 1471.8973 1477.3632 1479.7857 1485.1243 1486.8075 1491.5014 1503.5158 1510.4312 1523.1882 1585.3415 1602.7893 1615.9916 1631.6056 2885.3750 2886.0797 2896.4655 2963.5835 2971.6574 2976.2382 2979.8262 2991.9322 3001.5980 3027.2516 3043.1192 3049.0625 3049.6968 3055.1314 3066.1172 3073.3931 3087.2577 3096.0648 3096.5334 3112.0436 3133.6145 3141.0360 3143.6322 3145.6239 3156.4372 3164.2722 3172.9008 3174.5069 3186.7866 3534.8039 4.4190 3.8941 3.8888 3.6857 5.0687 2.8841 3.3307 2.9326 2.0454 3.4712 3.3858 4.0802 2.2626 2.6887 3.1818 3.1105 2.1816 1.7140 2.5957 1.8130 1.2413 1.6892 1.6776 2.1205 2.6537 2.7039 3.1125 2.4707 3.8858 4.2551 4.4753 3.2944 3.0249 2.8621 5.0265 3.5317 2.8413 4.6463 5.4020 4.2161 3.6756 4.0384 5.2274 5.5178 4.7357 4.3094 1.2692 3.8705 3.6942 4.0899 3.6755 3.6104 2.1214 1.3186 1.3157 1.2981 1.2458 1.5466 2.0630 2.3125 1.3898 3.5507 2.6947 2.1825 1.3828 2.9172 1.3645 8.2001 2.1942 4.2196 1.3325 2.0902 4.2421 1.8784 2.4575 1.9321 2.1725 2.8630 1.2593 1.2594 1.7569 1.6774 1.9108 1.7058 1.3968 1.6089 1.3521 1.3427 1.1576 2.2200 1.5543 2.2347 2.4528 1.5200 2.9120 1.4654 1.1854 1.9366 1.2999 1.5456 1.7186 1.5746 1.4932 1.3610 1.3099 1.3217 1.2360 1.2206 3.1551 3.3672 5.6570 1.2178 1.1924 1.6049 2.2639 1.3870 1.0748 1.2718 1.1025 1.0587 1.0583 1.0497 1.0500 1.2724 1.1491 1.0757 1.1196 1.0955 3.3110 2.8949 3.8168 7.0515 6.1604 7.2093 7.4889 1.0714 1.0699 1.0713 1.0335 1.0329 1.0386 1.0600 1.0367 1.0895 1.0995 1.0764 1.0832 1.0783 1.1041 1.1047 1.0950 1.0987 1.1008 1.1007 1.1066 1.0902 1.0982 1.1001 1.0915 1.0875 1.0909 1.0940 1.0966 1.1007 1.0820 0.0001 0.0004 0.0010 0.0010 0.0040 0.0042 0.0061 0.0081 0.0081 0.0177 0.0189 0.0249 0.0241 0.0350 0.0462 0.0571 0.0466 0.0433 0.0687 0.0492 0.0394 0.0565 0.0674 0.0933 0.1231 0.1328 0.1818 0.1595 0.2812 0.3171 0.3504 0.2991 0.3258 0.3296 0.6174 0.4474 0.3819 0.6583 0.8885 0.7967 0.7060 0.8040 1.0815 1.2640 1.1534 1.1670 0.3752 1.1714 1.1642 1.3078 1.2167 1.2179 0.7272 0.4565 0.4810 0.4833 0.4673 0.6028 0.8751 1.0164 0.6127 1.6681 1.3026 1.0885 0.6935 1.5007 0.7330 4.5767 1.2794 2.4706 0.7841 1.2645 2.6118 1.2449 1.6652 1.3229 1.5063 2.0518 0.9163 0.9171 1.3026 1.2722 1.4725 1.3221 1.1002 1.2942 1.1019 1.0952 0.9508 1.9199 1.3749 1.9866 2.2004 1.4158 2.7558 1.4002 1.1495 1.9003 1.2807 1.5288 1.7255 1.6309 1.5793 1.4903 1.4366 1.4870 1.4063 1.4004 3.6279 3.9751 6.7171 1.4802 1.4520 1.9780 2.7937 1.7395 1.3568 1.6093 1.3958 1.3415 1.3466 1.3388 1.3403 1.6362 1.4826 1.3979 1.4582 1.4358 4.4098 3.8912 5.2175 10.4419 9.3242 11.0923 11.7463 5.2552 5.2506 5.2952 5.3479 5.3743 5.4205 5.5457 5.4675 5.7835 5.9365 5.8730 5.9335 5.9091 6.0718 6.1187 6.0940 6.1697 6.2170 6.2182 6.3145 6.3073 6.3839 6.4055 6.3636 6.3840 6.4355 6.4890 6.5111 6.5862 7.9651 0.3434 0.2103 0.5057 0.0552 0.1646 0.1238 0.4647 0.7019 0.1581 12.5389 3.6677 0.5310 1.7020 0.5564 0.5167 3.7855 0.4652 0.8924 1.8461 1.5207 0.8000 1.0738 0.5616 1.1842 2.8440 2.0117 2.0211 3.9420 6.7399 2.5698 6.2307 7.7244 7.3985 6.3722 0.4824 1.3199 4.2598 4.8967 4.3761 10.1752 1.2257 15.8485 12.0578 5.3149 0.5913 0.5133 27.4093 1.6861 13.8665 3.9869 2.2958 3.4513 16.7939 108.5878 13.4801 11.6011 10.5406 34.3978 12.9712 26.2046 0.5053 1.6919 5.6432 1.1351 1.4747 0.9189 1.8957 35.6633 6.3656 45.6898 0.0628 3.2276 12.2271 26.2688 19.7845 56.4058 3.6073 4.9102 0.1505 0.0517 8.9684 107.2481 3.9797 31.0010 12.3114 17.3003 13.4956 4.4896 10.0398 59.0219 87.3390 54.3953 29.0514 5.7797 182.9979 28.9656 13.7312 41.6732 45.9331 38.9017 9.6417 8.6143 4.9802 3.4734 14.4878 0.5476 19.3854 24.1562 20.9119 11.5045 0.2744 57.8074 19.3021 11.4982 57.8408 24.8088 10.9402 6.7332 89.8383 34.6843 4.4117 9.2917 26.8106 4.6704 5.3663 19.1758 20.9422 10.5045 41.0066 191.5011 34.9069 45.5357 48.5185 16.7364 8.0389 65.3856 20.5188 150.2830 50.5606 51.2659 25.2578 21.5242 27.3241 43.7931 2.8903 4.4186 3.1888 16.7894 40.1310 37.2612 75.8099 39.5230 9.7100 55.4835 8.1361 11.3451 9.8073 12.0616 5.9032 0.0955 1.7287 4.7280 2.9172 2.7733 200.2123 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.05 0.18 0.01 0.01 0.01 -0.07 0.01 -0.02 0.03 -0.04 0.00 -0.05 0.01 -0.05 0.08 0.00 -0.01 0.00 0.00 -0.04 0.06 -0.03 -0.02 -0.02 0.01 -0.03 0.04 0.01 -0.04 0.08 0.00 -0.04 0.06 -0.06 0.00 -0.06 -0.06 0.02 -0.09 0.01 -0.02 0.03 0.00 -0.03 0.03 0.01 -0.04 0.09 0.02 -0.02 0.04 0.02 -0.04 0.08 -0.05 0.02 -0.09 -0.02 0.04 -0.09 0.02 0.07 0.04 -0.01 -0.13 -0.02 0.03 0.08 0.01 -0.01 -0.12 -0.05 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