Gaussian 09 GINC-KIMIK2031 CBGUSER 000128605 EM64L-G09RevD.01 2-Jul-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 272.16819999999984 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,6,7,8,9,20,21,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:45OOOO1O1CCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s1;s1s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s2s4s8;s3s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16348.inp" -scrdir="/scratch/" chk=000128605.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000128605 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 16 16 16 16 16 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 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 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 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 8 9 6 20 7 21 20 21 10 11 22 12 13 23 9 20 24 21 25 14 26 27 15 28 29 16 30 31 17 32 33 18 34 35 18 36 37 19 38 39 19 40 41 42 43 44 45 1.4263 1.4334 1.4236 1.3644 1.4235 1.361 1.2227 1.2227 1.5281 1.528 1.0986 1.5281 1.5279 1.0986 1.492 1.4852 1.0823 1.4672 1.0827 1.5252 1.0978 1.0967 1.5252 1.095 1.098 1.5252 1.0978 1.0967 1.5252 1.0949 1.0979 1.5269 1.0958 1.097 1.5269 1.097 1.0959 1.527 1.0958 1.097 1.527 1.097 1.0958 1.0959 1.0971 1.0958 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 2 2 2 10 10 11 3 3 3 12 12 13 1 1 9 9 20 1 1 8 8 21 6 6 6 14 14 26 6 6 6 15 15 28 7 7 7 16 16 30 7 7 7 17 17 32 10 10 10 18 18 34 11 11 11 18 18 36 12 12 12 19 19 38 13 13 13 19 19 40 14 14 14 15 15 42 16 16 16 17 17 44 2 2 4 3 3 5 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 20 21 10 11 22 11 22 22 12 13 23 13 23 23 20 24 20 24 24 21 25 21 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 19 40 41 40 41 41 15 42 43 42 43 43 17 44 45 44 45 45 4 8 8 5 9 9 115.6876 115.3997 109.6082 109.6173 108.3798 111.6077 107.9667 109.5913 109.6133 109.6119 108.4024 111.6087 107.9408 109.5945 112.4807 117.1557 119.3847 119.7339 116.0866 113.1533 116.8354 119.4071 119.4147 116.2912 111.5965 109.602 109.7577 109.9115 110.1208 105.6816 111.5881 111.8535 109.5396 108.3896 109.6428 105.6408 111.5963 109.6023 109.7598 109.9142 110.1231 105.6741 111.5881 111.917 109.5456 108.3542 109.6126 105.6348 111.5885 109.6929 109.4198 109.6718 109.4037 106.9507 111.5894 109.4369 109.6987 109.4369 109.6021 106.9641 111.5824 109.6888 109.4221 109.6676 109.4128 106.9541 111.5905 109.4392 109.7024 109.432 109.6019 106.962 111.7531 109.6546 109.3549 109.654 109.3648 106.9378 111.7452 109.6532 109.3638 109.6501 109.3615 106.9462 126.6627 111.7553 121.5821 126.9652 111.4602 121.5746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 6 6 21 21 21 7 7 2 2 2 11 11 11 22 22 22 2 2 2 10 10 10 22 22 22 3 3 3 13 13 13 23 23 23 3 3 3 12 12 12 23 23 23 20 20 24 24 1 1 9 9 24 24 1 1 8 8 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 2 2 2 2 2 3 3 3 3 3 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 7 7 7 8 8 8 8 8 8 8 8 8 8 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 13 13 13 14 14 14 14 14 14 14 14 14 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 6 6 6 20 20 7 7 7 21 21 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 13 13 13 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 10 11 22 4 8 12 13 23 5 9 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 21 25 21 25 2 4 2 4 2 4 3 5 3 5 3 5 18 34 35 18 34 35 18 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 19 40 41 19 40 41 19 40 41 15 42 43 15 42 43 15 42 43 14 42 43 14 42 43 14 42 43 17 44 45 17 44 45 17 44 45 16 44 45 16 44 45 16 44 45 178.5944 -58.5869 60.9861 -30.0137 149.9819 178.5816 -58.5986 60.9887 -29.9957 149.983 176.0171 54.0258 -61.6184 54.3861 -67.6051 176.7506 -66.1168 171.892 56.2477 -176.0166 62.3665 -54.4134 -54.3909 -176.0078 67.2123 65.1562 -56.4607 -173.2406 176.0207 54.026 -61.6105 54.3925 -67.6022 176.7612 -66.0982 171.9071 56.2706 -176.018 62.3655 -54.4488 -54.389 -176.0055 67.1802 65.1285 -56.488 -173.3023 159.5863 5.2342 5.0558 -149.2964 -129.8593 50.1365 -64.1061 115.8897 91.3264 -88.6778 -129.8377 50.1423 -64.3354 115.6446 90.7956 -89.2243 -54.2669 -176.012 66.954 67.5459 -54.1993 -171.2333 -176.4226 61.8323 -55.2018 54.2833 -66.9915 175.9449 177.8844 56.6096 -60.454 -67.2601 171.4651 54.4015 -54.278 -176.011 66.9519 67.5367 -54.1963 -171.2334 -176.4379 61.8291 -55.208 54.2852 -66.9857 175.9498 177.9418 56.6709 -60.3935 -67.2452 171.4839 54.4194 54.2558 176.0618 -66.9795 176.0131 -62.1809 54.7778 -66.9745 54.8315 171.7902 -54.2656 -176.072 66.9639 67.0091 -54.7972 -171.7613 -175.9831 62.2105 -54.7535 54.2663 176.0611 -66.9657 176.0116 -62.1936 54.7796 -66.9689 54.8258 171.7991 -54.2718 -176.0684 66.9616 67.0033 -54.7933 -171.7634 -175.9945 62.2089 -54.7612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 12602 LenP2D= 39091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.61D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00253 0.00555 0.00590 0.00615 0.00622 0.00691 0.00722 0.00854 0.01413 0.01927 0.01982 0.02014 0.02026 0.02292 0.02715 0.03038 0.03472 0.03782 0.03856 0.04051 0.04073 0.04117 0.04121 0.04167 0.04397 0.04438 0.04521 0.04725 0.04825 0.04860 0.04881 0.04928 0.04975 0.05385 0.05573 0.05620 0.05633 0.05849 0.06038 0.06061 0.06082 0.06210 0.07501 0.07556 0.07802 0.07864 0.07911 0.07966 0.08109 0.08121 0.08129 0.08151 0.08164 0.08174 0.08292 0.08394 0.08738 0.08822 0.11954 0.11992 0.12024 0.12051 0.13576 0.13935 0.14233 0.15111 0.15984 0.16204 0.16352 0.17480 0.17590 0.18235 0.21363 0.21571 0.21770 0.23471 0.24494 0.24871 0.25638 0.27230 0.27312 0.27807 0.28156 0.28178 0.28556 0.28615 0.28683 0.29552 0.29673 0.29733 0.29903 0.29967 0.30170 0.31062 0.32729 0.33689 0.33873 0.33897 0.33922 0.33926 0.33975 0.34002 0.34011 0.34016 0.34022 0.34033 0.34047 0.34076 0.34099 0.34144 0.34147 0.34153 0.34155 0.34185 0.34245 0.34291 0.34346 0.35192 0.35560 0.35740 0.36249 0.36505 0.41971 0.42684 0.51495 0.52530 0.89120 0.94166 RFO step: Lambda=-4.75423772D-08. 