Gaussian 09 GINC-KIMIK2072 CBGUSER 000264881 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 364.30969999999974 0 1 AuxInfo=1/0/N:2,3,29,30,27,28,23,24,25,26,4,5,21,22,17,18,19,20,9,10,15,16,11,12,6,7,13,14,8,1/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.1/rA:54O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s6;s7;s9;s10;s11;s12;s13;s14;s11;s12;s13;s14;s15;s16;s17s21;s18s22;s15;s16;s19;s20;s25s27;s26s28;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13518.inp" -scrdir="/scratch/" chk=000264881.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000264881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 30 8 3 4 31 32 5 33 34 6 35 36 7 37 38 8 9 8 10 11 39 12 40 13 17 14 18 15 19 16 20 21 25 22 26 23 41 24 42 27 43 28 44 23 45 24 46 47 48 29 49 30 50 29 51 30 52 53 54 1.2147 1.5323 1.5364 1.1083 1.109 1.5364 1.1083 1.109 1.5012 1.109 1.1116 1.5012 1.109 1.1116 1.5017 1.3406 1.5017 1.3406 1.4756 1.0979 1.4756 1.0979 1.4388 1.3776 1.4388 1.3776 1.4195 1.4315 1.4195 1.4315 1.4313 1.4321 1.4313 1.4321 1.4234 1.0895 1.4234 1.0895 1.3723 1.0901 1.3723 1.0901 1.3718 1.0887 1.3718 1.0887 1.0894 1.0894 1.3719 1.089 1.3719 1.089 1.4255 1.0887 1.4255 1.0887 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 3 3 3 4 4 31 2 2 2 5 5 33 2 2 2 6 6 35 3 3 3 7 7 37 4 4 8 5 5 8 1 1 6 6 6 11 7 7 12 9 9 13 10 10 14 11 11 15 12 12 16 13 13 21 14 14 22 11 11 23 12 12 24 13 13 27 14 14 28 15 15 23 16 16 24 17 17 21 18 18 22 15 15 29 16 16 30 19 19 29 20 20 30 25 25 27 26 26 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 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 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 4 31 32 31 32 32 5 33 34 33 34 34 6 35 36 35 36 36 7 37 38 37 38 38 8 9 9 8 10 10 6 7 7 11 39 39 12 40 40 13 17 17 14 18 18 15 19 19 16 20 20 21 25 25 22 26 26 23 41 41 24 42 42 27 43 43 28 44 44 23 45 45 24 46 46 21 47 47 22 48 48 29 49 49 30 50 50 29 51 51 30 52 52 27 53 53 28 54 54 113.2563 109.1208 110.1852 108.9775 109.4952 105.5066 113.2562 109.1208 110.1852 108.9774 109.4952 105.5066 111.8372 110.0979 109.2064 110.302 109.7392 105.4553 111.8372 110.0977 109.2065 110.302 109.7393 105.4553 116.4872 124.5516 118.961 116.4869 124.5518 118.9611 121.4512 121.4513 117.0974 124.5826 121.1632 114.2515 124.5826 121.1632 114.2514 119.7801 119.9024 120.3084 119.7801 119.9023 120.3083 118.7679 122.2968 118.9353 118.7679 122.2968 118.9353 119.5818 119.2431 121.1751 119.5819 119.2431 121.175 120.4829 120.6502 118.8666 120.4829 120.6501 118.8666 120.6338 118.6896 120.6764 120.6338 118.6896 120.6763 120.3564 118.6876 120.9559 120.3563 118.6876 120.9559 120.502 118.5613 120.9367 120.502 118.5613 120.9367 120.5091 118.5802 120.9107 120.5091 118.5802 120.9107 120.3781 120.9022 118.7196 120.378 120.9022 118.7196 120.3004 120.9503 118.7492 120.3004 120.9503 118.7492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 4 4 4 31 31 31 32 32 32 3 3 3 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 2 2 35 35 36 36 3 3 37 37 38 38 4 4 9 9 4 4 8 8 5 5 10 10 5 5 8 8 6 6 39 39 7 7 40 40 9 9 17 17 9 9 13 13 10 10 18 18 10 10 14 14 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 13 13 25 25 13 13 21 21 14 14 26 26 14 14 22 22 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 15 15 49 49 16 16 50 50 19 19 51 51 20 20 52 52 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 23 23 23 23 24 24 24 24 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 5 33 34 5 33 34 5 33 34 6 35 36 6 35 36 6 35 36 7 37 38 7 37 38 7 37 38 8 9 8 9 8 9 8 10 8 10 8 10 1 7 1 7 11 39 11 39 1 6 1 6 12 40 12 40 13 17 13 17 14 18 14 18 15 19 15 19 23 41 23 41 16 20 16 20 24 42 24 42 21 25 21 25 27 43 27 43 22 26 22 26 28 44 28 44 23 45 23 45 29 49 29 49 24 46 24 46 30 50 30 50 21 47 21 47 22 48 22 48 29 51 29 51 30 52 30 52 17 47 17 47 18 48 18 48 27 53 27 53 28 54 28 54 25 53 25 53 26 54 26 54 -61.181 177.2439 61.8441 177.2438 55.6687 -59.7311 61.8441 -59.731 -175.1308 75.6555 -47.3455 -162.6837 -162.6889 74.31 -41.0281 -47.7498 -170.7509 73.9109 75.6543 -47.3466 -162.6847 -162.6902 74.3089 -41.0292 -47.751 -170.752 73.91 -86.3108 93.8576 36.5743 -143.2573 152.3357 -27.4959 -86.3119 93.858 36.573 -143.2571 152.3345 -27.4957 -141.4719 38.5286 38.3696 -141.6299 -0.5635 178.7972 179.6088 -1.0305 -141.4671 38.5324 38.373 -141.6275 -0.5636 178.7955 179.6102 -1.0308 -94.4027 86.6983 86.1974 -92.7017 -94.4048 86.6964 86.1968 -92.702 -179.1612 0.8223 -0.2667 179.7168 178.977 -0.8245 0.0839 -179.7176 -179.1611 0.8221 -0.2668 179.7164 178.977 -0.8246 0.0841 -179.7175 0.2434 -179.8019 -179.7406 0.214 179.8395 -0.3449 -0.1771 179.6385 0.2434 -179.8021 -179.7404 0.2142 179.8395 -0.3449 -0.1773 179.6383 -0.0392 179.8444 -179.9929 -0.1093 -0.0988 179.9773 179.8551 -0.0688 -0.0391 179.8443 -179.9927 -0.1094 -0.0988 179.9774 179.855 -0.0688 0.1271 -179.8323 179.9321 -0.0273 0.127 -179.8324 179.9321 -0.0273 0.0208 179.8827 -179.7911 0.0708 0.021 179.8827 -179.791 0.0707 -0.1487 179.8098 179.9704 -0.0711 -0.1488 179.8097 179.9705 -0.071 -0.059 -179.949 179.8631 -0.0269 -0.059 -179.949 179.863 -0.027 0.0993 179.9917 -179.7656 0.1269 0.0992 179.9916 -179.7655 0.1269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 134088 LenC2= 21014 LenP2D= 64321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.01D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00532 0.00547 0.00583 0.00918 0.01250 0.01424 0.01518 0.01674 0.01688 0.01707 0.01709 0.01720 0.01726 0.01764 0.01794 0.01893 0.01894 0.01937 0.01943 0.01971 0.01975 0.01992 0.02004 0.02025 0.02062 0.02068 0.02094 0.02099 0.02112 0.02119 0.02143 0.02147 0.02178 0.02183 0.02206 0.02268 0.02277 0.02298 0.02338 0.02861 0.03027 0.03343 0.03646 0.03952 0.04427 0.04545 0.04875 0.04990 0.05828 0.05862 0.07335 0.08567 0.08616 0.09550 0.09717 0.09849 0.12096 0.12581 0.13705 0.13928 0.15913 0.15993 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16019 0.16031 0.16266 0.16578 0.21955 0.22000 0.22038 0.22081 0.22128 0.22556 0.22647 0.22994 0.23173 0.23387 0.23498 0.23573 0.24056 0.24492 0.24730 0.24917 0.24937 0.25165 0.25227 0.27522 0.28242 0.28580 0.29055 0.30190 0.31667 0.31917 0.32271 0.32300 0.32678 0.32702 0.32705 0.32777 0.32777 0.32930 0.33195 0.33627 0.33975 0.34012 0.34799 0.34839 0.34880 0.34882 0.34898 0.34901 0.34934 0.34935 0.34936 0.34950 0.34964 0.34967 0.34969 0.35267 0.35599 0.36843 0.37031 0.37771 0.38384 0.38725 0.38813 0.38943 0.39737 0.39816 0.40109 0.40868 0.41179 0.41198 0.42095 0.42740 0.48211 0.48375 0.48611 0.48775 0.49676 0.49746 0.49967 0.51112 0.57728 0.58187 0.87695 RFO step: Lambda=-3.64038079D-07. 