Gaussian 09 GINC-KIMIK2124 CBGUSER 000092293 EM64L-G09RevD.01 20-Jun-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 248.19139999999987 0 1 AuxInfo=1/0/N:18,20,17,16,14,15,13,11,9,7,5,3,4,6,8,10,12,19,2,1/CRV:6.3,7.3,18.3,19.1/rA:54OO1CCCCCCCCCCC3CC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;;s13s14;s14;s16;s17;s1s2;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14024.inp" -scrdir="/scratch/" chk=000092293.chk nprocshared=8 mem=31GB #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 000092293 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 16 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 14 15 16 16 16 17 17 17 18 18 18 19 20 20 20 12 19 19 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 39 40 15 41 15 16 42 43 44 17 45 46 18 47 48 49 50 51 20 52 53 54 1.422 1.3674 1.2236 1.5311 1.5341 1.0972 1.0959 1.532 1.0943 1.0966 1.5323 1.0971 1.0972 1.5322 1.0975 1.0967 1.5327 1.0973 1.0952 1.5296 1.0971 1.097 1.5326 1.0967 1.0964 1.5224 1.0978 1.0965 1.503 1.0964 1.0968 1.0961 1.0952 1.3416 1.0862 1.5064 1.5332 1.0971 1.097 1.0885 1.531 1.0977 1.0974 1.5208 1.0965 1.0965 1.0947 1.0944 1.0945 1.4987 1.0936 1.0931 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 1 1 1 10 10 39 11 11 15 15 15 15 16 16 42 13 13 14 14 14 14 17 17 45 16 16 16 18 18 47 17 17 17 49 49 50 1 1 2 19 19 19 52 52 53 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 19 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 10 39 40 39 40 40 15 41 41 16 42 43 42 43 43 14 44 44 17 45 46 45 46 46 18 47 48 47 48 48 49 50 51 50 51 51 2 20 20 52 53 54 53 54 54 115.7926 113.3194 108.8786 109.8981 108.1006 110.2176 106.1494 113.3573 108.6558 109.623 108.8361 109.1125 107.0607 115.4925 108.9664 108.3264 108.4848 108.8689 106.3208 115.5479 108.5787 109.1836 108.0639 109.2002 105.8218 113.3443 108.1163 109.1062 108.9917 110.7754 106.2271 115.7158 108.5108 108.593 108.2114 109.0711 106.3412 112.7382 109.5191 110.1007 108.7374 108.6534 106.9127 113.7955 108.7441 110.713 108.5796 109.8005 104.7883 112.0392 109.0474 109.3596 108.5375 110.9621 106.7326 108.6788 109.6515 108.674 110.0437 110.5284 109.2411 123.8589 115.8592 120.2818 116.4856 107.7418 107.8103 108.7419 108.9686 106.6692 127.1935 118.2 114.5955 113.3583 109.4941 109.5799 108.5028 108.6932 107.0107 113.5091 109.3358 109.3022 108.8813 108.7456 106.8512 110.892 110.3718 110.8561 108.2019 108.243 108.1784 126.0671 109.8805 124.0525 109.3954 109.8566 109.7419 108.4957 108.6996 110.6201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 12 12 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 37 37 38 38 11 11 41 41 16 16 42 42 43 43 15 15 15 42 42 42 43 43 43 14 14 14 45 45 45 46 46 46 16 16 16 47 47 47 48 48 48 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 12 12 12 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 10 39 40 2 20 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 1 39 40 1 39 40 1 39 40 15 41 15 41 15 41 14 44 14 44 13 44 13 44 13 44 17 45 46 17 45 46 17 45 46 18 47 48 18 47 48 18 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 -179.9991 59.6767 -59.6678 -0.0046 179.9739 176.9143 -61.9553 54.7321 56.5852 177.7156 -65.597 -59.2889 61.8416 178.529 59.1046 -63.2584 -178.5268 179.8745 57.5114 -57.7569 -64.5174 173.1196 57.8512 176.9932 -61.4566 53.4721 55.9643 177.5144 -67.5569 -60.541 61.0092 175.9379 57.8846 178.824 -66.0575 -179.496 -58.5566 56.5619 -64.1944 56.7451 171.8635 -57.0542 64.752 179.9454 -178.8805 -57.0742 58.1192 66.4582 -171.7355 -56.5421 176.3258 55.1206 -62.1634 55.8813 -65.3238 177.3922 -60.6477 178.1472 60.8632 -61.3505 177.494 62.8812 176.6835 55.528 -59.0848 61.3976 -59.7579 -174.3708 59.2577 179.4312 -64.2002 -179.0935 -58.92 57.4486 -63.0703 57.1032 173.4718 179.1857 -60.7333 60.0098 -59.5671 60.5139 -178.743 54.4636 174.5446 -64.7123 -120.3254 59.5775 119.2044 -60.8927 2.2266 -177.8705 178.6229 -0.0986 -1.2759 -179.9974 2.5631 -178.6762 124.997 -56.2422 -120.2242 58.5366 -179.7907 -58.4861 58.5982 58.2994 179.6039 -63.3118 -57.6082 63.6963 -179.2194 178.906 -59.3155 57.3263 57.0463 178.8248 -64.5334 -58.9878 62.7908 179.4326 -59.7322 -179.6262 60.5324 178.2363 58.3423 -61.499 62.1577 -57.7362 -177.5776 177.526 58.5316 -63.2996 -2.495 -121.4894 116.6794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 324 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 15780 LenP2D= 47674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.55D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00166 0.00237 0.00328 0.00342 0.00343 0.00352 0.00361 0.00381 0.00410 0.00456 0.00539 0.00707 0.00801 0.00985 0.01520 0.01598 0.01840 0.02274 0.03077 0.03316 0.03368 0.03407 0.03455 0.03489 0.03540 0.03550 0.03615 0.03666 0.03785 0.04282 0.04368 0.04673 0.04730 0.04769 0.04790 0.04808 0.04818 0.04849 0.04877 0.04879 0.05112 0.05219 0.05306 0.05470 0.05535 0.05582 0.05686 0.06326 0.07241 0.07427 0.08306 0.08326 0.08362 0.08426 0.08444 0.08622 0.08664 0.08678 0.08759 0.08795 0.09458 0.10091 0.11073 0.12082 0.12238 0.12257 0.12309 0.12340 0.12451 0.12471 0.12508 0.12646 0.12967 0.13419 0.13689 0.14226 0.15966 0.15987 0.16006 0.16031 0.16074 0.16129 0.16218 0.16715 0.20617 0.21481 0.21856 0.21923 0.21927 0.21962 0.22003 0.22205 0.22270 0.22599 0.22659 0.22980 0.23952 0.24784 0.25219 0.25984 0.28652 0.29093 0.29156 0.29194 0.29301 0.29352 0.29417 0.29584 0.29721 0.29990 0.30315 0.30648 0.31638 0.32093 0.32353 0.33100 0.33901 0.33933 0.33958 0.33972 0.33984 0.33993 0.33997 0.34007 0.34021 0.34023 0.34033 0.34047 0.34053 0.34062 0.34065 0.34076 0.34077 0.34085 0.34097 0.34124 0.34135 0.34172 0.34235 0.34248 0.34304 0.34337 0.34377 0.34426 0.34449 0.34529 0.34699 0.34945 0.35263 0.38385 0.41756 0.51047 0.57788 0.90005 2.24065 RFO step: Lambda=-2.57938717D-09. 