1 2 0.00105216 0.00000057 0.00000049 0.00000034 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 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 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 2.84489 2.84422 2.85185 2.61477 2.85184 2.61460 2.37154 2.37149 2.90758 2.89699 2.09335 2.90751 2.89719 2.09324 2.85408 2.84563 2.06896 2.84599 2.06896 2.92982 2.09398 2.08767 2.93050 2.08858 2.09314 2.92949 2.09407 2.08786 2.93030 2.08859 2.09325 2.92443 2.09042 2.09649 2.92532 2.09673 2.09041 2.92433 2.09046 2.09651 2.92506 2.09674 2.09041 2.09148 2.09664 2.09144 2.09665 2.04175 2.04367 1.91562 1.85565 1.86986 1.96268 1.91516 1.94167 1.91247 1.85441 1.87125 1.96417 1.91595 1.94223 2.05694 1.98607 2.11650 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2.09315 2.92949 2.09407 2.08786 2.93031 2.08858 2.09326 2.92445 2.09043 2.09647 2.92531 2.09674 2.09041 2.92435 2.09047 2.09651 2.92506 2.09674 2.09041 2.09149 2.09664 2.09144 2.09664 2.04190 2.04380 1.91565 1.85569 1.86992 1.96264 1.91513 1.94159 1.91250 1.85447 1.87133 1.96413 1.91591 1.94215 2.05694 1.98607 2.11645 2.06998 1.99343 2.05844 1.98691 2.11410 2.07011 1.99374 1.91633 1.89790 1.91963 1.91463 1.92964 1.88519 1.91934 1.91831 1.90029 1.93606 1.91487 1.87413 1.91840 1.89740 1.91873 1.91358 1.93029 1.88484 1.92040 1.91787 1.89963 1.93607 1.91566 1.87331 1.94370 1.91066 1.90729 1.92916 1.90865 1.86250 1.94472 1.91017 1.90999 1.90657 1.92814 1.86236 1.94292 1.91025 1.90886 1.92922 1.90877 1.86199 1.94453 1.91035 1.90992 1.90651 1.92811 1.86256 1.93988 1.92203 1.90642 1.92130 1.90723 1.86537 1.93980 1.92216 1.90632 1.92146 1.90679 1.86570 2.18158 1.95976 2.14182 2.18195 1.95895 2.14225 1.45683 -2.69929 -0.62163 -0.04512 3.10307 1.46645 -2.69039 -0.61200 -0.03614 3.11470 3.06251 0.96757 -1.09352 1.00065 -1.09429 3.12781 -1.17023 3.01802 0.95693 -3.09524 1.05165 -0.99671 -0.99834 -3.13464 1.10018 1.15786 -0.97844 -3.02680 3.05452 0.95993 -1.09993 0.99533 -1.09926 3.12407 -1.17792 3.01067 0.95082 -3.08605 1.06042 -0.98632 -0.99295 -3.12967 1.10678 1.16579 -0.97093 -3.01767 2.57167 -0.06572 -0.06990 -2.70729 -0.81111 2.33691 0.40934 -2.72582 3.07119 -0.06398 -0.79323 2.35737 0.42756 -2.70503 3.08539 -0.04720 -0.97111 -3.10973 1.13944 1.11362 -1.02500 -3.05902 -3.09228 1.05228 -0.98174 0.96681 -1.14371 3.10437 3.09256 0.98205 -1.05307 -1.12287 3.04980 1.01468 -0.96917 -3.10706 1.14206 1.11558 -1.02232 -3.05638 -3.09101 1.05428 -0.97979 0.96561 -1.14482 3.10295 3.09154 0.98111 -1.05431 -1.12441 3.04835 1.01293 0.96395 3.09788 -1.14180 3.09189 -1.05737 0.98614 -1.14580 0.98813 3.03164 -0.96050 -3.09485 1.14477 1.15212 -0.98224 -3.02580 -3.08757 1.06126 -0.98231 0.96577 3.09993 -1.13933 3.09269 -1.05633 0.98760 -1.14552 0.98865 3.03258 -0.96314 -3.09772 1.14167 1.14953 -0.98504 -3.02884 -3.08998 1.05863 -0.98516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000008 0.005682 0.001052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.013697e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 8 9 6 20 7 21 20 21 10 11 22 12 13 23 9 20 24 21 25 14 26 27 15 28 29 16 30 31 17 32 33 18 34 35 18 36 37 19 38 39 19 40 41 42 43 44 45 1.5055 1.5051 1.5091 1.3837 1.5091 1.3836 1.255 1.2549 1.5386 1.533 1.1078 1.5386 1.5331 1.1077 1.5103 1.5058 1.0948 1.506 1.0948 1.5504 1.1081 1.1047 1.5508 1.1052 1.1076 1.5502 1.1081 1.1048 1.5507 1.1052 1.1077 1.5475 1.1062 1.1094 1.548 1.1095 1.1062 1.5475 1.1062 1.1094 1.5479 1.1095 1.1062 1.1068 1.1095 1.1067 1.1095 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 7 2 2 2 10 10 11 3 3 3 12 12 13 1 1 9 9 20 1 1 8 8 21 6 6 6 14 14 26 6 6 6 15 15 28 7 7 7 16 16 30 7 7 7 17 17 32 10 10 10 18 18 34 11 11 11 18 18 36 12 12 12 19 19 38 13 13 13 19 19 40 14 14 14 15 15 42 16 16 16 17 17 44 2 2 4 3 3 5 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 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110.4751 106.705 111.3206 109.4503 109.368 110.5373 109.3644 106.6835 111.4145 109.4551 109.4292 109.2343 110.4728 106.7168 111.1462 110.1259 109.229 110.0829 109.2766 106.8766 111.142 110.1323 109.223 110.0918 109.2528 106.8958 124.9952 112.2913 122.7124 125.0175 112.2414 122.7387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 6 6 21 21 21 7 7 2 2 2 11 11 11 22 22 22 2 2 2 10 10 10 22 22 22 3 3 3 13 13 13 23 23 23 3 3 3 12 12 12 23 23 23 20 20 24 24 1 1 9 9 24 24 1 1 8 8 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 2 2 2 2 2 3 3 3 3 3 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 7 7 7 8 8 8 8 8 8 8 8 8 8 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 13 13 13 14 14 14 14 14 14 14 14 14 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 6 6 6 20 20 7 7 7 21 21 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 13 13 13 9 9 9 9 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 14 14 14 14 14 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 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 10 11 22 4 8 12 13 23 5 9 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 21 25 21 25 2 4 2 4 2 4 3 5 3 5 3 5 18 34 35 18 34 35 18 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 19 40 41 19 40 41 19 40 41 15 42 43 15 42 43 15 42 43 14 42 43 14 42 43 14 42 43 17 44 45 17 44 45 17 44 45 16 44 45 16 44 45 16 44 83.4285 -154.6995 -35.6569 -2.5803 177.8072 83.9844 -154.1853 -35.1016 -2.0675 178.4839 175.4704 55.4391 -62.6553 57.3381 -62.6933 179.2124 -67.0525 172.9161 54.8218 -177.3393 60.2605 -57.1007 -57.199 -179.5992 63.0396 66.3493 -56.0509 -173.4121 175.0122 55.0023 -63.0216 57.034 -62.9759 179.0002 -67.4938 172.4963 54.4723 -176.8146 60.7605 -56.5079 -56.8921 -179.3169 63.4146 66.8034 -55.6215 -172.8899 147.3251 -3.7609 -4.0297 -155.1157 -46.5368 133.8404 23.3922 -156.2306 175.9135 -3.7092 -45.3286 135.2083 24.6249 -154.8383 176.8821 -2.5811 -55.6497 -178.1878 65.2724 63.7965 -58.7416 -175.2814 -177.1815 60.2803 -56.2594 55.385 -65.5403 177.8576 177.1793 56.254 -60.348 -64.3454 174.7293 58.1273 -55.5354 -178.0297 65.4277 63.9109 -58.5834 -175.1259 -177.1063 60.3994 -56.1431 55.3187 -65.6002 177.7795 177.124 56.2051 -60.4152 -64.4305 174.6506 58.0303 55.2361 177.5027 -65.4141 177.1622 -60.5712 56.512 -65.6387 56.6279 173.7111 -55.0278 -177.3193 65.5943 66.0185 -56.2731 -173.3595 -176.8981 60.8104 -56.276 55.3371 177.6166 -65.2768 177.2028 -60.5177 56.5889 -65.6282 56.6513 173.758 -55.1796 -177.4826 65.4167 65.8683 -56.4346 -173.5353 -177.0379 60.6592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,6,7,8,9,20,21,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:45OOOO1O1CCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s1;s1s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s2s4s8;s3s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.451933 0.000000 3.445941 4.302332 0.000000 2.862807 2.312748 5.338227 0.000000 2.862924 5.345805 2.312724 5.605376 0.000000 4.440602 1.423566 5.548395 2.789472 