Gaussian 09 GINC-KIMIK2030 CBGUSER 000072978 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 380.2644999999997 0 1 AuxInfo=1/0/N:15,17,21,22,30,28,29,26,27,18,20,23,6,8,24,11,19,25,14,9,7,10,13,12,16,5,3,1,4,2/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,26.1/rA:54OOOOO1CCCC3C3C3C3C3C3CCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s7;s1s9;s10;s4s9;s2s11;s12s13;s6;s2;s8;s11;s14;s16s18;s16;s16;s19;s19;s4s5s23;s24;s24;s26;s27;s28s29;s6;s7;s8;s15;s15;s15;s17;s17;s17;s18;s20;s3;s21;s21;s21;s22;s22;s22;s23;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12054.inp" -scrdir="/scratch/" chk=000072978.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000072978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 26 26 27 27 28 28 29 29 30 8 10 13 16 7 42 12 25 25 7 8 15 31 9 32 17 33 10 12 11 13 18 14 14 19 34 35 36 20 21 22 37 38 39 20 40 23 24 41 43 44 45 46 47 48 25 49 26 27 28 50 29 51 30 52 30 53 54 1.4366 1.3726 1.3705 1.4391 1.4284 0.9722 1.415 1.3814 1.2256 1.5389 1.5379 1.5297 1.0998 1.5094 1.0971 1.5266 1.0982 1.3983 1.4064 1.4078 1.4081 1.462 1.3989 1.4105 1.483 1.0953 1.095 1.0946 1.5032 1.5335 1.5331 1.0956 1.0935 1.0958 1.3337 1.0833 1.3435 1.4785 1.0869 1.0964 1.0968 1.0956 1.096 1.0955 1.0965 1.4686 1.0876 1.3919 1.3917 1.3949 1.0871 1.3948 1.0872 1.3948 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 7 12 7 7 7 8 8 15 3 3 3 6 6 9 1 1 1 6 6 17 7 7 10 1 1 9 10 10 13 4 4 9 2 2 11 12 12 13 6 6 6 34 34 35 2 2 2 20 20 21 8 8 8 37 37 38 11 11 20 14 14 23 16 16 18 16 16 16 43 43 44 16 16 16 46 46 47 19 19 25 19 19 26 4 4 5 24 24 28 24 24 29 26 26 30 27 27 30 28 28 29 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 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 10 16 42 25 8 15 31 15 31 31 6 9 32 9 32 32 6 17 33 17 33 33 10 12 12 9 11 11 13 18 18 9 14 14 11 14 14 13 19 19 34 35 36 35 36 36 20 21 22 21 22 22 37 38 39 38 39 39 20 40 40 23 24 24 18 41 41 43 44 45 44 45 45 46 47 48 47 48 48 25 49 49 26 27 27 5 23 23 28 50 50 29 51 51 30 52 52 30 53 53 29 54 54 116.5579 120.0651 108.3104 122.643 108.1038 111.3851 107.4681 113.274 108.1097 108.2964 110.2095 109.8616 107.601 111.0446 108.123 109.9217 110.4066 105.9538 108.0856 113.1538 111.0005 107.9909 120.8952 120.7548 118.3415 122.5486 117.0644 120.3583 119.826 121.0474 119.116 116.318 120.5573 123.1246 121.4076 117.5306 121.0304 117.285 118.1725 124.542 110.6969 111.7086 111.0182 108.1771 107.135 107.9299 114.5872 105.6412 107.5899 109.3034 109.9842 109.5789 110.8999 111.918 110.3446 108.8608 106.6119 108.0183 119.0119 120.5177 120.4543 119.0587 126.7585 114.1826 122.3155 118.6214 119.0517 110.8699 110.8836 112.0433 106.2725 108.221 108.3293 110.879 111.9126 111.0274 108.2859 106.2716 108.2466 123.3376 121.6085 115.0539 119.7763 119.7904 120.4333 122.2705 116.2306 121.4988 119.7853 121.0433 119.1712 119.7891 121.0399 119.1708 119.993 120.0076 119.9993 119.9931 120.0138 119.9931 120.0061 119.9927 120.