Gaussian 09 GINC-KIMIK2070 CBGUSER 000102532 EM64L-G09RevD.01 26-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 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,6,7,4,5,9,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/rA:45OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s1;s2s8;s6;s7;s10;s11;s12;s13;s14s15;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13729.inp" -scrdir="/scratch/" chk=000102532.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102532 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 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 17 17 17 3 8 3 9 4 5 6 18 19 7 20 21 10 22 23 11 24 25 9 17 26 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 16 39 40 41 42 43 44 45 1.4417 1.4297 1.4421 1.4277 1.5422 1.5439 1.5366 1.0932 1.0992 1.5356 1.093 1.0988 1.5353 1.0978 1.0918 1.5364 1.0973 1.0915 1.5081 1.5137 1.0965 1.0957 1.0932 1.5357 1.097 1.0968 1.5349 1.0969 1.0969 1.534 1.0916 1.0973 1.5355 1.0917 1.0977 1.5357 1.0976 1.0919 1.5349 1.098 1.0923 1.097 1.097 1.0955 1.0952 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 10 10 22 5 5 5 11 11 24 1 1 1 9 9 17 2 2 2 8 8 27 6 6 6 12 12 29 7 7 7 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 16 16 39 14 14 14 15 15 41 8 8 8 43 43 44 1 2 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 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 8 9 2 4 5 4 5 5 6 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 9 17 26 17 26 26 8 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 16 39 40 39 40 40 15 41 42 41 42 42 43 44 45 44 45 45 104.9057 104.8695 109.0796 108.5071 108.2993 108.3414 108.5215 114.007 114.5116 109.66 108.6136 112.1221 107.1888 104.1362 114.5189 109.4795 108.6531 111.5016 107.4528 104.714 113.4672 107.9784 111.6869 108.1853 109.6775 105.4565 113.4403 108.3395 111.0457 108.064 109.5894 106.0416 103.0416 110.514 107.6875 113.9637 110.8243 110.4202 103.1101 108.071 110.4488 112.5229 113.2853 109.1573 114.3224 108.9276 108.8765 108.8899 108.9446 106.6006 114.4118 108.9456 108.8341 108.894 108.8805 106.5891 113.339 109.3876 108.4271 111.2022 108.1881 105.9886 113.4019 109.584 108.3184 111.8561 107.9047 105.3874 113.6807 108.1903 111.138 108.2817 109.4786 105.7146 113.739 107.9035 111.7622 108.209 109.6482 105.1416 114.83 108.7202 108.8598 108.8579 108.7164 106.54 111.0952 110.2955 111.2462 106.5343 108.7951 108.7289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 8 8 8 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 17 17 17 26 26 26 1 1 1 9 9 9 26 26 26 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 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 3 3 3 8 8 8 3 3 3 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 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 16 16 16 16 16 16 16 16 16 2 4 5 9 17 26 1 4 5 8 27 28 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 2 27 28 2 27 28 2 27 28 43 44 45 43 44 45 43 44 45 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 16 39 40 16 39 40 16 39 40 15 41 42 15 41 42 15 41 42 14 41 42 14 41 42 14 41 42 -12.3236 105.5101 -130.255 31.0367 153.1643 -86.1499 -12.8057 -130.7437 104.9858 31.3597 -87.9613 152.6936 -172.1287 60.829 -52.3739 -53.8261 179.1316 65.9288 67.1048 -59.9375 -173.1404 -54.6945 179.244 65.431 -172.9817 60.9569 -52.8562 66.1878 -59.8736 -173.6867 -152.6751 87.4192 -28.0852 -26.9074 -146.8131 97.6825 86.7776 -33.1281 -148.6325 -167.8156 72.199 -43.8715 -42.8124 -162.7977 81.1317 71.3936 -48.5917 -164.6623 70.3379 -51.7071 -167.5844 -169.874 68.0809 -47.7964 -55.3302 -177.3753 66.7474 70.2358 -51.8896 -167.7399 -169.6224 68.2522 -47.598 -54.4977 -176.6231 67.5267 -39.2889 76.9026 -158.6794 -159.0642 -42.8727 81.5454 75.6573 -168.1512 -43.7332 -56.5822 61.3151 -177.9479 58.8833 176.7806 -62.4824 -175.624 -57.7267 63.0103 69.7144 -54.9946 -170.1476 -168.2199 67.0711 -48.0818 -52.326 -177.035 67.812 69.9431 -55.826 -170.3111 -167.9034 66.3275 -48.1575 -52.0559 -177.825 67.6899 -167.9674 71.7238 -43.9155 -44.2453 -164.5541 79.8066 71.7587 -48.5501 -164.1894 -152.4969 87.4492 -27.6717 -27.9482 -148.0021 96.877 87.5216 -32.5323 -147.6532 66.318 -171.4847 -55.8013 -173.4248 -51.2275 64.4559 -58.6276 63.5698 179.2531 66.9301 -55.1927 -170.873 -173.1888 64.6884 -50.9919 -59.0201 178.8571 63.1768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12561 NPrTT= 61866 LenC2= 11582 LenP2D= 37279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.47D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00272 0.00293 0.00303 0.00456 0.00492 0.00539 0.00921 0.00952 0.01027 0.01075 0.01239 0.01710 0.01831 0.03301 0.03312 0.03333 0.03343 0.03360 0.03759 0.03924 0.04028 0.04136 0.04195 0.04526 0.04561 0.04640 0.04653 0.04711 0.04726 0.04735 0.04746 0.04761 0.04796 0.05150 0.05244 0.05625 0.05728 0.05775 0.05893 0.06054 0.07548 0.07619 0.08143 0.08452 0.08508 0.08524 0.08539 0.08543 0.08556 0.08616 0.08633 0.08637 0.08661 0.08748 0.08846 0.09726 0.10686 0.11130 0.11975 0.12296 0.12362 0.12385 0.12394 0.12613 0.12724 0.12779 0.13358 0.13544 0.14043 0.15066 0.15160 0.15818 0.15991 0.16055 0.20428 0.20635 0.21858 0.21923 0.21965 0.22277 0.23828 0.24590 0.26154 0.27726 0.27927 0.27994 0.28461 0.28705 0.28855 0.28914 0.28973 0.29040 0.29146 0.29369 0.29756 0.31195 0.32428 0.33797 0.33840 0.33874 0.33925 0.33940 0.33950 0.33967 0.33996 0.34018 0.34022 0.34024 0.34031 0.34073 0.34079 0.34125 0.34172 0.34214 0.34333 0.34462 0.34474 0.34525 0.34554 0.34589 0.34606 0.34620 0.34654 0.35235 0.35548 0.37480 0.38295 0.41363 RFO step: Lambda=-2.99291375D-07. 