1 2 0.00095423 0.00000043 0.00000028 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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2.09747 2.09501 2.09078 2.08701 2.56893 2.08096 2.86868 2.91753 2.10130 2.10292 2.08413 2.92135 2.09605 2.09778 2.91797 2.09691 2.09660 2.09074 2.08940 2.09224 2.86016 2.07741 2.08558 2.08593 2.02172 1.99415 1.90354 1.89975 1.89652 1.91570 1.84856 1.96611 1.90391 1.91330 1.91489 1.90855 1.85369 2.00894 1.89772 1.89720 1.89312 1.90472 1.85617 1.99659 1.89955 1.90474 1.89391 1.91902 1.84372 1.99914 1.89527 1.91734 1.89446 1.90398 1.84744 2.01329 1.90145 1.90032 1.88685 1.90043 1.85511 1.97080 1.90894 1.92174 1.90468 1.89717 1.85696 1.96096 1.90631 1.92951 1.89738 1.90530 1.86146 1.97302 1.89319 1.90628 1.90820 1.91514 1.86478 1.86918 1.89284 1.88643 1.95652 1.97101 1.88534 2.18041 2.01845 2.08420 2.03490 1.89516 1.89202 1.89985 1.90116 1.82986 2.21747 2.05704 2.00865 1.96149 1.92318 1.90800 1.90093 1.91175 1.85544 1.97199 1.90862 1.90170 1.91282 1.91101 1.85394 1.93558 1.94604 1.93403 1.88857 1.87808 1.87900 2.14419 1.93131 2.20768 1.91274 1.92473 1.92045 1.91824 1.91733 1.87000 -3.07745 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1.16481 -3.09889 -0.97985 -3.08571 1.10479 -3.11299 1.06433 -1.02836 1.14312 -0.96275 -3.05543 3.12280 1.00888 -1.05031 -0.02238 -2.13630 2.08770 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.006790 0.000954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.296749e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 14 15 16 16 16 17 17 17 18 18 18 19 20 20 20 12 19 19 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 11 33 34 12 35 36 13 37 38 39 40 15 41 15 16 42 43 44 17 45 46 18 47 48 49 50 51 20 52 53 54 1.4954 1.4009 1.2522 1.546 1.5508 1.1098 1.1092 1.5458 1.1078 1.1105 1.5503 1.1099 1.1098 1.5511 1.1092 1.1097 1.5451 1.11 1.1071 1.5519 1.1084 1.1095 1.5571 1.1094 1.109 1.529 1.1067 1.1064 1.5167 1.1099 1.1086 1.1064 1.1044 1.3594 1.1012 1.518 1.5439 1.112 1.1128 1.1029 1.5459 1.1092 1.1101 1.5441 1.1096 1.1095 1.1064 1.1057 1.1072 1.5135 1.0993 1.1036 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 11 11 33 8 8 8 12 12 35 9 9 9 13 13 37 1 1 1 10 10 39 11 11 15 15 15 15 16 16 42 13 13 14 14 14 14 17 17 45 16 16 16 18 18 47 17 17 17 49 49 50 1 1 2 19 19 19 52 52 53 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 19 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 10 39 40 39 40 40 15 41 41 16 42 43 42 43 43 14 44 44 17 45 46 45 46 46 18 47 48 47 48 48 49 50 51 50 51 51 2 20 20 52 53 54 53 54 54 115.8356 114.2561 109.0637 108.8485 108.6618 109.7635 105.9147 112.6495 109.087 109.6239 109.7158 109.351 106.2085 115.1039 108.7302 108.7025 108.4687 109.132 106.3508 114.3965 108.8345 109.1343 108.5122 109.9526 105.6375 114.5404 108.592 109.8552 108.5443 109.0907 105.8509 115.3539 108.9452 108.8798 108.1095 108.8853 106.2901 112.92 109.3731 110.1082 109.1299 108.6995 106.3956 112.3523 109.2228 110.5534 108.7126 109.166 106.655 113.0445 108.4712 109.223 109.3314 109.7305 106.8441 107.0969 108.4485 108.086 112.0989 112.9317 108.0232 124.9301 115.6468 119.4159 116.5894 108.5852 108.4042 108.8541 108.9286 104.8438 127.0505 117.8608 115.0877 112.3873 110.1879 109.3207 108.915 109.5355 106.3096 112.9852 109.3561 108.96 109.5966 109.4932 106.2232 110.9012 111.5003 110.8117 108.2067 107.6066 107.658 122.8535 110.6554 126.4907 109.5919 110.2762 110.0356 109.9046 109.8581 107.1434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 12 12 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 37 37 38 38 11 11 41 41 16 16 42 42 43 43 15 15 15 42 42 42 43 43 43 14 14 14 45 45 45 46 46 46 16 16 16 47 47 47 48 48 48 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 12 12 12 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 10 39 40 2 20 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 13 37 38 13 37 38 13 37 38 1 39 40 1 39 40 1 39 40 15 41 15 41 15 41 14 44 14 44 13 44 13 44 13 44 17 45 46 17 45 46 17 45 46 18 47 48 18 47 48 18 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 -176.2753 62.5579 -54.3182 -0.2239 179.5843 175.1688 -62.7446 53.1657 53.363 175.4495 -68.6401 -61.7576 60.329 176.2393 55.0402 -66.8473 177.7728 177.0665 55.179 -60.2009 -67.5365 170.5759 55.196 176.4851 -61.9767 52.8452 54.7542 176.2924 -68.8857 -61.3577 60.1805 175.0024 59.3531 -179.1499 -63.8181 -178.6182 -57.1212 58.2106 -63.1495 58.3475 173.6794 -60.5568 61.2002 176.7196 177.7282 -60.5149 55.0046 62.6429 -175.6002 -60.0807 -179.8317 58.4437 -58.1311 58.6451 -63.0794 -179.6543 -56.2502 -177.9747 65.4505 -58.5711 -179.2845 63.6568 179.2235 58.51 -58.5487 64.1497 -56.5638 -173.6225 68.1812 -170.3944 -54.2892 -169.9573 -48.5329 67.5723 -54.3106 67.1138 -176.781 -175.8657 -57.035 65.2662 -54.8588 63.9719 -173.7269 61.1234 179.9541 -57.7447 -114.7471 64.2651 124.3152 -56.6726 7.4397 -173.5481 178.8224 -0.788 -0.1554 -179.7657 3.9658 -176.4145 127.3031 -53.0772 -119.3228 60.2969 -177.186 -55.5184 60.9675 59.6156 -178.7168 -62.231 -54.1686 67.499 -176.0151 -177.3303 -54.9759 60.7325 60.2795 -177.3661 -61.6577 -55.606 66.7484 -177.5432 -56.1211 -176.7782 63.3207 -178.3409 61.002 -58.8991 65.516 -55.141 -175.0421 178.9652 57.8512 -60.1315 -1.2352 -122.3492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:18,20,17,16,14,15,13,11,9,7,5,3,4,6,8,10,12,19,2,1/CRV:6.3,7.3,18.3,19.1/rA:54OO1CCCCCCCCCCC3CC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;;s13s14;s14;s16;s17;s1s2;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2499826 0.2174079 0.1514591 -9.89218 -9.89100 -9.88586 -9.88436 -9.88382 -9.88238 -9.88225 -9.88183 -9.88068 -9.87994 -9.87963 -9.87873 -9.87767 -9.87399 -9.87278 -1.02887 -0.94857 -0.74461 -0.73791 -0.72651 -0.71272 -0.69763 -0.68193 -0.66361 -0.63997 -0.61980 -0.59360 -0.57297 -0.55597 -0.52746 -0.51951 -0.51676 -0.50388 -0.48806 -0.47534 -0.45291 -0.43617 -0.42412 -0.42009 -0.41503 -0.40968 -0.40597 -0.39783 -0.38963 -0.38427 -0.37801 -0.37000 -0.36759 -0.36330 -0.36028 -0.35662 -0.34329 -0.33814 -0.33257 -0.32971 -0.32155 -0.31251 -0.31013 -0.30692 -0.30157 -0.29695 -0.29470 -0.28364 -0.27961 -0.27721 -0.27563 -0.27489 -0.26974 -0.26428 -0.26070 -0.25816 -0.25597 -0.22482 -0.20193 -0.03417 0.00007 0.05284 0.06608 0.07812 0.08427 0.09500 0.09951 0.10324 0.10672 0.11037 0.11702 0.12406 0.12885 0.12943 0.13486 0.14097 0.14471 0.14712 0.15082 0.15378 0.15893 0.16204 0.16589 0.16737 0.17093 0.17368 0.17731 0.17921 0.18060 0.18435 0.18765 0.18880 0.19403 0.19643 0.19741 0.19905 0.20546 0.20726 0.20950 0.21281 0.21444 0.21981 0.22556 0.23162 0.23340 0.23753 0.23770 0.24322 0.25083 0.25179 0.25757 0.26043 0.26698 0.27380 0.27531 0.28110 0.28867 0.29001 0.29655 0.30318 0.30959 0.31324 0.31872 0.32662 0.32939 0.33612 0.34122 0.34490 0.34762 0.34876 0.35979 0.36132 0.36875 0.37447 0.38430 0.38974 0.40594 0.41776 0.42369 0.42546 0.43088 0.43534 0.44330 0.45276 0.45738 0.46278 0.47269 0.47798 0.48563 0.48737 0.49979 0.50115 0.50506 0.52235 0.52885 0.53536 0.53659 0.56310 0.56513 0.57591 0.58623 0.61341 0.63593 0.64901 0.65371 0.65964 0.67438 0.68131 0.69472 0.70494 0.77577 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-0.36706 -0.12693 -0.28039 0.16643 -0.01940 -0.01090 0.02831 0.06040 -0.05465 -0.03943 -0.03912 -0.07488 0.02111 0.00084 0.00415 0.00118 -0.00477 -0.00176 0.00139 0.00100 0.01199 -0.00105 -0.00547 0.00256 0.00144 0.00572 0.00278 0.00134 -0.00154 0.00353 -0.00305 0.00075 0.00006 0.00000 0.00127 0.00057 0.00402 0.00022 0.00018 0.00044 0.00010 0.00004 0.00005 -0.00006 -0.00019 -0.00080 0.00000 -0.00004 0.00008 0.00002 0.00005 -0.00019 -0.01102 -0.00632 -0.00043 0.00099 0.00130 -0.00330 0.00220 0.00764 0.00719 0.00875 -0.01027 0.00797 -0.01102 -0.00667 -0.00314 -0.01210 0.02123 -0.00400 -0.00283 0.00366 0.03984 0.05305 0.01748 -0.01526 0.05958 -0.00630 0.04668 0.01969 -0.02428 -0.01003 0.04733 0.00376 0.03332 -0.02634 -0.00988 0.06775 0.05974 0.01187 0.03773 -0.08509 -0.00727 -0.04561 0.01280 -0.01068 -0.01330 0.01124 0.01539 -0.00092 -0.01059 0.00880 0.00184 0.01848 0.00560 -0.00605 -0.00482 0.00645 0.01303 0.05242 -0.00446 -0.25259 0.01327 -0.56353 0.08532 -0.26219 -0.35756 0.18473 -0.40328 -0.52488 -0.63965 0.00690 -0.07780 0.13888 -0.12897 0.24400 0.21427 0.50666 0.27533 0.06309 0.10620 0.35678 0.57457 0.01444 -0.20763 0.05312 0.20875 0.28232 -0.55006 -0.21358 -0.13637 -0.78627 -0.38657 -0.53810 -0.57091 -0.01321 0.33479 -0.05406 0.00029 -0.82516 0.13366 -0.22843 0.00844 0.30850 -0.29205 0.45767 0.17254 0.20910 -0.26589 -0.32322 0.00869 -0.09587 -0.31579 -0.23140 0.12118 0.06192 0.04770 0.02596 0.03396 -0.08693 0.10291 -0.09667 -0.16166 0.00756 -0.00260 -0.10810 -0.12679 -0.19275 0.17245 0.01595 0.06492 -0.04665 0.02963 0.00113 -0.06072 -0.06736 -0.00706 -0.13858 0.11276 -0.09906 0.26676 0.20000 0.30425 0.05179 0.02213 -0.03983 0.12383 0.03837 0.10279 0.03313 0.24574 -0.07937 0.06304 -0.00880 -0.02470 0.05715 -0.05243 -0.25845 0.18938 -0.02254 0.42503 -0.65434 0.13179 0.14239 -0.04058 0.04908 -0.18485 0.23398 0.11635 -0.11401 0.08667 0.09530 0.19068 -0.13539 0.11534 -0.08783 -0.04208 -0.85641 0.25124 -0.19058 -0.08904 -0.50375 0.37665 0.12979 0.40061 0.30340 -0.10959 -0.32140 -0.01174 0.10154 0.14260 0.27291 0.55015 0.27480 -0.53893 0.09215 -0.40516 -0.20107 -0.44302 -0.50522 0.32792 0.41718 0.80398 0.56394 -0.33274 -0.42722 0.40231 0.39605 0.06110 0.44952 0.76296 0.10286 -0.39925 -1.36502 0.56990 0.76731 -0.41243 0.18814 0.48056 -0.11493 0.40535 -0.22644 -0.07888 -0.01215 -0.08773 -0.12010 0.16911 0.15596 -0.01714 0.12051 -0.11817 -0.00618 -0.02274 -0.00833 0.01143 0.00753 -0.02080 -0.01820 -0.12841 0.02973 0.04524 -0.00775 -0.01186 -0.03738 -0.01397 -0.00785 0.00651 -0.02029 0.00067 -0.00736 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 -0.1684 0.7940 2.1999 2.3448 -120.8621 -127.9363 -132.8839 2.1068 1.1341 -7.6692 6.3653 -0.7089 -5.6565 2.1068 1.1341 -7.6692 29.7926 1.1645 9.7915 -8.6560 -5.4476 -15.4341 -10.2256 19.8546 28.3455 -2.3804 -5125.4093 -4163.4960 -1569.8632 -85.5510 -91.6198 -37.6500 -59.2749 -10.1751 -55.2565 -1557.7771 -1106.0523 -1053.8433 -1.2833 34.3980 17.4504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:18,20,17,16,14,15,13,11,9,7,5,3,4,6,8,10,12,19,2,1/CRV:6.3,7.3,18.3,19.1/rA:54OO1CCCCCCCCCCC3CC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;;s13s14;s14;s16;s17;s1s2;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2687233 0.2069612 0.1527301 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= 259 260 260 260 260 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 17766 NPrTT= 87258 LenC2= 15813 LenP2D= 47721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.72D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -854.976184529181 -855.080809160398 -0.104624631217 -855.427798902115 -0.346989741717 -854.169002749654 1.258796152460 -855.434674440384 -1.265671690730 -855.573581855169 -0.138907414786 -855.574455969980 -0.000874114811 -855.574842638973 -0.000386668993 -855.574879817986 -0.000037179013 -855.574886744100 -0.000006926114 -855.575265317647 -0.000378573547 -855.575265772902 -0.000000455255 -855.575265637255 0.000000135647 -855.575265861811 -0.000000224556 -855.575265875551 -0.000000013740 -855.575265875731 -0.000000000180 -855.575265875755 -0.000000000025 -855.575265875757 -0.000000000001 -855.575265876 18 8.521605831410e+02 -5.249333168256e+03 1.911817482708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645383. IVT= 237882 IEndB= 237882 NGot= 4160749568 MDV= 3510836606 LenX= 3510836606 LenY= 3510764341 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.62537024e-02 3.12364692e-01 8.65508482e-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 8 8 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 0.017213374 0.012465994 0.011017612 -0.026274284 -0.024031010 -0.026879502 -0.000660659 0.000245211 0.004650820 0.002376119 -0.003560709 -0.002678745 -0.002470518 0.000048231 -0.001388664 -0.003039066 -0.000654390 -0.001994031 -0.003417753 -0.002983692 -0.001455210 -0.001288649 0.000871137 0.001351504 -0.000145673 0.000704330 0.002627418 0.006976542 0.002022893 0.003850656 0.003361572 -0.001000820 -0.000617392 -0.030231281 -0.010348677 0.012269461 -0.005146253 -0.000415561 -0.007425248 0.000823094 -0.004565417 -0.004078993 0.006915685 0.004509149 0.008610198 -0.001661691 0.001134227 0.001260241 -0.001976674 0.003782485 -0.000380644 0.001554986 -0.002034777 0.001074700 0.032933831 0.020742225 0.005934937 0.005491305 -0.000257707 -0.006059161 -0.006530241 -0.004986974 0.001399769 0.001859864 -0.002160845 -0.007258175 0.007177885 0.005223215 -0.001065214 -0.000834813 0.003452875 0.007882951 -0.002765808 0.000895106 0.007689636 -0.006814767 0.002138396 -0.004390977 -0.006433044 -0.004021686 0.001611596 -0.000413206 -0.001696032 -0.008406000 -0.000991393 0.007946879 0.000804354 0.007157803 0.000539954 0.002494806 -0.000321535 0.000755360 0.007424387 0.000455979 -0.008043891 -0.000368060 -0.006758660 -0.000810728 -0.004647140 0.002031086 -0.007587994 -0.000887106 0.005173967 -0.003468165 0.003226009 -0.001417137 0.007135026 -0.001081530 0.000926816 -0.001498247 -0.009298856 -0.001000975 0.007154650 0.001431816 -0.001550967 -0.006855890 -0.004020442 -0.005467998 -0.000811930 -0.006186071 0.004305880 -0.008737863 0.000615771 0.005905863 0.007632843 0.000398662 -0.001092233 0.003760308 0.008753039 -0.004849006 0.007905724 -0.000920804 -0.004745941 -0.006255822 0.000502492 0.001500368 -0.002539681 -0.007648335 0.004091365 0.007341565 -0.001452544 -0.002964340 0.003743678 0.007087452 -0.003530684 -0.006519513 0.001368604 0.006124678 -0.001204343 0.004366068 0.003210443 -0.003381036 -0.006327287 0.001034041 -0.000518982 -0.004351603 0.004306065 0.002110619 0.006689760 0.001886639 0.006690300 0.004873016 0.032933831 0.007080204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -855.588036678017 -855.588049336689 -0.000012658672 -855.588456155895 -0.000406819206 -855.588455780679 0.000000375216 -855.588456629598 -0.000000848919 -855.588456788595 -0.000000158997 -855.588456864290 -0.000000075695 -855.588456869218 -0.000000004928 -855.588456869261 -0.000000000043 -855.588456869285 -0.000000000024 -855.588456869 10 8.509230894642e+02 -5.239413714753e+03 1.907717311245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645383. IVT= 237882 IEndB= 237882 NGot= 4160749568 MDV= 3510836606 LenX= 3510836606 LenY= 3510764341 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -18.801062 -18.757229 -10.026934 -9.949662 -9.905703 -9.898068 -9.896972 -9.891671 -9.890677 -9.889901 -9.888719 -9.888026 -9.887421 -9.885010 -9.884975 -9.884923 -9.884051 -9.883949 -9.879297 -9.877075 -1.002010 -0.924980 -0.737934 -0.731389 -0.719880 -0.705553 -0.690719 -0.677290 -0.659456 -0.635683 -0.614703 -0.589398 -0.568753 -0.552100 -0.525360 -0.517763 -0.507987 -0.502339 -0.486519 -0.471939 -0.440422 -0.433023 -0.418051 -0.413951 -0.409263 -0.404486 -0.399819 -0.395411 -0.386566 -0.379575 -0.374610 -0.366269 -0.364790 -0.360122 -0.359574 -0.356260 -0.340243 -0.335947 -0.329851 -0.325649 -0.319484 -0.309681 -0.307619 -0.304861 -0.300832 -0.297279 -0.295207 -0.283809 -0.279340 -0.278626 -0.276109 -0.274259 -0.268960 -0.264517 -0.261296 -0.258686 -0.252874 -0.223166 -0.201871 -0.042699 -0.006187 0.043728 0.058202 0.073645 0.077325 0.090447 0.096449 0.100530 0.101587 0.105303 0.113624 0.118731 0.121577 0.123726 0.130486 0.135859 0.138620 0.140625 0.145792 0.148907 0.155613 0.157410 0.160029 0.162128 0.163717 0.171582 0.173389 0.175444 0.176273 0.178057 0.179521 0.183769 0.188688 0.189453 0.191773 0.193311 0.201075 0.202077 0.204793 0.206561 0.210225 0.213705 0.219948 0.223980 0.227773 0.231206 0.234686 0.236860 0.240822 0.248945 0.253981 0.259497 0.262787 0.266876 0.274794 0.275739 0.281638 0.290851 0.295548 0.302563 0.305858 0.316838 0.319242 0.322638 0.328736 0.334428 0.338367 0.340684 0.346549 0.347774 0.358970 0.363032 0.367902 0.369899 0.374756 0.385117 0.399731 0.410574 0.419076 0.424473 0.426302 0.434281 0.442479 0.445816 0.451085 0.451997 0.456358 0.469583 0.475404 0.481838 0.490383 0.492071 0.497677 0.505312 0.513842 0.521105 0.527921 0.552278 0.562139 0.573527 0.579741 0.610542 0.635364 0.643472 0.653432 0.663212 0.666426 0.685217 0.693835 0.705884 0.769179 0.776179 0.822300 0.833693 0.848267 0.868682 0.879707 0.885904 0.891714 0.907042 0.914673 0.933280 0.941271 0.965519 0.968467 0.981415 0.988407 0.996693 1.001326 1.013370 1.021250 1.029443 1.037930 1.052474 1.059985 1.075499 1.082374 1.087244 1.089327 1.098733 1.105100 1.115652 1.129204 1.139381 1.140117 1.151808 1.160037 1.171196 1.186968 1.188147 1.202842 1.214077 1.230708 1.256503 1.281381 1.288774 1.298333 1.313398 1.328329 1.346604 1.375059 1.384030 1.402837 1.451081 1.472552 1.496625 1.636517 1.727245 22.373066 22.430054 22.480929 22.516440 22.550092 22.555891 22.599794 22.614642 22.618022 22.635986 22.654847 22.667676 22.673014 22.679813 22.682827 22.690315 22.694328 22.745187 41.508494 41.525968 29.115949 29.117303 15.958273 15.959048 15.954717 15.957314 15.958583 15.957764 15.956381 15.958191 15.957754 15.956417 15.958728 15.958126 15.958505 15.958046 15.958807 15.958008 15.958228 15.957481 2.487009 2.817360 1.340757 1.379486 1.354979 1.412496 1.460806 1.429509 1.436433 1.482956 1.488948 1.468880 1.433490 1.379459 1.372069 1.222455 1.749827 1.305746 1.251322 1.170550 1.119176 1.544986 0.981523 0.842313 1.173962 1.155893 1.415317 1.099985 1.151135 1.055829 1.091953 1.305963 0.971546 1.107284 1.180434 1.163526 1.188242 1.207867 1.293326 1.343616 1.242750 1.327971 1.152124 1.600660 1.402604 1.232619 1.225034 1.301418 1.182694 1.240284 1.238958 1.101973 1.311656 1.227888 1.256100 1.286581 2.215533 2.432688 1.169975 2.250698 1.348356 1.709379 1.158956 0.938896 1.133113 1.041190 1.031913 1.036022 1.147174 1.098530 1.116709 1.040732 1.106952 1.214663 1.221789 1.066288 0.993863 1.175799 1.139751 1.082820 1.237391 1.113388 1.228236 1.144822 1.244991 1.180709 1.233377 1.194233 1.208193 1.296113 1.273307 1.272723 1.267504 1.390404 1.215552 1.325509 1.253374 1.216364 1.247900 1.466322 1.386934 1.130459 1.249350 1.334149 1.404604 1.394218 1.444453 1.317562 1.407491 1.393832 1.287053 1.423121 1.447017 1.513484 1.425184 1.144575 1.256122 1.196934 1.302468 1.321403 1.450315 1.519890 1.436952 1.372415 1.393896 1.647329 1.720786 1.565180 1.464102 1.636014 1.616078 1.587445 1.693968 1.677003 1.867577 2.083392 1.764726 1.869729 1.849084 1.710479 1.798099 2.092143 1.502712 2.373081 2.354224 2.143245 2.340364 2.171408 2.268865 2.207091 2.143780 2.351875 2.208983 3.090524 2.472432 1.772018 2.311436 2.240319 1.767696 2.295112 1.984392 1.872836 2.091724 1.979875 1.943463 2.092902 2.112359 1.968980 1.833331 2.606156 2.228549 1.995443 2.759435 2.677738 2.716114 2.961914 3.012791 2.990712 2.933208 2.882744 2.802811 3.021998 2.974802 3.042898 2.862623 2.913156 2.990502 3.053572 3.032468 2.911863 2.924727 2.931323 2.890898 2.849249 2.646137 2.615474 2.654906 2.661369 2.610664 2.622278 2.601817 2.649161 2.657998 2.634261 2.662032 2.734817 2.777022 2.615160 2.713295 2.668459 2.629049 2.649792 2.713026 2.765905 2.730107 2.744523 2.779589 2.732911 2.787412 2.773750 2.776574 2.745094 2.776530 2.829729 2.793120 2.826725 5.096112 5.170943 57.404892 57.406381 57.414831 57.414227 57.410983 57.412730 57.407812 57.400891 57.394944 57.402079 57.394861 57.384622 57.387993 57.380814 57.374175 57.380648 57.368456 57.389273 105.849782 105.843880 8.509230894642D+02 PT11034.800S 2017-06-20T03:49:03.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13231 0.85934 0.94925 0.87007 1.10312 1.23181 1.12447 0.25502 0.42026 0.27325 1.13249 0.85920 0.97547 0.84172 1.21496 1.04754 1.13503 0.37897 0.33720 0.30540 1.17426 0.81422 0.72360 0.61718 0.89110 0.87810 0.90591 0.12743 0.08363 0.17532 1.17425 0.81423 0.72521 0.59846 0.90075 0.87549 0.90397 0.14519 0.07407 0.18398 1.17427 0.81419 0.72336 0.62449 0.89013 0.86201 0.91748 0.15048 0.07689 0.19332 1.17426 0.81421 0.72281 0.61914 0.89081 0.87579 0.90921 0.12343 0.09801 0.17231 1.17425 0.81423 0.72438 0.61386 0.89759 0.89962 0.87970 0.10947 0.14796 0.11155 1.17426 0.81423 0.72317 0.62115 0.85810 0.90730 0.90915 0.06101 0.16518 0.18215 1.17427 0.81423 0.72602 0.60839 0.89207 0.89771 0.88165 0.14321 0.15777 0.10721 1.17423 0.81420 0.72399 0.61933 