Gaussian 09 GINC-KIMIK2065 CBGUSER 000227208 EM64L-G09RevD.01 8-Jan-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 264.19079999999985 0 1 AuxInfo=1/0/N:21,19,17,15,12,11,13,16,9,10,7,6,5,18,14,8,4,20,3,1,2/CRV:18.3,19.1/rA:55OOO1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;;s11;s11;s2s10;s12;s13;s15;s16;s17;s2s3s18;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6618.inp" -scrdir="/scratch/" chk=000227208.chk nprocshared=4 mem=3800MB #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 000227208 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 4 8 14 20 20 5 6 22 7 23 24 9 25 26 8 27 28 29 30 10 31 32 14 33 34 12 13 35 36 15 37 38 16 39 40 43 44 17 41 42 18 45 46 19 47 48 20 49 50 21 51 52 53 54 55 1.4375 1.4354 1.431 1.3638 1.2243 1.5189 1.5163 1.0974 1.5081 1.0934 1.0969 1.5284 1.0963 1.0976 1.514 1.0931 1.0965 1.0944 1.0934 1.5271 1.0958 1.0968 1.5221 1.0965 1.096 1.5306 1.5297 1.0969 1.0967 1.5303 1.0962 1.0967 1.5286 1.096 1.0969 1.0961 1.0954 1.5313 1.097 1.0972 1.524 1.0968 1.0963 1.5292 1.0971 1.0972 1.507 1.0954 1.0961 1.5212 1.096 1.096 1.0947 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 4 14 1 1 1 5 5 6 4 4 4 7 7 23 4 4 4 9 9 25 5 5 5 8 8 27 1 1 1 7 7 29 6 6 6 10 10 31 9 9 9 14 14 33 12 12 12 13 13 35 11 11 11 15 15 37 11 11 11 16 16 39 2 2 2 10 10 43 12 12 12 17 17 41 13 13 13 18 18 45 15 15 15 19 19 47 16 16 16 20 20 49 17 17 17 21 21 51 2 2 3 19 19 19 53 53 54 1 2 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 8 20 5 6 22 6 22 22 7 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 10 43 44 43 44 44 17 41 42 41 42 42 18 45 46 45 46 46 19 47 48 47 48 48 20 49 50 49 50 50 21 51 52 51 52 52 3 18 18 53 54 55 54 55 55 108.4372 115.501 106.1737 109.8458 107.0206 113.5184 109.8121 110.2003 101.4899 112.892 111.0955 113.4309 109.5451 108.2839 111.4932 109.8924 109.5381 109.9501 108.3584 107.5107 101.9274 113.7753 109.8213 112.9792 109.9631 108.2492 106.9543 107.7741 109.7323 110.9898 112.6329 108.637 111.3324 109.5181 109.5986 109.7109 109.5593 107.0229 111.6707 109.0088 109.8311 109.6004 109.2218 107.4112 111.3288 109.4947 109.6314 109.4707 109.6469 107.175 111.2071 109.488 109.7706 109.4923 109.54 107.2573 111.3323 108.6435 109.5173 110.3545 109.7531 107.1393 108.8623 111.7519 107.3782 111.3306 110.4501 106.9868 113.4295 109.276 109.1994 109.0967 108.8669 106.7559 111.3359 109.5694 109.7832 109.9617 108.9634 107.1317 113.4319 109.1878 108.7938 109.2296 109.2571 106.722 110.6984 110.8065 110.3258 107.8752 110.1823 106.8527 111.3599 109.7816 109.7917 109.4223 109.1241 107.2681 126.2571 109.9478 123.788 111.019 110.2449 110.9901 108.0743 108.3126 108.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 8 8 8 4 4 4 20 20 20 14 14 1 1 1 6 6 6 22 22 22 1 1 1 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 12 12 12 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 16 16 49 49 50 50 17 17 17 51 51 51 52 52 52 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 4 4 4 8 8 8 14 14 14 20 20 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 5 6 22 7 29 30 10 43 44 3 18 7 23 24 7 23 24 7 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 10 31 32 10 31 32 10 31 32 1 29 30 1 29 30 1 29 30 14 33 34 14 33 34 14 33 34 2 43 44 2 43 44 2 43 44 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 20 49 50 20 49 50 20 49 50 21 51 52 21 51 52 21 51 52 2 3 2 3 2 3 53 54 55 53 54 55 53 54 55 -15.4609 -138.5813 101.7879 -9.213 110.1917 -131.6761 90.0035 -33.3754 -150.4059 -0.0012 -179.0553 33.6379 155.3935 -82.7425 154.4165 -83.8279 38.0361 -81.7307 40.0249 161.8889 -59.7295 178.099 60.1989 -178.4174 59.4111 -58.489 57.9413 -64.2302 177.8697 -37.7347 -159.6774 78.8206 -159.115 78.9423 -42.5597 79.7753 -42.1675 -163.6695 178.6209 57.1146 -60.0092 -59.241 179.2528 62.129 57.9987 -63.5075 179.3686 29.9954 -87.3129 150.6274 152.4842 35.176 -86.8837 -86.457 156.2348 34.1751 -178.2776 -57.0339 60.3969 -56.8837 64.36 -178.2092 60.3296 -178.4267 -60.9959 59.3591 -177.0108 -58.3027 -61.5406 62.0895 -179.2025 -178.9628 -55.3327 63.3754 178.6916 -60.1784 57.3123 57.5052 178.6352 -63.8742 -59.8084 61.3216 178.8123 -178.6261 -56.9006 59.8152 -57.4256 64.2999 -178.9843 59.8829 -178.3915 -61.6758 -178.7311 59.3112 -57.1242 60.1414 -61.8163 -178.2517 -57.2171 -179.1747 64.3899 -178.6402 59.5006 -57.8929 60.6337 -61.2254 -178.6189 -57.2189 -179.078 63.5285 178.9712 56.9055 -59.2135 -58.9713 178.9629 62.8439 57.1785 -64.8872 178.9938 -61.6792 178.678 60.547 59.9521 -59.6907 -177.8217 177.0934 57.4506 -60.6803 177.0458 -61.615 56.0751 -60.9117 60.4276 178.1177 55.4894 176.8286 -65.4813 117.547 -61.5352 -121.0644 59.8534 -4.7631 176.1547 -60.4008 179.8657 60.1261 178.0508 58.3172 -61.4224 60.9598 -58.7737 -178.5133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 330 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 55 55 55 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= 18915 NPrTT= 93208 LenC2= 16307 LenP2D= 49141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.31D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00157 0.00260 0.00338 0.00365 0.00371 0.00378 0.00392 0.00402 0.00427 0.00465 0.00486 0.00572 0.00621 0.00771 0.01954 0.02864 0.02975 0.03233 0.03450 0.03455 0.03469 0.03491 0.03511 0.03527 0.03543 0.03609 0.03736 0.04038 0.04336 0.04495 0.04740 0.04801 0.04809 0.04815 0.04818 0.04849 0.04864 0.04868 0.04887 0.04915 0.05024 0.05171 0.05186 0.05472 0.05516 0.05526 0.05609 0.05623 0.05853 0.06324 0.06789 0.06977 0.07345 0.07859 0.08168 0.08310 0.08373 0.08414 0.08433 0.08461 0.08463 0.08469 0.08473 0.08536 0.08591 0.09224 0.09654 0.11241 0.11524 0.11799 0.12222 0.12240 0.12269 0.12274 0.12283 0.12301 0.12318 0.12386 0.12404 0.12455 0.13091 0.14665 0.15511 0.16006 0.16010 0.16023 0.20158 0.21203 0.21579 0.21763 0.21850 0.21885 0.21907 0.21908 0.21948 0.22196 0.22465 0.22675 0.23209 0.24338 0.25264 0.26299 0.28109 0.29178 0.29334 0.29399 0.29418 0.29487 0.29526 0.29626 0.29687 0.29795 0.30174 0.30275 0.30445 0.30932 0.31478 0.31620 0.33330 0.33884 0.33981 0.33992 0.34001 0.34003 0.34012 0.34022 0.34033 0.34038 0.34039 0.34041 0.34048 0.34053 0.34069 0.34080 0.34098 0.34107 0.34117 0.34124 0.34124 0.34129 0.34136 0.34176 0.34197 0.34248 0.34259 0.34275 0.34284 0.34309 0.34407 0.34436 0.34462 0.34493 0.36738 0.38476 0.42954 0.52134 0.75386 0.92152 RFO step: Lambda=-3.11569496D-08. 1 2 0.00126975 0.00000067 0.00000249 0.00000248 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 2.83453 2.80365 2.82850 2.64418 2.37007 2.92527 2.90280 2.10021 2.92721 2.08505 2.09227 2.91696 2.09951 2.09545 2.91429 2.08584 2.08896 2.09713 2.08610 2.91800 2.08826 2.09856 2.90165 2.09141 2.09851 2.91990 2.91913 2.09807 2.09886 2.91978 2.09745 2.09820 2.91961 2.09643 2.09645 2.08767 2.08421 2.92057 2.09847 2.09826 2.93300 2.09236 2.09410 2.92127 2.09951 2.09903 2.87164 2.09239 2.08436 2.91784 2.09617 2.09620 2.09117 2.08940 2.09140 1.89820 2.03236 1.84336 1.90953 1.85755 2.00502 1.92683 1.91467 1.80422 1.95785 1.91749 1.97127 1.92329 1.88892 1.97460 1.89403 1.89007 1.91721 1.91677 1.86786 1.77769 1.97180 1.92543 1.96610 1.92817 1.89316 1.84609 1.90997 1.87790 1.93950 1.98473 1.90298 1.96098 1.90086 1.90961 1.91821 1.91134 1.86007 1.98683 1.92423 1.91643 1.89931 1.87306 1.85901 1.97289 1.90866 1.90808 1.90705 1.90869 1.85475 1.97835 1.90659 1.90429 1.91072 1.91061 1.84879 1.96794 1.90183 1.91005 1.91362 1.91471 1.85205 1.93945 1.89361 1.80442 1.93949 1.95277 1.92909 1.97854 1.90725 1.90824 1.90544 1.90661 1.85359 1.97877 1.91542 1.91075 1.89704 1.89033 1.86816 1.97908 1.90792 1.90747 1.90511 1.90558 1.85455 1.94470 1.90634 1.93793 1.87710 1.90740 1.88854 1.97293 1.90457 1.90370 1.91279 1.91208 1.85395 2.14919 1.94062 2.19335 1.93643 1.94772 1.93696 1.88108 1.87792 1.88092 -0.10125 -2.26840 1.94726 -0.31821 1.77248 -2.44531 1.44507 -0.69216 -2.74062 0.04656 -3.08786 0.47550 2.60447 -1.57690 2.58142 -1.57279 0.52902 -1.52575 0.60323 2.70503 -1.10464 3.04617 1.02436 3.10938 0.97700 -1.04481 0.92699 -1.20539 3.05599 -0.65356 -2.76696 1.39396 -2.77351 1.39627 -0.72599 1.39478 -0.71862 -2.84088 3.09571 0.96627 -1.06061 -1.06810 3.08564 1.05876 0.98174 -1.14771 3.10860 0.60335 -1.46785 2.66027 2.72071 0.64952 -1.50556 -1.44220 2.76980 0.61472 -3.13899 -0.99899 1.04402 -1.01943 1.12057 -3.11960 1.01832 -3.12486 -1.08185 1.02100 3.13145 -0.98615 -1.13262 0.97783 -3.13976 -3.13780 -1.02735 1.13824 -3.13675 -1.00107 1.01257 1.01770 -3.12981 -1.11616 -1.00633 1.12935 -3.14019 -3.12372 -0.99481 1.02328 -0.99408 1.13483 -3.13027 1.02938 -3.12489 -1.10681 3.14037 1.01087 -1.01108 1.00699 -1.12251 3.13872 -1.01246 3.14121 1.11926 -3.11453 1.04386 -1.00173 1.04641 -1.07840 -3.12398 -0.98096 -3.10576 1.13184 -3.13638 1.01687 -1.00617 -1.00586 -3.13580 1.12435 1.01417 -1.11577 -3.13880 -1.14831 3.06357 0.98228 0.98673 -1.08458 3.11732 3.01061 0.93931 -1.14198 3.13692 -1.01309 1.00527 -1.01477 1.11841 3.13677 1.00565 3.13883 -1.12600 2.16521 -0.96899 -2.02925 1.11973 0.01708 -3.11712 -1.04508 3.14004 1.04182 3.10953 1.01147 -1.08675 1.08185 -1.01621 -3.11443 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00001 -0.00013 0.00004 -0.00002 0.00002 -0.00003 0.00011 -0.00008 0.00016 -0.00005 -0.00013 0.00006 0.00005 0.00001 0.00007 -0.00006 0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00004 