1 2 3 0.00226866 0.00000256 0.00000000 0.00000615 0.00000605 0.00000605 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.81540 2.81224 2.83093 2.78568 2.91193 2.91180 2.92897 2.08910 2.09114 2.92978 2.08902 2.09105 2.93372 2.08947 2.09131 2.93309 2.08948 2.09135 2.91167 2.88453 2.09906 2.09770 2.08265 2.93520 2.09685 2.09664 2.93496 2.09682 2.09664 2.93156 2.09296 2.09525 2.93175 2.09270 2.09537 2.93543 2.09546 2.09263 2.93469 2.09589 2.09263 2.09728 2.09727 2.08664 2.08510 2.08929 1.88095 1.86526 1.84442 1.92165 1.87976 1.87490 1.91466 2.02072 2.00063 1.87781 1.87880 1.92716 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1.84521 1.98654 1.90163 1.90849 1.91485 1.90197 1.84503 1.99815 1.90008 1.91231 1.90311 1.89982 1.84411 1.99881 1.89947 1.91236 1.90221 1.90135 1.84322 1.99983 1.90022 1.90129 1.90044 1.90094 1.85576 1.92830 1.92658 1.93017 1.88877 1.90023 1.88874 -0.21097 1.80860 -2.25670 0.53603 2.68160 -1.48887 -0.22254 -2.27362 1.79928 0.55140 -1.52044 2.66253 -2.99335 1.13945 -0.85678 -0.99325 3.13955 1.14331 1.15316 -0.99723 -2.99346 -0.99167 3.14125 1.14448 -2.99093 1.14200 -0.85477 1.16700 -0.98326 -2.98003 -2.79013 1.35256 -0.65766 -0.66649 -2.80698 1.46598 1.37658 -0.76391 -2.77413 -2.78032 1.36248 -0.64754 -0.65642 -2.79681 1.47636 1.38619 -0.75419 -2.76421 1.23685 -0.89994 -2.91900 -2.91870 1.22769 -0.79137 -0.90709 -3.04388 1.22025 1.23359 -0.90546 -2.92459 -2.92120 1.22294 -0.79619 -0.91039 -3.04943 1.21462 -0.66229 1.41616 -2.68797 -2.71450 -0.63605 1.54301 1.35376 -2.85097 -0.67192 -1.03808 1.05038 3.14000 0.94768 3.03614 -1.15742 -3.13072 -1.04226 1.04736 1.22251 -0.91907 -2.92725 -2.92648 1.21512 -0.79306 -0.90576 -3.04734 1.22766 1.22105 -0.92195 -2.93070 -2.92564 1.21455 -0.79420 -0.90571 -3.04871 1.22573 -2.79107 1.35746 -0.65141 -0.65837 -2.79303 1.48129 1.35449 -0.78016 -2.78903 -2.80209 1.34760 -0.65990 -0.66635 -2.79984 1.47584 1.34606 -0.78743 -2.79494 1.16327 -2.98747 -0.97064 -2.98692 -0.85446 1.16236 -0.98315 1.14930 -3.11706 1.15941 -0.97292 -2.98967 -2.99177 1.15909 -0.85767 -0.98872 -3.12105 1.14538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000022 0.008016 0.002269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.521346e-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 1 1 2 2 3 3 4 4 4 5 5 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 17 17 17 3 8 3 9 4 5 6 18 19 7 20 21 10 22 23 11 24 25 9 17 26 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 16 39 40 41 42 43 44 45 1.4898 1.4882 1.4981 1.4741 1.5409 1.5409 1.5499 1.1055 1.1066 1.5504 1.1055 1.1065 1.5525 1.1057 1.1067 1.5521 1.1057 1.1067 1.5408 1.5264 1.1108 1.1101 1.1021 1.5532 1.1096 1.1095 1.5531 1.1096 1.1095 1.5513 1.1075 1.1088 1.5514 1.1074 1.1088 1.5534 1.1089 1.1074 1.553 1.1091 1.1074 1.1098 1.1098 1.1042 1.1034 1.1056 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 3 3 1 1 1 2 2 4 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 10 10 22 5 5 5 11 11 24 1 1 1 9 9 17 2 2 2 8 8 27 6 6 6 12 12 29 7 7 7 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 16 16 39 14 14 14 15 15 41 8 8 8 43 43 44 1 2 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 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 8 9 2 4 5 4 5 5 6 18 19 18 19 19 7 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 9 17 26 17 26 26 8 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 16 39 40 39 40 40 15 41 42 41 42 42 43 44 45 44 45 45 107.7708 106.8714 105.6776 110.1023 107.7025 107.4237 109.7017 115.779 114.6278 107.5908 107.6474 110.4181 109.7519 106.4469 114.5493 107.6471 107.703 110.4132 109.7356 106.4417 113.3465 108.6789 110.0705 109.9996 108.8846 105.5722 113.3719 108.7223 110.045 109.9544 108.8866 105.5698 101.7537 108.4953 109.1017 116.1124 109.8445 110.9839 103.4985 111.1297 107.1324 110.5986 114.1538 110.1064 114.0197 109.0283 108.9779 109.293 108.8965 106.344 114.1242 109.0601 108.9426 109.3134 108.7605 106.3522 113.8702 108.7867 109.4331 109.7244 108.9894 105.7183 113.8153 108.9554 109.3474 109.7256 108.971 105.7102 114.4791 108.8575 109.5801 109.0384 108.8566 105.6591 114.535 108.8263 109.5854 108.9878 108.9275 105.5988 114.5798 108.8667 108.9399 108.8931 108.9153 106.3274 110.4786 110.371 110.6065 108.2102 108.8806 108.222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 8 8 8 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 1 1 1 17 17 17 26 26 26 1 1 1 