1 2 0.00149585 0.00000073 0.00000036 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 2.41165 2.91012 2.93763 2.09424 2.09446 2.93768 2.09424 2.09445 2.87941 2.09674 2.08369 2.87953 2.09674 2.08361 2.85269 2.59818 2.85268 2.59828 2.79787 2.08024 2.79793 2.08022 2.74176 2.66068 2.74176 2.66074 2.74066 2.71135 2.74067 2.71135 2.70958 2.71087 2.70956 2.71087 2.69611 2.06959 2.69610 2.06956 2.64112 2.06930 2.64112 2.06929 2.63783 2.07210 2.63782 2.07209 2.06990 2.06990 2.63812 2.07249 2.63811 2.07249 2.70270 2.07042 2.70270 2.07042 2.07014 2.07014 1.99905 1.89746 1.91731 1.88219 1.90228 1.86026 1.99911 1.89742 1.91732 1.88221 1.90225 1.86024 2.01252 1.89300 1.87742 1.91264 1.89841 1.86408 2.01257 1.89299 1.87725 1.91268 1.89853 1.86405 2.08559 2.17549 2.02169 2.08554 2.17580 2.02146 2.08845 2.08846 2.10627 2.24305 2.01568 2.02426 2.24346 2.01544 2.02410 2.09841 2.10819 2.07403 2.09828 2.10835 2.07396 2.08375 2.13385 2.06547 2.08378 2.13382 2.06546 2.08569 2.08234 2.11516 2.08569 2.08235 2.11515 2.12148 2.07943 2.08086 2.12151 2.07946 2.08078 2.11349 2.08025 2.08941 2.11349 2.08026 2.08940 2.10120 2.07698 2.10498 2.10119 2.07698 2.10499 2.10022 2.08268 2.10019 2.10022 2.08269 2.10019 2.11060 2.07111 2.10148 2.11060 2.07111 2.10148 2.10172 2.09425 2.08721 2.10172 2.09424 2.08721 2.09264 2.10048 2.09005 2.09264 2.10049 2.09006 -1.08666 3.09019 1.06077 3.09022 0.98389 -1.04553 1.06076 -1.04557 -3.07500 1.26730 -0.88444 -2.89463 -2.90117 1.23028 -0.77991 -0.88821 -3.03994 1.23306 1.26753 -0.88427 -2.89433 -2.90093 1.23045 -0.77961 -0.88800 -3.03980 1.23333 -1.33202 1.84147 0.80928 -2.30042 2.84127 -0.26843 -1.33170 1.84107 0.80965 -2.30077 2.84169 -0.26873 -2.55815 0.58372 0.55429 -2.58702 0.07188 -3.09219 -3.03887 0.08024 -2.55844 0.58288 0.55467 -2.58720 0.07268 -3.09068 -3.03877 0.08105 -2.30666 0.91255 0.85750 -2.20647 -2.30476 0.91511 0.85869 -2.20463 -3.06966 0.08918 -0.00418 -3.12852 3.06874 -0.01511 0.00369 -3.08015 -3.06945 0.08954 -0.00460 -3.12879 3.06845 -0.01498 0.00405 -3.07938 0.00106 -3.13847 3.12608 -0.01345 3.14154 0.00950 0.01702 -3.11502 0.00125 -3.13832 3.12613 -0.01345 3.14137 0.00940 0.01700 -3.11496 0.00270 3.13696 -3.14100 -0.00673 0.00237 -3.14126 -3.13712 0.00243 0.00280 3.13686 -3.14084 -0.00679 0.00239 -3.14125 -3.13716 0.00239 0.00004 -3.12763 3.08384 -0.04383 -0.00002 -3.12758 3.08337 -0.04419 -0.00931 3.13649 3.12268 -0.01470 -0.00929 3.13653 3.12263 -0.01474 -0.00329 3.12424 -3.13744 -0.00991 -0.00347 3.12395 -3.13740 -0.00998 0.00565 -3.13995 -3.13387 0.00372 0.00564 -3.13996 -3.13388 0.00371 -0.00228 -3.13989 3.13512 -0.00249 -0.00229 -3.13990 3.13510 -0.00251 0.00002 -0.00001 -0.00004 0.00002 -0.00002 -0.00006 0.00002 -0.00001 0.00006 0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00002 0.00009 0.00003 -0.00004 0.00009 -0.00002 0.00003 -0.00001 0.00003 0.00006 0.00002 -0.00001 -0.00001 0.00005 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00016 -0.00012 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00001 0.00017 -0.00006 -0.00010 -0.00009 0.00008 0.00001 -0.00003 0.00005 -0.00002 0.00005 -0.00008 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 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0.00004 0.00012 0.00006 -0.00007 -0.00003 -0.00008 -0.00005 -0.00005 -0.00007 0.00008 0.00007 0.00007 0.00004 -0.00006 -0.00010 0.00010 -0.00009 0.00017 -0.00002 -0.00001 0.00000 -0.00007 -0.00006 0.00001 0.00001 0.00002 0.00003 -0.00004 -0.00001 -0.00005 -0.00003 0.00002 0.00004 -0.00020 -0.00018 0.00007 0.00000 0.00023 0.00015 0.00006 0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00006 0.00003 -0.00017 -0.00019 0.00003 0.00000 -0.00002 0.00007 -0.00002 0.00006 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00009 0.00005 -0.00008 0.00006 -0.00004 -0.00009 0.00006 -0.00004 0.00007 0.00000 -0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00013 -0.00004 0.00012 -0.00004 0.00008 0.00002 0.00009 0.00001 -0.00003 0.00009 -0.00003 0.00009 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00007 0.00001 0.00000 -0.00008 -0.00002 0.00000 0.00008 0.00001 0.00000 -0.00008 -0.00002 -0.00016 -0.00003 0.00002 0.00000 0.00025 -0.00007 -0.00017 -0.00003 0.00005 0.00000 0.00023 -0.00007 -0.00039 0.00032 0.00008 -0.00038 0.00026 0.00012 0.00015 0.00014 -0.00029 0.00007 0.00010 -0.00018 -0.00001 0.00015 -0.00014 0.00007 -0.00008 0.00002 0.00010 -0.00012 0.00003 -0.00003 0.00004 -0.00002 -0.00004 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00004 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00078 0.00071 0.00069 0.00071 0.00065 0.00062 0.00069 0.00063 0.00060 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0.00011 -0.00002 -0.00013 -0.00026 0.00014 0.00003 -0.00013 -0.00024 0.00002 -0.00006 0.00004 -0.00004 0.00002 -0.00006 0.00003 -0.00005 0.00006 0.00014 0.00004 0.00012 0.00006 0.00014 0.00004 0.00012 -0.00005 0.00000 -0.00013 0.00006 -0.00003 -0.00017 0.00005 -0.00003 0.00009 0.00003 -0.00005 -0.00003 0.00002 0.00004 0.00008 0.00005 0.00008 -0.00004 0.00014 -0.00004 0.00008 -0.00003 0.00009 0.00006 0.00008 0.00000 -0.00005 0.00010 -0.00005 0.00010 0.00000 0.00003 0.00002 0.00003 0.00003 -0.00003 0.00004 0.00000 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00010 0.00002 -0.00003 0.00003 -0.00005 -0.00009 0.00002 0.00006 -0.00002 0.00002 -0.00002 -0.00007 0.00007 0.00001 -0.00007 -0.00008 0.00020 -0.00014 -0.00003 0.00002 0.00011 -0.00007 0.00008 -0.00012 -0.00015 0.00037 -0.00021 -0.00007 0.00001 0.00005 0.00002 0.00003 -0.00005 0.00037 -0.00005 -0.00032 -0.00011 0.00021 -0.00012 -0.00006 0.00007 -0.00003 0.00010 -0.00012 0.00005 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00005 -0.00003 0.00000 0.00005 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00005 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00010 -0.00008 -0.00003 0.00011 -0.00008 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00029 0.00021 0.00027 0.00017 0.00009 0.00014 0.00028 0.00019 0.00025 -0.00005 0.00000 0.00020 0.00007 0.00011 0.00032 -0.00005 0.00000 0.00020 -0.00013 -0.00003 0.00004 -0.00002 0.00008 0.00015 -0.00010 -0.00001 0.00006 -0.00003 -0.00046 -0.00003 -0.00046 -0.00013 -0.00056 -0.00035 -0.00007 -0.00040 -0.00012 -0.00053 -0.00025 0.00002 -0.00020 0.00043 0.00021 0.00045 0.00067 0.00003 0.00026 0.00015 0.00037 -0.00011 0.00011 -0.00029 -0.00085 -0.00002 -0.00058 0.00066 0.00099 0.00043 0.00077 -0.00135 -0.00175 -0.00079 -0.00119 0.00002 0.00016 -0.00031 -0.00016 0.00000 0.00022 0.00033 0.00055 -0.00025 -0.00027 0.00013 0.00011 0.00034 0.00012 -0.00005 -0.00027 0.00011 0.00011 -0.00003 -0.00003 -0.00006 0.00002 0.00009 0.00017 -0.00009 -0.00003 -0.00007 -0.00001 0.00013 0.00012 0.00010 0.00010 0.00007 0.00012 0.00007 0.00012 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00024 -0.00010 0.00018 -0.00005 -0.00004 0.00001 0.00002 -0.00015 0.00000 -0.00037 -0.00022 -0.00008 -0.00005 0.00014 0.00017 -0.00010 -0.00010 -0.00018 -0.00019 -0.00013 -0.00015 -0.00013 -0.00014 -0.00006 -0.00021 -0.00011 -0.00026 0.00012 0.00009 -0.00015 -0.00019 0.00000 -0.00005 0.00000 -0.00005 0.00002 -0.00003 0.00001 -0.00004 0.00005 0.00011 0.00006 0.00011 0.00007 0.00012 0.00008 0.00013 2.41160 2.91012 2.93751 2.09429 2.09443 2.93751 2.09429 2.09443 2.87950 2.09676 2.08364 2.87949 2.09676 2.08365 2.85277 2.59823 2.85276 2.59824 2.79802 2.08020 2.79801 2.08020 2.74185 2.66074 2.74184 2.66074 2.74061 2.71145 2.74062 2.71145 2.70958 2.71090 2.70958 2.71090 2.69614 2.06956 2.69614 2.06956 2.64108 2.06926 2.64108 2.06926 2.63779 2.07210 2.63779 2.07210 2.06991 2.06991 2.63808 2.07248 2.63808 2.07248 2.70273 2.07041 2.70273 2.07041 2.07015 2.07015 1.99915 1.89748 1.91728 1.88222 1.90223 1.86017 1.99913 1.89748 1.91730 1.88223 1.90223 1.86017 2.01259 1.89301 1.87735 1.91257 1.89861 1.86394 2.01254 1.89301 1.87736 1.91261 1.89861 1.86393 2.08545 2.17586 2.02148 2.08547 2.17581 2.02151 2.08848 2.08849 2.10622 2.24342 2.01563 2.02394 2.24336 2.01565 2.02398 2.09834 2.10826 2.07400 2.09838 2.10823 2.07401 2.08374 2.13386 2.06546 2.08373 2.13386 2.06546 2.08570 2.08235 2.11513 2.08571 2.08235 2.11513 2.12148 2.07947 2.08081 2.12148 2.07945 2.08082 2.11349 2.08021 2.08944 2.11349 2.08021 2.08945 2.10122 2.07695 2.10499 2.10122 2.07695 2.10499 2.10021 2.08269 2.10020 2.10021 2.08269 2.10020 2.11058 2.07114 2.10147 2.11058 2.07114 2.10147 2.10169 2.09435 2.08713 2.10169 2.09435 2.08713 2.09268 2.10050 2.09000 2.09268 2.10050 2.09000 -1.08637 3.09040 1.06103 3.09039 0.98398 -1.04539 1.06104 -1.04538 -3.07474 1.26725 -0.88444 -2.89443 -2.90110 1.23040 -0.77959 -0.88825 -3.03994 1.23326 1.26740 -0.88430 -2.89429 -2.90096 1.23052 -0.77947 -0.88810 -3.03981 1.23339 -1.33205 1.84101 0.80925 -2.30088 2.84114 -0.26899 -1.33205 1.84100 0.80925 -2.30089 2.84116 -0.26898 -2.55813 0.58352 0.55472 -2.58682 0.07233 -3.09152 -3.03884 0.08049 -2.55828 0.58325 0.55457 -2.58708 0.07239 -3.09153 -3.03879 0.08047 -2.30600 0.91354 0.85794 -2.20571 -2.30611 0.91336 0.85790 -2.20582 -3.06964 0.08934 -0.00448 -3.12868 3.06873 -0.01489 0.00402 -3.07960 -3.06970 0.08927 -0.00447 -3.12868 3.06879 -0.01486 0.00400 -3.07965 0.00117 -3.13836 3.12605 -0.01348 3.14148 0.00952 0.01711 -3.11485 0.00116 -3.13836 3.12606 -0.01346 3.14149 0.00952 0.01710 -3.11487 0.00277 3.13708 -3.14093 -0.00662 0.00235 -3.14128 -3.13714 0.00242 0.00277 3.13709 -3.14094 -0.00662 0.00233 -3.14129 -3.13715 0.00241 -0.00011 -3.12763 3.08347 -0.04405 -0.00010 -3.12763 3.08351 -0.04402 -0.00941 3.13639 3.12250 -0.01489 -0.00942 3.13638 3.12250 -0.01488 -0.00335 3.12403 -3.13755 -0.01017 -0.00335 3.12404 -3.13755 -0.01016 0.00565 -3.13999 -3.13387 0.00367 0.00566 -3.13999 -3.13387 0.00367 -0.00222 -3.13979 3.13518 -0.00238 -0.00222 -3.13978 3.13518 -0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000025 0.005481 0.001496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.368808e-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 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 30 8 3 4 31 32 5 33 34 6 35 36 7 37 38 8 9 8 10 11 39 12 40 13 17 14 18 15 19 16 20 21 25 22 26 23 41 24 42 27 43 28 44 23 45 24 46 47 48 29 49 30 50 29 51 30 52 53 54 1.2762 1.54 1.5545 1.1082 1.1083 1.5546 1.1082 1.1083 1.5237 1.1095 1.1026 1.5238 1.1095 1.1026 1.5096 1.3749 1.5096 1.3749 1.4806 1.1008 1.4806 1.1008 1.4509 1.408 1.4509 1.408 1.4503 1.4348 1.4503 1.4348 1.4338 1.4345 1.4338 1.4345 1.4267 1.0952 1.4267 1.0952 1.3976 1.095 1.3976 1.095 1.3959 1.0965 1.3959 1.0965 1.0953 1.0953 1.396 1.0967 1.396 1.0967 1.4302 1.0956 1.4302 1.0956 1.0955 1.0955 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 3 3 3 4 4 31 2 2 2 5 5 33 2 2 2 6 6 35 3 3 3 7 7 37 4 4 8 5 5 8 1 1 6 6 6 11 7 7 12 9 9 13 10 10 14 11 11 15 12 12 16 13 13 21 14 14 22 11 11 23 12 12 24 13 13 27 14 14 28 15 15 23 16 16 24 17 17 21 18 18 22 15 15 29 16 16 30 19 19 29 20 20 30 25 25 27 26 26 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 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 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 4 31 32 31 32 32 5 33 34 33 34 34 6 35 36 35 36 36 7 37 38 37 38 38 8 9 9 8 10 10 6 7 7 11 39 39 12 40 40 13 17 17 14 18 18 15 19 19 16 20 20 21 25 25 22 26 26 23 41 41 24 42 42 27 43 43 28 44 44 23 45 45 24 46 46 21 47 47 22 48 48 29 49 49 30 50 50 29 51 51 30 52 52 27 53 53 28 54 54 114.5369 108.7165 109.8539 107.8417 108.9927 106.5848 114.5405 108.7142 109.8541 107.8426 108.9909 106.5839 115.309 108.4608 107.5683 109.5865 108.7708 106.804 115.3117 108.4601 107.5584 109.5886 108.7778 106.8023 119.4957 124.6466 115.8345 119.4928 124.6641 115.821 119.6597 119.6597 120.6806 128.5173 115.4899 115.9815 128.5411 115.4761 115.9721 120.23 120.7906 118.8332 120.2226 120.7994 118.8292 119.3898 122.2603 118.3427 119.392 122.2588 118.3419 119.5011 119.3092 121.1897 119.5012 119.3097 121.1889 121.5517 119.1423 119.2245 121.5536 119.1441 119.2197 121.0938 119.1896 119.7143 121.094 119.19 119.7137 120.3898 119.0022 120.6067 120.3892 119.0024 120.607 120.3338 119.329 120.3323 120.334 119.3292 120.3319 120.9285 118.6656 120.4058 120.9284 118.6657 120.4058 120.4198 119.9914 119.5884 120.42 119.9914 119.5882 119.8994 120.3489 119.7513 119.8993 120.3489 119.7514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 4 4 4 31 31 31 32 32 32 3 3 3 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 2 2 35 35 36 36 3 3 37 37 38 38 4 4 9 9 4 4 8 8 5 5 10 10 5 5 8 8 6 6 39 39 7 7 40 40 9 9 17 17 9 9 13 13 10 10 18 18 10 10 14 14 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 13 13 25 25 13 13 21 21 14 14 26 26 14 14 22 22 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 15 15 49 49 16 16 50 50 19 19 51 51 20 20 52 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 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 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 26 26 26 26 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 23 23 23 23 24 24 24 