6.440053 0.000000 4.432701 5.547636 1.423535 6.430973 2.785516 6.859116 0.000000 1.426255 2.359974 3.024099 2.367023 3.465768 3.608835 4.084989 0.000000 1.433366 3.044914 2.337968 3.481860 2.350758 4.109340 3.584812 1.491971 0.000000 5.671917 2.412852 6.017441 4.263813 7.251422 1.528147 7.296760 4.722245 5.042598 0.000000 4.259646 2.412876 5.827444 3.089315 6.225403 1.528013 7.220240 3.907359 4.009160 2.527806 0.000000 5.664122 6.015074 2.412896 7.241284 4.260605 7.295310 1.528140 5.020618 4.701111 7.458915 7.877263 0.000000 4.249451 5.826638 2.412664 6.214836 3.083429 7.219724 1.527884 3.982533 3.884184 7.878049 7.638400 2.527708 0.000000 6.829729 3.767509 7.416984 5.228384 8.485143 2.525271 8.734900 6.039320 6.281333 1.525151 2.952465 8.914257 9.350921 0.000000 5.711188 3.767467 7.263737 4.324100 7.626915 2.525071 8.671139 5.425894 5.486360 2.952313 1.525195 9.267240 9.149947 2.528061 0.000000 6.820920 7.414451 3.767538 8.474177 5.223442 8.733146 2.525273 6.257607 6.016767 8.913800 9.350088 1.525164 2.952476 10.384197 10.761138 0.000000 5.700773 7.262424 3.767350 7.615667 4.317143 8.670134 2.525010 5.459900 5.402506 9.267449 9.149770 2.952225 1.525250 10.761472 10.660329 2.528028 0.000000 6.712443 4.239731 7.627863 5.392111 8.323312 2.949200 9.021165 6.221093 6.215667 2.524117 2.524203 9.396494 9.677368 1.526898 1.526941 10.908167 11.151107 0.000000 6.702253 7.625312 4.239728 8.311201 5.386112 9.019040 2.949233 6.190593 6.198621 9.395590 9.676200 2.524109 2.524280 10.907482 11.150177 1.526984 1.526957 11.456511 0.000000 2.420717 1.364403 4.243866 1.222694 4.820397 2.360505 5.402326 1.485178 2.570259 3.675976 2.851217 6.140378 5.376224 4.880884 4.294009 7.440964 6.823981 5.134413 7.421780 0.000000 2.420922 4.251639 1.361033 4.820481 1.222675 5.411319 2.353922 2.555026 1.467163 6.150222 5.386117 3.670692 2.844339 7.451328 6.834271 4.874497 4.286736 7.432830 5.127634 3.880549 0.000000 4.907190 2.054184 6.349178 2.626277 7.192559 1.098584 7.595413 4.071151 4.842500 2.139584 2.160426 8.027741 7.784230 2.792860 2.808671 9.406796 9.199875 3.352717 9.560028 2.632753 6.185662 0.000000 4.900811 6.349509 2.054449 7.185145 2.622002 7.596688 1.098593 4.818920 4.046651 8.030340 7.786280 2.139247 2.160361 9.409896 9.202558 2.792319 2.808416 9.563777 3.352392 6.178136 2.626225 8.393889 0.000000 2.148192 2.948386 2.922754 2.958160 3.667427 4.312954 3.675784 1.082326 2.235889 5.306057 4.853624 4.507816 3.301647 6.711902 6.360213 5.602549 4.686980 7.070230 5.364094 2.188805 2.771592 4.669968 4.545428 0.000000 2.151240 2.931165 2.925262 3.676185 2.948228 3.691554 4.289890 2.232668 1.082672 4.521463 3.323753 5.283276 4.832354 5.619776 4.710112 6.688893 6.338732 5.384963 7.047922 2.776558 2.175295 4.560609 4.647820 3.138965 0.000000 5.588289 2.622066 5.430069 4.742362 6.750319 2.160104 6.713942 4.678250 4.712480 1.097810 2.831184 6.822924 7.478409 2.161416 3.388642 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9.230407 4.320919 8.708405 5.526091 10.632270 2.960348 6.964797 6.675800 10.894365 11.602384 2.557805 2.559908 12.417012 13.043504 1.547491 1.547875 13.290914 0.000000 2.579206 1.383678 4.326732 1.254966 4.907196 2.467186 5.797659 1.505840 2.628575 3.204460 3.682197 6.216588 6.487770 4.601873 4.948514 7.757589 7.976393 5.372035 8.313284 0.000000 2.580418 4.323072 1.383585 4.911857 1.254939 5.798520 2.468550 2.626889 1.506032 6.239620 6.479773 3.208184 3.680202 7.780335 7.974364 4.608498 4.950038 8.331719 5.373912 3.941998 0.000000 4.630562 2.118885 6.857881 2.479065 7.137336 1.107753 8.342756 4.010921 4.881064 2.178374 2.192768 8.748967 9.012768 2.823298 2.838147 10.295333 10.520330 3.398115 10.875231 2.566681 6.325040 0.000000 4.645560 6.859027 2.119885 7.142988 2.475740 8.346030 1.107697 4.885820 4.015378 8.767189 9.011428 2.178878 2.193223 10.314157 10.522699 2.829830 2.843559 10.893565 3.404478 6.328470 2.567259 8.804926 0.000000 2.189752 3.366761 2.545398 2.634420 4.036712 4.651682 3.926226 1.094845 2.250190 5.254492 5.752717 4.425275 4.403608 6.707357 7.106369 5.899774 5.883029 7.538494 6.251284 2.195040 2.833165 4.696136 4.664440 0.000000 2.190015 2.542405 3.366912 4.044261 2.635110 3.929866 4.653312 2.250117 1.094848 4.460697 4.392126 5.258332 5.749967 5.932977 5.881268 6.714567 7.107458 6.276518 7.539636 2.835766 2.195530 4.661131 4.697977 3.173509 0.000000 5.382719 2.685254 6.847518 3.947159 6.215889 2.165852 8.142439 4.621646 4.743573 1.108084 2.809933 8.225139 9.250190 2.188594 3.383631 9.718714 10.600450 2.833105 10.691502 3.560597 5.897923 3.083303 8.403073 5.434873 4.052574 0.000000 5.385658 2.761846 6.712939 2.780515 6.661425 2.179422 8.031515 4.280454 4.927801 1.104746 3.505077 8.013263 8.967973 2.197097 3.987557 9.518507 10.334485 3.519324 10.348835 2.978817 6.079214 2.482521 8.517619 4.824266 4.606737 1.790377 0.000000 4.586886 2.670079 7.279650 4.410034 7.103381 2.173835 8.752304 4.735865 5.007075 3.506038 1.105227 9.454286 9.466644 3.989234 2.202454 10.970211 10.981886 3.524068 11.577754 3.801161 6.486816 2.507487 8.934790 5.705899 4.488265 3.809963 4.334789 0.000000 4.915029 2.628417 7.187804 4.757135 6.505518 2.162367 8.578525 4.881151 4.793461 2.813321 1.107643 9.101407 9.544229 3.389353 2.188745 10.601641 10.985246 2.839417 11.425796 4.003823 6.154573 3.093784 8.660552 5.926249 3.972739 2.615412 3.813645 1.783194 0.000000 5.348660 6.815796 2.677779 6.180965 3.957937 8.115761 2.165483 4.705448 4.607523 8.214117 9.220647 1.108135 2.813446 9.709136 10.575175 2.187676 3.385059 10.680922 2.832127 5.862219 3.558845 8.373923 3.083078 4.000413 5.431605 8.044160 7.597886 9.351579 9.090147 0.000000 5.376075 6.689281 2.760731 6.633676 2.800599 8.013892 2.178796 4.900881 4.278215 8.012205 8.946794 1.104847 3.505677 9.521786 10.320530 2.197504 3.986918 10.351407 3.519036 6.051811 2.985440 8.498277 2.480229 4.565582 4.832425 7.607105 7.548231 9.154238 8.605673 1.790282 0.000000 4.593869 7.297836 2.672715 7.137304 4.399907 8.770470 2.173633 5.031509 4.739607 9.485038 9.478830 3.506766 1.105233 10.997375 10.993305 3.989507 2.202383 11.602832 3.523742 6.513213 3.798065 8.949966 2.505036 4.525979 5.702519 9.392066 9.187957 9.173021 9.382088 3.813636 4.334303 0.000000 4.884724 7.181089 2.621532 6.510712 4.754349 8.573619 2.162016 4.786221 4.870097 9.111832 9.533749 2.817513 1.107699 10.608588 10.974738 3.392841 2.189282 11.429917 2.840447 6.152378 3.997273 8.651948 3.093409 3.972333 5.916841 9.111684 8.620097 