9 9 9 26 26 26 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 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 3 3 3 8 8 8 3 3 3 9 9 9 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 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 16 16 16 16 16 16 16 16 2 4 5 9 17 26 1 4 5 8 27 28 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 2 27 28 2 27 28 2 27 28 43 44 45 43 44 45 43 44 45 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 16 39 40 16 39 40 16 39 40 15 41 42 15 41 42 15 41 42 14 41 42 14 41 42 14 41 -12.0178 103.6977 -129.2205 30.6514 153.5834 -85.3887 -12.795 -130.326 103.0517 31.6075 -87.1213 152.5615 -171.5067 65.2672 -49.0976 -56.8958 179.8781 65.5134 66.0578 -57.1683 -171.5331 -56.8513 179.9397 65.5259 -171.4078 65.3832 -49.0307 66.8466 -56.3624 -170.7763 -159.7859 77.5885 -37.5761 -38.0908 -160.7165 84.119 78.9523 -43.6734 -158.8379 -159.4016 77.982 -37.1902 -37.6928 -160.3092 84.5186 79.3313 -43.2852 -158.4574 70.9429 -51.4909 -167.1734 -167.1659 70.4004 -45.2821 -51.9243 -174.3581 69.9594 70.66 -51.8964 -167.5866 -167.4083 70.0354 -45.6548 -52.1933 -174.7497 69.5601 -37.9238 81.1715 -154.0065 -155.4943 -36.3989 88.423 77.5721 -163.3325 -38.5106 -59.584 60.0538 179.7882 54.193 173.8308 -66.4349 -179.4434 -59.8057 59.9287 69.9684 -52.7401 -167.7929 -167.743 69.5485 -45.5043 -51.9603 -174.6687 70.2785 69.9974 -52.8003 -167.8895 -167.5846 69.6176 -45.4716 -51.8564 -174.6541 70.2567 -160.008 77.699 -37.4019 -37.8147 -160.1078 84.7914 77.5093 -44.7838 -159.8847 -160.4354 77.3222 -37.6924 -38.0606 -160.303 84.6824 77.2441 -44.9984 -160.013 66.6949 -171.1241 -55.5703 -171.1105 -48.9295 66.6243 -56.3025 65.8785 -178.5677 66.3992 -55.7674 -171.3222 -171.4462 66.3872 -49.1676 -56.6987 -178.8653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,6,7,4,5,9,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/rA:45OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s1;s2s8;s6;s7;s10;s11;s12;s13;s14s15;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348934 0.000000 1.441715 1.442115 0.000000 2.422500 2.420299 1.542216 0.000000 2.420694 2.424394 1.543858 2.588304 0.000000 3.816630 2.916307 2.589615 1.536648 3.208362 0.000000 2.924391 3.818347 2.590245 3.199301 1.535625 3.989122 0.000000 1.429654 2.299884 2.276583 3.226982 3.455100 4.454037 4.260358 0.000000 2.300260 1.427748 2.274841 3.456233 3.221329 4.252448 4.455630 1.508060 0.000000 4.971265 4.434711 3.903325 2.568542 4.341841 1.535297 4.713042 5.747614 5.733347 0.000000 4.415604 4.990867 3.949777 4.502146 2.568200 4.945411 1.536382 5.689412 5.688093 5.480390 0.000000 5.336920 5.203695 4.355376 3.216318 4.340083 2.580257 4.250847 6.394954 6.480492 1.535708 4.706918 0.000000 5.336637 5.439447 4.522316 4.716634 3.216207 4.691550 2.581772 6.585784 6.420473 4.940615 1.534881 3.976964 0.000000 5.979522 5.533839 4.826013 4.064431 4.372171 3.206199 4.336081 7.055468 6.878264 2.564791 4.332081 1.534006 3.195517 0.000000 5.806256 6.129879 5.048830 4.791548 4.069043 4.714104 3.212105 7.142126 7.193963 4.495096 2.566261 3.187764 1.535483 2.587296 0.000000 6.572830 6.486411 5.589446 5.033020 4.816098 4.502926 4.338777 7.806279 7.728058 3.931759 3.886320 2.569839 2.571218 1.535743 1.534892 0.000000 2.419081 3.664175 3.592939 4.628226 4.461422 5.931389 5.021490 1.513705 2.533745 7.184783 6.368183 7.715684 7.491708 8.361003 8.117711 8.961212 0.000000 2.676325 3.367416 2.169811 1.093239 2.834845 2.195840 2.875627 3.769920 4.270919 2.649059 4.157343 2.832306 4.401909 3.854402 4.218231 4.590390 4.993748 0.000000 2.596349 2.702479 2.160722 1.099162 3.513893 2.137224 4.130955 3.020380 3.468208 3.005792 5.519377 3.916337 5.803585 4.954046 5.804717 5.993458 4.414861 1.729242 0.000000 3.366065 2.676483 2.168757 2.831871 1.092982 2.883315 2.187035 4.268907 3.763219 3.961477 2.721618 3.951794 2.836092 3.687823 3.764170 4.244598 5.397048 3.185253 3.845236 0.000000 2.699164 2.602509 2.162433 3.514064 1.098837 4.140572 2.139570 3.461807 3.014160 5.376236 2.876664 5.414897 3.741982 5.323824 4.842044 5.679715 4.211262 3.846213 4.310697 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0.000000 5.161027 4.814371 4.280676 2.767602 5.082040 2.182800 5.445268 5.841216 6.004521 1.109605 6.288021 2.186927 5.762544 3.536009 5.223678 4.785144 7.246434 2.821511 2.771171 4.854144 6.091271 2.589163 3.089786 6.220094 4.701223 5.428691 6.864274 6.355246 0.000000 5.992037 5.054885 4.769531 3.525004 5.227154 2.182062 5.774395 6.674873 6.445271 1.109495 6.290367 2.181685 5.441457 2.780717 5.088664 4.303377 8.155626 3.774501 3.881174 4.632956 6.177747 2.428367 2.569784 6.729958 5.242822 6.434475 7.178015 6.751381 1.776254 0.000000 4.820267 5.164855 4.283863 5.083852 2.771570 5.435656 2.182910 6.016410 5.815943 6.287118 1.109587 5.768864 2.187066 5.226215 3.535360 4.786264 6.574629 4.861998 6.095495 2.823096 2.778872 6.202843 4.683865 2.586151 3.090085 6.853437 5.439509 6.828326 7.070472 6.933825 0.000000 5.057288 5.993806 4.767390 