24 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 5 33 34 5 33 34 5 33 34 6 35 36 6 35 36 6 35 36 7 37 38 7 37 38 7 37 38 8 9 8 9 8 9 8 10 8 10 8 10 1 7 1 7 11 39 11 39 1 6 1 6 12 40 12 40 13 17 13 17 14 18 14 18 15 19 15 19 23 41 23 41 16 20 16 20 24 42 24 42 21 25 21 25 27 43 27 43 22 26 22 26 28 44 28 44 23 45 23 45 29 49 29 49 24 46 24 46 30 50 30 50 21 47 21 47 22 48 22 48 29 51 29 51 30 52 30 52 17 47 17 47 18 48 18 48 27 53 27 53 28 54 28 54 25 53 25 53 26 54 26 -62.2613 177.0548 60.7774 177.0567 56.3727 -59.9047 60.7771 -59.9068 -176.1842 72.6107 -50.6745 -165.8498 -166.2249 70.4899 -44.6854 -50.8904 -174.1757 70.6491 72.6242 -50.6652 -165.833 -166.2113 70.4993 -44.6685 -50.8784 -174.1678 70.6644 -76.3189 105.5083 46.3684 -131.8044 162.793 -15.3799 -76.3006 105.4855 46.3894 -131.8246 162.8171 -15.3969 -146.5713 33.4446 31.7587 -148.2254 4.1184 -177.1696 -174.1147 4.5973 -146.5876 33.3965 31.7805 -148.2354 4.1642 -177.0831 -174.1088 4.6439 -132.162 52.2851 49.1314 -126.4215 -132.0528 52.4317 49.1996 -126.3158 -175.8786 5.1096 -0.2394 -179.2511 175.8257 -0.8659 0.2117 -176.4799 -175.8667 5.1303 -0.2636 -179.2665 175.8092 -0.8584 0.2323 -176.4353 0.0606 -179.8211 179.1111 -0.7706 179.997 0.5441 0.9753 -178.4776 0.0718 -179.8127 179.1138 -0.7706 179.9871 0.5387 0.9741 -178.4743 0.1545 179.7348 -179.9661 -0.3858 0.1356 -179.9809 -179.744 0.1395 0.1607 179.7286 -179.9571 -0.3893 0.1367 -179.9805 -179.7458 0.1371 0.0023 -179.2 176.6912 -2.5111 -0.001 -179.1972 176.6641 -2.5321 -0.5335 179.7076 178.9166 -0.8423 -0.532 179.7099 178.9136 -0.8445 -0.1885 179.0057 -179.7621 -0.5678 -0.1989 178.9892 -179.7598 -0.5717 0.3237 -179.9056 -179.5577 0.2129 0.323 -179.9066 -179.5579 0.2126 -0.1306 -179.9026 179.6293 -0.1428 -0.131 -179.9029 179.628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.30969999999974 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6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.0001 0.0044 -3.7455 3.7455 -156.3623 -159.1165 -184.7222 5.3865 0.0064 0.0301 10.3714 7.6172 -17.9886 5.3865 0.0064 0.0301 0.0147 -0.0315 -19.1258 -0.0777 0.1005 -90.5185 0.0909 0.0198 2.7448 35.1109 -16901.1035 -2043.8084 -2032.4954 318.7846 0.4470 -57.5746 -0.1929 -0.3290 0.1783 -3082.7671 -3200.2173 -627.1547 0.1313 0.2139 -109.3668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.30969999999974 AuxInfo=1/0/N:2,3,29,30,27,28,23,24,25,26,4,5,21,22,17,18,19,20,9,10,15,16,11,12,6,7,13,14,8,1/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.1/rA:54O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s6;s7;s9;s10;s11;s12;s13;s14;s11;s12;s13;s14;s15;s16;s17s21;s18s22;s15;s16;s19;s20;s25s27;s26s28;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4339420 0.0569743 0.0540968 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= 325 326 326 326 326 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 26106 NPrTT= 134088 LenC2= 19946 LenP2D= 60554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.19D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 318 320 322 324 324 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1192.61480614017 -1192.77582867604 -0.161022535868 -1192.96449177732 -0.188663101277 -1190.48692280237 2.477568974952 -1192.73691029639 -2.249987494023 -1193.04685839330 -0.309948096912 -1193.06193942424 -0.015081030944 -1193.06383700993 -0.001897585684 -1193.06407262566 -0.000235615731 -1193.06410255433 -0.000029928671 -1193.06445386817 -0.000351313838 -1193.06448503153 -0.000031163359 -1193.06447329568 0.000011735851 -1193.06448761389 -0.000014318213 -1193.06448808006 -0.000000466166 -1193.06448808463 -0.000000004577 -1193.06448808497 -0.000000000341 -1193.06448808504 -0.000000000070 -1193.06448808502 0.000000000027 -1193.06448809 19 1.188222679265e+03 -7.990189320906e+03 2.999825263752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 402653184 MDV= 402405131 LenX= 402405131 LenY= 402283586 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76076134e-05 1.75046224e-03 -1.47360011e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.000000908 -0.000093093 0.079157593 -0.001275502 -0.001570657 -0.013474613 0.001276747 0.001612087 -0.013469317 -0.006782275 -0.011861878 -0.004236775 0.006777376 0.011858347 -0.004215699 0.018437847 -0.003061845 0.000355767 -0.018430190 0.003060477 0.000363995 -0.000002883 0.000066722 -0.058447206 -0.018440890 0.005070410 0.012043003 0.018435639 -0.005097422 0.012029754 0.005800788 0.010764983 -0.003095726 -0.005798226 -0.010756584 -0.003120938 0.009404719 0.002532228 0.007087354 -0.009406880 -0.002551015 0.007081128 -0.014791706 -0.004755703 -0.007762269 0.014795373 0.004776816 -0.007748803 -0.006999739 -0.013752650 0.001555024 0.006996095 0.013745475 0.001587572 0.008945558 -0.008754331 0.010206041 -0.008947792 0.008727656 0.010224383 -0.007565540 0.009996819 -0.010349199 0.007566847 -0.009971155 -0.010371904 0.004341662 -0.013163309 0.009906132 -0.004341172 0.013140920 0.009939149 -0.005484491 -0.014805365 0.003672014 0.005483628 0.014796118 0.003708440 -0.006202871 0.011611478 -0.009499288 0.006202673 -0.011587431 -0.009527717 0.003441355 0.015653270 -0.005649252 -0.003437540 -0.015637710 -0.005687324 0.001178293 -0.000510136 -0.000088277 0.001299870 -0.000885233 0.000759498 -0.001178563 0.000510031 -0.000087697 -0.001299220 0.000881500 0.000761256 0.001144355 0.001659682 -0.000802459 0.001415453 0.003929523 0.000863723 -0.001143797 -0.001652466 -0.000805478 -0.001416223 -0.003930034 0.000855720 0.006435320 0.003056577 0.001439136 -0.006435119 -0.003059729 0.001432991 0.002986389 -0.001014406 0.002791902 -0.002986026 0.001007549 0.002793596 0.002912299 0.001268429 0.001811357 -0.002911516 -0.001272529 0.001806534 -0.004496189 -0.001624731 -0.002304673 0.004495869 0.001629519 -0.002301740 -0.002405755 -0.003720302 0.000183739 0.002405825 0.003719535 0.000192199 -0.004399195 -0.001460453 -0.002379135 0.004398846 0.001466004 -0.002376355 0.002413646 0.004146257 -0.000287759 -0.002413756 -0.004146209 -0.000297352 -0.002836009 0.002183644 -0.003108792 0.002835686 -0.002175680 -0.003113254 0.079157593 0.010423145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1193.08667557958 -1193.08670919482 -0.000033615247 -1193.08670721720 0.000001977624 -1193.08671396869 -0.000006751491 -1193.08667697772 0.000036990974 -1193.08669492620 -0.000017948484 -1193.08669131161 0.000003614588 -1193.08669517326 -0.000003861643 -1193.08669532563 -0.000000152374 -1193.08669532664 -0.000000001009 -1193.08669532697 -0.000000000327 -1193.08669532701 -0.000000000046 -1193.08669533 12 1.186782764484e+03 -7.770851595823e+03 2.891104103664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 402653184 MDV= 402405131 LenX= 402405131 LenY= 402283586 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V -18.742180 -9.976920 -9.923394 -9.923390 -9.921591 -9.921582 -9.920939 -9.920929 -9.917496 -9.917474 -9.912470 -9.912459 -9.911754 -9.911742 -9.911511 -9.911498 -9.911158 -9.911142 -9.910843 -9.910837 -9.910599 -9.910593 -9.910168 -9.910161 -9.908287 -9.908282 -9.901247 -9.901233 -9.897402 -9.897315 -0.934670 -0.800571 -0.800542 -0.761678 -0.754812 -0.747189 -0.733664 -0.718396 -0.700702 -0.690001 -0.675536 -0.675512 -0.661630 -0.657955 -0.638768 -0.604995 -0.573459 -0.573022 -0.564183 -0.557985 -0.556422 -0.553224 -0.525078 -0.521611 -0.488130 -0.465421 -0.465388 -0.462205 -0.455563 -0.450863 -0.443178 -0.436943 -0.434817 -0.418236 -0.403665 -0.399530 -0.395092 -0.394968 -0.384187 -0.379251 -0.379115 -0.377385 -0.374028 -0.372010 -0.364186 -0.357167 -0.356752 -0.353647 -0.350555 -0.346967 -0.341729 -0.334475 -0.324084 -0.321629 -0.316119 -0.302305 -0.301531 -0.296882 -0.296037 -0.295803 -0.290931 -0.288512 -0.286976 -0.279178 -0.263893 -0.260575 -0.232353 -0.227523 -0.226253 -0.225935 -0.201823 -0.193070 -0.185393 -0.102625 -0.080813 -0.066264 -0.045769 -0.045743 -0.040659 -0.009895 -0.001669 0.028891 0.043736 0.046230 0.092527 0.094533 0.098023 0.102116 0.102323 0.109535 0.110227 0.114276 0.119117 0.122470 0.124790 0.127386 0.130083 0.130647 0.131588 0.132229 0.137760 0.143188 0.145875 0.146254 0.158270 0.160203 0.162640 0.164332 0.172863 0.177505 0.187894 0.189359 0.191480 0.192550 0.198266 0.206073 0.207767 0.208905 0.215347 0.217112 0.224177 0.224294 0.229101 0.231780 0.238492 0.239396 0.246974 0.251004 0.255882 0.260451 0.264188 0.264714 0.270677 0.276017 0.282612 0.282904 0.288304 0.295458 0.299507 0.300704 0.311904 0.315601 0.324815 0.326383 0.328982 0.334470 0.334544 0.340499 0.341979 0.342287 0.348451 0.349659 0.350636 0.352035 0.355957 0.361033 0.363151 0.364510 0.369028 0.372063 0.373745 0.378678 0.380749 0.385846 0.386858 0.390421 0.393546 0.394438 0.399255 0.402007 0.403131 0.404277 0.409090 0.411182 0.416797 0.419589 0.426419 0.426998 0.428153 0.431791 0.434407 0.441372 0.446942 0.450921 0.457262 0.465167 0.472274 0.479267 0.484187 0.488220 0.501323 0.514960 0.515859 0.516155 0.526023 0.535854 0.545897 0.546645 0.556557 0.566280 0.575782 0.581861 0.583984 0.585536 0.587647 0.591112 0.599824 0.601379 0.613506 0.615824 0.619174 0.635409 0.637223 0.637913 0.643196 0.647632 0.650908 0.669988 0.684113 0.696968 0.708800 0.718702 0.723016 0.729926 0.754489 0.769120 0.774820 0.787757 0.815271 0.816389 0.836048 0.853216 0.860174 0.870217 0.877818 0.903327 0.904388 0.923056 0.934723 0.943709 0.952409 0.957553 0.962458 0.962840 0.969919 0.980673 0.987816 0.992350 0.996424 0.998826 1.011684 1.016486 1.040610 1.042808 1.047051 1.052879 1.081342 1.099916 1.103660 1.121293 1.127440 1.138626 1.148862 1.155217 1.169590 1.172175 1.188840 1.190898 1.220677 1.227497 1.237931 1.241305 1.257179 1.264923 1.276754 1.279710 1.313266 1.322035 1.348558 1.396949 1.403099 1.430634 1.439702 1.456294 1.468741 1.476191 1.477647 1.690007 22.276541 22.336239 22.460370 22.475395 22.477702 22.534928 22.550468 22.568968 22.569237 22.570512 22.583198 22.600138 22.613914 22.632454 22.641179 22.665407 22.668739 22.677681 22.688411 22.693708 22.700194 22.728379 22.731876 22.759030 22.760727 22.764019 22.769181 22.793025 22.799095 41.561210 29.117049 15.954663 15.953468 15.953856 15.953312 15.953315 15.953413 15.953421 15.954103 15.954876 15.953480 15.953477 15.954333 15.954407 15.954420 15.954430 15.954986 15.954983 15.955360 15.955457 15.955210 15.955210 15.954945 15.954946 15.954105 15.954110 15.956428 15.956431 15.958834 15.957302 2.591380 1.478628 1.475874 1.485586 1.507073 1.488278 1.523909 1.519540 1.578276 1.609848 1.639417 1.640134 1.593383 1.645659 1.530454 1.530742 1.537190 1.530644 1.473889 1.484485 1.516244 1.410911 1.443539 1.327386 1.328975 1.314700 1.375418 1.164726 1.268948 1.259373 1.143225 1.226644 1.235864 1.217207 1.246375 1.325389 1.288973 1.284001 1.215873 1.196632 1.232290 1.304545 1.454480 1.371116 1.528205 1.312201 1.278946 1.160856 1.187916 1.064469 1.380780 1.373991 1.374807 1.446440 1.332659 1.435809 1.488455 1.274864 1.204281 1.099022 1.480432 1.437398 1.151844 1.376874 1.175165 1.161063 1.202394 1.355594 1.178458 1.275602 1.621497 1.246724 1.963083 1.669264 1.392041 1.504936 1.432702 1.433802 1.448944 1.526435 1.482827 1.674038 1.577549 1.591025 1.108594 1.221554 1.118125 1.197782 1.197532 1.030401 1.245802 1.152164 1.280888 1.185734 1.270326 1.255436 1.393212 1.308054 1.491967 1.248850 1.213396 1.135117 1.218771 1.124669 1.191013 1.348181 1.168771 1.391303 1.298842 1.379084 1.493454 1.395922 1.411588 1.660187 1.347723 1.540787 1.059575 1.130861 1.430627 1.313348 1.034827 1.160068 1.202546 1.197746 1.329647 1.372783 1.247716 1.348960 1.287891 1.345194 1.280357 1.298693 1.595880 1.431532 1.494906 1.367741 1.562019 1.387609 1.361868 1.344230 1.795891 1.790611 1.854053 1.590093 1.773704 1.670514 1.696827 1.585035 1.653418 1.771519 1.726267 1.654844 1.597235 1.812906 1.490925 1.745289 1.789392 1.750071 1.786293 1.936869 1.698161 1.659782 1.568165 1.782221 1.684574 1.845942 1.954740 1.787967 2.083385 1.543078 1.750146 2.174995 1.657757 2.020000 2.048477 1.720257 2.287340 1.878382 1.938151 1.979874 2.283753 2.117996 1.827027 2.023046 1.861114 1.872740 1.991435 1.864465 2.192100 1.870025 2.172621 1.871817 2.217103 2.180218 2.026914 2.207616 1.893213 1.800133 2.247290 2.153304 1.771186 2.409082 1.946292 2.200665 2.038978 2.091582 2.439491 2.754579 2.813424 2.380780 2.079358 2.804501 2.553630 2.288128 2.277889 2.797292 2.815466 2.338509 2.599248 2.213406 1.906970 2.579168 2.505725 2.319288 2.289987 2.213296 2.085502 2.206355 2.242982 2.315997 2.256014 2.397916 2.501617 2.451879 2.813129 2.868666 2.877307 2.725474 2.980331 2.976818 2.954881 2.925654 2.954199 2.832100 3.027594 2.922710 2.906567 2.915794 2.873503 2.970578 2.845433 2.939198 2.901825 2.946044 2.919499 3.085672 2.888937 2.947864 2.931101 2.639253 2.659634 2.690321 2.676325 2.733346 2.550018 2.571660 2.769173 2.749163 3.173202 2.806965 3.000287 2.855091 2.927695 2.943046 2.739443 2.679301 2.723331 2.755492 2.784624 2.875923 2.873113 2.932130 2.827861 2.877107 2.899353 2.911383 2.918817 5.168226 57.411877 57.408979 57.415652 57.406773 57.408115 