Gaussian 09 GINC-KIMIK2153 CBGUSER 000011081 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.2109999999998 0 1 AuxInfo=1/0/N:24,22,20,16,19,18,13,21,17,11,23,14,12,10,15,6,7,8,9,25,3,1,2,4,5/CRV:4.3,7.3,12.3,13.3,20.3,25.1/rA:59OOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s7;s11;s12;s3s14;s13;s15;s17;s16;s18;s19;s20;s21;s22;s4s5s23;s6;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-531.inp" -scrdir="/scratch/" chk=000011081.chk nprocshared=12 mem=21GB #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 000011081 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 16 16 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 35 9 36 15 49 25 59 25 7 8 11 26 9 12 27 10 28 10 29 30 31 13 32 33 14 34 16 37 15 38 17 39 19 40 18 41 42 20 43 44 21 45 46 22 47 48 23 50 51 24 52 53 25 54 55 56 57 58 1.4226 0.9724 1.4222 0.9725 1.4289 0.9728 1.3586 0.981 1.2235 1.539 1.5317 1.5242 1.1001 1.5407 1.4926 1.0998 1.5283 1.0947 1.5373 1.0964 1.0968 1.0947 1.5033 1.098 1.0977 1.341 1.0877 1.3417 1.0889 1.503 1.0876 1.5347 1.0964 1.501 1.0869 1.5317 1.0984 1.0976 1.5322 1.097 1.0956 1.535 1.0972 1.096 1.5291 1.0972 1.0972 1.5318 1.0971 1.0971 1.5214 1.0961 1.0961 1.5132 1.0959 1.0957 1.0946 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 8 9 15 25 7 7 7 8 8 11 6 6 6 9 9 12 1 1 1 6 6 10 2 2 2 7 7 10 8 8 8 9 9 30 6 6 6 13 13 32 7 7 14 11 11 16 12 12 15 3 3 3 14 14 17 13 13 19 15 15 15 18 18 41 17 17 17 20 20 43 16 16 16 21 21 45 18 18 18 22 22 47 19 19 19 23 23 50 20 20 20 24 24 52 21 21 21 25 25 54 22 22 22 56 56 57 4 4 5 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 35 36 49 59 8 11 26 11 26 26 9 12 27 12 27 27 6 10 28 10 28 28 7 10 29 10 29 29 9 30 31 30 31 31 13 32 33 32 33 33 14 34 34 16 37 37 15 38 38 14 17 39 17 39 39 19 40 40 18 41 42 41 42 42 20 43 44 43 44 44 21 45 46 45 46 46 22 47 48 47 48 48 23 50 51 50 51 51 24 52 53 52 53 53 25 54 55 54 55 55 56 57 58 57 58 58 5 23 23 107.4606 107.4856 107.6351 111.8852 102.4589 113.4363 109.5001 113.5614 108.5339 109.0935 103.7038 113.7147 109.1823 112.2725 108.5804 109.1691 112.5538 110.2418 107.7124 103.4622 111.6498 111.2433 110.1925 109.6056 107.6975 106.6219 112.5599 110.1555 105.6166 108.7874 112.4998 108.4706 112.746 108.5792 116.778 109.8397 108.4535 109.2449 106.5803 105.2866 123.8277 117.1516 119.0199 127.2201 114.7274 118.0525 123.6456 119.4319 116.9199 108.3392 107.4407 107.5212 112.9012 111.3034 109.1183 123.6355 119.2623 117.102 113.2206 109.443 109.109 109.4931 109.9073 105.3684 113.3507 108.9928 110.3387 109.3169 107.7526 106.8826 113.6812 107.7203 110.8904 108.2369 110.1108 105.8336 113.4863 108.9755 108.9649 109.3698 109.087 106.7365 113.9435 109.5655 108.3559 108.7649 109.2702 106.6923 111.361 109.7717 109.7919 109.2697 109.2983 107.2547 113.7624 109.5764 109.5946 108.959 107.3523 107.3854 111.0002 110.9968 110.2298 108.334 108.0887 108.0865 122.8995 111.6904 125.3787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 35 35 35 36 36 36 49 49 49 59 59 8 8 8 11 11 11 26 26 26 7 7 7 11 11 11 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 12 12 12 27 27 27 6 6 9 9 27 27 1 1 1 6 6 6 28 28 28 2 2 2 7 7 7 29 29 29 6 6 32 32 33 33 7 7 34 34 11 11 37 37 12 12 12 38 38 38 3 3 3 14 14 14 39 39 39 13 13 13 40 40 40 15 15 15 41 41 41 42 42 42 17 17 17 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 19 19 19 50 50 50 51 51 51 20 20 20 52 52 52 53 53 53 21 21 54 54 55 55 1 1 1 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 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 23 23 8 8 8 9 9 9 15 15 15 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 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 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 6 10 28 7 10 29 14 17 39 5 23 9 12 27 9 12 27 9 12 27 1 10 28 1 10 28 1 10 28 13 32 33 13 32 33 13 32 33 2 10 29 2 10 29 2 10 29 14 34 14 34 14 34 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 16 37 16 37 16 37 15 38 15 38 19 40 19 40 3 17 39 3 17 39 18 41 42 18 41 42 18 41 42 21 45 46 21 45 46 20 43 44 20 43 44 20 43 44 22 47 48 22 47 48 22 47 48 23 50 51 23 50 51 23 50 51 24 52 53 24 52 53 24 52 53 25 54 55 25 54 55 25 54 55 56 57 58 56 57 58 56 57 58 4 5 4 5 4 5 177.6856 62.7357 -58.8095 -178.6638 -61.6282 58.2134 -60.7858 176.9477 59.613 0.5801 178.6436 -38.461 -160.6837 77.1387 -161.278 76.4993 -45.6782 76.5998 -45.6229 -167.8004 -76.6409 42.3478 162.0743 46.0916 165.0804 -75.1931 167.5973 -73.414 46.3125 177.6839 52.6138 -61.9607 61.2244 -63.8457 -178.4201 -59.9683 174.9616 60.3872 139.1205 20.2455 -100.6459 -97.7034 143.4216 22.5302 23.0951 -95.7799 143.3287 -122.046 57.6276 120.5974 -59.729 0.1388 179.8124 90.8245 -152.908 -32.5646 -29.7475 86.5199 -153.1367 -149.7522 -33.4847 86.8587 -113.4751 130.0421 9.7579 5.7822 -110.7007 129.0151 128.1988 11.7159 -108.5683 -122.667 57.3037 2.7022 -177.3271 115.9876 -64.0416 -179.9385 -0.546 0.3936 179.7862 179.4767 -0.3453 -0.4932 179.6848 117.6625 -123.4688 -0.3517 -61.7442 57.1245 -179.7584 176.0719 53.6255 -61.1927 56.6828 -65.7636 179.4181 -67.6398 169.9138 55.0956 -119.7478 120.3261 4.9509 60.0777 -59.8483 -175.2235 -176.753 61.2659 -55.8078 -54.3345 -176.3155 66.6108 60.9554 -61.0257 -178.0994 -177.0891 60.7827 -55.3313 -55.289 -177.4172 66.4688 60.5182 -61.61 -177.724 60.8481 -61.2492 -177.2956 -179.5188 58.3839 -57.6625 -64.2684 173.6343 57.5879 -179.5611 -58.4199 59.2481 -57.652 63.4891 -178.8428 58.7493 179.8904 -62.4415 58.8347 -63.3963 179.0088 -178.6281 59.1409 -58.4539 -62.5153 175.2537 57.6588 -60.2633 60.2825 -179.9929 178.3027 -61.1514 58.5731 61.2153 -178.2389 -58.5143 -148.0421 29.9637 -25.4711 152.5348 90.5271 -91.467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 344 354 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 59 59 59 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= 23871 NPrTT= 118968 LenC2= 19278 LenP2D= 57171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 9.12D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 344 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00249 0.00292 0.00341 0.00355 0.00372 0.00381 0.00401 0.00483 0.00530 0.00668 0.00696 0.00713 0.00789 0.00887 0.00994 0.01173 0.01268 0.01621 0.01662 0.01929 0.02115 0.02240 0.02337 0.02543 0.03100 0.03198 0.03468 0.03480 0.03528 0.03549 0.03758 0.03978 0.04044 0.04267 0.04535 0.04559 0.04684 0.04742 0.04790 0.04809 0.04813 0.04863 0.04918 0.04949 0.05051 0.05222 0.05252 0.05420 0.05519 0.05535 0.05607 0.05704 0.05754 0.05775 0.05955 0.06252 0.06442 0.06827 0.06899 0.07251 0.07939 0.08164 0.08353 0.08431 0.08438 0.08454 0.08547 0.09242 0.09326 0.09581 0.11411 0.12228 0.12269 0.12280 0.12371 0.12455 0.12538 0.12918 0.13279 0.13438 0.15234 0.15763 0.15940 0.15981 0.15989 0.15999 0.16000 0.16005 0.16030 0.16148 0.16226 0.16723 0.17592 0.17679 0.18289 0.19845 0.21207 0.21786 0.21871 0.21912 0.21944 0.21981 0.22035 0.22076 0.22189 0.22222 0.22678 0.23503 0.24602 0.25115 0.25941 0.26540 0.28078 0.28561 0.29119 0.29219 0.29316 0.29400 0.29527 0.29651 0.30355 0.30449 0.31375 0.31466 0.32028 0.32185 0.32370 0.33181 0.33609 0.33649 0.33817 0.33881 0.33914 0.33970 0.33986 0.33987 0.33994 0.34009 0.34023 0.34039 0.34058 0.34081 0.34097 0.34119 0.34134 0.34166 0.34171 0.34196 0.34262 0.34280 0.34293 0.34310 0.34478 0.34811 0.35006 0.35088 0.35167 0.36872 0.37635 0.39303 0.42016 0.42750 0.50325 0.51374 0.52779 0.52901 0.53095 0.57377 0.57798 0.91907 RFO step: Lambda=-2.13156453D-08. 1 2 0.00080542 0.00000021 0.00000013 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 2.78195 1.88945 2.83046 1.87322 2.81130 1.87414 2.66640 1.88328 2.36455 2.98432 2.94822 2.92522 2.10135 2.95268 2.85485 2.09057 2.92401 2.08093 2.92336 2.09156 2.09344 2.08742 2.86193 2.08990 2.09979 2.56925 2.08595 2.56676 2.08456 2.85682 2.08058 2.91015 2.10448 2.86022 2.08241 2.91769 2.09385 2.09314 2.91996 2.09878 2.09655 2.94318 2.09639 2.09031 2.92104 2.09786 2.09797 2.91830 2.09291 2.08992 2.91770 2.09631 2.09650 2.86103 2.08743 2.09625 2.09110 2.09086 2.08925 1.86283 1.90267 1.88715 1.89308 1.83627 1.97401 1.88867 2.01237 1.85745 1.88852 1.83504 1.95520 1.91535 1.98625 1.86565 1.90310 1.97199 1.94031 1.83233 1.78512 1.95971 1.97910 1.83546 1.91749 1.90146 1.84259 1.96949 1.99053 1.79593 1.91787 1.96584 1.91483 1.98047 1.88754 1.96372 1.90110 1.88136 1.90929 1.93038 1.87563 2.18407 2.02804 2.06990 2.16936 2.03565 2.07752 2.17087 2.09700 2.01531 1.92115 1.83435 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0.00028 0.00021 0.00021 0.00024 0.00024 0.00024 0.00027 0.00051 0.00044 0.00050 0.00043 0.00049 0.00043 -0.00009 -0.00001 -0.00005 0.00000 0.00008 0.00004 0.00007 0.00015 0.00011 -0.00019 -0.00021 -0.00019 -0.00014 -0.00017 -0.00015 -0.00019 -0.00022 -0.00020 0.00007 0.00018 -0.00002 0.00008 0.00006 0.00016 -0.00003 -0.00013 0.00004 -0.00006 0.00008 0.00006 -0.00002 -0.00005 -0.00015 -0.00012 -0.00015 -0.00006 -0.00002 -0.00005 0.00021 0.00021 0.00021 0.00019 0.00019 0.00019 0.00024 0.00023 0.00024 0.00026 0.00027 0.00027 0.00028 0.00030 0.00030 -0.00008 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00005 0.00005 0.00003 0.00004 0.00005 0.00004 0.00005 0.00003 0.00001 0.00002 -0.00024 -0.00020 -0.00015 -0.00026 -0.00022 -0.00016 -0.00023 -0.00019 -0.00014 0.00000 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00004 0.00002 -0.00013 -0.00001 0.00003 -0.00016 -0.00004 0.00000 -0.00018 -0.00006 -0.00002 -0.00006 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00059 -0.00065 -0.00068 -0.00074 -0.00077 -0.00083 2.78189 1.88941 2.83045 1.87326 2.81128 1.87415 2.66632 1.88328 2.36457 2.98434 2.94834 2.92522 2.10136 2.95268 2.85481 2.09057 2.92395 2.08094 2.92337 2.09158 2.09344 2.08743 2.86197 2.08990 2.09974 2.56927 2.08595 2.56677 2.08457 2.85684 2.08058 2.91015 2.10448 2.86023 2.08242 2.91768 2.09385 2.09314 2.91997 2.09879 2.09655 2.94317 2.09639 2.09030 2.92103 2.09786 2.09797 2.91824 2.09291 2.08993 2.91769 2.09631 2.09651 2.86106 2.08745 2.09624 2.09110 2.09086 2.08925 1.86273 1.90253 1.88715 1.89317 1.83621 1.97408 1.88878 2.01224 1.85745 1.88853 1.83507 1.95514 1.91534 1.98626 1.86564 1.90314 1.97190 1.94036 1.83246 1.78510 1.95969 1.97904 1.83550 1.91747 1.90147 1.84260 1.96945 1.99052 1.79599 1.91784 1.96583 1.91489 1.98042 1.88752 1.96368 1.90106 1.88139 1.90926 1.93039 1.87571 2.18407 2.02807 2.06988 2.16936 2.03567 2.07750 2.17084 2.09698 2.01535 1.92115 1.83438 1.91136 1.98130 1.90564 1.90836 2.19062 2.06305 2.02738 1.98207 1.89450 1.87632 1.92425 1.91911 1.86323 1.96763 1.91148 1.91481 1.90436 1.90661 1.85556 1.95172 1.92731 1.92543 1.88054 1.91070 1.86561 1.97542 1.90763 1.91035 1.90609 1.90667 1.85371 1.98039 1.90660 1.90121 1.88255 1.91569 1.87449 1.97184 1.90488 1.90520 1.91160 1.91200 1.85462 1.97045 1.94340 1.92258 1.90612 1.86367 1.85222 1.93734 1.93671 1.94664 1.87775 1.88154 1.88105 2.10925 1.94708 2.22669 1.23628 -0.75917 -2.90574 3.07009 -1.23767 0.95446 -0.85000 -2.98968 1.24520 0.03725 -3.08573 -0.22288 -2.38865 1.77799 -2.43387 1.68354 -0.43299 1.75718 -0.40859 -2.52512 -1.47919 0.60811 2.73545 0.70819 2.79549 -1.36035 2.80205 -1.39383 0.73351 -3.11400 1.04915 -0.98097 1.05499 -1.06504 -3.09517 -1.02173 3.14143 1.11130 1.77834 -0.24916 -2.43431 -2.35894 1.89675 -0.28840 -0.25685 -2.28435 1.81369 -1.97997 1.10865 2.22447 -0.97010 0.14359 -3.05098 1.34592 -2.89873 -0.79316 -0.76334 1.27520 -2.90242 -2.87739 -0.83885 1.26671 -1.33931 2.90323 0.78994 0.63153 -1.40911 2.76078 2.80354 0.76290 -1.35040 -2.06756 1.03465 0.04780 -3.13318 2.11054 -1.07044 3.09729 -0.04963 0.00984 -3.13709 3.04773 -0.02066 -0.05359 -3.12199 2.11610 -2.11652 0.01745 -1.02038 1.03018 -3.11904 -2.99276 1.14366 -0.86572 1.19005 -0.95671 -2.96609 -0.94241 -3.08917 1.18463 -2.09431 2.09502 0.03658 0.97542 -1.11844 3.10631 -3.13031 1.02913 -1.00130 -0.99998 -3.12372 1.12903 1.04980 -1.07394 -3.10437 -3.13730 1.01739 -1.00609 -1.00953 -3.13802 1.12168 1.01225 -1.11624 -3.13972 0.96501 -1.13597 3.10455 3.08607 0.98509 -1.05758 -1.17430 3.00790 0.96523 -3.13607 -1.00493 1.01523 -1.00671 1.12442 -3.13860 1.01385 -3.13820 -1.11803 1.14432 -1.00722 -3.05726 -3.02433 1.10732 -0.94272 -0.98719 -3.13873 1.09442 -1.04105 1.04609 -3.13960 3.11477 -1.08127 1.01623 1.08702 -3.10902 -1.01153 -2.80380 0.35796 -0.63173 2.53003 1.36401 -1.75742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.005613 0.000805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.885165e-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 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 35 9 36 15 49 25 59 25 7 8 11 26 9 12 27 10 28 10 29 30 31 13 32 33 14 34 16 37 15 38 17 39 19 40 18 41 42 20 43 44 21 45 46 22 47 48 23 50 51 24 52 53 25 54 55 56 57 58 1.4721 0.9999 1.4978 0.9913 1.4877 0.9918 1.411 0.9966 1.2513 1.5792 1.5601 1.548 1.112 1.5625 1.5107 1.1063 1.5473 1.1012 1.547 1.1068 1.1078 1.1046 1.5145 1.1059 1.1112 1.3596 1.1038 1.3583 1.1031 1.5118 1.101 1.54 1.1136 1.5136 1.102 1.544 1.108 1.1076 1.5452 1.1106 1.1094 1.5575 1.1094 1.1061 1.5457 1.1101 1.1102 1.5443 1.1075 1.1059 1.544 1.1093 1.1094 1.514 1.1046 1.1093 1.1066 1.1064 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 8 9 15 25 7 7 7 8 8 11 6 6 6 9 9 12 1 1 1 6 6 10 2 2 2 7 7 10 8 8 8 9 9 30 6 6 6 13 13 32 7 7 14 11 11 16 12 12 15 3 3 3 14 14 17 13 13 19 15 15 15 18 18 41 17 17 17 20 20 43 16 16 16 21 21 45 18 18 18 22 22 47 19 19 19 23 23 50 20 20 20 24 24 52 21 21 21 25 25 54 22 22 22 56 56 57 4 4 5 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 35 36 49 59 8 11 26 11 26 26 9 12 27 12 27 27 6 10 28 10 28 28 7 10 29 10 29 29 9 30 31 30 31 31 13 32 33 32 33 33 14 34 34 16 37 37 15 38 38 14 17 39 17 39 39 19 40 40 18 41 42 41 42 42 20 43 44 43 44 44 21 45 46 45 46 46 22 47 48 47 48 48 23 50 51 50 51 51 24 52 53 52 53 53 25 54 55 54 55 55 56 57 58 57 58 58 5 23 23 106.732 109.0151 108.1256 108.4656 105.2107 113.1024 108.213 115.3001 106.424 108.2043 105.1399 112.0245 109.7413 113.8038 106.8941 109.0398 112.9865 111.1715 104.9849 102.2801 112.283 113.3943 105.1639 109.8638 108.9455 105.5729 112.8435 114.0487 102.8992 109.8857 112.6343 109.712 113.4728 108.148 112.5127 108.9252 107.794 109.3941 110.6028 107.4655 125.1382 116.1983 118.5965 124.2952 116.6342 119.0329 124.3816 120.1491 115.4686 110.0737 105.1006 109.5123 113.5203 109.1867 109.3411 125.5142 118.2026 116.1604 113.5656 108.5468 107.5052 110.2507 109.9561 106.7551 112.7359 109.5195 109.71 109.1123 109.2405 106.3168 111.824 110.4272 110.3211 107.7483 109.4743 106.8902 113.1835 109.299 109.456 109.2104 109.244 106.2098 113.4652 109.2412 108.9324 107.8647 109.7576 107.4015 112.9778 109.1414 109.1603 109.5261 109.5498 106.2625 112.893 111.352 110.1515 109.2195 106.7785 106.1267 111.0021 110.9655 111.5345 107.5875 107.804 107.776 120.8491 111.5624 127.5785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 35 35 35 36 36 36 49 49 49 59 59 8 8 8 11 11 11 26 26 26 7 7 7 11 11 11 26 26 26 7 7 7 8 8 8 26 26 26 6 6 6 12 12 12 27 27 27 6 6 9 9 27 27 1 1 1 6 6 6 28 28 28 2 2 2 7 7 7 29 29 29 6 6 32 32 33 33 7 7 34 34 11 11 37 37 12 12 12 38 38 38 3 3 3 14 14 14 39 39 39 13 13 13 40 40 40 15 15 15 41 41 41 42 42 42 17 17 17 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 19 19 19 50 50 50 51 51 51 20 20 20 52 52 52 53 53 53 21 21 54 54 55 1 1 1 2 2 2 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 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 23 8 8 8 9 9 9 15 15 15 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 20 20 20 20 20 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 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 6 10 28 7 10 29 14 17 39 5 23 9 12 27 9 12 27 9 12 27 1 10 28 1 10 28 1 10 28 13 32 33 13 32 33 13 32 33 2 10 29 2 10 29 2 10 29 14 34 14 34 14 34 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 16 37 16 37 16 37 15 38 15 38 19 40 19 40 3 17 39 3 17 39 18 41 42 18 41 42 18 41 42 21 45 46 21 45 46 20 43 44 20 43 44 20 43 44 22 47 48 22 47 48 22 47 48 23 50 51 23 50 51 23 50 51 24 52 53 24 52 53 24 52 53 25 54 55 25 54 55 25 54 55 56 57 58 56 57 58 56 57 58 4 5 4 5 4 70.8303 -43.5034 -166.4908 175.8856 -70.932 54.6681 -48.7073 -171.3015 71.3402 2.1311 -176.799 -12.7576 -136.8469 101.8846 -139.4468 96.4639 -24.8046 100.6909 -23.3984 -144.6669 -84.7581 34.8348 156.7287 40.572 160.1648 -77.9413 160.5447 -79.8624 42.0315 -178.433 60.0932 -56.2193 60.4254 -61.0484 -177.3609 -58.5656 179.9605 63.648 101.8769 -14.2902 -139.4914 -135.1692 108.6637 -16.5375 -14.7306 -130.8977 103.9011 -113.473 63.4954 127.424 -55.6076 8.1988 -174.8328 77.1205 -166.0843 -45.4417 -43.7361 73.0591 -166.2983 -164.8666 -48.0714 72.5712 -76.7261 166.3553 45.2712 