5.227260 3.525782 5.765221 2.181313 6.455691 6.647417 6.291151 1.109496 5.448014 2.179799 5.088688 2.776599 4.299125 6.944937 4.638522 6.181623 3.772724 3.886152 6.716095 5.223744 2.428823 2.566222 7.167574 6.445980 7.714366 6.936552 7.076621 1.776334 0.000000 4.800070 5.120201 3.991199 2.866491 4.084152 2.787623 3.768009 6.011663 6.305143 2.178814 4.262588 1.107547 3.668010 2.189289 2.799780 2.712078 7.202348 2.126782 3.545730 3.913292 5.189002 3.841929 3.006365 4.619993 2.868458 5.999278 6.862573 7.028034 2.571276 3.089100 5.230486 4.696787 0.000000 6.367063 6.348433 5.456716 4.135599 5.650942 3.539147 5.482440 7.431678 7.630413 2.188114 5.801643 1.108756 4.886954 2.180664 3.843149 2.998093 8.717745 3.636538 4.599235 5.277934 6.746654 4.363083 3.837432 6.376419 4.626793 7.255528 8.283383 8.202735 2.427652 2.580582 6.730165 6.228315 1.766734 0.000000 5.117462 4.799641 3.990532 4.076538 2.869044 3.749900 2.792472 6.320571 5.986042 4.251808 2.180801 3.664890 1.107410 2.797569 2.189290 2.714520 7.366399 3.910695 5.181138 2.127426 3.549984 4.595999 2.843577 3.845825 3.014592 6.842745 6.010179 6.829721 5.220073 4.686168 2.574309 3.089176 3.526824 4.634860 0.000000 6.345488 6.365878 5.454030 5.643544 4.135894 5.464955 3.539274 7.642048 7.403206 5.792029 2.186938 4.883990 1.108820 3.837114 2.180561 2.996365 8.484506 5.275374 6.740023 3.635386 4.602716 6.353011 4.601914 4.361692 3.839835 8.264174 7.264147 8.323403 6.721872 6.218695 2.426297 2.577143 4.635975 5.665046 1.766581 0.000000 7.144799 6.544707 5.901249 4.962157 5.637381 3.868490 5.679627 8.203955 7.979489 2.987694 5.505759 2.179029 4.162289 1.108870 3.546446 2.183182 9.545959 4.755649 5.731124 4.863408 6.594902 4.575814 3.519698 6.752667 5.203100 8.250419 8.435089 8.542226 3.875171 2.758711 6.183875 6.110899 3.075710 2.407026 3.666096 4.585265 0.000000 5.729753 5.047492 4.414302 3.799172 3.967165 2.816966 4.181843 6.795319 6.462366 2.694251 4.067506 2.187298 2.871969 1.107374 2.826645 2.179709 8.097312 3.731365 4.751658 3.121811 4.869671 3.618847 2.107569 5.282784 3.927615 7.003777 6.806366 7.100417 3.769666 2.821394 4.635424 4.864715 2.692696 3.074902 2.105168 3.467218 1.765995 0.000000 6.533306 7.140306 5.891168 5.627860 4.957535 5.667311 3.864423 7.985902 8.170946 5.504179 2.983247 4.165497 2.178881 3.546654 1.109100 2.182346 8.805053 4.856109 6.586725 4.751444 5.729182 6.738573 5.182865 4.572025 3.516505 8.412709 8.256459 9.129739 6.183375 6.112942 3.870891 2.749370 3.669121 4.593688 3.075989 2.407639 4.353403 3.861570 0.000000 5.036332 5.724962 4.403652 3.957802 3.795284 4.171075 2.818333 6.471486 6.764267 4.067874 2.694907 2.878585 2.187452 2.830687 1.107371 2.180282 7.394212 3.114476 4.861875 3.726526 4.750080 5.271200 3.909320 3.623481 2.110556 6.785053 7.011904 7.688562 4.636085 4.868195 3.770364 2.820611 2.111600 3.478115 2.692015 3.075178 3.865744 3.126081 1.765471 0.000000 7.455515 7.270482 6.372228 5.857008 5.564740 5.205300 5.123415 8.739903 8.577673 4.770337 4.334087 3.543248 2.821895 2.181655 2.181653 1.109831 9.856453 5.401818 6.834979 4.875222 6.390299 6.113643 4.561773 6.124212 4.836837 9.048583 8.768779 9.354379 5.673156 4.917119 4.967080 4.667770 3.779940 3.902622 2.898024 2.793079 2.434361 2.540703 2.547096 3.091777 0.000000 7.261218 7.456248 6.367479 5.556823 5.858180 5.117011 5.208804 8.593204 8.716639 4.333789 4.770352 2.820382 3.544265 2.182608 2.181940 1.109827 9.691850 4.866087 6.380950 5.403463 6.837672 6.118974 4.826677 6.118317 4.568318 8.749236 9.061679 9.502997 4.966170 4.674635 5.673596 4.912202 2.891868 2.794947 3.781823 3.902932 2.550406 3.091806 2.435480 2.540060 1.776507 0.000000 2.696480 3.954558 3.853557 5.117235 4.304713 6.391294 4.782730 2.174532 2.832365 7.699629 6.066027 8.149910 7.278695 8.695231 7.983082 9.053407 1.104201 5.433185 5.094806 5.296498 3.808439 6.518037 6.517551 4.121905 5.239510 3.103158 2.517552 3.531644 7.785820 8.550870 6.002175 6.486410 7.448489 9.055182 7.134697 8.099118 9.683847 8.133866 8.601509 7.347827 9.751150 9.727727 0.000000 2.698344 4.487818 4.136659 4.957644 4.970975 6.409351 5.221995 2.172556 3.539899 7.493557 6.676935 7.954038 7.797045 8.784598 8.175762 9.181674 1.103388 5.123111 4.638999 5.992013 4.847397 6.572166 6.805153 4.574659 5.314603 2.528767 3.754345 4.108530 7.334496 8.430329 6.891944 6.985326 7.182018 8.707869 7.709686 8.743088 9.767210 8.414509 8.778551 7.349159 10.027945 9.686992 1.788355 0.000000 3.418262 4.267920 4.526554 5.510406 5.432913 6.741244 6.112152 2.177209 2.927033 8.009674 7.518646 8.724096 8.570313 9.468567 9.151218 10.049192 1.105603 5.995637 5.136748 6.320140 5.088248 6.631020 7.091299 5.600577 6.377409 2.534242 3.059347 3.095937 7.903783 8.799927 7.544619 8.012793 8.116777 9.555665 8.291199 9.468845 10.377287 8.937389 9.866910 8.432859 10.815122 10.674688 1.797698 1.789625 0.000000 0.7303287 0.2663334 0.2176511 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= 221 222 222 222 222 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 