57.406823 57.415146 57.403474 57.401464 57.405917 57.405728 57.403992 57.404925 57.397401 57.405698 57.400591 57.399741 57.376697 57.399742 57.401661 57.398479 57.401493 57.397511 57.395462 57.391093 57.391040 57.397809 57.376061 57.378408 105.843876 1.186782764484D+03 PT14071S Mon Mar 5 21:24:26 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13245 0.85921 0.97430 0.84326 1.28651 1.02474 1.09136 0.40642 0.34088 0.18704 1.17428 0.81416 0.72344 0.64101 0.88793 0.89492 0.87956 0.11348 0.13093 0.15013 1.17428 0.81416 0.72344 0.64101 0.88793 0.89508 0.87940 0.11348 0.13124 0.14982 1.17422 0.81410 0.71800 0.71288 0.93543 0.89197 0.86365 0.22305 0.15627 0.08539 1.17422 0.81410 0.71800 0.71288 0.93543 0.89196 0.86367 0.22306 0.15638 0.08528 1.17439 0.81380 0.75689 0.36768 0.92137 0.80021 0.87666 -0.09149 0.08484 -0.14105 1.17439 0.81380 0.75689 0.36768 0.92137 0.80048 0.87639 -0.09150 0.08379 -0.13999 1.17453 0.81359 0.78884 0.42671 0.91249 0.71438 0.88159 0.24856 0.18453 0.06921 1.17435 0.81386 0.74665 0.61608 0.92518 0.80875 0.88993 0.04685 0.28122 0.20877 1.17435 0.81386 0.74665 0.61608 0.92518 0.80918 0.88950 0.04685 0.28125 0.20875 1.17430 0.81374 0.75474 0.40273 0.87866 0.91167 0.83235 -0.05997 -0.03189 0.02238 1.17430 0.81374 0.75474 0.40273 0.87866 0.91145 0.83257 -0.05997 -0.03135 0.02184 1.17431 0.81369 0.75169 0.46817 0.88239 0.90345 0.83845 -0.06877 0.00329 0.08469 1.17431 0.81369 0.75169 0.46817 0.88239 0.90326 0.83863 -0.06876 0.00348 0.08450 1.17432 0.81375 0.75505 0.43994 0.88029 0.90516 0.83630 -0.16697 -0.04849 0.04251 1.17432 0.81375 0.75505 0.43994 0.88029 0.90494 0.83653 -0.16696 -0.04823 0.04224 1.17435 0.81398 0.75019 0.55670 0.87972 0.90967 0.84254 0.14349 0.12902 0.23752 1.17435 0.81398 0.75019 0.55669 0.87972 0.90939 0.84282 0.14349 0.12898 0.23756 1.17434 0.81391 0.75358 0.53569 0.89799 0.89719 0.83862 0.20839 0.08386 0.16456 1.17434 0.81391 0.75358 0.53569 0.89799 0.89697 0.83884 0.20839 0.08430 0.16411 1.17434 0.81396 0.75220 0.55525 0.89476 0.89599 0.84109 0.20495 0.11922 0.20723 1.17434 0.81396 0.75220 0.55525 0.89476 0.89577 0.84131 0.20495 0.11944 0.20700 1.17437 0.81410 0.75414 0.51371 0.87521 0.91982 0.83030 0.06020 0.16544 0.12892 1.17437 0.81410 0.75414 0.51371 0.87521 0.91954 0.83058 0.06020 0.16568 0.12868 1.17435 0.81395 0.75332 0.54293 0.89116 0.90844 0.82900 0.20010 0.13188 0.18787 1.17435 0.81395 0.75332 0.54293 0.89115 0.90824 0.82921 0.20010 0.13218 0.18756 1.17437 0.81408 0.75343 0.52719 0.87348 0.92078 0.83119 0.06305 0.17819 0.13574 1.17437 0.81408 0.75343 0.52719 0.87348 0.92051 0.83147 0.06305 0.17836 0.13556 1.17438 0.81411 0.75396 0.52759 0.87466 0.91392 0.83554 0.08101 0.07164 0.19919 1.17438 0.81411 0.75396 0.52759 0.87466 0.91363 0.83583 0.08101 0.07167 0.19915 0.51486 0.26818 0.51443 0.25006 0.51487 0.26818 0.51443 0.25006 0.51241 0.28144 0.50987 0.25133 0.51241 0.28144 0.50987 0.25132 0.51073 0.20506 0.51073 0.20506 0.51793 0.22494 0.51793 0.22494 0.51786 0.23123 0.51786 0.23123 0.51923 0.23777 0.51923 0.23777 0.51899 0.24875 0.51899 0.24875 0.51925 0.23883 0.51925 0.23883 0.51945 0.24686 0.51945 0.24686 0.51926 0.24828 0.51926 0.24828 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.146157 -0.409827 -0.409830 -0.574973 -0.574978 0.436692 0.436702 -0.214437 -0.511641 -0.511651 0.301290 0.301285 0.148631 0.148629 0.368131 0.368131 -0.437175 -0.437173 -0.368114 -0.368108 -0.458981 -0.458981 -0.236221 -0.236221 -0.433004 -0.433003 -0.271514 -0.271513 -0.245997 -0.245996 0.216957 0.235509 0.216957 0.235506 0.206148 0.238805 0.206150 0.238807 0.284208 0.284209 0.257132 0.257132 0.250916 0.250912 0.242995 0.242996 0.232258 0.232257 0.241924 0.241924 0.233687 0.233687 0.232464 0.232463 0.00000 -9.92158 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0.10232 0.10953 0.11023 0.11428 0.11912 0.12247 0.12479 0.12739 0.13008 0.13065 0.13159 0.13223 0.13776 0.14319 0.14587 0.14625 0.15827 0.16020 0.16264 0.16433 0.17286 0.17750 0.18789 0.18936 0.19148 0.19255 0.19827 0.20607 0.20777 0.20891 0.21535 0.21711 0.22418 0.22429 0.22910 0.23178 0.23849 0.23940 0.24697 0.25100 0.25588 0.26045 0.26419 0.26471 0.27068 0.27602 0.28261 0.28290 0.28830 0.29546 0.29951 0.30070 0.31190 0.31560 0.32481 0.32638 0.32898 0.33447 0.33454 0.34050 0.34198 0.34229 0.34845 0.34966 0.35064 0.35204 0.35596 0.36103 0.36315 0.36451 0.36903 0.37206 0.37375 0.37868 0.38075 0.38585 0.38686 0.39042 0.39355 0.39444 0.39926 0.40201 0.40313 0.40428 0.40909 0.41118 0.41680 0.41959 0.42642 0.42700 0.42815 0.43179 0.43441 0.44137 0.44694 0.45092 0.45726 0.46517 0.47227 0.47927 0.48419 0.48822 0.50132 0.51496 0.51586 0.51616 0.52602 0.53585 0.54590 0.54664 0.55656 0.56628 0.57578 0.58186 0.58398 0.58554 0.58765 0.59111 0.59982 0.60138 0.61351 0.61582 0.61917 0.63541 0.63722 0.63791 0.64320 0.64763 0.65091 0.66999 0.68411 0.69697 0.70880 0.71870 0.72302 0.72993 0.75449 0.76912 0.77482 0.78776 0.81527 0.81639 0.83605 0.85322 0.86017 0.87022 0.87782 0.90333 0.90439 0.92306 0.93472 0.94371 0.95241 0.95755 0.96246 0.96284 0.96992 0.98067 0.98782 0.99235 0.99642 0.99883 1.01168 1.01649 1.04061 1.04281 1.04705 1.05288 1.08134 1.09992 1.10366 1.12129 1.12744 1.13863 1.14886 1.15522 1.16959 1.17218 1.18884 1.19090 1.22068 1.22750 1.23793 1.24131 1.25718 1.26492 1.27675 1.27971 1.31327 1.32204 1.34856 1.39695 1.40310 1.43063 1.43970 1.45629 1.46874 1.47619 1.47765 1.69001 22.27654 22.33624 22.46037 22.47539 22.47770 22.53493 22.55047 22.56897 22.56924 22.57051 22.58320 22.60014 22.61391 22.63245 22.64118 22.66541 22.66874 22.67768 22.68841 22.69371 22.70019 22.72838 22.73188 22.75903 22.76073 22.76402 22.76918 22.79303 22.79909 41.56121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74218 -9.97692 -9.92339 -9.92339 -9.92159 -9.92158 -9.92094 -9.92093 -9.91750 -9.91747 -9.91247 -9.91246 -9.91175 -9.91174 -9.91151 -9.91150 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13255 0.85914 0.97613 0.86999 1.29491 1.01621 1.04895 0.43277 0.36259 0.21576 1.17431 0.81421 0.72548 0.62812 0.87591 0.89789 0.87591 0.11026 0.14845 0.14389 1.17431 0.81421 0.72548 0.62813 0.87591 0.89789 0.87589 0.11027 0.14839 0.14389 1.17424 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0.15474 0.23812 1.17441 0.81414 0.75410 0.53658 0.91777 0.92641 0.76162 0.07301 0.05604 0.23025 1.17441 0.81414 0.75410 0.53658 0.91774 0.92658 0.76148 0.07283 0.05595 0.23053 0.51455 0.27437 0.51273 0.27827 0.51455 0.27437 0.51274 0.27831 0.51067 0.28302 0.51496 0.24889 0.51067 0.28306 0.51497 0.24879 