36.1921 -80.7265 158.1894 160.6419 43.7233 -77.3608 -118.4666 59.271 2.7397 -179.5227 120.9215 -61.3409 177.4635 -2.8367 0.5617 -179.7385 174.6174 -1.1872 -3.0696 -178.8741 121.2523 -121.261 1.008 -58.4602 59.0265 -178.7045 -171.4844 65.5152 -49.6137 68.1739 -54.8265 -169.9555 -54.0096 -177.01 67.8611 -120.0098 120.0199 2.0807 55.871 -64.0993 177.9615 -179.3492 58.9687 -57.367 -57.2896 -178.9716 64.6926 60.1534 -61.5287 -177.8644 -179.757 58.2902 -57.6472 -57.8447 -179.7975 64.265 57.9963 -63.9565 -179.894 55.3052 -65.0746 177.8861 176.8338 56.454 -60.5853 -67.2696 172.3506 55.3113 -179.6838 -57.5796 58.1682 -57.6814 64.4228 -179.8294 58.0881 -179.8077 -64.0599 65.5721 -57.709 -175.1695 -173.272 63.4468 -54.0137 -56.5515 -179.8326 62.7069 -59.6441 59.9408 -179.8818 178.4678 -61.9473 58.23 62.2853 -178.1298 -57.9524 -160.6123 20.5468 -36.1566 145.0024 78.1958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 320.2109999999998 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 58 H 1S 2S 59 H 1S 2S 1 3.4023 2.8413 2.3051 4.9962 -170.2856 -144.2525 -148.4894 18.3058 -12.0680 13.7974 -15.9431 10.0900 5.8531 18.3058 -12.0680 13.7974 162.8344 148.2134 20.6972 20.5156 41.8441 -24.3295 21.6562 18.7161 14.1167 12.8691 -13035.1687 -5269.9005 -726.1066 391.4149 -352.2182 -131.6297 34.4141 90.9777 21.6046 -3052.8071 -2033.3020 -1115.8194 191.4712 -154.9195 27.4713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2109999999998 AuxInfo=1/0/N:24,22,20,16,19,18,13,21,17,11,23,14,12,10,15,6,7,8,9,25,3,1,2,4,5/CRV:4.3,7.3,12.3,13.3,20.3,25.1/rA:59OOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s7;s11;s12;s3s14;s13;s15;s17;s16;s18;s19;s20;s21;s22;s4s5s23;s6;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2137994 0.1016172 0.0762121 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= 304 304 305 305 305 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 23871 NPrTT= 118968 LenC2= 19265 LenP2D= 57036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.52D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 304 304 304 304 304 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1156.41060585901 -1156.50667109318 -0.096065234165 -1156.93731156327 -0.430640470097 -1156.51405462514 0.423256938129 -1157.04666353661 -0.532608911467 -1157.07714060662 -0.030477070009 -1157.07948885049 -0.002348243871 -1157.07962251085 -0.000133660356 -1157.07963241051 -0.000009899662 -1157.07998347297 -0.000351062456 -1157.07998358740 -0.000000114437 -1157.07998395450 -0.000000367095 -1157.07998408993 -0.000000135433 -1157.07998413677 -0.000000046841 -1157.07998414002 -0.000000003247 -1157.07998414034 -0.000000000323 -1157.07998414030 0.000000000040 -1157.07998414 17 1.152902767135e+03 -7.224709058319e+03 2.653202277790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302893765. IVT= 327764 IEndB= 327764 NGot= 2818572288 MDV= 1531909244 LenX= 1531909244 LenY= 1531807679 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33857467e+00 1.11783434e+00 9.06911386e-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 58 59 8 8 8 8 8 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 1 1 1 1 -0.012944826 -0.016281750 -0.029146123 -0.022345883 0.006022448 -0.028023949 -0.032631941 0.007027077 -0.012007434 -0.008462592 0.032088324 0.000165737 0.011867657 -0.032997005 0.028163042 0.006960316 -0.003847485 -0.013403965 -0.007712367 0.004284613 0.007096973 0.012692990 0.005463582 0.026432845 0.010975071 -0.000101831 0.002775004 0.003878525 -0.005716009 0.018349027 -0.004631823 -0.012877033 -0.009126405 0.006327719 0.001046371 -0.002615861 -0.006086488 0.012047531 0.009856638 -0.005727344 -0.007003665 0.003971345 0.010129351 -0.015255191 -0.003998118 0.004781332 -0.002182491 -0.001270749 0.000686936 -0.000326918 -0.001853282 -0.001763032 -0.001647129 -0.000515771 -0.003998030 -0.003870424 -0.003393441 0.000336412 0.004827669 0.004122089 0.004813793 -0.004554562 0.003168496 -0.003358598 0.002416864 -0.001860304 -0.003809586 0.004057624 -0.002140098 0.002890636 -0.005332760 0.000523936 -0.006231808 -0.000479314 -0.035360984 0.002532762 0.001032006 0.006345492 0.002202024 0.002553760 -0.004117838 0.007021759 -0.005078137 0.009000851 -0.004657472 -0.003623535 0.011655514 0.005128709 0.002257776 0.006341221 0.001960268 0.005002453 -0.003605207 0.001399583 0.003416892 -0.005283203 -0.009786977 -0.001605303 0.003540009 0.001284164 -0.000150951 0.010551112 0.009930383 0.007987889 -0.006776371 0.002484678 0.016194223 0.000197286 0.002521997 -0.002505151 0.010036734 -0.003088521 -0.000148730 -0.007899648 0.008792455 -0.004232687 0.011131107 -0.000314056 0.002443282 -0.009430438 0.000190581 0.003168437 -0.006950932 -0.005230965 0.000038826 0.004832171 0.003253691 -0.000924375 0.008136043 0.007134322 0.003908487 -0.002515317 0.001642097 -0.008447034 -0.003510432 0.000060727 0.000692740 0.006418278 -0.002033062 -0.000251142 -0.007797333 -0.007744067 -0.002566212 0.002550712 0.002619915 0.016264931 0.001758495 0.000277270 0.002115517 -0.006414892 0.004471492 -0.004187756 0.001553582 0.007585040 0.002600712 -0.002176610 0.002334592 0.000928240 0.007777590 -0.002294545 0.005160124 -0.000288821 0.007207147 0.002952129 -0.002979532 -0.006620474 -0.002236879 0.002363738 -0.001749404 -0.000628366 -0.007057549 0.003231128 -0.007511799 0.000318510 0.001616337 -0.001428900 0.012387034 0.035360984 0.009075412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1157.11364525265 -1157.11365788845 -0.000012635798 -1157.11365791472 -0.000000026268 -1157.11365795627 -0.000000041554 -1157.11365799295 -0.000000036674 -1157.11365799870 -0.000000005750 -1157.11365799875 -0.000000000048 -1157.11365799874 0.000000000010 -1157.11365800 8 1.151254678122e+03 -7.201112429619e+03 2.642361558784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302893765. IVT= 327764 IEndB= 327764 NGot= 2818572288 MDV= 1531909244 LenX= 1531909244 LenY= 1531807679 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808226 -18.783274 -18.764634 -18.754161 -18.738434 -10.034343 -9.966431 -9.950269 -9.941022 -9.913635 -9.912057 -9.906243 -9.905175 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15.955617 15.957415 15.958708 15.956812 15.955575 15.957681 15.956481 15.957467 15.957610 15.958952 15.958285 15.957742 2.508576 2.480566 2.859299 2.515631 2.528311 1.498070 1.414641 1.462367 1.448474 1.478956 1.444504 1.507006 1.512505 1.587086 1.524371 1.572379 1.563241 1.633304 1.503308 1.530052 1.253270 1.267336 1.395146 1.407843 1.163858 1.365667 1.439246 1.530075 1.428690 1.141631 1.130704 1.208963 1.732681 1.397706 1.152190 1.197567 1.177400 1.194534 1.406358 1.257256 1.269072 1.281937 1.424871 1.334808 1.358509 1.451480 1.770032 1.541578 1.415788 1.465784 1.254569 1.362077 1.359092 1.325702 1.389531 1.393023 1.262095 1.288293 1.546929 1.134015 1.307953 1.634985 2.116820 1.047417 1.837594 1.826262 1.827091 2.292209 2.078835 2.041880 1.765073 1.664494 2.241634 1.577331 1.406261 1.526692 1.530339 1.325669 1.455526 1.455898 1.143773 1.166638 1.123136 1.122834 1.141873 1.380638 1.256114 1.146303 1.152068 1.137833 1.478298 1.274550 1.195964 1.572310 1.323247 1.453249 1.680227 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|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|58 H 1S|2S|59 H 1S|2S 1.13225 0.85954 0.93860 0.91219 1.17467 1.25235 1.04617 0.37667 0.44348 0.30110 1.13229 0.85950 0.94353 0.90547 1.30686 0.99128 1.16920 0.49638 0.20398 0.41423 1.13230 0.85949 0.94369 0.90665 1.16979 0.98789 1.30553 0.42115 0.19889 0.49539 1.13230 0.85942 0.95185 0.86940 1.25371 1.15489 1.06780 0.49883 0.35927 0.25844 1.13248 0.85920 0.97456 0.83748 1.02807 1.13658 1.23597 0.36344 0.30377 0.35291 1.17430 0.81399 0.72663 0.57569 0.85201 0.87725 0.90868 0.00854 0.02781 0.15553 1.17424 0.81393 0.72652 0.60164 0.88271 0.85223 0.93127 0.04713 0.01710 0.14112 1.17437 0.81399 0.73964 0.59091 0.95003 0.89795 0.72794 0.23297 0.05936 -0.03160 1.17441 0.81400 0.74344 0.56828 0.88170 0.84451 0.83784 0.08336 0.10565 0.08618 1.17426 0.81406 0.72725 0.60836 0.87607 0.89029 0.92335 0.08704 0.14174 0.32390 1.17420 0.81409 0.72389 0.66907 0.90160 0.87249 0.92901 0.14588 0.10068 0.17939 1.17442 0.81395 0.75843 0.45121 0.91772 0.77034 0.91839 0.05494 0.25842 0.14242 1.17444 0.81400 0.75702 0.45728 0.85366 0.81744 0.92481 0.10356 0.16941 0.10685 1.17443 0.81397 0.75745 0.49193 0.90925 0.76814 0.92799 0.04898 0.22984 0.14034 1.17438 0.81402 0.74566 0.56125 0.81739 0.83193 0.92737 0.08193 0.08328 0.15822 1.17442 0.81406 0.75545 0.47242 0.85289 0.81642 0.93093 0.10827 0.15326 0.13525 1.17426 0.81416 0.72584 0.61606 0.89354 0.85793 0.92688 0.15120 0.05555 0.20881 1.17425 0.81419 0.72413 0.61126 0.89443 0.86781 0.91473 0.14499 0.04837 0.18109 1.17423 0.81420 0.72526 0.64208 0.85976 0.90244 0.93192 0.07809 0.15446 0.20044 1.17427 0.81421 0.72621 0.59741 0.89132 0.86776 0.91306 0.14139 0.03750 0.18844 1.17428 0.81427 0.72657 0.61253 0.88780 0.86941 0.91217 0.12546 0.09961 0.16900 1.17426 0.81426 0.72615 0.58950 0.89508 0.86486 0.91516 0.15616 0.04651 0.18754 1.17420 0.81418 0.72867 0.63547 0.94104 0.92190 0.84250 0.18481 0.14135 0.10118 1.17422 0.81433 0.72699 0.66905 0.91597 0.88872 0.91751 0.21440 0.15816 0.22085 1.17462 0.81397 0.81340 0.20640 0.72010 0.79676 0.93532 0.17066 0.06172 0.12001 0.52052 0.25324 0.51255 0.20529 0.52612 0.22456 0.52829 0.24519 0.51785 0.27135 0.51565 0.25810 0.51390 0.25250 0.51524 0.26831 0.52333 0.22243 0.49910 0.15929 0.50125 0.16416 0.52326 0.25683 0.51854 0.20936 0.52553 0.27680 0.52140 0.23429 0.51521 0.27041 0.51688 0.26416 0.51908 0.29309 0.51952 0.26523 0.51620 0.27779 0.51694 0.24882 0.51867 0.28643 0.51882 0.29228 0.49824 0.16044 0.51782 0.27224 0.51589 0.25612 0.51905 0.27882 0.51948 0.28154 0.51102 0.22873 0.51190 0.24525 0.51565 0.27316 0.51557 0.27185 0.51620 0.26661 0.47891 0.14830 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 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0.58361 0.88960 0.87818 0.76535 0.13810 0.08333 0.06391 1.17454 0.81399 0.74360 0.60605 0.89582 0.87395 0.74188 0.11451 0.16596 0.04420 1.17430 0.81413 0.72575 0.63317 0.87782 0.89240 0.89843 0.15470 0.18948 0.17684 1.17426 0.81414 0.72360 0.67773 0.90587 0.87588 0.89271 0.18020 0.11424 0.15039 1.17447 0.81398 0.75709 0.48694 0.90443 0.75996 0.91238 0.05257 0.26195 0.13926 1.17446 0.81404 0.75482 0.47988 0.87329 0.82793 0.87745 0.06854 0.17269 0.14557 1.17447 0.81402 0.75685 0.49596 0.90100 0.76612 0.91836 0.05293 0.23687 0.14840 1.17447 0.81400 0.74390 0.58070 0.79320 0.82787 0.91837 0.06662 0.09101 0.14275 1.17447 0.81408 0.75638 0.48972 0.87102 0.82644 0.87823 0.07184 0.13404 0.15338 1.17429 0.81418 0.72581 0.62368 0.89619 0.84810 0.91758 0.16176 0.04499 0.20139 1.17430 0.81423 0.72315 0.61950 0.89191 0.85890 0.90395 0.15545 0.05758 0.17141 1.17427 0.81422 0.72338 0.65994 0.85375 0.88785 0.92921 0.08710 0.14088 0.21601 1.17432 0.81424 0.72514 0.61091 0.88769 0.85720 0.90517 0.14704 0.03579 0.18378 1.17432 0.81428 0.72479 0.62869 0.88169 0.87557 0.89127 0.13891 0.09840 0.15543 1.17431 0.81428 0.72439 0.60782 0.88960 0.85350 0.90589 0.16046 0.04393 