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= 12561 NPrTT= 61866 LenC2= 11534 LenP2D= 37035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.53D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.370190474395 -737.500607915292 -0.130417440897 -737.813181671776 -0.312573756484 -737.815117623866 -0.001935952090 -737.818338688952 -0.003221065086 -737.818533715974 -0.000195027022 -737.818542535299 -0.000008819325 -737.818470998165 0.000071537134 -737.818471241078 -0.000000242912 -737.818471522001 -0.000000280924 -737.818471865712 -0.000000343711 -737.818471878003 -0.000000012291 -737.818471878451 -0.000000000448 -737.818471878461 -0.000000000009 -737.818471878447 0.000000000013 -737.818471878 15 7.350310550654e+02 -4.452914411723e+03 1.612534837541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 402653184 MDV= 73478879 LenX= 73478879 LenY= 73427362 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.67742129e-01 -4.26669057e-02 1.54060462e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005638859 -0.018842272 0.012745624 0.006892117 0.021440923 -0.015233075 0.054466590 -0.001518333 0.006675963 -0.003196281 0.004432544 -0.003768920 -0.002609871 -0.003620686 0.004099194 -0.001180702 0.005625850 0.001173518 -0.002452461 -0.004491664 -0.002036992 -0.032022309 -0.001507199 0.007969313 -0.018614800 -0.000853991 -0.014501713 -0.000429633 -0.002171748 0.000976568 -0.000753913 0.002299615 -0.001567968 0.001478520 0.005612346 -0.003963844 0.000815783 -0.006755835 0.003020976 0.004393258 -0.000368237 0.004432657 0.005671276 -0.000831008 -0.003126667 -0.000283552 0.000587359 0.000239169 0.000231578 -0.004093622 0.006659623 0.005686892 -0.006504355 0.002862929 -0.007358523 0.000998839 0.001851634 0.005892819 0.006056302 -0.002507632 -0.006795631 -0.001753396 -0.003070069 -0.003245530 0.002828417 -0.004269599 0.002720866 -0.005989003 -0.005642473 -0.005016562 -0.001226107 0.004158815 0.004116913 0.006176352 0.005822846 -0.005413049 0.010622531 0.000384953 -0.007289777 -0.010631078 -0.000668693 -0.001592165 0.005378087 -0.003462357 -0.002948437 0.005020125 0.005961918 0.003798921 0.005624274 -0.004568366 -0.003858275 -0.005429398 -0.005307357 0.002346228 -0.005235980 0.005429542 -0.004086270 -0.007616512 0.004524142 0.005339917 0.002488890 0.005532831 -0.002628886 0.008004261 -0.004946238 0.003977990 -0.004175179 -0.004865022 0.003871122 0.005638023 -0.003921086 -0.007314606 -0.002540009 -0.005937856 0.004320443 -0.004651723 0.003717049 -0.007180675 0.002964446 0.005519467 0.005185791 -0.002649183 -0.005896240 0.005738665 0.002853538 0.005408159 0.001502859 -0.004753329 -0.004275784 -0.001668991 0.000834404 0.006037279 -0.006146509 0.002722719 -0.001666217 0.054466590 0.007883485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.834172344552 -737.834196992452 -0.000024647899 -737.834196608380 0.000000384071 -737.834197208883 -0.000000600503 -737.834197219912 -0.000000011029 -737.834197221110 -0.000000001199 -737.834197221187 -0.000000000077 -737.834197221170 0.000000000018 -737.834197221 8 7.338785256049e+02 -4.411197017595e+03 1.592471653986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 402653184 MDV= 73478879 LenX= 73478879 LenY= 73427362 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= 25651 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 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13244 0.85926 0.94374 0.95311 0.94837 1.26068 1.18690 0.19289 0.42355 0.40015 1.13243 0.85927 0.94538 0.93950 0.95703 1.26757 1.17194 0.20036 0.42048 0.39009 1.17472 0.81367 0.76205 0.50151 0.80477 0.88428 0.71309 -0.05557 0.06348 0.00828 1.17428 0.81410 0.72504 0.64038 0.90076 0.87992 0.89026 0.10794 0.14359 0.16952 1.17427 0.81409 0.72464 0.64432 0.90795 0.87360 0.88947 0.12357 0.12891 0.16706 1.17429 0.81424 0.72280 0.63033 0.87611 0.89981 0.88128 0.09643 0.14223 0.14027 1.17429 0.81424 0.72271 0.63034 0.88487 0.89265 0.87939 0.10939 0.13033 0.14112 1.17448 0.81406 0.75003 0.52172 0.74266 0.91285 0.88111 0.02940 0.11527 0.06992 1.17442 0.81412 0.74935 0.60197 0.73813 0.94885 0.90091 0.08910 0.21394 0.10663 1.17432 0.81423 0.72287 0.64228 0.86696 0.87983 0.89947 0.07450 0.16221 0.15273 1.17432 0.81423 0.72289 0.64222 0.86056 0.88023 0.90560 0.06625 0.16314 0.16033 1.17431 0.81425 0.72349 0.62703 0.87964 0.89301 0.87886 0.12014 0.11958 0.15579 1.17431 0.81425 0.72349 0.62677 0.87510 0.89844 0.87807 0.11118 0.13113 0.15249 1.17431 0.81425 0.72341 0.62695 0.89432 0.87521 0.88144 0.12106 0.11580 0.15733 1.17431 0.81425 0.72342 0.62676 0.89184 0.88063 0.87847 0.11383 0.12769 0.15318 1.17432 0.81423 0.72327 0.63841 0.88004 0.85763 0.90715 0.16074 0.07015 0.16487 1.17422 0.81432 0.72675 0.68984 0.89313 0.89869 0.92798 0.17316 0.17830 0.22913 0.51409 0.28494 0.51316 0.26819 0.51416 0.28483 0.51342 0.26894 0.51375 0.26076 0.51712 0.29435 0.51383 0.26242 0.51704 0.29365 0.51711 0.27463 0.51385 0.29395 0.51477 0.26045 0.51429 0.29363 0.51388 0.29332 0.51432 