0.50884 0.21972 0.50884 0.21976 0.51652 0.22717 0.51651 0.22724 0.51659 0.23082 0.51659 0.23080 0.51557 0.24416 0.51557 0.24417 0.51601 0.25424 0.51601 0.25425 0.51579 0.24663 0.51579 0.24664 0.51593 0.25520 0.51593 0.25521 0.51597 0.25464 0.51597 0.25464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.208997 -0.394429 -0.394388 -0.554958 -0.554968 0.389354 0.389283 -0.188962 -0.468544 -0.468348 0.297421 0.297032 0.171070 0.171056 0.386326 0.386160 -0.421025 -0.420808 -0.378057 -0.378078 -0.449687 -0.449662 -0.257750 -0.257546 -0.431082 -0.431076 -0.254012 -0.254003 -0.244321 -0.244334 0.211078 0.208992 0.211083 0.208955 0.206316 0.236147 0.206277 0.236238 0.271437 0.271394 0.256305 0.256252 0.252587 0.252610 0.240264 0.240258 0.229751 0.229743 0.237577 0.237575 0.228868 0.228859 0.229387 0.229384 0.00000 -4.84666416e-04 1.02038415e-04 -1.42747856e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0012 0.0003 -3.6283 3.6283 -143.4161 -155.1251 -188.5360 -0.8132 0.0003 0.0404 18.9430 7.2339 -26.1769 -0.8132 0.0003 0.0404 -0.0383 -0.1586 -9.2042 0.0754 0.0539 -37.5525 -0.0701 -0.0362 8.8687 -28.2718 -19879.8249 -2231.7758 -1175.4878 355.0370 0.5411 421.0658 -0.7969 0.7567 -1.5510 -3694.1447 -4422.2711 -642.4122 1.0099 0.0333 193.8385 0 -1193.0866953 9.293E-9 2.595E-5 14.0836381,5.3782477,-19.4618857,-0.6046235,0.0002315,0.030031 C01 [X(C29H24O1)] -0.0004847 0.000102 -1.4274786 @ 0.000001720 -0.000010639 0.000017223 0.000010740 -0.000039104 0.000059853 -0.000009694 0.000030429 0.000061248 0.000007954 0.000080205 -0.000078900 -0.000002923 -0.000062092 -0.000030176 -0.000001320 -0.000056503 -0.000002155 0.000050327 0.000009272 -0.000024420 -0.000030542 0.000029009 0.000007617 0.000062099 0.000020297 0.000046858 -0.000109179 -0.000035757 -0.000005814 -0.000042460 0.000033372 0.000000490 0.000071911 -0.000002474 0.000008370 -0.000034469 -0.000033247 0.000012009 0.000033746 0.000021676 -0.000018192 0.000016345 -0.000005019 0.000000011 -0.000018863 0.000005565 0.000000638 -0.000003959 -0.000053660 -0.000000306 -0.000056463 0.000014589 0.000005711 -0.000005623 0.000065818 0.000016896 0.000007319 -0.000067881 0.000009324 0.000021196 -0.000003092 0.000010208 -0.000020082 0.000013093 0.000019132 -0.000017460 0.000003072 -0.000013960 0.000034368 -0.000008866 -0.000017680 -0.000013081 0.000012624 0.000000744 0.000011507 -0.000013957 -0.000000090 0.000044957 0.000006336 0.000004975 -0.000043738 -0.000007281 0.000009028 -0.000005762 -0.000030220 -0.000005977 0.000006467 0.000029302 -0.000004756 -0.000007181 -0.000004485 -0.000024098 0.000007441 -0.000013852 -0.000003433 0.000011180 0.000009280 -0.000018188 -0.000006340 0.000009292 -0.000005349 -0.000000723 -0.000014360 0.000006776 0.000052240 0.000002395 -0.000028660 0.000000995 0.000010454 0.000007856 0.000023473 0.000034524 0.000006831 -0.000021044 0.000004222 -0.000026502 0.000029933 0.000024574 0.000009036 -0.000029081 0.000001682 0.000027111 -0.000018435 -0.000010767 -0.000015247 -0.000007822 -0.000011388 -0.000010425 0.000002800 0.000015323 -0.000007697 -0.000001787 0.000001959 -0.000006365 0.000001431 -0.000001923 -0.000009836 -0.000006385 -0.000001241 0.000005171 0.000003354 0.000000628 0.000001140 -0.000002379 0.000008532 0.000001501 0.000002466 -0.000008157 0.000001281 -0.000015208 -0.000000700 0.000003379 0.000015747 -0.000000321 0.000004568 -0.000000969 0.000005379 -0.000003249 0.000001256 -0.000005914 -0.000003509 364.30969999999974 AuxInfo=1/0/N:2,3,29,30,27,28,23,24,25,26,4,5,21,22,17,18,19,20,9,10,15,16,11,12,6,7,13,14,8,1/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.1/rA:54O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s6;s7;s9;s10;s11;s12;s13;s14;s11;s12;s13;s14;s15;s16;s17s21;s18s22;s15;s16;s19;s20;s25s27;s26s28;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000264881 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C29H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 364.30969999999974 0 1 AuxInfo=1/0/N:2,3,29,30,27,28,23,24,25,26,4,5,21,22,17,18,19,20,9,10,15,16,11,12,6,7,13,14,8,1/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.1/rA:54O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s6;s7;s9;s10;s11;s12;s13;s14;s11;s12;s13;s14;s15;s16;s17s21;s18s22;s15;s16;s19;s20;s25s27;s26s28;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14761.inp" -scrdir="/scratch/" chk=000264881-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 000264881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000162 0.000040 0.031705 0.008354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.575661e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2499.8780773354 348 816 348 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C29H24O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.30969999999974 AuxInfo=1/0/N:2,3,29,30,27,28,23,24,25,26,4,5,21,22,17,18,19,20,9,10,15,16,11,12,6,7,13,14,8,1/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.1/rA:54O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s1s6s7;s6;s7;s9;s10;s11;s12;s13;s14;s11;s12;s13;s14;s15;s16;s17s21;s18s22;s15;s16;s19;s20;s25s27;s26s28;s2;s2;s3;s3;s4;s4;s5;s5;s9;s10;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4339421 0.0569743 0.0540968 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= 26106 NPrTT= 134088 LenC2= 19946 LenP2D= 60554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.19D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 318 320 322 324 324 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1192.66532538414 -1192.81037284358 -0.145047459443 -1192.91682773751 -0.106454893926 -1190.15416626706 2.762661470449 -1192.77784342138 -2.623677154318 -1193.06032093054 -0.282477509157 -1193.07987605060 -0.019555120063 -1193.08623550492 -0.006359454316 -1193.08677617410 -0.000540669182 -1193.08682710440 -0.000050930305 -1193.08683279064 -0.000005686237 -1193.08664446575 0.000188324888 -1193.08667400191 -0.000029536162 -1193.08667292761 0.000001074308 -1193.08667418495 -0.000001257342 -1193.08667420574 -0.000000020789 -1193.08667420817 -0.000000002437 -1193.08667420839 -0.000000000214 -1193.08667420837 0.000000000019 -1193.08667420843 -0.000000000058 -1193.08667421 20 1.186782881022e+03 -7.770852066188e+03 2.891104433622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386722 IEndB= 386722 NGot= 402653184 MDV= 402404555 LenX= 402404555 LenY= 402283010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652292 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 1.56D+03 2.65D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 3.07D+02 4.26D+00. 