0.00002 -0.00004 0.00000 0.00008 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00007 0.00002 0.00001 0.00000 0.00005 0.00000 -0.00005 0.00004 0.00004 0.00002 -0.00003 -0.00003 -0.00006 -0.00002 -0.00003 -0.00003 0.00003 0.00011 0.00006 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00005 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00006 0.00000 -0.00005 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00111 0.00107 0.00114 -0.00116 -0.00128 -0.00116 0.00074 0.00082 0.00072 0.00000 0.00008 -0.00062 -0.00060 -0.00062 -0.00046 -0.00045 -0.00046 -0.00062 -0.00061 -0.00063 -0.00051 -0.00036 -0.00035 -0.00063 -0.00048 -0.00048 -0.00053 -0.00038 -0.00037 -0.00003 0.00000 -0.00015 -0.00001 0.00003 -0.00012 -0.00004 -0.00001 -0.00016 0.00048 0.00040 0.00041 0.00029 0.00022 0.00023 0.00034 0.00027 0.00028 0.00074 0.00067 0.00066 0.00072 0.00064 0.00063 0.00085 0.00077 0.00077 -0.00021 -0.00014 -0.00015 -0.00011 -0.00003 -0.00004 -0.00013 -0.00006 -0.00006 -0.00054 -0.00062 -0.00048 -0.00062 -0.00070 -0.00056 -0.00060 -0.00068 -0.00054 -0.00001 -0.00005 -0.00004 -0.00005 -0.00009 -0.00007 0.00001 -0.00002 -0.00001 -0.00009 -0.00006 -0.00005 -0.00007 -0.00005 -0.00003 -0.00010 -0.00008 -0.00006 0.00040 0.00041 0.00044 0.00042 0.00044 0.00047 0.00040 0.00041 0.00044 -0.00052 -0.00051 -0.00050 -0.00056 -0.00055 -0.00054 -0.00052 -0.00051 -0.00050 0.00044 0.00047 0.00044 0.00043 0.00046 0.00043 0.00040 0.00043 0.00040 -0.00019 -0.00017 -0.00022 -0.00019 -0.00017 -0.00023 -0.00018 -0.00017 -0.00022 0.00010 0.00009 0.00006 0.00007 0.00007 0.00003 0.00009 0.00009 0.00005 -0.00009 0.00000 -0.00010 -0.00001 -0.00012 -0.00003 0.00046 0.00046 0.00045 0.00046 0.00047 0.00046 0.00048 0.00049 0.00048 2.83449 2.80350 2.82850 2.64418 2.37011 2.92537 2.90286 2.10021 2.92723 2.08506 2.09227 2.91694 2.09951 2.09545 2.91432 2.08585 2.08894 2.09716 2.08610 2.91802 2.08825 2.09856 2.90166 2.09144 2.09852 2.91991 2.91910 2.09807 2.09887 2.91976 2.09747 2.09822 2.91962 2.09644 2.09646 2.08767 2.08420 2.92057 2.09848 2.09827 2.93297 2.09236 2.09410 2.92127 2.09952 2.09904 2.87166 2.09239 2.08437 2.91782 2.09618 2.09621 2.09118 2.08941 2.09140 1.89816 2.03234 1.84342 1.90964 1.85753 2.00496 1.92684 1.91457 1.80422 1.95781 1.91748 1.97129 1.92329 1.88893 1.97458 1.89393 1.89013 1.91717 1.91688 1.86788 1.77756 1.97183 1.92541 1.96612 1.92814 1.89327 1.84601 1.91013 1.87785 1.93938 1.98479 1.90303 1.96099 1.90093 1.90955 1.91822 1.91132 1.86005 1.98686 1.92426 1.91639 1.89933 1.87301 1.85901 1.97296 1.90863 1.90805 1.90705 1.90869 1.85472 1.97827 1.90661 1.90431 1.91072 1.91066 1.84878 1.96789 1.90187 1.91009 1.91364 1.91468 1.85203 1.93939 1.89359 1.80439 1.93946 1.95280 1.92920 1.97860 1.90723 1.90824 1.90542 1.90661 1.85358 1.97878 1.91542 1.91073 1.89702 1.89035 1.86816 1.97903 1.90792 1.90750 1.90511 1.90559 1.85456 1.94467 1.90635 1.93799 1.87709 1.90735 1.88854 1.97296 1.90455 1.90369 1.91279 1.91210 1.85392 2.14920 1.94062 2.19334 1.93641 1.94771 1.93697 1.88109 1.87791 1.88092 -0.10014 -2.26733 1.94840 -0.31938 1.77121 -2.44647 1.44580 -0.69134 -2.73990 0.04655 -3.08778 0.47489 2.60387 -1.57752 2.58096 -1.57324 0.52855 -1.52637 0.60261 2.70441 -1.10515 3.04581 1.02401 3.10874 0.97652 -1.04529 0.92646 -1.20577 3.05562 -0.65359 -2.76696 1.39382 -2.77352 1.39630 -0.72611 1.39474 -0.71863 -2.84104 3.09619 0.96667 -1.06020 -1.06781 3.08586 1.05899 0.98208 -1.14744 3.10888 0.60409 -1.46718 2.66093 2.72143 0.65016 -1.50492 -1.44135 2.77057 0.61549 -3.13920 -0.99913 1.04388 -1.01954 1.12054 -3.11964 1.01819 -3.12492 -1.08192 1.02046 3.13082 -0.98663 -1.13323 0.97713 -3.14032 -3.13840 -1.02803 1.13770 -3.13676 -1.00112 1.01253 1.01765 -3.12989 -1.11623 -1.00631 1.12933 -3.14020 -3.12381 -0.99487 1.02323 -0.99415 1.13479 -3.13030 1.02928 -3.12497 -1.10687 3.14077 1.01128 -1.01064 1.00742 -1.12208 3.13919 -1.01206 -3.14156 1.11971 -3.11505 1.04335 -1.00223 1.04585 -1.07894 -3.12452 -0.98148 -3.10627 1.13133 -3.13594 1.01734 -1.00572 -1.00543 -3.13534 1.12478 1.01457 -1.11534 -3.13840 -1.14850 3.06340 0.98205 0.98654 -1.08475 3.11709 3.01043 0.93914 -1.14220 3.13701 -1.01299 1.00533 -1.01470 1.11848 3.13680 1.00574 3.13892 -1.12594 2.16512 -0.96899 -2.02935 1.11972 0.01696 -3.11715 -1.04463 3.14050 1.04227 3.10999 1.01194 -1.08629 1.08234 -1.01572 -3.11395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.006107 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.149716e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 4 8 14 20 20 5 6 22 7 23 24 9 25 26 8 27 28 29 30 10 31 32 14 33 34 12 13 35 36 15 37 38 16 39 40 43 44 17 41 42 18 45 46 19 47 48 