0.29344 0.51390 0.29346 0.51747 0.29098 0.51495 0.28398 0.51750 0.29103 0.51492 0.28427 0.51499 0.28488 0.51705 0.29491 0.51491 0.28516 0.51705 0.29469 0.51399 0.29590 0.51398 0.29573 0.50823 0.26936 0.50841 0.25342 0.50816 0.28400 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.301082 -0.284054 0.329723 -0.445786 -0.447899 -0.377796 -0.379328 -0.011509 -0.337424 -0.389408 -0.389776 -0.386101 -0.385214 -0.384078 -0.384368 -0.390804 -0.705518 0.200969 0.218641 0.201018 0.217643 0.225493 0.188534 0.223747 0.189313 0.208257 0.192205 0.224782 0.192080 0.192802 0.192237 0.192635 0.191545 0.201066 0.191472 0.200810 0.200126 0.188041 0.199933 0.188258 0.190110 0.190288 0.222410 0.238167 0.207842 0.00000 -4.17403175e-01 -3.18138877e-02 5.62190366e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0609 -0.0809 0.1429 1.0736 -94.2280 -106.3036 -110.4574 -0.3906 0.2424 2.8355 9.4350 -2.6406 -6.7944 -0.3906 0.2424 2.8355 -90.0044 4.2692 1.5443 -6.6774 5.8982 -3.3643 -3.0638 -0.4157 -0.2763 -5.1431 -4630.7468 -1710.3864 -514.9544 -69.5174 22.3188 -44.7514 -1.6033 1.7608 2.0152 -1090.9600 -900.7397 -364.6031 6.1430 4.4797 -11.0736 0 -737.8341972 7.234E-9 5.396E-5 7.0146601,-1.9632054,-5.0514547,-0.2904004,0.1802424,2.1081105 C01 [X(C15H28O2)] -0.4174032 -0.0318139 0.056219 @ -0.000246095 -0.000039819 0.000008939 0.000088824 -0.000055053 0.000149984 0.000106860 0.000127313 -0.000244463 -0.000004509 0.000100017 0.000060727 -0.000031755 -0.000109175 0.000024068 -0.000069147 0.000015193 -0.000012469 -0.000043722 0.000001661 -0.000025683 0.000143525 -0.000083032 0.000206514 -0.000162428 -0.000010645 -0.000162049 -0.000010020 0.000019811 -0.000024067 0.000032143 -0.000025743 -0.000034439 -0.000001938 0.000010249 0.000042590 -0.000013146 -0.000034706 -0.000027226 0.000061008 -0.000024623 -0.000005378 0.000052382 -0.000017844 0.000073673 -0.000001376 0.000034014 -0.000048548 0.000071047 -0.000035910 0.000032046 0.000024116 -0.000006217 -0.000019328 0.000021836 -0.000027879 -0.000015147 0.000002476 0.000009476 0.000015041 0.000018164 0.000027519 0.000011445 0.000008617 -0.000020407 0.000008653 -0.000012789 0.000011948 0.000035695 0.000011339 0.000023347 0.000001270 0.000014369 0.000017015 -0.000005796 -0.000009647 0.000017732 -0.000021809 0.000011401 0.000000039 0.000036585 0.000036831 0.000016705 0.000013038 0.000008564 -0.000011885 -0.000016183 0.000008435 0.000007622 -0.000001207 0.000003497 0.000001841 0.000006487 -0.000005913 -0.000001493 -0.000006216 0.000004670 -0.000018190 -0.000006258 -0.000021958 -0.000007387 -0.000014023 0.000010654 0.000003563 0.000014170 -0.000010027 0.000018839 0.000000248 -0.000012874 -0.000008902 -0.000012007 0.000005813 0.000006616 0.000022044 -0.000018715 0.000030696 -0.000014916 -0.000019049 -0.000000810 -0.000026589 -0.000001706 -0.000001437 0.000001506 0.000000912 -0.000003407 -0.000010167 0.000000074 0.000026050 0.000009449 -0.000024173 0.000018993 -0.000010763 -0.000026569 -0.000001692 -0.000009442 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,6,7,4,5,9,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/rA:45OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s1;s2s8;s6;s7;s10;s11;s12;s13;s14s15;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000102532 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,6,7,4,5,9,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/rA:45OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s1;s2s8;s6;s7;s10;s11;s12;s13;s14s15;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22944.inp" -scrdir="/scratch/" chk=000102532-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102532 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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| 0.000300 0.000062 0.097006 0.023673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.012670e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1347.0126312272 226 520 226 67 67 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,6,7,4,5,9,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/rA:45OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s1;s2s8;s6;s7;s10;s11;s12;s13;s14s15;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.381187 0.000000 1.489848 1.498061 0.000000 2.484390 2.449711 1.540928 0.000000 2.447446 2.484916 1.540861 2.610350 0.000000 3.889189 2.962033 2.601410 1.549943 3.238175 0.000000 2.961992 3.891961 2.600570 3.244562 1.550371 4.039338 0.000000 1.488173 2.367993 2.405762 3.345529 3.551673 4.587939 4.361304 0.000000 2.350081 1.474118 2.387264 3.540487 3.316385 4.350786 4.559369 1.540791 0.000000 5.069205 4.486142 3.952455 2.592214 4.479098 1.552457 4.898271 5.864711 5.823745 0.000000 4.486823 5.069923 3.950716 4.478358 2.592673 4.888217 1.552127 5.834304 5.835836 5.561096 0.000000 5.484112 5.352167 4.465645 3.248613 4.585913 2.604946 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3.886152 6.716095 5.223744 2.428824 2.566222 7.167575 6.445980 7.714366 6.936552 7.076622 1.776334 