162 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.16D+00 8.07D-02. 162 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 4.01D-04 1.23D-03. 108 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 8.01D-08 1.48D-05. 10 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 5.78D-12 1.20D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 3.76D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 769 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 575.187 16.778 337.812 -0.015 -0.064 180.197 964.965 32.332 764.827 -0.069 -0.176 328.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13433S Mon Mar 5 22:20:54 2018 -18.74218 -9.97691 -9.92339 -9.92339 -9.92159 -9.92158 -9.92094 -9.92093 -9.91748 -9.91746 -9.91246 -9.91245 -9.91175 -9.91174 -9.91151 -9.91150 -9.91116 -9.91114 -9.91084 -9.91083 -9.91060 -9.91059 -9.91017 -9.91016 -9.90829 -9.90828 -9.90124 -9.90123 -9.89740 -9.89731 -0.93467 -0.80057 -0.80054 -0.76168 -0.75481 -0.74719 -0.73366 -0.71840 -0.70070 -0.69000 -0.67554 -0.67551 -0.66163 -0.65795 -0.63877 -0.60499 -0.57346 -0.57302 -0.56418 -0.55799 -0.55642 -0.55322 -0.52508 -0.52161 -0.48813 -0.46542 -0.46539 -0.46221 -0.45556 -0.45086 -0.44318 -0.43694 -0.43482 -0.41824 -0.40366 -0.39953 -0.39509 -0.39497 -0.38419 -0.37925 -0.37911 -0.37738 -0.37403 -0.37201 -0.36418 -0.35717 -0.35675 -0.35364 -0.35055 -0.34696 -0.34173 -0.33447 -0.32408 -0.32163 -0.31612 -0.30230 -0.30153 -0.29688 -0.29603 -0.29580 -0.29093 -0.28851 -0.28698 -0.27918 -0.26389 -0.26058 -0.23235 -0.22752 -0.22625 -0.22593 -0.20182 -0.19307 -0.18539 -0.10262 -0.08081 -0.06626 -0.04577 -0.04574 -0.04066 -0.00989 -0.00167 0.02889 0.04374 0.04623 0.09253 0.09453 0.09803 0.10212 0.10233 0.10953 0.11023 0.11428 0.11912 0.12247 0.12479 0.12739 0.13008 0.13065 0.13159 0.13224 0.13776 0.14320 0.14588 0.14625 0.15827 0.16020 0.16264 0.16433 0.17287 0.17751 0.18790 0.18936 0.19148 0.19255 0.19826 0.20607 0.20777 0.20891 0.21536 0.21711 0.22418 0.22431 0.22911 0.23179 0.23850 0.23940 0.24698 0.25101 0.25589 0.26045 0.26421 0.26474 0.27068 0.27603 0.28262 0.28291 0.28831 0.29547 0.29954 0.30073 0.31190 0.31560 0.32481 0.32638 0.32898 0.33448 0.33455 0.34052 0.34199 0.34228 0.34843 0.34965 0.35064 0.35206 0.35595 0.36104 0.36315 0.36452 0.36904 0.37206 0.37374 0.37868 0.38077 0.38584 0.38687 0.39043 0.39354 0.39449 0.39926 0.40202 0.40314 0.40428 0.40910 0.41118 0.41682 0.41960 0.42642 0.42702 0.42816 0.43179 0.43442 0.44137 0.44694 0.45092 0.45727 0.46516 0.47227 0.47929 0.48419 0.48821 0.50133 0.51496 0.51585 0.51615 0.52599 0.53585 0.54590 0.54664 0.55655 0.56629 0.57577 0.58186 0.58398 0.58552 0.58764 0.59110 0.59982 0.60137 0.61350 0.61582 0.61918 0.63541 0.63722 0.63791 0.64319 0.64764 0.65090 0.66999 0.68410 0.69697 0.70882 0.71870 0.72300 0.72993 0.75447 0.76910 0.77481 0.78773 0.81526 0.81636 0.83605 0.85323 0.86017 0.87022 0.87782 0.90333 0.90439 0.92303 0.93473 0.94372 0.95241 0.95757 0.96249 0.96285 0.96994 0.98067 0.98782 0.99235 0.99642 0.99884 1.01169 1.01648 1.04060 1.04281 1.04705 1.05289 1.08135 1.09992 1.10368 1.12131 1.12746 1.13864 1.14888 1.15522 1.16960 1.17218 1.18884 1.19089 1.22068 1.22750 1.23793 1.24130 1.25719 1.26493 1.27676 1.27971 1.31327 1.32204 1.34857 1.39697 1.40312 1.43063 1.43970 1.45630 1.46874 1.47619 1.47764 1.69002 22.27654 22.33624 22.46038 22.47540 22.47771 22.53493 22.55047 22.56897 22.56924 22.57051 22.58320 22.60014 22.61392 22.63246 22.64118 22.66541 22.66874 22.67768 22.68841 22.69371 22.70020 22.72838 22.73188 22.75903 22.76073 22.76402 22.76919 22.79303 22.79910 41.56121 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.208988 -0.394454 -0.394411 -0.554868 -0.554877 0.389471 0.389412 -0.189036 -0.468643 -0.468459 0.297473 0.297080 0.170977 0.170964 0.386269 0.386102 -0.421036 -0.420813 -0.377992 -0.378013 -0.449689 -0.449665 -0.257712 -0.257508 -0.431087 -0.431080 -0.253995 -0.253986 -0.244339 -0.244353 0.211085 0.208992 0.211089 0.208953 0.206268 0.236152 0.206226 0.236242 0.271441 0.271401 0.256325 0.256272 0.252564 0.252586 0.240259 0.240253 0.229747 0.229740 0.237578 0.237575 0.228865 0.228856 0.229394 0.229392 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.208988 0.025623 0.025630 -0.112448 -0.112408 0.389471 0.389412 -0.189036 -0.197203 -0.197059 0.297473 0.297080 0.170977 0.170964 0.386269 0.386102 -0.164711 -0.164541 -0.125427 -0.125427 -0.209429 -0.209411 -0.027965 -0.027768 -0.193509 -0.193505 -0.025130 -0.025130 -0.014945 -0.014961 0.00000 -3.91699909e-04 2.91694663e-03 1.42753052e+00 5.75187306e+02 1.67780949e+01 3.37812352e+02 -1.45918162e-02 -6.39535784e-02 1.80196532e+02 -3.4394 -2.8038 -2.3258 -0.0008 0.0006 0.0009 12.2839 12.8099 34.3633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8327 12.8093 34.3289 34.7995 60.4722 60.6420 80.8365 82.9066 122.4595 142.9378 144.3584 171.0115 182.8082 183.9117 213.2005 235.9682 245.7702 273.7590 278.3663 309.9759 329.4109 356.7934 380.8919 406.9373 422.1892 427.0050 441.5236 456.9082 473.6546 474.5126 482.0383 501.6128 502.9606 511.7147 536.7796 552.1100 558.1809 588.6756 599.2475 631.7353 632.0161 662.7380 666.6194 702.0258 726.8162 734.5467 736.6196 751.4570 757.6989 786.1628 787.0224 791.3501 793.2992 816.3210 817.2673 823.6631 836.0179 854.3118 864.3081 878.0712 880.5067 888.3432 900.9193 906.3078 920.1564 926.8155 929.6630 951.2573 964.9851 965.1299 984.2682 984.2897 994.2077 994.2226 1009.7940 1016.3266 1028.2785 1033.2685 1056.7917 1058.5287 1083.9201 1088.2850 1105.3323 1117.0070 1136.0594 1149.3724 1149.3823 1173.8422 1173.8818 1183.8736 1183.9620 1222.2104 1228.0987 1236.1917 1236.6576 1250.3099 1252.2718 1253.9027 1276.4253 1280.8346 1299.8242 1319.1150 1321.8964 1339.6473 1345.4136 1355.6698 1357.9205 1375.1880 1376.7778 1404.0741 1404.3643 1416.5491 1416.5578 1437.0235 1437.2062 1452.5264 1452.8545 1463.4917 1463.6936 1472.3978 1472.8708 1501.6103 1513.4086 1513.4815 1582.8340 1582.8695 1590.4459 1590.4999 1611.0572 1626.3753 1628.8495 1630.3496 2969.6953 2973.3597 2974.4563 2978.7265 3024.7998 3039.9527 3066.3794 3067.1824 3082.1995 3082.6856 3121.2982 3121.3047 3123.7304 3123.7439 3132.3037 3132.3091 3139.0798 3139.1773 3147.6039 3147.6507 3159.2353 3159.2999 3163.5590 3163.5892 6.0056 5.6182 4.4687 4.7156 5.0206 5.3429 5.8284 3.4397 3.3995 3.4519 6.1677 3.3958 4.1829 4.1770 4.6814 3.8621 4.6712 3.2811 3.8174 3.9598 2.0667 4.6786 3.9532 3.1536 3.2604 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