9.359444 9.540184 2.622493 3.817408 1.782698 0.000000 7.548912 4.666270 9.073193 5.165620 8.649624 3.486592 10.373653 6.653242 7.087949 2.184261 3.989642 10.320763 11.400787 1.106203 3.516436 11.798585 12.753677 2.195352 12.739999 5.319307 8.264841 3.825697 10.746740 7.308419 6.506658 2.510709 2.532011 5.035206 4.212653 9.975926 9.727741 11.591254 11.113681 0.000000 7.046813 4.206586 8.914328 4.380267 8.874262 2.804683 10.318211 6.214437 6.935627 2.184074 3.402915 10.434481 11.152357 1.109413 2.837712 11.958167 12.588985 2.182619 12.715159 4.735217 8.264604 2.647207 10.778509 6.826953 6.515598 3.099608 2.504912 4.227198 4.074579 10.006614 10.008118 11.241448 10.768065 1.777729 0.000000 6.699247 4.178626 9.194145 5.148728 9.091118 2.809664 10.683115 6.424800 6.979537 3.409389 2.186675 11.162489 11.413889 2.839329 1.109543 12.710963 12.932671 2.181591 13.362308 5.094934 8.462368 2.670805 10.993969 7.244224 6.472355 4.074986 4.231078 2.513804 3.100971 10.893192 10.811255 11.244331 11.152629 3.850094 2.673446 0.000000 7.000138 4.613096 9.504791 6.206125 8.996431 3.483311 10.946614 6.959270 7.144670 3.987645 2.184006 11.484162 11.802346 3.515749 1.106197 13.006969 13.289687 2.194998 13.765610 5.825306 8.571911 3.844394 11.083664 7.924922 6.422563 4.202242 5.031923 2.537890 2.506380 11.378946 11.029152 11.582301 11.703417 4.362572 3.850136 1.777740 0.000000 7.532727 9.043856 4.663077 8.608683 5.187202 10.347645 3.487555 7.055328 6.648650 10.307341 11.374940 2.183804 3.990475 11.788178 12.732478 1.106226 3.516280 12.732356 2.195353 8.228957 5.325358 10.717260 3.831533 6.458100 7.315060 9.974216 9.712211 11.555355 11.096542 2.508229 2.532880 5.035492 4.216138 11.933013 12.190541 13.153303 13.486455 0.000000 7.056793 8.907026 4.211626 8.859419 4.403175 10.313795 2.809444 6.926946 6.223769 10.442669 11.147501 2.185118 3.404800 11.969274 12.588891 1.109428 2.837520 12.729263 2.182675 8.253072 4.748495 10.770446 2.658093 6.495096 6.842511 10.026292 10.014101 11.225226 10.772672 3.099733 2.506092 4.228048 4.078361 12.211830 12.447596 13.078011 13.230465 1.777422 0.000000 6.714459 9.203536 4.182098 9.102899 5.152790 10.693184 2.811385 6.990526 6.433245 11.183648 11.422528 3.407944 2.186712 12.731346 12.942351 2.837756 1.109546 13.384787 2.181414 8.472863 5.100146 11.000062 2.677861 6.483253 7.250622 10.925606 10.831503 11.242056 11.172452 4.075154 4.228712 2.513575 3.101403 13.182410 13.086529 13.308214 13.526135 3.848719 2.671705 0.000000 6.994314 9.507593 4.611725 9.005203 6.207109 10.949672 3.483946 7.148274 6.958480 11.498509 11.803273 3.987919 2.183887 13.018388 13.289698 3.515594 1.106197 13.777851 2.194847 8.577180 5.824891 11.082560 3.849007 6.429944 7.923184 11.404802 11.043978 11.573072 11.715792 4.204562 5.031767 2.538215 2.506353 13.506422 13.229552 13.516025 13.948330 4.362512 3.849425 1.777878 0.000000 8.225299 5.381196 10.329053 6.398848 9.829851 3.959359 11.733187 7.724737 8.079025 3.518322 3.519227 11.959149 12.688444 2.190546 2.190409 13.481305 14.132487 1.106766 14.351219 6.371715 9.432764 4.217273 11.995177 8.551555 7.382806 3.845881 4.361424 4.366264 3.851332 11.713686 11.411667 12.674568 12.471923 2.541821 2.500172 2.495907 2.542234 13.769127 13.807540 14.477432 14.841587 0.000000 7.267137 4.512829 9.204786 5.996003 8.410313 3.384698 10.544880 6.839272 6.907738 2.839520 2.843515 10.767054 11.620211 2.181015 2.182046 12.258584 13.014880 1.109494 13.224330 5.672378 8.169824 4.086363 10.696533 7.755162 6.076285 2.663767 3.849440 3.855280 2.673652 10.647492 10.135144 11.621864 11.526979 2.503503 3.094242 3.093810 2.502265 12.560700 12.485780 13.267159 13.798574 1.780137 0.000000 8.215927 10.314504 5.378833 9.808582 6.413168 11.719793 3.960841 8.062538 7.723147 11.956919 12.675701 3.517707 3.519023 13.478943 14.121229 2.190564 2.190383 14.352307 1.106741 9.414439 6.376197 11.976961 4.226397 7.357927 8.555812 11.724171 11.407204 12.652093 12.470375 3.844248 4.361630 4.366170 3.851634 13.775907 13.792519 14.456235 14.831975 2.541561 2.500475 2.496861 2.541221 15.414602 14.258591 0.000000 7.234375 9.177147 4.502366 8.378591 6.003074 10.518978 3.381556 6.876711 6.824813 10.753917 11.593427 2.837292 2.841270 12.244272 12.989034 2.180895 2.181618 13.211281 1.109498 8.139068 5.667886 10.666120 4.088837 6.037380 7.748222 10.646960 10.121845 11.585304 11.510843 2.661041 3.848228 3.853650 2.672629 12.556152 12.459154 13.231816 13.773386 2.503897 3.094261 3.093579 2.502777 14.243882 13.223824 1.780340 0.000000 0.9154440 0.0914445 0.0910289 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= 243 245 245 245 245 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15225 NPrTT= 76758 LenC2= 11820 LenP2D= 36540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.86D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 240 240 240 240 240 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -998.365005930273 -998.525082936213 -0.160077005940 -998.632714511046 -0.107631574832 -997.761963197084 0.870751313962 -998.807339403272 -1.045376206189 -998.860569234865 -0.053229831592 -998.880734065022 -0.020164830157 -998.881271214137 -0.000537149116 -998.881312363054 -0.000041148917 -998.881317542908 -0.000005179854 -998.881798059497 -0.000480516589 -998.881797298730 0.000000760767 -998.881798412332 -0.000001113603 -998.881798475533 -0.000000063200 -998.881798477946 -0.000000002413 -998.881798478535 -0.000000000589 -998.881798478685 -0.000000000150 -998.881798478694 -0.000000000009 -998.881798479 18 9.958067226432e+02 -5.812962905357e+03 2.078304268511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.73615299e-03 1.94927616e+00 3.54934940e-03 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 8 8 8 8 8 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 -0.000774567 -0.070063526 0.002041446 -0.028680747 0.012084103 0.008763817 0.025983673 0.014088833 -0.008536388 0.027930663 -0.024448068 -0.019781360 -0.029667240 -0.024537763 0.020550308 0.039691683 0.007662163 -0.001341409 -0.040125936 0.008485651 0.001308648 0.000686283 0.031182602 -0.008526118 0.011417776 0.027199947 0.003165171 -0.010942931 0.003873514 -0.002059044 0.001407493 -0.007075955 0.004554827 0.010891352 0.003830982 0.002016421 -0.001533688 -0.007103431 -0.004731672 0.002595753 0.000484128 -0.000184885 0.003044254 0.000762360 0.001940189 -0.002550160 0.000526908 0.000079335 -0.003047436 0.000823748 -0.001880591 0.004621229 0.000964341 0.002021435 -0.004614853 