0.000000 4.800070 5.120201 3.991199 2.866491 4.084152 2.787623 3.768009 6.011663 6.305143 2.178815 4.262587 1.107547 3.668010 2.189289 2.799779 2.712078 7.202348 2.126782 3.545730 3.913292 5.189002 3.841929 3.006366 4.619992 2.868458 5.999278 6.862573 7.028034 2.571276 3.089101 5.230486 4.696787 0.000000 6.367063 6.348433 5.456716 4.135599 5.650942 3.539147 5.482439 7.431677 7.630413 2.188114 5.801643 1.108756 4.886954 2.180665 3.843148 2.998093 8.717745 3.636538 4.599235 5.277934 6.746654 4.363082 3.837432 6.376418 4.626793 7.255528 8.283382 8.202735 2.427651 2.580582 6.730164 6.228315 1.766734 0.000000 5.117462 4.799640 3.990532 4.076538 2.869044 3.749900 2.792472 6.320570 5.986042 4.251808 2.180801 3.664889 1.107410 2.797569 2.189291 2.714521 7.366399 3.910695 5.181138 2.127425 3.549984 4.595998 2.843577 3.845825 3.014592 6.842745 6.010178 6.829720 5.220073 4.686168 2.574309 3.089176 3.526824 4.634860 0.000000 6.345488 6.365878 5.454030 5.643543 4.135894 5.464955 3.539275 7.642048 7.403207 5.792029 2.186939 4.883990 1.108821 3.837114 2.180561 2.996366 8.484506 5.275375 6.740024 3.635386 4.602716 6.353011 4.601914 4.361693 3.839835 8.264174 7.264146 8.323404 6.721872 6.218696 2.426297 2.577144 4.635974 5.665045 1.766582 0.000000 7.144799 6.544707 5.901250 4.962157 5.637381 3.868490 5.679627 8.203955 7.979489 2.987694 5.505760 2.179029 4.162289 1.108870 3.546446 2.183183 9.545959 4.755649 5.731124 4.863408 6.594902 4.575814 3.519698 6.752667 5.203100 8.250419 8.435089 8.542227 3.875171 2.758711 6.183875 6.110900 3.075710 2.407027 3.666096 4.585265 0.000000 5.729754 5.047493 4.414302 3.799172 3.967165 2.816967 4.181844 6.795319 6.462367 2.694251 4.067506 2.187297 2.871969 1.107373 2.826645 2.179709 8.097312 3.731365 4.751658 3.121811 4.869672 3.618847 2.107569 5.282784 3.927615 7.003778 6.806366 7.100418 3.769666 2.821394 4.635424 4.864715 2.692696 3.074902 2.105168 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8.175761 9.181675 1.103388 5.123111 4.638999 5.992013 4.847397 6.572166 6.805153 4.574659 5.314602 2.528766 3.754344 4.108530 7.334497 8.430329 6.891944 6.985327 7.182018 8.707869 7.709685 8.743088 9.767210 8.414509 8.778550 7.349159 10.027945 9.686992 1.788355 0.000000 3.418262 4.267919 4.526553 5.510406 5.432913 6.741243 6.112152 2.177209 2.927033 8.009673 7.518645 8.724095 8.570313 9.468567 9.151217 10.049192 1.105603 5.995636 5.136748 6.320139 5.088247 6.631020 7.091299 5.600576 6.377409 2.534241 3.059347 3.095937 7.903783 8.799927 7.544619 8.012793 8.116777 9.555664 8.291199 9.468845 10.377287 8.937389 9.866909 8.432859 10.815122 10.674688 1.797698 1.789624 0.000000 C15H28O2 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 0 212.15929999999992 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,6,7,4,5,9,8,3,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)/rA:45OOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s1;s2s8;s6;s7;s10;s11;s12;s13;s14s15;s8;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7303288 0.2663334 0.2176511 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= 12561 NPrTT= 61866 LenC2= 11534 LenP2D= 37035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.53D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.417947402416 -737.535158378764 -0.117210976348 -737.825725035403 -0.290566656638 -737.828198254623 -0.002473219221 -737.833714654398 -0.005516399774 -737.833967846660 -0.000253192262 -737.833977974590 -0.000010127930 -737.833980329079 -0.000002354489 -737.834186431892 -0.000206102813 -737.834186911000 -0.000000479108 -737.834186877605 0.000000033395 -737.834186935949 -0.000000058344 -737.834186937693 -0.000000001744 -737.834186937902 -0.000000000208 -737.834186937914 -0.000000000012 -737.834186937924 -0.000000000010 -737.834186938 16 7.338785752725e+02 -4.411197086434e+03 1.592471692997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 402653184 MDV= 73478495 LenX= 73478495 LenY= 73426978 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= 25651 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861129. 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= 25651 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= 1.07D-14 1.00D-09 XBig12= 1.49D+02 1.97D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.12D+01 3.81D-01. 135 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.19D-02 1.54D-02. 135 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 7.42D-06 2.41D-04. 54 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.38D-10 1.17D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.15D-14 6.