0.18247 1.17422 0.81417 0.72528 0.66363 0.94320 0.91865 0.83237 0.20655 0.14891 0.07214 1.17426 0.81436 0.72508 0.68436 0.90920 0.87684 0.91289 0.21684 0.15500 0.22602 1.17475 0.81395 0.81535 0.24541 0.70030 0.80566 0.89536 0.18021 0.06368 0.10410 0.51615 0.25952 0.51187 0.22624 0.51903 0.20643 0.51895 0.24393 0.50963 0.28188 0.51056 0.23762 0.51137 0.26967 0.51019 0.28648 0.51548 0.23422 0.47174 0.18072 0.48685 0.16440 0.51561 0.26119 0.51285 0.22374 0.51679 0.29885 0.51504 0.25987 0.51223 0.27849 0.51098 0.26644 0.51334 0.30241 0.51303 0.28289 0.51111 0.28596 0.51236 0.25606 0.51336 0.29623 0.51325 0.29875 0.48951 0.17458 0.51384 0.28196 0.51187 0.26480 0.51391 0.28987 0.51420 0.29236 0.50341 0.18528 0.50523 0.24947 0.51088 0.27973 0.51087 0.27842 0.51131 0.27306 0.47432 0.15698 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 58 59 O O O O O 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 H H H H -0.466230 -0.469173 -0.444372 -0.427742 -0.243251 -0.097455 -0.193837 -0.129630 -0.174509 -0.537013 -0.509012 -0.263033 -0.188691 -0.264987 -0.152878 -0.169606 -0.407978 -0.370386 -0.486615 -0.341289 -0.383348 -0.356650 -0.499120 -0.694840 0.201236 0.224335 0.261891 0.274536 0.237119 0.208500 0.251825 0.218967 0.203332 0.250304 0.347541 0.348753 0.223199 0.263403 0.184365 0.225089 0.209277 0.222587 0.184251 0.204071 0.202934 0.231578 0.190412 0.187997 0.335914 0.204204 0.223331 0.196214 0.193439 0.311311 0.245300 0.209396 0.210709 0.215633 0.368695 0.00000 1.25383297e-01 1.35361405e+00 7.46228743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3187 3.4405 1.8967 3.9416 -178.1779 -143.2430 -147.6491 9.3127 -5.5210 7.9698 -21.8213 13.1137 8.7076 9.3127 -5.5210 7.9698 150.1961 179.8331 33.0545 -21.3638 17.7016 -11.5981 22.1574 18.6075 1.0370 19.6385 -13088.8131 -4988.2497 -981.5178 80.7510 -26.9265 -284.4086 125.3996 298.8216 126.7476 -3073.4345 -2108.5128 -1142.5855 178.7487 -40.2270 -75.2361 0 -1157.113658 7.015E-9 1.05E-5 -16.2235859,9.7497055,6.4738804,6.9237335,-4.1047012,5.9253224 C01 [X(C20H34O5)] 0.1253833 1.353614 0.7462287 @ -0.000018665 0.000005165 -0.000005550 -0.000008529 -0.000009883 -0.000015418 -0.000003408 0.000000506 -0.000002072 0.000005679 -0.000024070 -0.000017323 -0.000003921 -0.000016279 0.000002381 -0.000055707 -0.000024152 0.000007851 -0.000005256 0.000014136 -0.000000410 0.000049412 0.000050078 -0.000010276 0.000007167 0.000006975 0.000005808 -0.000011541 -0.000029973 -0.000015134 -0.000018222 -0.000008172 -0.000022138 0.000015803 0.000005788 0.000004626 0.000009156 -0.000001014 0.000005825 -0.000002360 -0.000006756 -0.000007775 -0.000002304 -0.000009990 0.000012042 -0.000007483 0.000000454 0.000001585 -0.000001841 -0.000001448 0.000001235 -0.000003173 0.000004424 -0.000003171 0.000004787 -0.000003564 -0.000001485 0.000005012 -0.000003935 0.000001029 -0.000005833 0.000013895 0.000009342 -0.000003887 -0.000003633 -0.000006506 0.000011859 -0.000011574 -0.000013246 0.000003119 0.000001303 0.000000255 -0.000000765 0.000039806 0.000015305 0.000009399 -0.000008348 0.000000865 0.000002425 0.000003516 0.000001013 -0.000003832 -0.000001567 0.000007817 -0.000009302 -0.000001862 0.000001559 0.000008293 0.000001221 0.000002235 0.000001146 0.000001286 0.000000903 0.000008853 0.000003622 0.000006340 0.000013050 0.000006809 0.000005388 -0.000002950 0.000003311 -0.000000561 0.000006022 -0.000021188 0.000019187 0.000006796 0.000012164 0.000019037 0.000000989 -0.000001348 0.000000763 0.000000849 0.000004100 0.000001839 0.000003660 0.000000201 0.000000405 0.000001301 0.000000774 -0.000002723 0.000001531 -0.000002338 0.000001814 0.000000366 0.000002138 -0.000001445 0.000000702 -0.000001509 0.000001871 0.000000990 0.000000420 -0.000000113 0.000001502 0.000003689 -0.000004581 -0.000002013 0.000001951 -0.000005131 -0.000001187 -0.000000189 -0.000000433 0.000000035 0.000000913 0.000000158 0.000001893 0.000002377 0.000004935 -0.000001454 0.000000386 -0.000001778 0.000001128 -0.000004288 -0.000003691 0.000001320 0.000000548 0.000000319 0.000000675 -0.000000751 0.000000997 -0.000005136 0.000000376 0.000002712 -0.000006065 0.000001932 0.000000106 0.000000024 -0.000000060 -0.000001287 -0.000000857 0.000000391 -0.000001441 0.000000233 0.000000829 -0.000002623 0.000000517 0.000002407 -0.000001235 320.2109999999998 AuxInfo=1/0/N:24,22,20,16,19,18,13,21,17,11,23,14,12,10,15,6,7,8,9,25,3,1,2,4,5/CRV:4.3,7.3,12.3,13.3,20.3,25.1/rA:59OOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s7;s11;s12;s3s14;s13;s15;s17;s16;s18;s19;s20;s21;s22;s4s5s23;s6;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000011081 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C20H34O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2109999999998 0 1 AuxInfo=1/0/N:24,22,20,16,19,18,13,21,17,11,23,14,12,10,15,6,7,8,9,25,3,1,2,4,5/CRV:4.3,7.3,12.3,13.3,20.3,25.1/rA:59OOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s7;s11;s12;s3s14;s13;s15;s17;s16;s18;s19;s20;s21;s22;s4s5s23;s6;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4935.inp" -scrdir="/scratch/" chk=000011081-Freq.chk nprocshared=12 mem=21GB #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 000011081 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 16 16 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000443 0.000097 0.076046 0.022536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.247974e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2250.3825382294 318 736 318 97 97 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 59 59 59 1.00e+00 60 F C20H34O5 