0.000956583 -0.001921418 -0.023348982 0.009714342 -0.000631652 0.017067749 0.008149213 0.003442557 0.005741340 -0.004315932 -0.005303957 -0.005690593 -0.004340849 0.005280894 -0.009272320 0.001793346 -0.005839485 0.009153423 0.001623127 0.005579784 -0.003840668 -0.000075589 0.006502636 -0.002098607 0.002737890 -0.006052885 -0.002463609 -0.005219904 -0.005060007 -0.004137122 0.005615046 0.005928518 0.003828280 -0.000062418 -0.006502518 0.002093522 0.002723877 0.006082128 0.002462261 -0.005194128 0.005095009 0.004174291 0.005646912 -0.005959103 0.000987710 0.006818776 0.000228538 0.004833656 -0.001165367 -0.006295104 0.004310148 -0.002756806 -0.005824441 0.001606099 -0.005294037 0.004205758 -0.000985839 0.006807310 -0.000211542 -0.004870933 -0.001186003 0.006314661 -0.004301916 -0.002765593 0.005807075 -0.001593730 -0.005296969 -0.004226139 0.007011671 0.001036104 0.002183406 -0.003533102 0.002108400 0.006736189 -0.007021737 0.001055843 -0.002199527 0.003556408 0.002146290 -0.006759507 0.070063526 0.011840246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.934879607238 -998.934902076157 -0.000022468919 -998.934901948639 0.000000127518 -998.934902129028 -0.000000180389 -998.934902150525 -0.000000021497 -998.934902155331 -0.000000004807 -998.934902156165 -0.000000000833 -998.934902156138 0.000000000026 -998.934902156 8 9.941231550526e+02 -5.662567529089e+03 2.004480319401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 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 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 -18.812107 -18.811936 -18.800867 -18.770200 -18.770109 -10.039208 -10.039151 -9.981626 -9.981491 -9.962904 -9.962881 -9.900305 -9.900261 -9.900155 -9.900093 -9.899931 -9.899855 -9.899846 -9.899696 -9.896724 -9.896717 -1.020075 -1.014884 -0.984796 -0.938857 -0.938600 -0.763679 -0.763418 -0.694380 -0.691636 -0.678118 -0.678060 -0.658613 -0.641079 -0.570484 -0.569950 -0.556814 -0.556601 -0.514645 -0.510421 -0.506365 -0.506214 -0.478135 -0.467554 -0.436427 -0.434800 -0.421251 -0.414192 -0.407035 -0.406633 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0.448481 0.451132 0.463966 0.464702 0.474114 0.475298 0.483357 0.488963 0.491778 0.496629 0.506576 0.516515 0.522796 0.523110 0.545070 0.633340 0.634491 0.638158 0.670400 0.687842 0.689481 0.696115 0.699065 0.718523 0.737297 0.753833 0.786351 0.818943 0.819773 0.826547 0.837491 0.845227 0.859502 0.868198 0.880410 0.900638 0.903399 0.924596 0.937283 0.949948 0.953321 0.959777 0.961093 0.964508 0.980353 1.001902 1.007319 1.024639 1.043429 1.050418 1.069384 1.102233 1.104214 1.104461 1.105929 1.114969 1.133746 1.134223 1.165845 1.165941 1.177999 1.181561 1.194236 1.206314 1.212483 1.228610 1.261410 1.291889 1.311299 1.332233 1.381206 1.384248 1.392284 1.434615 1.440576 1.658741 1.664887 1.686947 1.792557 1.792682 22.303158 22.415344 22.456133 22.457974 22.560539 22.564856 22.580578 22.595101 22.595608 22.618253 22.646604 22.647126 22.660583 22.661725 22.676124 22.678059 41.478652 41.516436 41.519178 41.544664 41.557422 29.115106 29.115098 29.117696 29.117061 29.117069 15.956526 15.956698 15.955863 15.954629 15.959558 15.959561 15.958689 15.958674 15.956649 15.956643 15.958655 15.958662 15.956715 15.956681 15.958485 15.958481 2.399733 2.490014 2.418448 2.804382 2.807784 1.374943 1.383343 1.711256 1.571742 1.407226 1.406905 1.859524 1.676577 1.718578 1.552654 1.402078 1.396258 1.459342 1.822404 1.120137 1.140582 1.733872 1.550080 1.124514 1.068536 1.887067 1.551286 1.659932 1.706428 1.379811 1.060817 1.176147 1.425542 1.375866 1.566898 1.382512 1.469292 1.411320 1.445837 1.260380 1.488665 1.601382 1.559053 1.129031 1.124190 1.673054 1.685788 1.900545 1.316115 1.323440 1.650454 1.633656 1.313117 1.338310 1.956846 1.999660 2.400211 2.432066 2.472747 2.362395 2.466563 2.131196 2.123313 2.345435 2.235957 1.301831 1.274991 1.075669 1.121565 1.097506 1.056586 1.146968 1.159988 1.329564 1.406423 1.503639 1.245545 1.254289 1.194439 1.058215 1.808091 1.640897 1.512871 1.774801 1.397495 1.835343 1.414603 1.478118 1.569197 1.284128 1.405803 1.349631 1.420496 1.629850 1.180825 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2.947498 2.927562 2.961769 2.898004 2.880791 5.117675 5.162654 5.063842 5.260754 5.305403 57.416775 57.405512 57.419404 57.420272 57.408924 57.410736 57.401987 57.412164 57.411041 57.377651 57.372553 57.372432 57.375775 57.375770 57.388558 57.388691 105.846349 105.848675 105.847871 105.841440 105.839334 9.941231550526D+02 PT10217.400S Sun Jul 2 12:53:36 2017 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 O O O O O 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 -0.217945 -0.238964 -0.237597 -0.181611 -0.181642 0.060734 0.062256 -0.191880 -0.195575 -0.466466 -0.458454 -0.467021 -0.458798 -0.408176 -0.424903 -0.408222 -0.425355 -0.394856 -0.394957 0.198810 0.203246 0.226215 0.226447 0.254435 0.256218 0.211118 0.219057 0.260071 0.197806 0.211141 0.219072 0.260836 0.197758 0.213332 0.203522 0.208238 0.212105 0.213384 0.203611 0.208310 0.212167 0.209410 0.196785 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22.56054 22.56486 22.58058 22.59510 22.59561 22.61825 22.64660 22.64713 22.66058 22.66173 22.67612 22.67806 41.47865 41.51644 41.51918 41.54466 41.55742 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 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1.17430 0.81429 0.72288 0.62799 0.90680 0.85417 0.89297 0.16252 0.06618 0.16705 1.17430 0.81429 0.72288 0.62820 0.90719 0.85556 0.89122 0.16331 0.07010 0.16192 1.17460 0.81399 0.80773 0.21874 0.88278 0.75838 0.81270 0.00998 0.14778 0.07663 1.17460 0.81399 0.80764 0.21899 0.88325 0.75151 0.81903 0.00972 0.15413 0.07090 0.51279 0.25528 0.51276 0.25428 0.50675 0.20796 0.50669 0.20771 0.51111 0.28570 0.51301 0.24933 0.51293 0.26514 0.51134 0.28156 0.51106 0.28568 0.51306 0.25016 0.51297 0.26529 0.51126 0.28129 0.51431 0.27724 0.51270 0.28585 0.51300 0.28829 0.51459 0.27643 0.51430 0.27726 0.51269 0.28578 0.51299 0.28847 0.51457 0.27650 0.51466 0.28005 0.51290 0.29403 0.51468 0.27992 0.51289 0.29429 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 O O O O O 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 -0.247465 -0.279087 -0.278727 -0.237258 -0.237049 0.055877 0.053779 -0.243667 -0.243596 -0.435045 -0.447969 -0.434605 -0.447607 -0.402206 -0.397520 -0.402130 -0.397033 -0.389154 -0.388976 0.296700 0.296238 0.231925 0.232965 0.285288 0.285598 0.203186 