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 597 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.459 -0.534 161.099 -0.220 0.025 134.646 270.008 0.987 249.407 -0.471 -4.455 243.976 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3784.600S 2017-07-26T21:53:31.000+02:00 -18.75903 -18.75778 -9.98953 -9.95354 -9.94326 -9.89214 -9.88395 -9.88390 -9.88329 -9.88309 -9.88295 -9.88131 -9.88097 -9.88085 -9.88073 -9.88059 -9.88047 -0.96985 -0.88411 -0.74103 -0.72218 -0.71285 -0.69084 -0.65908 -0.65355 -0.61479 -0.59742 -0.58110 -0.55276 -0.53610 -0.52138 -0.49914 -0.49503 -0.47127 -0.45156 -0.42978 -0.41847 -0.41551 -0.40225 -0.40068 -0.38193 -0.37282 -0.37184 -0.36761 -0.36025 -0.35319 -0.34917 -0.33961 -0.32866 -0.32549 -0.32463 -0.31956 -0.31017 -0.30333 -0.29206 -0.28985 -0.28655 -0.27616 -0.27355 -0.26852 -0.26500 -0.26291 -0.25733 -0.25503 -0.25217 -0.20935 -0.19702 0.05044 0.06181 0.07186 0.07918 0.08775 0.09130 0.10284 0.10633 0.10975 0.11270 0.11981 0.12099 0.13662 0.13915 0.14060 0.14598 0.14637 0.15267 0.15680 0.16116 0.16294 0.16632 0.16667 0.17796 0.18062 0.18142 0.18242 0.18983 0.19820 0.19873 0.20119 0.20606 0.20941 0.21765 0.21970 0.22902 0.23097 0.23258 0.23765 0.24200 0.25211 0.25429 0.25575 0.26196 0.27019 0.27365 0.28164 0.28559 0.28893 0.31006 0.31208 0.31529 0.31592 0.32306 0.33504 0.33961 0.35914 0.36030 0.36528 0.37200 0.37224 0.37621 0.38507 0.40365 0.41034 0.41723 0.42088 0.42849 0.44036 0.44226 0.44791 0.45794 0.45837 0.46664 0.47987 0.48768 0.49997 0.50187 0.52034 0.53791 0.54510 0.56523 0.57290 0.59980 0.61302 0.63389 0.64391 0.66690 0.67727 0.69536 0.75195 0.80214 0.82513 0.83658 0.86957 0.88635 0.89126 0.90967 0.92078 0.92490 0.92982 0.94576 0.94974 0.96489 0.98453 1.00708 1.01230 1.02602 1.03100 1.03830 1.05674 1.06181 1.07357 1.08536 1.10339 1.11466 1.11778 1.12897 1.13708 1.14090 1.14633 1.15650 1.16209 1.17090 1.19466 1.21262 1.22905 1.24108 1.26004 1.26924 1.30902 1.34274 1.35725 1.36356 1.40746 1.41393 1.48480 1.48794 1.49181 1.54307 1.77544 1.84831 22.43756 22.49021 22.53262 22.54316 22.58990 22.59634 22.62251 22.62964 22.66317 22.67535 22.68434 22.68896 22.69498 22.69844 22.72163 41.57891 41.60421 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.301112 -0.284075 0.329820 -0.445810 -0.447881 -0.377873 -0.379288 -0.011491 -0.337416 -0.389312 -0.389651 -0.386217 -0.385345 -0.383913 -0.384288 -0.390944 -0.705511 0.200972 0.218638 0.200994 0.217624 0.225497 0.188545 0.223720 0.189298 0.208253 0.192203 0.224778 0.192063 0.192791 0.192208 0.192605 0.191563 0.201085 0.191485 0.200829 0.200104 0.188014 0.199925 0.188255 0.190135 0.190312 0.222406 0.238167 0.207838 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 O O C C C C C C C C C C C C C C C -0.301112 -0.284075 0.329820 -0.026200 -0.029263 0.036169 0.033730 0.196762 0.079564 -0.004458 -0.004837 0.006431 0.006969 0.004205 0.003892 -0.010498 -0.037100 0.00000 -4.18291901e-01 2.13226848e-02 -5.46679548e-02 1.98459248e+02 -5.33804201e-01 1.61098605e+02 -2.20362494e-01 2.45092720e-02 1.34645626e+02 -17.0551 -5.9092 -0.0004 -0.0004 -0.0002 10.8800 17.0667 36.6554 62.1996 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 16.7202 36.3634 62.0169 70.9016 110.3870 153.2303 171.2934 187.7016 202.2295 209.3901 220.3121 232.7617 255.9823 258.1970 272.9554 290.5606 317.5400 334.4679 339.9819 365.1361 384.3488 427.1702 451.9652 478.4009 499.8624 510.6160 573.2800 666.4759 688.4154 722.4602 733.7765 738.7518 765.6133 792.4322 797.1926 818.7549 840.1878 846.2266 874.6093 888.4324 903.0342 934.6934 946.3845 954.5105 957.6493 975.8929 980.2250 1011.0324 1026.6989 1038.7992 1060.4819 1070.4641 1074.4952 1082.9052 1093.7560 1109.4591 1115.5773 1122.0073 1138.6460 1146.7174 1158.6780 1172.4805 1185.0719 1191.5672 1212.5385 1224.5831 1248.3734 1257.2750 1266.8757 1276.4217 1288.0122 1290.1292 1294.3332 1298.8544 1302.8964 1308.6965 1316.0133 1323.8297 1334.7367 1339.1154 1345.3486 1347.8628 1355.2589 1356.8922 1358.7653 1362.8859 1391.3894 1450.8142 1457.4507 1459.3776 1460.9254 1463.8333 1466.1410 1467.6711 1468.2458 1469.5008 1476.8360 1478.5629 1478.9526 1487.0905 1494.3882 2956.7540 2958.0263 2960.8008 2961.2305 2970.2189 2971.2759 2974.9751 2976.3119 2980.9631 2990.1978 2992.7664 2994.8612 2997.9454 3000.7970 3005.3275 3007.8144 3015.8914 3021.5309 3026.6327 3035.2975 3036.9145 3040.9509 3042.0124 3060.1528 3067.0069 3082.0039 3088.2361 3099.3393 3.5289 3.3002 2.8804 3.5987 2.6377 2.8860 3.2437 2.2395 2.1132 1.4268 2.5187 1.9019 2.5303 1.9398 2.6622 1.7765 2.0457 2.2358 3.7682 2.2910 2.3513 2.9181 2.4298 3.1333 2.3702 2.6317 3.6349 4.8278 1.2703 1.2692 2.3235 1.8700 1.5222 2.1611 2.0966 1.7260 2.2731 2.9046 2.5375 2.0778 2.3018 1.8787 1.8195 1.6912 1.7704 2.7125 2.2224 2.2972 1.8910 1.9331 1.9508 1.8758 2.3069 2.2843 1.9397 2.2180 2.4359 1.6508 1.7150 1.8868 1.6141 1.4984 1.3374 1.3623 1.3942 1.6010 1.4886 1.2645 1.3972 1.3342 1.2451 1.1556 1.2690 1.2729 1.1832 1.2302 1.2901 1.1957 1.3889 1.3877 1.4165 1.4749 1.4653 1.4401 1.4522 1.5464 1.2639 1.0766 1.0823 1.0598 1.0852 1.0800 1.0821 1.0848 1.0835 1.0840 1.0954 1.0498 1.0909 1.0748 1.0919 1.0780 1.0602 1.0599 1.0603 1.0728 1.0620 1.0616 1.0626 1.0616 1.0362 1.0635 1.0650 1.0622 1.0621 1.0974 1.0973 1.0971 1.0957 1.0950 1.1033 1.0991 1.1009 1.0972 1.1019 1.1011 1.0989 1.0989 1.1003 0.0006 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