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 0 0 320.2109999999998 AuxInfo=1/0/N:24,22,20,16,19,18,13,21,17,11,23,14,12,10,15,6,7,8,9,25,3,1,2,4,5/CRV:4.3,7.3,12.3,13.3,20.3,25.1/rA:59OOOOO1CCCCCCC3C3C3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s2s7;s8s9;s6;s7;s11;s12;s3s14;s13;s15;s17;s16;s18;s19;s20;s21;s22;s4s5s23;s6;s7;s8;s9;s10;s10;s11;s11;s12;s1;s2;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s3;s21;s21;s22;s22;s23;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2137994 0.1016172 0.0762121 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= 23871 NPrTT= 118968 LenC2= 19265 LenP2D= 57036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.52D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 304 304 304 304 304 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1156.49716985737 -1156.56597795036 -0.068808092985 -1156.95406422939 -0.388086279032 -1156.51834050963 0.435723719764 -1157.07621627768 -0.557875768049 -1157.10990025493 -0.033683977252 -1157.11319588272 -0.003295627795 -1157.11341376927 -0.000217886547 -1157.11342974995 -0.000015980678 -1157.11360986351 -0.000180113563 -1157.11361011213 -0.000000248622 -1157.11361025455 -0.000000142419 -1157.11361072610 -0.000000471546 -1157.11361089498 -0.000000168880 -1157.11361090093 -0.000000005947 -1157.11361090134 -0.000000000410 -1157.11361090140 -0.000000000066 -1157.11361090133 0.000000000071 -1157.11361090 18 1.151254787522e+03 -7.201112590400e+03 2.642361653747e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302894301. IVT= 328300 IEndB= 328300 NGot= 2818572288 MDV= 1531908708 LenX= 1531908708 LenY= 1531807143 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 2818571376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302583143. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 3.12D+02 6.56D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.09D+02 3.94D+00. 177 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.95D-01 4.87D-02. 177 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 8.28D-05 9.30D-04. 84 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 7.40D-09 7.86D-06. 4 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 3.05D-13 6.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 796 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.976 -10.383 242.167 6.252 -7.402 193.077 412.608 -17.009 365.836 14.251 0.116 351.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6668.100S 2017-04-16T23:31:40.000+02:00 -18.80821 -18.78328 -18.76463 -18.75416 -18.73845 -10.03434 -9.96643 -9.95027 -9.94103 -9.91363 -9.91204 -9.90625 -9.90518 -9.90508 -9.90423 -9.89553 -9.89068 -9.88906 -9.88827 -9.88762 -9.88685 -9.88672 -9.88535 -9.88384 -9.87640 -1.01272 -0.94688 -0.93227 -0.91893 -0.90780 -0.77054 -0.73404 -0.73047 -0.71291 -0.70668 -0.68454 -0.67199 -0.64936 -0.63301 -0.62058 -0.59256 -0.56947 -0.55673 -0.53881 -0.52277 -0.51035 -0.50986 -0.50773 -0.49916 -0.48402 -0.47362 -0.44964 -0.44193 -0.43801 -0.42745 -0.42360 -0.42302 -0.40982 -0.40804 -0.39841 -0.38697 -0.38550 -0.37911 -0.37603 -0.36921 -0.36479 -0.35495 -0.35178 -0.34704 -0.34637 -0.34387 -0.33520 -0.33074 -0.32435 -0.31868 -0.31170 -0.30896 -0.30718 -0.30570 -0.30341 -0.30082 -0.28827 -0.28746 -0.28496 -0.28207 -0.27766 -0.27568 -0.27246 -0.27098 -0.26916 -0.26261 -0.23985 -0.23084 -0.22784 -0.21389 -0.20568 -0.19877 -0.04882 -0.03697 -0.00821 0.02191 0.03722 0.05836 0.06569 0.07092 0.08066 0.08617 0.09044 0.09888 0.10221 0.10751 0.10982 0.11314 0.11358 0.12028 0.12221 0.12248 0.12867 0.13206 0.13372 0.13784 0.14153 0.14854 0.15175 0.15423 0.15687 0.15906 0.16206 0.16459 0.16512 0.17066 0.17485 0.17974 0.18225 0.18301 0.18412 0.18671 0.19105 0.19645 0.19690 0.20434 0.20670 0.20986 0.21658 0.21748 0.22152 0.22680 0.23123 0.23325 0.23851 0.23923 0.24662 0.25220 0.25637 0.27139 0.27668 0.27849 0.28126 0.28406 0.29008 0.29854 0.30058 0.30815 0.31255 0.31826 0.32544 0.33334 0.33568 0.34076 0.34718 0.34933 0.35291 0.35583 0.36383 0.36803 0.37313 0.37466 0.37864 0.38417 0.38825 0.39754 0.40198 0.40583 0.41013 0.41275 0.41555 0.42876 0.42880 0.43479 0.44159 0.44878 0.45571 0.46505 0.46978 0.47201 0.47974 0.48865 0.49185 0.49554 0.50222 0.51064 0.51382 0.51795 0.52779 0.53420 0.54646 0.55412 0.55876 0.56681 0.58061 0.60315 0.60783 0.61657 0.61863 0.62741 0.63710 0.64281 0.65328 0.66227 0.68061 0.69406 0.70942 0.71339 0.73803 0.74147 0.75875 0.78508 0.79930 0.81719 0.82542 0.83238 0.84063 0.85065 0.85839 0.86579 0.87831 0.88222 0.89444 0.90123 0.91379 0.92252 0.93267 0.93566 0.95159 0.96149 0.97494 0.98753 0.99453 1.00310 1.00949 1.01742 1.02026 1.03330 1.04264 1.05706 1.06592 1.06914 1.08468 1.08759 1.10304 1.10688 1.11658 1.12606 1.13528 1.15095 1.15447 1.16080 1.16786 1.18400 1.19139 1.19762 1.20143 1.21670 1.23161 1.23943 1.26623 1.30957 1.33041 1.33981 1.35639 1.35833 1.36679 1.39044 1.41840 1.42518 1.46179 1.49517 1.54787 1.59832 1.70355 1.72089 1.72286 1.75464 22.37661 22.39676 22.45161 22.48583 22.51196 22.56062 22.57446 22.57820 22.61140 22.62823 22.64925 22.65436 22.66425 22.67580 22.68242 22.68474 22.68859 22.70109 22.74811 22.75643 41.45785 41.48766 41.51986 41.53915 41.54616 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 58 59 O O O O O 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 H H H H -0.466188 -0.469203 -0.444365 -0.427779 -0.243292 -0.097241 -0.193190 -0.129884 -0.174576 -0.536851 -0.509285 -0.263281 -0.188448 -0.264907 -0.152928 -0.169960 -0.408085 -0.370338 -0.486421 -0.341322 -0.383582 -0.356662 -0.499267 -0.694824 