0.237666 0.221937 0.207108 0.203254 0.236783 0.221740 0.207448 0.208455 0.201451 0.198709 0.208987 0.208439 0.201529 0.198534 0.208930 0.205282 0.193068 0.205401 0.192819 0.00000 -1.03975394e-03 5.53596311e-01 2.39800856e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0026 1.4071 0.0610 1.4084 -90.3432 -127.5176 -135.8402 -0.2754 9.4795 0.3337 27.5571 -9.6173 -17.9399 -0.2754 9.4795 0.3337 -0.2071 -73.7947 0.4574 -0.8943 -21.3539 0.2769 0.5714 -39.4594 2.2541 9.0198 -13249.7724 -946.8194 -876.2996 -20.6221 -244.5137 -23.2410 -0.5120 -194.8777 4.2932 -2502.8259 -2544.5525 -291.4161 2.9827 -90.2177 -11.8705 0 -998.9349022 9.363E-9 1.667E-5 20.4880658,-7.1502018,-13.3378639,-0.204786,7.047747,0.248123 C01 [X(C16H24O5)] -0.0010398 0.5535963 0.0239801 @ 0.000004027 0.000088194 0.000009980 0.000021601 -0.000011458 0.000005697 -0.000041638 -0.000002470 0.000004467 0.000004015 -0.000008942 -0.000002828 -0.000002942 -0.000016628 0.000009497 -0.000042387 -0.000011956 0.000016406 0.000066700 -0.000024161 -0.000013499 0.000017693 -0.000081673 -0.000016096 -0.000008002 -0.000033502 0.000020467 0.000021252 0.000023287 -0.000013926 -0.000003172 -0.000014468 -0.000003783 -0.000029260 0.000034579 0.000002839 -0.000003913 -0.000004123 0.000006510 -0.000001485 -0.000003979 -0.000017195 0.000002437 0.000002840 0.000002827 0.000003312 0.000003209 0.000003605 0.000005290 -0.000005512 0.000006873 0.000000185 -0.000001616 -0.000004600 -0.000001373 0.000001411 0.000000391 -0.000029914 0.000020408 -0.000023301 0.000019890 0.000042921 0.000007657 0.000007013 -0.000008259 -0.000012293 -0.000006532 0.000003021 0.000009636 -0.000008015 -0.000004329 0.000006538 0.000004035 0.000008551 0.000003120 0.000002173 -0.000000728 -0.000005216 0.000002089 -0.000006003 -0.000008396 0.000002401 0.000006928 0.000008746 0.000004208 0.000010997 0.000005534 0.000001005 -0.000008756 -0.000004325 -0.000000552 0.000002761 -0.000002324 -0.000006304 0.000000893 0.000009926 -0.000004378 -0.000001772 0.000004608 -0.000001105 0.000001146 -0.000010507 -0.000001205 -0.000004539 -0.000006709 -0.000000547 -0.000002318 -0.000004043 0.000004531 0.000001675 -0.000000900 0.000001594 0.000001906 -0.000005480 0.000000699 0.000005973 0.000002208 0.000000030 0.000002103 0.000011458 -0.000003542 -0.000005623 0.000010341 0.000003012 0.000000788 -0.000011189 0.000002095 0.000006694 -0.000007205 -0.000003453 -0.000001310 0.000003872 -0.000001569 -0.000006160 0.000000614 272.16819999999984 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,6,7,8,9,20,21,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:45OOOO1O1CCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s1;s1s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s2s4s8;s3s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000128605 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H24O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,6,7,8,9,20,21,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:45OOOO1O1CCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s1;s1s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s2s4s8;s3s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17649.inp" -scrdir="/scratch/" chk=000128605-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 000128605 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 16 16 16 16 16 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 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 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 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 (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| 0.000108 0.000036 0.079551 0.025763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.185616e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1665.0291396590 258 600 258 80 80 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,6,7,8,9,20,21,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:45OOOO1O1CCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s1;s1s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s2s4s8;s3s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.922577 0.000000 2.914665 5.053081 0.000000 3.629170 2.341209 5.067576 0.000000 3.636925 5.059003 2.341338 5.918868 0.000000 4.362267 1.509136 6.526732 2.806599 6.464993 0.000000 4.360932 6.523930 1.509127 6.467457 2.809158 7.990495 0.000000 1.505452 2.400583 2.863485 2.425913 3.748313 3.802933 4.357961 0.000000 1.505095 2.862449 2.399971 3.753030 2.426363 4.359934 3.803587 1.510317 0.000000 5.365139 2.492922 7.026796 3.308482 6.749420 1.538625 8.394090 4.516425 4.974462 0.000000 4.910509 2.434732 7.354120 4.224392 7.013162 1.533023 8.810964 4.778351 5.023567 2.553285 0.000000 5.350493 7.006573 2.490122 6.726824 3.322894 8.378502 1.538588 4.950615 4.511956 8.515498 9.348165 0.000000 4.903617 7.357666 2.433679 7.026641 4.221901 8.815786 1.533128 5.029226 4.777062 9.366878 9.653907 2.554617 0.000000 6.778719 3.860105 8.569054 4.503986 8.260148 2.527162 9.942676 5.993193 6.490951 1.550394 2.987021 10.041314 10.895730 0.000000 6.426273 3.824043 8.840281 5.216841 8.476400 2.525670 10.297657 6.194569 6.529098 2.987500 1.550752 10.756951 11.144641 2.553363 0.000000 6.770501 8.550579 3.858977 8.234859 4.522235 9.927368 2.528848 6.469880 5.992427 10.039231 10.879508 1.550220 2.988023 11.557972 12.295243 0.000000 6.424357 8.840985 3.823539 8.480715 5.220422 10.299309 2.526577 6.530367 6.195548 10.770695 11.144104 2.987306 1.550651 12.307336 12.636437 2.553142 0.000000 7.170405 4.324975 9.246199 5.515073 8.727973 2.960146 10.646303 6.680281 6.982707 2.558668 2.560274 10.896052 11.617150 1.547542 1.548013 12.418985 13.056550 0.000000 7.156104 9.230407 4.320919 8.708405 5.526091 10.632270 2.960349 6.964797 6.675800 10.894365 11.602384 2.557805 2.559909 12.417011 13.043504 1.547491 1.547875 13.290914 0.000000 2.579205 1.383678 4.326732 1.254966 4.907196 2.467186 5.797658 1.505840 2.628575 3.204461 3.682197 6.216588 6.487770 4.601873 4.948515 7.757589 7.976393 5.372035 8.313283 0.000000 2.580418 4.323072 1.383585 4.911858 1.254939 5.798520 2.468550 2.626889 1.506032 6.239620 6.479773 3.208184 3.680202 7.780335 7.974365 4.608499 4.950038 8.331719 5.373912 3.941998 0.000000 4.630562 2.118884 6.857881 2.479065 7.137336 1.107753 8.342756 4.010922 4.881064 2.178373 2.192767 8.748968 9.012768 2.823297 2.838147 10.295333 10.520330 3.398114 10.875231 2.566681 6.325040 0.000000 4.645560 6.859027 2.119885 7.142989 2.475740 