0.89548 0.92672 0.86568 0.12392 0.18338 0.09277 1.17424 0.81415 0.72354 0.65843 0.87410 0.90729 0.90670 0.09943 0.16919 0.17680 1.17431 0.81422 0.74750 0.58831 0.76263 0.92229 0.94349 0.05165 0.18400 0.09834 1.17441 0.81404 0.75401 0.46968 0.85357 0.92085 0.82756 0.10538 0.11548 0.13280 1.17424 0.81419 0.72710 0.61823 0.89132 0.89245 0.90640 0.09425 0.13616 0.15412 1.17444 0.81408 0.75367 0.49544 0.85120 0.91841 0.82549 0.13778 0.11194 0.15183 1.17426 0.81422 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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 O O 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 -0.218897 -0.227975 -0.390748 -0.395596 -0.426627 -0.399980 -0.372612 -0.415682 -0.402523 -0.419702 -0.503847 -0.286727 -0.167774 -0.408441 -0.234270 -0.344052 -0.363634 -0.695208 0.262294 -0.764804 0.192114 0.209375 0.215666 0.203202 0.199119 0.199203 0.200480 0.200515 0.191170 0.225962 0.209060 0.204111 0.210010 0.207270 0.216785 0.218509 0.209173 0.203856 0.226833 0.235894 0.244183 0.202193 0.203310 0.214320 0.191970 0.183947 0.194354 0.193087 0.216640 0.215955 0.207443 0.243741 0.243461 0.243893 0.00000 -9.89807 -9.89697 -9.89167 -9.89068 -9.88990 -9.88872 -9.88803 -9.88742 -9.88501 -9.88497 -9.88492 -9.88405 -9.88395 -9.87930 -9.87707 -1.00201 -0.92498 -0.73793 -0.73139 -0.71988 -0.70555 -0.69072 -0.67729 -0.65946 -0.63568 -0.61470 -0.58940 -0.56875 -0.55210 -0.52536 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13243 0.85927 0.95246 0.89696 1.07890 1.22699 1.10371 0.28879 0.44340 0.28282 1.13254 0.85916 0.97700 0.85700 1.19293 1.02954 1.15200 0.36956 0.34299 0.33677 1.17431 0.81424 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0.13825 0.13380 0.12759 1.17430 0.81423 0.72466 0.61508 0.87861 0.88570 0.89072 0.10165 0.11944 0.14173 1.17431 0.81425 0.72306 0.61505 0.87503 0.88495 0.88929 0.09947 0.11676 0.15903 1.17425 0.81435 0.72323 0.69899 0.89969 0.89012 0.91140 0.19725 0.17426 0.21174 1.17469 0.81405 0.81371 0.22127 0.87274 0.76601 0.78288 0.05995 0.12810 0.08318 1.17417 0.81430 0.72590 0.72458 0.86889 0.92366 0.95303 0.15459 0.19902 0.21343 0.51415 0.29820 0.51497 0.28509 0.51720 0.26747 0.51355 0.28995 0.51426 0.29153 0.51429 0.29168 0.51412 0.28962 0.51505 0.28806 0.51415 0.30072 0.51479 0.26583 0.51392 0.28053 0.51388 0.28523 0.51430 0.28420 0.51567 0.28028 0.51247 0.27253 0.51341 0.27239 0.51161 0.28441 0.51318 0.29118 0.51320 0.25844 0.51435 0.24610 0.51757 0.24946 0.50996 0.29036 0.50924 0.29188 0.51573 0.27901 0.51317 0.28963 0.51294 0.30340 0.51404 0.29770 0.51399 0.29592 0.50939 0.26337 0.51159 0.27619 0.51170 0.29059 0.50560 0.24941 0.50315 0.25214 0.50351 0.24791 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 O O 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 -0.265725 -0.249502 -0.380020 -0.388875 -0.410191 -0.388724 -0.366460 -0.409790 -0.393652 -0.406847 -0.481516 -0.273123 -0.161838 -0.402391 -0.226046 -0.346128 -0.351185 -0.695286 0.283412 -0.751578 0.187645 0.199946 0.215326 0.196496 0.194207 0.194024 0.196263 0.196893 0.185128 0.219375 0.205550 0.200890 0.201495 0.204054 0.215002 0.214199 0.203984 0.195639 0.228360 0.239549 0.232974 0.199676 0.198874 0.205259 0.197204 0.183663 0.188257 0.190089 0.227241 0.212221 0.197709 0.244984 0.244714 0.248579 0.00000 -1.05818878e-02 3.13111532e-01 8.42812311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0269 0.7959 2.1422 2.2854 -120.0652 -129.3848 -132.0429 1.7133 0.3337 -7.2624 7.0991 -2.2205 -4.8786 1.7133 0.3337 -7.2624 34.8814 -1.1895 0.6235 -9.4834 -9.0457 -20.5727 -7.0104 17.0578 28.4959 -1.4705 -5406.5259 -3851.9989 -1569.5853 10.3338 -118.2889 71.5676 -13.6758 -29.3352 -20.7443 -1549.7752 -1146.8999 -990.7691 14.7034 28.5064 45.2927 0 -855.5884569 7.659E-9 3.765E-6 5.2780085,-1.6508931,-3.6271154,1.2738264,0.2480934,-5.3993967 C01 [X(C18H34O2)] -0.0105819 0.3131115 0.8428123 @ -0.000012402 -0.000003722 0.000010058 -0.000000554 0.000000421 0.000007746 0.000001536 -0.000000346 0.000002548 -0.000000156 0.000002953 -0.000000871 0.000000986 -0.000000422 -0.000002602 -0.000002524 0.000000659 0.000004077 0.000000310 -0.000000460 -0.000003786 0.000000159 0.000000272 0.000006167 -0.000001790 -0.000002614 -0.000005037 -0.000004345 0.000001862 0.000003915 0.000002996 -0.000003897 -0.000003459 0.000016139 0.000003413 0.000003429 -0.000000491 -0.000006888 -0.000010511 -0.000004313 -0.000000806 -0.000005861 -0.000000646 0.000002269 0.000001800 0.000001783 0.000001131 -0.000004396 0.000001664 0.000000665 -0.000003983 -0.000003012 0.000005205 0.000003186 0.000006765 -0.000007388 -0.000003302 -0.000000814 -0.000011280 0.000006088 -0.000000737 0.000000161 0.000001118 0.000000549 -0.000002013 0.000000059 -0.000000839 0.000001123 0.000001121 -0.000002362 0.000002667 0.000000820 0.000000030 0.000001830 -0.000003165 -0.000000737 -0.000001450 -0.000003153 -0.000000288 0.000001877 0.000002449 -0.000000087 0.000001079 0.000004874 -0.000001348 -0.000000035 -0.000006256 0.000000290 0.000000241 -0.000003632 -0.000000897 0.000004961 0.000003811 -0.000001121 0.000003382 0.000007825 0.000001302 -0.000005137 -0.000003606 0.000001344 -0.000003957 -0.000000522 0.000000874 0.000004731 0.000004125 0.000000261 0.000002773 