0.201395 0.224266 0.261773 0.274473 0.237077 0.208488 0.251823 0.219012 0.203312 0.250272 0.347572 0.348754 0.223183 0.263400 0.184387 0.225226 0.209305 0.222614 0.184249 0.204066 0.202920 0.231561 0.190415 0.188012 0.335921 0.204260 0.223386 0.196218 0.193444 0.311357 0.245335 0.209394 0.210707 0.215626 0.368676 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O C C C C C C C C C C C C C C C C C C C C -0.118616 -0.120449 -0.108444 -0.059103 -0.243292 0.127025 0.068584 0.144589 0.062501 -0.076540 -0.086961 -0.013009 0.034735 -0.001507 0.031459 0.055266 0.023834 0.017977 -0.051940 0.037105 0.044065 0.033000 0.057425 -0.059098 0.201395 0.00000 -2.16474512e-01 -1.29258494e+00 8.28897054e-01 2.71976154e+02 -1.03830725e+01 2.42166855e+02 6.25182676e+00 -7.40201452e+00 1.93077387e+02 -7.5272 -4.4867 -0.0008 -0.0005 -0.0005 1.7899 6.6248 15.4169 18.7499 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.1788 14.7485 18.4496 30.4798 31.4511 38.8867 46.8303 54.1276 58.9837 67.9560 75.3114 98.1177 109.0888 114.6552 129.5033 135.0151 161.0664 164.6753 197.6677 202.2433 222.5294 229.7039 235.2985 256.0822 258.9230 275.6639 288.2806 303.8818 324.8142 331.7668 341.5456 358.6750 374.0060 404.0551 415.2387 439.2726 453.0924 461.2059 475.9112 501.1249 504.5990 521.0965 539.8737 583.4348 589.4171 637.2491 646.7554 679.6304 727.2062 746.6479 752.6952 757.3703 789.4013 816.6885 818.9872 831.1495 834.8213 857.7394 869.2349 886.6047 888.9461 908.5604 928.3742 937.2727 942.1911 948.8973 970.3687 974.4784 984.4493 994.6950 999.5342 1013.9668 1017.3846 1022.9827 1032.4686 1036.1292 1052.9645 1064.3224 1074.0979 1080.4168 1085.6416 1096.2481 1101.3329 1109.9643 1120.4557 1139.1945 1145.6575 1166.4452 1176.6626 1183.0545 1192.5619 1206.3993 1209.8918 1211.8802 1220.0555 1229.7508 1249.0328 1250.9047 1253.5061 1256.6774 1263.4396 1276.0134 1281.4908 1285.0398 1287.9117 1290.9772 1296.7260 1297.5318 1300.4750 1302.1419 1306.8715 1322.4397 1328.1184 1331.0865 1342.1362 1348.9752 1349.5797 1355.8766 1359.9398 1375.6175 1377.2283 1389.0883 1418.4014 1442.5068 1443.3441 1452.3102 1458.1727 1463.5907 1464.3930 1468.6366 1471.7535 1476.6387 1481.4543 1488.6346 1665.7223 1669.6487 1685.7159 2933.7701 2949.4211 2952.6671 2955.0829 2957.3308 2967.3803 2971.1759 2972.1163 2985.2158 2985.4590 2989.5453 2991.9053 2998.7085 3006.0681 3012.7626 3015.4318 3029.4146 3035.8703 3038.1750 3051.0734 3051.7685 3052.0441 3059.3559 3064.9308 3066.0053 3068.5079 3071.3274 3076.2816 3078.1312 3088.1017 3402.2216 3502.3601 3550.4508 3555.9674 4.7444 4.3288 5.4826 7.5123 6.1598 6.3887 1.7500 3.8981 3.9702 4.6178 3.2261 3.1875 3.4667 3.5293 2.0163 2.5159 3.7038 3.0005 4.1083 3.9367 2.7031 1.1143 4.1814 3.1845 2.4064 3.1897 4.1681 3.3978 1.2575 2.0406 1.1835 2.5195 3.4311 2.6642 2.6085 2.6900 2.8160 3.2688 3.2171 2.7447 1.9526 3.4285 2.9893 3.0746 3.4005 1.1328 1.3747 3.2695 1.0691 2.0796 2.2897 1.3864 2.4906 2.5417 2.4361 1.3638 2.4815 2.0366 2.5443 1.9263 2.7340 2.4194 2.2526 1.8662 4.0911 1.9262 1.1634 1.9036 1.1205 1.7136 2.2228 2.9043 2.8038 1.9939 2.6845 2.0415 2.0504 1.9862 2.3471 2.0982 1.8930 2.2498 1.8068 2.2221 2.5669 1.5444 1.6877 1.4934 1.2822 1.3344 1.5027 1.3094 1.2285 1.5392 1.3435 1.2941 1.2549 1.5041 1.3680 1.2749 1.2776 1.3102 1.2355 1.0656 1.3478 1.2157 1.2627 1.3686 1.3203 1.4216 1.3383 1.3736 1.3310 1.3688 1.3934 1.4488 1.4426 1.6083 1.5195 1.6402 1.6131 1.2175 1.1581 1.0970 1.0975 1.0965 1.0848 1.0758 1.0687 1.0965 1.0727 1.0427 1.0753 1.0904 7.7346 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1.3576 1.3156 1.4202 1.3467 1.4154 1.3832 1.4289 1.4788 1.5533 1.5481 1.7421 1.6558 1.8287 1.8027 1.3841 1.3727 1.3449 1.3471 1.3627 1.3590 1.3578 1.3503 1.3935 1.3690 1.3395 1.3905 1.4236 12.6442 11.0101 11.0523 5.4963 5.5335 5.4424 5.4875 5.4580 5.4954 5.5280 5.3933 5.5811 5.5637 5.7778 5.6201 5.6344 5.8631 5.7992 5.8146 5.9695 5.9387 5.9623 6.0346 5.9990 6.0271 6.0302 6.0743 6.0979 6.1058 6.1098 6.0772 6.0831 6.1231 7.2686 7.6876 7.9175 7.9413 0.0877 0.2955 0.1038 0.5349 0.6477 0.2378 0.0706 0.9297 0.6581 2.3527 0.6691 0.2678 0.9354 1.8270 0.3419 0.1166 1.2938 0.6882 2.4421 5.6206 1.2791 0.0089 1.4292 0.5859 6.3106 5.3237 2.7695 12.9188 132.4443 7.2302 107.0293 9.1622 34.1735 4.7447 11.5185 4.5777 8.9695 13.6396 11.7086 3.7575 33.1931 4.4539 8.5342 9.9051 7.9167 89.3447 150.9861 16.8023 10.4150 4.2418 7.4691 1.0728 2.3510 20.1485 9.9449 2.9408 10.0049 10.0842 3.9300 5.5682 12.0484 6.0578 32.4845 27.8769 62.4261 15.7995 37.0949 24.2289 59.0821 17.3201 20.6539 2.9695 19.5149 11.1053 167.3613 18.7343 27.8372 19.9794 17.2595 8.1987 31.2806 29.2186 11.2614 6.8361 5.5167 7.3198 28.7350 1.4620 1.8311 13.0010 1.0811 12.3467 23.9180 8.6775 9.5540 10.9715 21.0276 1.5988 6.5398 9.4770 6.3000 3.4305 0.0801 1.6789 6.4871 2.9702 7.9487 5.9771 18.0752 1.0092 7.7002 1.5673 3.5526 12.6614 1.4055 8.7977 6.3558 2.5155 5.4949 26.4982 19.0948 12.5648 48.0340 23.2001 33.4019 6.4191 13.9445 1.8958 0.1203 15.4239 0.8271 12.0948 2.5179 18.9354 195.0698 11.0939 1.1274 38.2773 17.2367 2.1099 35.7850 14.6545 87.3932 31.5373 39.1601 18.6505 53.8777 2.4399 15.2688 49.1966 0.6671 60.1199 7.0361 31.6647 14.5092 11.8854 29.1240 53.3276 22.2061 17.2301 6.6038 30.7910 94.4623 48.4069 31.1734 41.5982 20.5274 86.6371 14.7033 5.7074 4.8490 8 8 8 8 8 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 1 1 1 1 0.00 0.03 -0.02 0.03 0.06 -0.05 -0.03 -0.04 0.09 -0.09 -0.09 -0.01 -0.13 -0.09 0.02 -0.03 0.04 0.01 -0.01 0.06 0.00 -0.02 0.02 -0.01 0.01 0.04 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