8.346030 1.107697 4.885820 4.015378 8.767190 9.011428 2.178878 2.193223 10.314157 10.522700 2.829830 2.843559 10.893565 3.404478 6.328470 2.567259 8.804927 0.000000 2.189752 3.366760 2.545397 2.634421 4.036711 4.651682 3.926226 1.094844 2.250191 5.254492 5.752717 4.425275 4.403607 6.707357 7.106370 5.899774 5.883028 7.538494 6.251284 2.195040 2.833165 4.696136 4.664440 0.000000 2.190015 2.542405 3.366912 4.044261 2.635110 3.929866 4.653312 2.250117 1.094847 4.460697 4.392125 5.258332 5.749967 5.932976 5.881269 6.714567 7.107458 6.276518 7.539635 2.835766 2.195530 4.661131 4.697977 3.173508 0.000000 5.382719 2.685254 6.847519 3.947159 6.215890 2.165852 8.142439 4.621646 4.743573 1.108084 2.809933 8.225140 9.250190 2.188593 3.383631 9.718714 10.600450 2.833105 10.691503 3.560598 5.897924 3.083303 8.403073 5.434873 4.052574 0.000000 5.385658 2.761846 6.712939 2.780515 6.661425 2.179422 8.031515 4.280455 4.927802 1.104747 3.505078 8.013264 8.967973 2.197097 3.987557 9.518508 10.334486 3.519323 10.348835 2.978818 6.079215 2.482520 8.517620 4.824266 4.606737 1.790378 0.000000 4.586887 2.670079 7.279650 4.410034 7.103381 2.173836 8.752304 4.735865 5.007076 3.506037 1.105226 9.454286 9.466644 3.989233 2.202454 10.970211 10.981887 3.524068 11.577754 3.801162 6.486816 2.507486 8.934791 5.705899 4.488265 3.809963 4.334789 0.000000 4.915029 2.628418 7.187804 4.757135 6.505518 2.162367 8.578524 4.881151 4.793461 2.813320 1.107643 9.101407 9.544228 3.389352 2.188745 10.601641 10.985246 2.839417 11.425796 4.003823 6.154573 3.093784 8.660552 5.926249 3.972739 2.615412 3.813646 1.783194 0.000000 5.348660 6.815796 2.677779 6.180965 3.957937 8.115761 2.165484 4.705448 4.607523 8.214118 9.220647 1.108135 2.813446 9.709136 10.575175 2.187676 3.385059 10.680922 2.832127 5.862218 3.558846 8.373924 3.083079 4.000413 5.431605 8.044161 7.597887 9.351580 9.090147 0.000000 5.376075 6.689281 2.760731 6.633677 2.800599 8.013892 2.178797 4.900881 4.278215 8.012206 8.946794 1.104847 3.505677 9.521786 10.320531 2.197504 3.986917 10.351407 3.519036 6.051810 2.985440 8.498277 2.480230 4.565582 4.832425 7.607105 7.548231 9.154239 8.605673 1.790283 0.000000 4.593869 7.297836 2.672715 7.137304 4.399907 8.770470 2.173633 5.031509 4.739607 9.485039 9.478830 3.506766 1.105232 10.997375 10.993306 3.989507 2.202384 11.602832 3.523743 6.513213 3.798065 8.949966 2.505036 4.525979 5.702519 9.392066 9.187958 9.173022 9.382088 3.813636 4.334303 0.000000 4.884724 7.181088 2.621531 6.510712 4.754349 8.573619 2.162016 4.786221 4.870097 9.111833 9.533749 2.817512 1.107699 10.608588 10.974739 3.392840 2.189282 11.429917 2.840447 6.152378 3.997273 8.651948 3.093410 3.972333 5.916840 9.111684 8.620097 9.359445 9.540184 2.622492 3.817407 1.782698 0.000000 7.548912 4.666270 9.073193 5.165620 8.649624 3.486592 10.373653 6.653242 7.087950 2.184261 3.989643 10.320764 11.400787 1.106203 3.516435 11.798586 12.753677 2.195351 12.739999 5.319308 8.264842 3.825697 10.746740 7.308420 6.506658 2.510710 2.532011 5.035206 4.212653 9.975927 9.727742 11.591254 11.113681 0.000000 7.046813 4.206586 8.914328 4.380268 8.874263 2.804683 10.318211 6.214437 6.935628 2.184075 3.402915 10.434481 11.152357 1.109413 2.837712 11.958168 12.588985 2.182618 12.715159 4.735218 8.264605 2.647207 10.778510 6.826954 6.515598 3.099608 2.504912 4.227198 4.074579 10.006615 10.008119 11.241448 10.768066 1.777729 0.000000 6.699248 4.178627 9.194146 5.148728 9.091119 2.809664 10.683115 6.424801 6.979538 3.409389 2.186676 11.162490 11.413889 2.839329 1.109544 12.710963 12.932672 2.181592 13.362308 5.094935 8.462369 2.670805 10.993969 7.244225 6.472355 4.074987 4.231078 2.513804 3.100972 10.893193 10.811256 11.244331 11.152630 3.850094 2.673447 0.000000 7.000138 4.613097 9.504792 6.206125 8.996431 3.483311 10.946614 6.959271 7.144671 3.987645 2.184006 11.484163 11.802347 3.515749 1.106197 13.006969 13.289688 2.194998 13.765611 5.825307 8.571912 3.844394 11.083664 7.924922 6.422563 4.202243 5.031923 2.537890 2.506380 11.378947 11.029153 11.582302 11.703418 4.362573 3.850136 1.777740 0.000000 7.532726 9.043856 4.663076 8.608684 5.187201 10.347645 3.487556 7.055328 6.648650 10.307341 11.374940 2.183804 3.990475 11.788178 12.732479 1.106226 3.516280 12.732356 2.195353 8.228957 5.325358 10.717260 3.831533 6.458100 7.315060 9.974216 9.712212 11.555355 11.096542 2.508230 2.532880 5.035492 4.216138 11.933013 12.190541 13.153303 13.486456 0.000000 7.056793 8.907026 4.211626 8.859419 4.403176 10.313795 2.809445 6.926946 6.223769 10.442670 11.147501 2.185118 3.404801 11.969274 12.588892 1.109427 2.837520 12.729263 2.182675 8.253072 4.748495 10.770447 2.658094 6.495096 6.842512 10.026293 10.014102 11.225226 10.772672 3.099733 2.506093 4.228048 4.078361 12.211831 12.447597 13.078012 13.230466 1.777421 0.000000 6.714458 9.203536 4.182097 9.102899 5.152790 10.693184 2.811385 6.990526 6.433245 11.183648 11.422527 3.407943 2.186712 12.731346 12.942351 2.837756 1.109546 13.384786 2.181414 8.472863 5.100145 11.000062 2.677861 6.483253 7.250622 10.925606 10.831503 11.242056 11.172451 4.075154 4.228712 2.513575 3.101403 13.182411 13.086529 13.308214 13.526135 3.848719 2.671705 0.000000 6.994314 9.507593 4.611724 9.005203 6.207109 10.949671 3.483945 7.148273 6.958479 11.498509 11.803272 3.987918 2.183887 13.018387 13.289698 3.515593 1.106197 13.777850 2.194847 8.577179 5.824890 11.082560 3.849007 6.429944 7.923183 11.404802 11.043977 11.573072 11.715791 4.204561 5.031766 2.538214 2.506352 13.506422 13.229552 13.516025 13.948330 4.362511 3.849424 1.777878 0.000000 8.225299 5.381196 10.329053 6.398847 9.829851 3.959359 11.733187 7.724736 8.079025 3.518321 3.519227 11.959149 12.688443 2.190545 2.190408 13.481305 14.132487 1.106766 14.351218 6.371715 9.432764 4.217272 11.995177 8.551555 7.382805 3.845881 4.361423 4.366263 3.851332 11.713686 11.411667 12.674568 12.471923 2.541820 2.500171 2.495907 2.542234 13.769127 13.807540 14.477431 14.841586 0.000000 7.267136 4.512829 9.204786 5.996003 8.410313 3.384698 10.544880 6.839272 6.907738 2.839520 2.843515 10.767054 11.620210 2.181015 2.182046 12.258584 13.014880 1.109494 13.224330 5.672378 8.169824 4.086362 10.696533 7.755162 6.076284 2.663767 3.849440 3.855279 2.673652 10.647492 10.135144 11.621864 11.526978 2.503503 3.094242 3.093811 2.502265 12.560700 12.485780 13.267159 13.798573 1.780137 0.000000 8.215927 10.314504 5.378833 9.808583 6.413169 11.719793 3.960841 8.062538 7.723147 11.956920 