0.000003130 0.000000671 -0.000005396 -0.000004145 0.000000956 -0.000002101 -0.000007107 -0.000002256 -0.000001994 0.000006475 0.000000600 -0.000001169 0.000003054 0.000002968 0.000000771 -0.000001729 0.000001670 0.000002307 -0.000006148 -0.000000174 0.000003344 -0.000004947 -0.000000510 -0.000000262 -0.000008216 -0.000000196 0.000000160 -0.000001080 0.000000045 -0.000001694 -0.000001522 -0.000000124 0.000003378 -0.000001499 -0.000003119 0.000003532 -0.000002114 -0.000000301 0.000002069 0.000004310 0.000000894 0.000004909 0.000000239 -0.000000448 -0.000000226 -0.000001083 0.000001807 -0.000004375 0.000005000 0.000000159 0.000002358 0.000006368 -0.000000167 0.000001126 -0.000000058 248.19139999999987 AuxInfo=1/0/N:18,20,17,16,14,15,13,11,9,7,5,3,4,6,8,10,12,19,2,1/CRV:6.3,7.3,18.3,19.1/rA:54OO1CCCCCCCCCCC3CC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;;s13s14;s14;s16;s17;s1s2;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000092293 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C18H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:18,20,17,16,14,15,13,11,9,7,5,3,4,6,8,10,12,19,2,1/CRV:6.3,7.3,18.3,19.1/rA:54OO1CCCCCCCCCCC3CC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;;s13s14;s14;s16;s17;s1s2;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7201.inp" -scrdir="/scratch/" chk=000092293-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 000092293 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 16 16 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 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 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 (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| 0.000520 0.000097 0.073709 0.023557 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.229410e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1625.1848080559 268 616 268 79 79 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 54 54 54 1.00e+00 60 F C18H34O2 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 0 248.19139999999987 AuxInfo=1/0/N:18,20,17,16,14,15,13,11,9,7,5,3,4,6,8,10,12,19,2,1/CRV:6.3,7.3,18.3,19.1/rA:54OO1CCCCCCCCCCC3CC3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s11;;s13s14;s14;s16;s17;s1s2;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2687233 0.2069612 0.1527301 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= 17766 NPrTT= 87258 LenC2= 15813 LenP2D= 47721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.72D-03 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 261 261 261 261 261 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -855.024285942995 -855.086680799644 -0.062394856649 -855.405747493359 -0.319066693715 -853.884573862962 1.521173630397 -855.420956030248 -1.536382167286 -855.585388333619 -0.164432303372 -855.586827723930 -0.001439390311 -855.587991397340 -0.001163673410 -855.588047470421 -0.000056073080 -855.588057582314 -0.000010111893 -855.588461255634 -0.000403673320 -855.588461871940 -0.000000616306 -855.588461648168 0.000000223772 -855.588461965898 -0.000000317730 -855.588461983298 -0.000000017400 -855.588461984023 -0.000000000725 -855.588461984145 -0.000000000122 -855.588461984138 0.000000000006 -855.588461984 18 8.509230590337e+02 -5.239413591464e+03 1.907717262390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645303. IVT= 237802 IEndB= 237802 NGot= 939524096 MDV= 289611214 LenX= 289611214 LenY= 289538949 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= 36046 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659422983. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.03D+02 4.87D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 2.24D+01 1.71D+00. 162 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 6.73D-02 1.80D-02. 162 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 1.34D-05 4.99D-04. 60 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 6.70D-10 3.15D-06. 3 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.43D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 711 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.766 -8.166 194.527 6.700 -4.207 188.088 302.923 -18.712 306.960 16.591 -35.624 335.790 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5946.500S 2017-06-20T04:14:27.000+02:00 -18.80107 -18.75723 -10.02693 -9.94967 -9.90570 -9.89806 -9.89696 -9.89167 -9.89067 -9.88989 -9.88873 -9.88803 -9.88743 -9.88500 -9.88499 -9.88493 -9.88405 -9.88396 -9.87931 -9.87708 -1.00201 -0.92498 -0.73793 -0.73139 -0.71988 -0.70555 -0.69072 -0.67729 -0.65946 -0.63568 -0.61470 -0.58940 -0.56875 -0.55210 -0.52536 -0.51777 -0.50799 -0.50234 -0.48652 -0.47194 -0.44042 -0.43302 -0.41805 -0.41395 -0.40926 -0.40449 -0.39982 -0.39541 -0.38656 -0.37958 -0.37461 -0.36627 -0.36479 -0.36012 -0.35957 -0.35626 -0.34024 -0.33595 -0.32985 -0.32565 -0.31949 -0.30968 -0.30762 -0.30486 -0.30083 -0.29728 -0.29521 -0.28381 -0.27934 -0.27863 -0.27611 -0.27426 -0.26896 -0.26452 -0.26130 -0.25869 -0.25288 -0.22316 -0.20187 -0.04270 -0.00618 0.04372 0.05820 0.07365 0.07731 0.09044 0.09645 0.10053 0.10159 0.10530 0.11362 0.11873 0.12158 0.12373 0.13049 0.13586 0.13862 0.14063 0.14579 0.14891 0.15561 0.15741 0.16003 0.16213 0.16373 0.17158 0.17339 0.17545 