20 49 50 21 51 52 53 54 55 1.5 1.4836 1.4968 1.3992 1.2542 1.548 1.5361 1.1114 1.549 1.1034 1.1072 1.5436 1.111 1.1089 1.5422 1.1038 1.1054 1.1098 1.1039 1.5441 1.1051 1.1105 1.5355 1.1067 1.1105 1.5451 1.5447 1.1103 1.1107 1.5451 1.1099 1.1103 1.545 1.1094 1.1094 1.1047 1.1029 1.5455 1.1105 1.1104 1.5521 1.1072 1.1081 1.5459 1.111 1.1108 1.5196 1.1072 1.103 1.5441 1.1092 1.1093 1.1066 1.1057 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 4 14 1 1 1 5 5 6 4 4 4 7 7 23 4 4 4 9 9 25 5 5 5 8 8 27 1 1 1 7 7 29 6 6 6 10 10 31 9 9 9 14 14 33 12 12 12 13 13 35 11 11 11 15 15 37 11 11 11 16 16 39 2 2 2 10 10 43 12 12 12 17 17 41 13 13 13 18 18 45 15 15 15 19 19 47 16 16 16 20 20 49 17 17 17 21 21 51 2 2 3 19 19 19 53 53 54 1 2 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 8 20 5 6 22 6 22 22 7 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 10 43 44 43 44 44 17 41 42 41 42 42 18 45 46 45 46 46 19 47 48 47 48 48 20 49 50 49 50 50 21 51 52 51 52 52 3 18 18 53 54 55 54 55 55 108.7591 116.4454 105.6168 109.4078 106.4299 114.8792 110.3991 109.7024 103.374 112.1763 109.864 112.9452 110.1961 108.2274 113.1365 108.5201 108.2932 109.848 109.8231 107.0207 101.854 112.9757 110.3189 112.6491 110.4757 108.4702 105.7734 109.4333 107.5958 111.1253 113.7166 109.033 112.3559 108.9112 109.4128 109.9052 109.5118 106.5739 113.8371 110.2501 109.8034 108.8225 107.3184 106.5137 113.0381 109.3581 109.3249 109.2657 109.3599 106.2691 113.351 109.2395 109.108 109.4761 109.4699 105.9277 112.7547 108.9668 109.4376 109.6421 109.7049 106.1148 111.1224 108.4956 103.3855 111.1245 111.8855 110.5286 113.3619 109.2776 109.3342 109.1738 109.2407 106.2031 113.3751 109.7454 109.4781 108.6924 108.3077 107.0374 113.3932 109.3156 109.2902 109.1547 109.1814 106.258 111.4232 109.2253 111.035 107.5496 109.2857 108.2051 113.0407 109.1237 109.0738 109.5951 109.5544 106.2233 123.1396 111.1894 125.6696 110.9491 111.5961 110.9794 107.7779 107.5968 107.7688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 8 8 8 4 4 4 20 20 20 14 14 1 1 1 6 6 6 22 22 22 1 1 1 5 5 5 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 12 12 12 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 45 45 45 46 46 46 15 15 15 47 47 47 48 48 48 16 16 49 49 50 50 17 17 17 51 51 51 52 52 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 4 4 4 8 8 8 14 14 14 20 20 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 5 6 22 7 29 30 10 43 44 3 18 7 23 24 7 23 24 7 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 10 31 32 10 31 32 10 31 32 1 29 30 1 29 30 1 29 30 14 33 34 14 33 34 14 33 34 2 43 44 2 43 44 2 43 44 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 18 45 46 18 45 46 18 45 46 19 47 48 19 47 48 19 47 48 20 49 50 20 49 50 20 49 50 21 51 52 21 51 52 21 51 52 2 3 2 3 2 3 53 54 55 53 54 55 53 54 -5.8011 -129.9695 111.5699 -18.2322 101.5559 -140.1059 82.7962 -39.6578 -157.0257 2.6674 -176.9216 27.2443 149.2254 -90.3498 147.9046 -90.1143 30.3105 -87.4188 34.5623 154.9871 -63.2911 174.5328 58.6916 178.1541 55.978 -59.8632 53.1125 -69.0636 175.0952 -37.446 -158.5352 79.8683 -158.9103 80.0005 -41.596 79.9153 -41.1739 -162.7704 177.3713 55.3632 -60.7685 -61.1977 176.7943 60.6626 56.2493 -65.7587 178.1096 34.5694 -84.1013 152.422 155.8854 37.2147 -86.262 -82.6317 158.6976 35.2209 -179.8507 -57.2377 59.8182 -58.4091 64.2039 -178.7402 58.3454 -179.0415 -61.9857 58.499 179.4187 -56.5021 -64.8941 56.0256 -179.8952 -179.7825 -58.8627 65.2164 -179.7225 -57.3572 58.0162 58.31 -179.3246 -63.9513 -57.6582 64.7071 -179.9195 -178.9759 -56.9981 58.6295 -56.9566 65.0212 -179.3513 58.9794 -179.0429 -63.4153 179.9302 57.9185 -57.9307 57.6963 -64.3154 179.8355 -58.01 -180.0216 64.1292 -178.4493 59.8085 -57.3949 59.9546 -61.7876 -178.991 -56.2049 -177.947 64.8495 -179.7012 58.2625 -57.6491 -57.6316 -179.6679 64.4205 58.1076 -63.9286 -179.8402 -65.7935 175.5294 56.2805 56.5353 -62.1418 178.6093 172.4955 53.8184 -65.4306 179.7321 -58.0457 57.5978 -58.1421 64.0801 179.7236 57.6193 179.8416 -64.5149 124.0577 -55.5188 -116.2676 64.156 0.9785 -178.5979 -59.8789 179.911 59.6919 178.163 57.9529 -62.2662 61.9857 -58.2243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 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-0.00473 -0.00701 -0.00639 0.01018 0.00826 0.01411 -0.00787 -0.00775 -0.02083 -0.00168 0.01989 -0.00394 0.00086 -0.00018 -0.00050 -0.00053 -0.00925 -0.02465 -0.01276 -0.02387 0.02681 0.01409 -0.00848 -0.04868 -0.01023 0.01102 0.02144 0.02418 -0.04836 -0.04348 0.00605 -0.03147 -0.01242 -0.06922 0.05247 0.01746 0.00010 0.02657 -0.08516 0.03179 0.05636 -0.00002 0.01672 -0.01458 0.10454 0.03612 0.07125 0.00698 -0.01124 -0.00009 -0.00529 0.01141 -0.00105 0.00133 -0.00054 0.03587 -0.02028 0.03356 -0.06082 -0.00959 -0.72051 0.08739 -0.07311 0.17099 0.17807 0.15761 -0.12593 0.24916 -0.07738 -0.05994 -0.16355 0.05025 -0.00669 0.25274 0.13414 -0.36157 0.10775 0.17665 0.16417 0.20970 0.45186 -0.07997 -0.48222 -0.08962 1.29604 0.34055 1.02956 -0.49785 -0.20284 0.25279 -0.05263 0.04486 -0.12379 -0.15949 -0.43298 -0.15122 0.27530 0.67313 -0.31242 0.70941 -0.17095 0.01254 0.17279 0.20344 0.44006 0.03676 -0.13681 0.09089 0.07495 -0.17442 -0.41168 -0.00951 0.14178 0.12142 0.09705 0.08264 -0.17284 -0.02227 -0.06007 0.03908 0.10256 0.00402 -0.24775 -0.13367 -0.22078 -0.01354 0.02430 -0.08270 -0.34640 0.03648 -0.01187 0.03757 0.00708 -0.16369 -0.11525 0.07631 0.50475 -0.09585 0.02273 0.10857 0.39492 0.18981 0.04722 -0.10079 -0.18217 0.47819 0.26823 -0.11957 -0.66594 -0.17583 -0.20069 -0.27350 -0.02415 0.24497 -0.36877 0.19236 0.15788 -0.05966 -0.20395 -0.03138 0.25628 0.13228 0.10083 -0.06984 -0.25547 0.01839 -0.13481 0.03338 0.19774 -0.19714 0.13182 -0.72348 0.21457 -0.49087 -0.38504 0.48196 -0.31333 0.38473 0.67178 0.13962 0.40976 -0.25323 0.37901 -0.19604 0.12274 0.45934 0.32591 -0.23020 -0.61288 0.43643 0.16140 -0.49221 0.51948 -0.43431 0.59864 -1.31740 -0.76179 -0.08234 -0.57881 -0.19872 -0.15236 -0.58959 -0.07911 0.34482 0.40955 0.03443 -0.29992 -0.01861 -0.21715 -0.12462 -0.25021 -0.25795 -0.12914 0.26506 0.14062 -0.15763 0.02292 0.18041 0.19290 -0.12821 -0.03337 -0.07073 -0.11676 0.04111 0.04417 -0.02729 0.00840 -0.01518 -0.01687 0.00389 -0.05494 0.00369 -0.00472 -0.05370 -0.05336 0.02970 -0.00138 -0.08790 -0.07706 -0.02347 0.03875 0.00971 0.02100 -0.00164 -0.00694 0.00060 0.00022 -0.00150 -0.00170 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -2.0730 2.4289 0.4852 3.2299 -133.2827 -123.1272 -133.8131 3.7787 3.4404 -7.4585 -3.2084 6.9472 -3.7388 3.7787 3.4404 -7.4585 54.2554 41.7567 10.6664 13.6239 40.3345 29.1042 2.3861 4.7990 11.0612 -28.6397 -8222.7390 -4018.9872 -709.0083 78.4121 26.8025 -87.1480 -1.6033 -16.6807 9.3887 -2005.3767 -1504.1624 -800.3052 -81.8544 17.7786 -2.3523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,19,17,15,12,11,13,16,9,10,7,6,5,18,14,8,4,20,3,1,2/CRV:18.3,19.1/rA:55OOO1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;;s11;s11;s2s10;s12;s13;s15;s16;s17;s2s3s18;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2857475 0.1511837 0.1054242 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= 263 263 263 263 264 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 18915 NPrTT= 93208 LenC2= 16055 LenP2D= 48067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.45D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 265 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -930.153683895281 -930.361046867422 -0.207362972140 -930.577500181201 -0.216453313780 -929.038235824960 1.539264356241 -930.543945125196 -1.505709300236 -930.730518069052 -0.186572943856 -930.730661585772 -0.000143516720 -930.731227492114 -0.000565906342 -930.731271214606 -0.000043722493 -930.731016397157 0.000254817449 -930.731019601059 -0.000003203902 -930.731018028721 0.000001572338 -930.731020205439 -0.000002176718 -930.731020284414 -0.000000078975 -930.731020286172 -0.000000001759 -930.731020286228 -0.000000000055 -930.731020286277 -0.000000000049 -930.731020286 17 9.274034984932e+02 -5.745991892845e+03 2.099093106872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253848 IEndB= 253848 NGot= 498073600 MDV= 497913955 LenX= 497913955 LenY= 497836230 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. -8.15582558e-01 9.55593031e-01 1.90900109e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016292638 -0.017594108 0.013427892 0.006341813 0.003110311 0.017976684 0.009458378 -0.005363987 -0.043115702 0.011484742 0.011301459 -0.020602207 -0.002770092 0.005952070 -0.011614080 0.006829877 -0.003368610 0.005753334 -0.014806606 0.010676555 0.008299577 -0.017872052 -0.011822206 0.011354980 -0.000253722 -0.000193817 -0.003743865 0.000089920 0.001607645 0.001836316 0.001445538 0.010197517 0.000285718 -0.004394308 -0.009579930 -0.000198753 -0.003278675 -0.009677334 0.001251798 0.005873322 0.025681849 -0.020173562 -0.002311950 0.005011862 -0.001270629 -0.001746632 0.000429766 -0.001045925 0.002933974 -0.005550011 0.000760676 0.006685597 -0.000459376 0.007217924 0.002342440 0.003951549 0.001369344 -0.009028692 -0.018973978 0.039197361 -0.005977153 -0.001677670 -0.001715248 0.005901750 0.009830397 0.001645584 0.000723401 0.005425633 -0.002625973 0.000977267 -0.004329569 -0.005824924 0.000458547 0.006172553 -0.005425590 -0.005673495 -0.004473816 -0.003186472 -0.006300340 -0.000684140 -0.000734404 -0.000965296 0.005465488 0.003847129 -0.007017646 -0.008397491 -0.001949233 -0.000501727 -0.000933789 0.008004558 -0.001834264 -0.002214375 0.004007632 0.003620791 0.006560806 0.004342024 -0.000853851 -0.005576580 -0.005081250 0.002343329 0.004772692 -0.006339672 0.000559439 -0.005037896 -0.006165494 -0.001857460 -0.005520479 0.005567929 0.000131721 0.005583229 0.005883015 0.002244897 0.005844043 -0.005193006 0.002216659 0.005347622 -0.005185499 -0.000394988 0.005179465 0.005423440 -0.001588912 -0.005691801 0.005640946 0.001122209 -0.005445290 -0.006231709 0.002316242 -0.006806334 -0.003807365 0.000769728 0.003315421 0.006911626 0.001521594 -0.003557116 -0.005357329 -0.001792616 -0.004793494 0.005115552 0.001450911 0.005865363 -0.005902748 -0.001708926 0.005506796 0.006668568 0.005141012 -0.006075520 -0.000666655 -0.000813947 0.003978470 0.003163278 0.001632085 -0.005344801 -0.005916184 -0.000285512 -0.006411154 0.005163066 -0.001406517 0.004340695 0.005725065 -0.007985845 -0.001151811 -0.001739688 0.000511405 0.005597229 -0.005027850 0.043115702 0.008109801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -930.749872887849 -930.749885692716 -0.000012804867 -930.750332593567 -0.000446900851 -930.750323383668 0.000009209899 -930.750336475804 -0.000013092135 -930.750336218548 0.000000257256 -930.750336907885 -0.000000689337 -930.750336915879 -0.000000007993 -930.750336915948 -0.000000000070 -930.750336915980 -0.000000000032 -930.750336916 10 9.258495431254e+02 -5.654033917235e+03 2.054218757096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 253848 IEndB= 253848 NGot= 498073600 MDV= 497913955 LenX= 497913955 LenY= 497836230 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794941 -18.749296 -18.745748 -10.017188 -9.946195 -9.940915 -9.934080 -9.903027 -9.901232 -9.900066 -9.893932 -9.891415 -9.889825 -9.885406 -9.883377 -9.882995 -9.880964 -9.880581 -9.880477 -9.878675 -9.878035 -0.994651 -0.917854 -0.916799 -0.731479 -0.725394 -0.716016 -0.708995 -0.693473 -0.683018 -0.654388 -0.635988 -0.608418 -0.583228 -0.558327 -0.538938 -0.529699 -0.518051 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13243 0.85933 0.94758 0.91613 0.98563 1.15724 1.25147 0.23818 0.37114 0.42469 1.13244 0.85924 0.95404 0.89628 1.23453 0.99168 1.18107 0.45918 0.16558 0.38680 1.13253 0.85916 0.97480 0.85549 1.03494 1.28219 1.06151 0.38697 0.44488 0.22071 1.17451 0.81403 0.74496 0.55333 0.89142 0.78592 0.84716 0.00867 0.06361 0.11888 1.17430 0.81421 0.72572 0.63204 0.84553 0.92191 0.89675 0.07268 0.25739 0.14241 1.17431 0.81416 0.72730 0.61678 0.87593 0.90669 0.87776 0.08690 0.18831 0.14335 1.17430 0.81424 0.72682 0.62205 0.89873 0.87180 0.89187 0.19349 0.10517 0.16388 1.17445 0.81419 0.74651 0.61086 0.70004 0.91519 0.95885 0.05106 0.10117 0.21704 1.17428 0.81423 0.72265 0.62300 0.86254 0.91519 0.88542 0.06311 0.15670 0.12398 1.17428 0.81422 0.72502 0.62168 0.86479 0.91367 0.88734 0.07893 0.18864 0.14870 1.17431 0.81420 0.72236 0.62699 0.86145 0.87840 0.91229 0.05111 0.14542 0.19470 1.17430 0.81419 0.72302 0.62842 0.85870 0.88034 0.91437 0.05007 0.11143 0.20286 1.17429 0.81421 0.72355 0.62409 0.85760 0.88130 0.91817 0.03933 0.12421 0.20238 1.17445 0.81411 0.74694 0.63451 0.92124 0.79502 0.85664 0.13456 0.11394 0.14183 1.17431 0.81421 0.72340 0.61752 0.86165 0.87797 0.91201 0.05348 0.14154 0.19666 1.17431 0.81424 0.72371 0.63206 0.84087 0.88250 0.92813 0.05038 0.15353 0.19821 1.17432 0.81422 0.72490 0.61313 0.86127 0.87661 0.91001 0.04510 0.14028 0.19045 1.17425 0.81416 0.72519 0.66743 0.89387 0.89823 0.89264 0.13841 0.14730 0.16385 1.17431 0.81427 0.72412 0.60914 0.85430 0.87971 0.91484 0.05283 0.13770 0.19615 1.17470 0.81391 0.80964 0.25636 0.72242 0.81666 0.88017 0.15659 0.04450 0.05466 1.17427 0.81436 0.72500 0.68399 0.88820 0.89486 0.91502 0.17610 0.19342 0.23222 0.51815 0.28046 0.51369 0.25543 0.51366 0.26966 0.51192 0.29754 0.51163 0.28077 0.51254 0.26176 0.51414 0.26263 0.51710 0.28324 0.51692 0.26741 0.51073 0.23964 0.51352 0.30676 0.51158 0.24690 0.51100 0.28893 0.51360 0.29373 0.51368 0.29963 0.51339 0.29455 0.51320 0.30121 0.51423 0.28086 0.51279 0.29017 0.51363 0.29842 0.51372 0.29697 0.51058 0.25287 0.51547 0.26675 0.51151 0.26429 0.51412 0.28111 0.51348 0.30557 0.51339 0.30133 0.50755 0.26290 0.50973 0.25497 0.51410 0.29041 0.51408 0.29043 0.51101 0.27995 0.51138 0.27274 0.51103 0.28091 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283826 -0.260853 -0.253175 -0.002493 -0.482933 -0.411501 -0.462342 -0.289363 -0.341087 -0.417275 -0.381216 -0.357704 -0.359143 -0.333232 -0.372752 -0.397926 -0.350298 -0.515330 -0.357376 0.270392 -0.697446 0.201399 0.230873 0.216685 0.190547 0.207600 0.225707 0.223235 0.199654 0.215673 0.249622 0.179716 0.241518 0.200071 0.192671 0.186687 0.192055 0.185595 0.204907 0.197033 0.187955 0.189312 0.236555 0.217779 0.224204 0.204769 0.180948 0.185284 0.229558 0.235304 0.195488 0.195494 0.209033 0.215885 0.208065 0.00000 -7.55336772e-01 9.41418597e-01 1.28507559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9199 2.3928 0.3266 3.0852 -132.1732 -120.8948 -134.9307 3.3965 4.1299 -8.0711 -2.8403 8.4381 -5.5978 3.3965 4.1299 -8.0711 51.3955 41.1968 11.4982 21.2206 39.9283 25.8202 0.9717 3.1436 11.1015 -25.7233 -8791.3824 -4416.7859 -598.8293 -85.1570 63.1917 -245.6962 82.8193 25.2087 94.5407 -2145.1248 -1593.1500 -859.2359 -54.6012 34.2504 -49.2230 0 -930.7503369 4.576E-9 6.044E-6 -2.1116846,6.2735204,-4.1618359,2.525248,3.0704746,-6.0006304 C01 [X(C18H34O3)] -0.7553368 0.9414186 0.1285076 @ -0.000019115 0.000007562 0.000000006 -0.000005520 0.000003603 0.000007059 0.000001420 -0.000000813 -0.000021265 -0.000013555 -0.000019821 0.000022959 -0.000007168 0.000008998 -0.000001426 0.000006435 -0.000006311 -0.000003502 -0.000016742 0.000013426 0.000005776 0.000025690 -0.000015284 0.000000104 -0.000006107 0.000001087 0.000000250 -0.000006704 0.000004806 0.000002060 0.000008661 0.000005463 -0.000002601 -0.000001527 -0.000007670 -0.000002845 -0.000005772 -0.000004609 -0.000004559 0.000010819 0.000012887 -0.000010362 0.000002939 0.000000862 -0.000002396 0.000004602 0.000002647 -0.000002180 0.000001064 -0.000005496 0.000003409 -0.000003313 -0.000004916 -0.000006565 -0.000000627 -0.000000066 0.000004283 0.000008159 0.000010970 0.000014502 0.000002740 -0.000006622 -0.000000403 0.000003320 0.000006659 0.000000447 -0.000003951 -0.000000560 0.000002209 -0.000001164 -0.000003059 -0.000000708 -0.000004718 0.000004003 0.000004240 -0.000002638 0.000000761 -0.000000567 -0.000001897 -0.000002429 0.000004575 0.000006412 -0.000002737 0.000004417 -0.000000047 0.000004908 -0.000002351 0.000000998 -0.000002277 0.000002980 0.000000934 0.000002781 0.000001093 -0.000003780 0.000004235 0.000002579 -0.000000681 0.000000747 -0.000007005 -0.000001143 0.000005536 0.000001566 0.000000688 -0.000000521 -0.000004265 0.000001636 -0.000003579 -0.000001136 0.000001848 -0.000001187 0.000002728 0.000002117 0.000004179 -0.000000458 0.000002721 0.000006068 -0.000000842 0.000003050 0.000001314 -0.000000011 0.000001564 -0.000003815 0.000000920 0.000002915 -0.000002531 -0.000002493 -0.000004869 -0.000001370 -0.000004848 -0.000003493 -0.000001805 0.000002335 0.000001779 0.000001010 -0.000004694 0.000003327 0.000000092 -0.000002058 -0.000001296 -0.000001733 -0.000002217 -0.000000058 -0.000002456 0.000002564 0.000001005 0.000002186 -0.000005113 0.000003726 0.000004867 -0.000001200 0.000002699 -0.000003400 -0.000002507 0.000002212 -0.000006255 -0.000000356 0.000001857 -0.000002081 0.000004024 -0.000000139 -0.000005623 0.000003263 -0.000001311 -0.000002628 0.000000585 264.19079999999985 AuxInfo=1/0/N:21,19,17,15,12,11,13,16,9,10,7,6,5,18,14,8,4,20,3,1,2/CRV:18.3,19.1/rA:55OOO1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;;s11;s11;s2s10;s12;s13;s15;s16;s17;s2s3s18;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000227208 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C18H34O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,19,17,15,12,11,13,16,9,10,7,6,5,18,14,8,4,20,3,1,2/CRV:18.3,19.1/rA:55OOO1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;;s11;s11;s2s10;s12;s13;s15;s16;s17;s2s3s18;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7766.inp" -scrdir="/scratch/" chk=000227208-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 000227208 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000303 0.000069 0.084132 0.023261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.728620e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.2152731300 278 640 278 83 83 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 55 55 55 1.00e+00 60 F C18H34O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,19,17,15,12,11,13,16,9,10,7,6,5,18,14,8,4,20,3,1,2/CRV:18.3,19.1/rA:55OOO1CCCCCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;;s11;s11;s2s10;s12;s13;s15;s16;s17;s2s3s18;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2857474 0.1511837 0.1054242 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= 18915 NPrTT= 93208 LenC2= 16055 LenP2D= 48067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.45D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 265 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -930.209941932295 -930.398586195950 -0.188644263656 -930.553246147772 -0.154659951822 -929.219062996335 1.334183151437 -930.606607677649 -1.387544681313 -930.743797225381 -0.137189547733 -930.748954615761 -0.005157390380 -930.749821513940 -0.000866898179 -930.749979897840 -0.000158383900 -930.749989309022 -0.000009411182 -930.750134939475 -0.000145630453 -930.750137474828 -0.000002535353 -930.750135539462 0.000001935366 -930.750137855079 -0.000002315617 -930.750137928778 -0.000000073699 -930.750137929487 -0.000000000709 -930.750137929543 -0.000000000055 -930.750137929562 -0.000000000019 -930.750137930 18 9.258501786508e+02 -5.654034801211e+03 2.054219211500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254320 IEndB= 254320 NGot= 402653184 MDV= 402493067 LenX= 402493067 LenY= 402415342 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652352 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= 720000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 1.81D+02 3.93D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 4.99D+01 2.05D+00. 165 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.45D-01 2.10D-02. 163 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.25D-05 3.22D-04. 65 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.10D-09 1.92D-06. 3 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 3.83D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 726 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.980 1.954 208.357 -3.418 3.805 165.786 298.985 -9.679 317.573 -5.468 -5.513 315.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7682.700S Mon Jan 8 04:35:38 2018 -18.79491 -18.74928 -18.74572 -10.01717 -9.94619 -9.94091 -9.93407 -9.90302 -9.90123 -9.90006 -9.89394 -9.89141 -9.88983 -9.88540 -9.88339 -9.88299 -9.88096 -9.88058 -9.88047 -9.87867 -9.87803 -0.99464 -0.91784 -0.91679 -0.73148 -0.72539 -0.71601 -0.70899 -0.69347 -0.68302 -0.65438 -0.63599 -0.60841 -0.58323 -0.55833 -0.53894 -0.52970 -0.51805 -0.50662 -0.50512 -0.50314 -0.47409 -0.44631 -0.44230 -0.42774 -0.42186 -0.41937 -0.41166 -0.40028 -0.39633 -0.38889 -0.37894 -0.37686 -0.36977 -0.36497 -0.36100 -0.35416 -0.35109 -0.34772 -0.34234 -0.33275 -0.32599 -0.32185 -0.31562 -0.31024 -0.30620 -0.30025 -0.29977 -0.29267 -0.29146 -0.28490 -0.28089 -0.28031 -0.27930 -0.27306 -0.27145 -0.26980 -0.26613 -0.25394 -0.25251 -0.24486 -0.21677 -0.18829 -0.03663 0.05729 0.06059 0.07311 0.07783 0.08490 0.08761 0.09184 0.09678 0.09972 0.10529 0.10927 0.11290 0.12178 0.12361 0.13038 0.13080 0.13522 0.14286 0.14530 0.14538 0.14952 0.15310 0.15860 0.15950 0.16293 0.16928 0.16997 0.17238 0.17566 0.17913 0.17928 0.18350 0.18422 0.18813 0.19194 0.19531 0.20061 0.20515 0.20697 0.20941 0.21418 0.21905 0.22003 0.22174 0.22536 0.23165 0.23353 0.23806 0.24406 0.24592 0.25397 0.25519 0.25864 0.25974 0.26740 0.27544 0.28253 0.29067 0.29328 0.30100 0.30907 0.31216 0.31347 0.31572 0.31867 0.32761 0.32995 0.33399 0.33563 0.34191 0.34923 0.35648 0.36874 0.37050 0.37433 0.38288 0.38778 0.39261 0.39864 0.39985 0.41265 0.41692 0.42292 0.42941 0.43507 0.43914 0.44914 0.45315 0.47097 0.47374 0.48193 0.48892 0.49291 0.50031 0.50366 0.50715 0.51329 0.52183 0.52671 0.53910 0.54036 0.54692 0.55849 0.58815 0.59587 0.60225 0.61395 0.67495 0.68456 0.72953 0.75068 0.77369 0.79251 0.83016 0.83986 0.85214 0.86141 0.87016 0.88698 0.89389 0.90957 0.92163 0.92755 0.93468 0.94403 0.95575 0.96501 0.97313 0.97928 0.99416 1.00025 1.00331 1.00596 1.02080 1.02428 1.03120 1.04060 1.05327 1.06283 1.07277 1.08405 1.09246 1.09956 1.10486 1.12447 1.13218 1.13362 1.14101 1.14754 1.15593 1.16333 1.17835 1.18054 1.18944 1.19843 1.20282 1.20767 1.20979 1.25778 1.26693 1.27444 1.28841 1.30752 1.32398 1.33633 1.37901 1.39540 1.45442 1.51130 1.59956 1.71538 1.74907 1.77286 22.41124 22.45658 22.50275 22.51569 22.55399 22.56117 22.59368 22.60341 22.61685 22.62308 22.64850 22.65781 22.66749 22.66926 22.68051 22.69194 22.69764 22.71572 41.52531 41.55728 41.56558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283888 -0.260882 -0.253260 -0.002370 -0.483018 -0.411652 -0.462267 -0.289271 -0.341115 -0.417365 -0.381146 -0.357655 -0.358985 -0.333307 -0.372670 -0.398015 -0.350298 -0.515444 -0.357317 0.270678 -0.697446 0.201443 0.230854 0.216672 0.190578 0.207644 0.225689 0.223196 0.199624 0.215672 0.249624 0.179768 0.241545 0.200103 0.192636 0.186651 0.192020 0.185570 0.204840 0.196998 0.187924 0.189282 0.236586 0.217782 0.224237 0.204766 0.180942 0.185273 0.229558 0.235300 0.195471 0.195474 0.209026 0.215882 0.208059 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C C C C C C C C C C C -0.283888 -0.260882 -0.253260 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