12.675702 3.517707 3.519024 13.478943 14.121229 2.190564 2.190384 14.352307 1.106741 9.414439 6.376197 11.976961 4.226397 7.357926 8.555813 11.724171 11.407204 12.652094 12.470375 3.844248 4.361630 4.366170 3.851634 13.775907 13.792519 14.456236 14.831976 2.541560 2.500476 2.496861 2.541221 15.414602 14.258592 0.000000 7.234375 9.177147 4.502366 8.378591 6.003074 10.518978 3.381557 6.876711 6.824813 10.753917 11.593427 2.837292 2.841271 12.244272 12.989034 2.180895 2.181619 13.211280 1.109498 8.139068 5.667887 10.666121 4.088838 6.037380 7.748222 10.646961 10.121845 11.585304 11.510843 2.661041 3.848228 3.853650 2.672629 12.556153 12.459155 13.231817 13.773386 2.503896 3.094261 3.093579 2.502776 14.243882 13.223824 1.780340 0.000000 C16H24O5 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 0 272.16819999999984 AuxInfo=1/0/N:18,19,14,15,16,17,10,11,12,13,6,7,8,9,20,21,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:15.3,16.3,17.1,18.1/rA:45OOOO1O1CCCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s3;s1;s1s8;s6;s6;s7;s7;s10;s11;s12;s13;s14s15;s16s17;s2s4s8;s3s5s9;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9154439 0.0914445 0.0910289 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= 15225 NPrTT= 76758 LenC2= 11820 LenP2D= 36540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.86D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 240 240 240 240 240 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -998.446945659237 -998.590633033506 -0.143687374270 -998.664996231004 -0.074363197498 -997.893196161627 0.771800069378 -998.874958439461 -0.981762277835 -998.902010205910 -0.027051766449 -998.934202220844 -0.032192014934 -998.935140703608 -0.000938482764 -998.935169968094 -0.000029264486 -998.934913949902 0.000256018192 -998.934910121897 0.000003828005 -998.934914628790 -0.000004506892 -998.934914643603 -0.000000014813 -998.934914661887 -0.000000018284 -998.934914663053 -0.000000001166 -998.934914663105 -0.000000000052 -998.934914663093 0.000000000012 -998.934914663141 -0.000000000047 -998.934914663 18 9.941230854428e+02 -5.662567391928e+03 2.004480252163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 33411 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864303. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 2.41D+02 4.59D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.71D+02 2.80D+00. 135 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 4.25D-01 1.30D-01. 135 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.64D-04 1.14D-03. 72 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 1.63D-08 1.03D-05. 5 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 1.19D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 5.30D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 619 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.037 -0.093 153.275 2.395 -0.863 163.658 301.096 0.529 258.100 -6.663 -5.167 342.082 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3497S Sun Jul 2 13:08:33 2017 -18.81211 -18.81193 -18.80087 -18.77020 -18.77011 -10.03921 -10.03915 -9.98163 -9.98149 -9.96290 -9.96288 -9.90031 -9.90026 -9.90016 -9.90010 -9.89993 -9.89986 -9.89984 -9.89970 -9.89673 -9.89671 -1.02008 -1.01488 -0.98480 -0.93886 -0.93860 -0.76368 -0.76342 -0.69438 -0.69164 -0.67812 -0.67806 -0.65861 -0.64108 -0.57048 -0.56995 -0.55681 -0.55660 -0.51465 -0.51042 -0.50637 -0.50621 -0.47814 -0.46756 -0.43643 -0.43480 -0.42125 -0.41419 -0.40704 -0.40663 -0.40008 -0.39828 -0.39241 -0.39093 -0.38344 -0.37513 -0.36343 -0.35861 -0.34942 -0.34557 -0.34147 -0.34036 -0.33494 -0.33200 -0.30808 -0.30798 -0.30172 -0.30058 -0.29563 -0.28696 -0.28611 -0.28251 -0.28146 -0.27843 -0.27826 -0.25649 -0.25470 -0.25288 -0.23361 -0.22452 -0.08340 -0.06570 0.03490 0.04837 0.05896 0.06726 0.08798 0.09212 0.09859 0.09861 0.10400 0.10484 0.10721 0.10735 0.11278 0.11342 0.11873 0.12248 0.12441 0.13500 0.13577 0.15503 0.16408 0.16610 0.16781 0.17273 0.17425 0.17911 0.17919 0.18087 0.18481 0.18667 0.19560 0.19596 0.19976 0.20488 0.20508 0.20566 0.20708 0.20801 0.21753 0.21805 0.22011 0.22235 0.23318 0.24816 0.25174 0.26223 0.27102 0.28423 0.28806 0.29219 0.29408 0.29665 0.29816 0.30551 0.30587 0.31240 0.32329 0.32863 0.33915 0.34084 0.34595 0.35279 0.36203 0.36366 0.36509 0.36915 0.37708 0.38219 0.40112 0.40216 0.40321 0.40760 0.42397 0.43382 0.43716 0.44848 0.45113 0.46397 0.46470 0.47411 0.47530 0.48336 0.48895 0.49178 0.49663 0.50658 0.51651 0.52279 0.52310 0.54507 0.63334 0.63450 0.63815 0.67040 0.68784 0.68948 0.69613 0.69907 0.71853 0.73731 0.75383 0.78635 0.81894 0.81977 0.82654 0.83749 0.84523 0.85950 0.86820 0.88040 0.90064 0.90340 0.92460 0.93729 0.94995 0.95332 0.95977 0.96109 0.96451 0.98036 1.00190 1.00732 1.02464 1.04343 1.05042 1.06938 1.10223 1.10422 1.10446 1.10593 1.11497 1.13375 1.13423 1.16585 1.16594 1.17800 1.18156 1.19423 1.20631 1.21248 1.22861 1.26142 1.29188 1.31129 1.33224 1.38120 1.38425 1.39227 1.43462 1.44058 1.65874 1.66487 1.68693 1.79257 1.79269 22.30316 22.41534 22.45613 22.45797 22.56054 22.56486 22.58058 22.59510 22.59560 22.61825 22.64660 22.64713 22.66058 22.66172 22.67612 22.67806 41.47865 41.51644 41.51918 41.54466 41.55742 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 O O O O O 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 -0.247454 -0.279075 -0.278691 -0.237246 -0.237030 0.055944 0.053843 -0.243673 -0.243560 -0.435033 -0.448085 -0.434576 -0.447653 -0.402284 -0.397473 -0.402256 -0.397078 -0.389149 -0.388815 0.296627 0.296166 0.231910 0.232935 0.285284 0.285580 0.203188 0.237672 0.221959 0.207141 0.203243 0.236782 0.221753 0.207458 0.208476 0.201483 0.198709 0.208989 0.208458 0.201558 0.198539 0.208927 0.205279 0.193071 0.205381 0.192777 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 O O O O O C C C C C C C C C C C C C C C C -0.247454 -0.279075 -0.278691 -0.237246 -0.237030 0.287854 0.286778 0.041611 0.042020 0.005827 -0.018985 0.005449 -0.018442 0.007674 0.010224 0.007760 0.010388 0.009201 0.009343 0.296627 0.296166 0.00000 1.99179867e-03 5.53089289e-01 3.35690280e-02 2.42036778e+02 -9.33216790e-02 1.53275413e+02 2.39541816e+00 -8.62855191e-01 1.63657529e+02 -0.0003 0.0007 0.0008 2.5730 7.6791 10.6703 20.2547 29.6237 40.2078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8726 29.3278 40.1841 45.7705 68.8197 69.6556 72.2680 91.9528 115.5141 137.0243 146.4836 204.7291 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