0.17627 0.17806 0.17953 0.18377 0.18869 0.18945 0.19177 0.19331 0.20107 0.20207 0.20479 0.20656 0.21022 0.21371 0.21995 0.22398 0.22777 0.23120 0.23469 0.23686 0.24082 0.24894 0.25399 0.25949 0.26279 0.26688 0.27479 0.27574 0.28162 0.29084 0.29552 0.30254 0.30584 0.31682 0.31924 0.32264 0.32873 0.33443 0.33836 0.34068 0.34657 0.34776 0.35897 0.36305 0.36791 0.36986 0.37476 0.38511 0.39972 0.41057 0.41908 0.42449 0.42630 0.43429 0.44249 0.44582 0.45108 0.45200 0.45636 0.46958 0.47540 0.48185 0.49037 0.49208 0.49767 0.50532 0.51385 0.52109 0.52793 0.55229 0.56215 0.57353 0.57975 0.61053 0.63535 0.64346 0.65342 0.66322 0.66643 0.68522 0.69385 0.70589 0.76920 0.77618 0.82230 0.83370 0.84824 0.86868 0.87971 0.88591 0.89171 0.90705 0.91467 0.93329 0.94128 0.96552 0.96847 0.98141 0.98841 0.99669 1.00133 1.01337 1.02126 1.02944 1.03793 1.05248 1.05999 1.07550 1.08236 1.08723 1.08932 1.09873 1.10509 1.11565 1.12920 1.13938 1.14012 1.15181 1.16003 1.17120 1.18696 1.18814 1.20285 1.21408 1.23071 1.25650 1.28139 1.28877 1.29833 1.31341 1.32832 1.34660 1.37506 1.38403 1.40284 1.45109 1.47255 1.49663 1.63655 1.72723 22.37307 22.43005 22.48093 22.51644 22.55009 22.55589 22.59980 22.61464 22.61802 22.63599 22.65485 22.66768 22.67301 22.67981 22.68283 22.69031 22.69433 22.74519 41.50849 41.52597 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 O O 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 -0.265672 -0.249541 -0.380399 -0.388633 -0.409840 -0.388607 -0.366678 -0.409666 -0.394069 -0.406639 -0.481297 -0.273436 -0.161877 -0.402168 -0.226138 -0.346197 -0.351384 -0.695178 0.283521 -0.751508 0.187674 0.199982 0.215313 0.196430 0.194182 0.193999 0.196205 0.196819 0.185188 0.219419 0.205536 0.200827 0.201562 0.204207 0.214965 0.214127 0.203949 0.195627 0.228384 0.239600 0.233008 0.199643 0.198849 0.205263 0.197220 0.183672 0.188301 0.190136 0.227214 0.212212 0.197688 0.244966 0.244697 0.248544 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 O O C C C C C C C C C C C C C C C C C C -0.265672 -0.249541 0.007258 0.023111 -0.021660 0.004417 0.037929 -0.003303 0.011700 0.022452 -0.081721 0.194547 0.071130 -0.003676 -0.020875 0.034696 0.027053 -0.058065 0.283521 -0.013302 0.00000 2.62276662e-02 2.90354268e-01 -8.50442363e-01 2.18765925e+02 -8.16563250e+00 1.94527107e+02 6.69970870e+00 -4.20729361e+00 1.88088182e+02 -12.6839 -11.2108 -4.0451 -0.0008 -0.0005 0.0005 9.2991 14.8699 22.6349 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.4149 11.7919 22.1431 26.6875 32.3033 35.2231 49.5096 53.3211 64.0504 89.2307 98.9424 107.6338 115.6076 120.0290 132.5347 164.2372 179.4513 186.4438 207.4324 215.3816 224.1254 236.4061 245.2493 254.1517 278.7117 308.7498 326.9369 343.5908 349.4485 405.9126 431.2406 446.7557 502.7442 520.6083 565.8118 593.9672 609.3004 703.3569 712.0983 724.9062 746.7612 768.0899 789.2078 802.2380 819.7351 827.2787 843.9451 861.8412 888.7082 893.4033 903.5764 932.3764 935.0377 939.4890 950.2882 979.8966 991.1198 995.3014 1002.7838 1026.7806 1032.8779 1041.3287 1048.4990 1060.1496 1080.0604 1093.8307 1098.7462 1102.3439 1108.9856 1113.9087 1116.5852 1130.7517 1146.1585 1160.5171 1182.1885 1195.2720 1204.5275 1212.6611 1235.0439 1247.2170 1254.8999 1268.0019 1272.0636 1273.2254 1276.0681 1285.7805 1287.7284 1293.8490 1295.6422 1297.9975 1306.6089 1314.9904 1327.1598 1337.7471 1339.6290 1342.4440 1350.3472 1359.4319 1360.9298 1365.2184 1373.4696 1382.6625 1390.7751 1448.4640 1453.2643 1454.8379 1460.6226 1462.7725 1463.9554 1466.1624 1466.5416 1468.8391 1470.9381 1474.9690 1477.9124 1478.0867 1482.3475 1486.8077 1489.7371 1491.0698 1647.9667 1686.4898 2935.9225 2953.0671 2955.4075 2956.3936 2957.5257 2960.1659 2964.7063 2966.5536 2967.6808 2969.2013 2970.6071 2970.8007 2974.4155 2994.6427 2996.1654 3000.1250 3001.5281 3002.9388 3006.7821 3007.6182 3014.7130 3021.9281 3026.3992 3030.3472 3039.5065 3040.9698 3045.5593 3064.0466 3065.4415 3071.0084 3076.8890 3080.3827 3095.6384 3142.5405 1.2384 5.7724 3.6010 6.1052 3.2932 4.0033 2.6300 3.0638 2.9487 1.8816 2.9749 3.7531 2.1470 2.2306 2.5119 1.9427 2.3901 2.5367 1.9336 2.5770 2.1719 2.3657 1.2694 2.2420 2.6782 4.0172 2.6511 2.7385 2.4201 2.5542 2.8263 2.5018 2.6261 2.3073 3.0008 3.5803 4.8391 1.1775 1.1505 1.1920 1.1969 1.2607 1.6565 1.4077 1.7488 2.2344 1.8973 2.3042 1.9296 2.2345 1.8897 2.2077 1.3195 2.6098 2.4977 1.0902 1.8228 1.8676 2.2460 1.9434 1.8537 1.6694 2.0709 2.2462 1.7253 1.8296 1.7008 1.9841 2.4693 2.0882 2.2916 2.2459 1.5888 1.4901 1.2714 1.3815 3.2034 1.4630 1.3346 1.3293 1.3827 1.2462 1.1561 1.2143 1.2328 1.1965 1.0929 1.1176 1.1839 1.1822 1.2975 1.2321 1.4558 1.4437 1.4413 1.4484 1.3718 1.4866 1.5683 1.6161 1.4131 1.3161 1.2218 1.0621 1.0520 1.0766 1.0757 1.0940 1.0783 1.0777 1.0713 1.0838 1.0886 1.0846 1.0705 1.0541 1.0860 1.0928 1.0862 1.0732 9.1512 6.1338 1.0599 1.0595 1.0595 1.0608 1.0589 1.0609 1.0611 1.0613 1.0614 1.0380 1.0745 1.0802 1.0625 1.0727 1.0824 1.0995 1.0817 1.0764 1.0986 1.0371 1.1005 1.0987 1.0991 1.1036 1.1023 1.1023 1.1014 1.0999 1.0914 1.1002 1.1069 1.0883 1.0972 1.1011 0.0001 0.0005 0.0010 0.0026 0.0020 0.0029 0.0038 0.0051 0.0071 0.0088 0.0172 0.0256 0.0169 0.0189 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