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D153 D154 D155 10 10 10 8 8 16 16 13 13 13 42 42 42 25 25 12 12 8 8 8 15 15 15 31 31 31 7 7 7 15 15 15 31 31 31 7 7 7 8 8 8 31 31 31 3 3 6 6 32 32 1 1 1 6 6 6 33 33 33 7 7 12 12 7 7 10 10 1 1 9 9 10 10 18 18 10 10 13 13 4 4 9 9 2 2 11 11 12 12 13 13 2 2 21 21 22 22 2 2 2 20 20 20 22 22 22 2 2 2 20 20 20 21 21 21 11 11 40 40 14 14 24 24 14 14 23 23 19 19 49 49 19 19 27 27 19 19 26 26 24 24 50 50 24 24 51 51 26 26 52 52 27 27 53 53 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 8 8 8 10 10 13 13 16 16 16 7 7 7 12 12 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 6 17 33 9 11 11 14 20 21 22 6 9 32 9 14 5 23 3 9 32 3 9 32 3 9 32 1 17 33 1 17 33 1 17 33 34 35 36 34 35 36 34 35 36 10 12 10 12 10 12 37 38 39 37 38 39 37 38 39 1 11 1 11 4 14 4 14 13 18 13 18 2 14 2 14 20 40 20 40 13 19 13 19 12 19 12 19 23 24 23 24 18 41 18 41 18 41 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 16 41 16 41 25 49 25 49 26 27 26 27 4 5 4 5 28 50 28 50 29 51 29 51 30 52 30 52 30 53 30 53 29 54 29 54 28 54 28 54 -48.6631 -171.53 72.9204 17.3552 -164.5894 -16.1568 165.8613 22.0269 142.3996 -100.6113 -171.599 -48.9268 70.7216 -179.7031 0.1964 179.7832 -0.1585 75.9953 -45.9795 -166.6482 -49.0671 -171.042 68.2894 -167.5355 70.4896 -50.179 62.9732 -178.4684 -56.8683 -173.0933 -54.5349 67.0652 -53.0787 65.4797 -172.9202 -50.1985 70.4219 -169.0513 -172.3199 -51.6996 68.8272 67.7719 -171.6077 -51.0809 -105.0103 73.9107 17.1669 -163.912 136.7672 -44.3118 65.6078 -172.6132 -52.2952 -55.5013 66.2777 -173.4043 -178.7782 -56.9991 63.3189 -1.0244 -179.0175 -179.9709 2.036 -0.2722 179.8312 178.6758 -1.2208 -179.3243 1.8715 -1.2239 179.9719 -178.3992 -0.4876 0.4282 178.3397 -173.1295 5.4161 8.0579 -173.3964 179.6784 -0.0959 -0.4292 179.7965 179.2751 -0.9664 1.2851 -178.9564 -0.0279 -179.8609 -179.7844 0.3827 -13.6911 167.5472 -132.0131 49.2252 107.6429 -71.1188 56.0553 -61.7476 177.0797 179.8268 62.024 -59.1488 -59.5814 -177.3842 61.443 -55.5467 -176.5706 62.3519 179.021 57.9971 -63.0804 58.8436 -62.1803 176.7422 -0.901 177.8556 -179.4476 -0.691 0.0618 -179.9278 179.9151 -0.0745 89.9944 -90.0206 -89.8455 90.1394 0.0288 -179.9134 -179.9811 0.0768 179.9776 -0.1501 -0.0072 179.8651 -179.9682 0.1907 0.0166 -179.8245 -0.0027 179.9261 -179.8774 0.0514 -0.0161 -179.9115 179.828 -0.0674 0.0031 179.9423 -179.9256 0.0136 0.0063 -179.9329 179.9017 -0.0375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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= 21913 LenP2D= 66986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 8.05D-05 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00317 0.00326 0.00353 0.00395 0.00403 0.00457 0.00721 0.01015 0.01253 0.01403 0.01528 0.01622 0.01659 0.01710 0.01734 0.01773 0.01806 0.01940 0.01943 0.01993 0.02041 0.02095 0.02138 0.02154 0.02155 0.02160 0.02166 0.02173 0.02186 0.02202 0.02253 0.02390 0.02758 0.03287 0.03663 0.03945 0.04551 0.04602 0.04689 0.04831 0.05332 0.05467 0.05562 0.05584 0.05599 0.05657 0.05666 0.05681 0.05708 0.06419 0.06677 0.07558 0.08422 0.08973 0.11342 0.14580 0.14757 0.15284 0.15862 0.15965 0.15980 0.15988 0.15995 0.15998 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16004 0.16007 0.16012 0.16022 0.16029 0.16046 0.16095 0.16194 0.16794 0.18030 0.18253 0.19157 0.19856 0.21996 0.21997 0.22383 0.23311 0.23496 0.24224 0.24351 0.24550 0.24805 0.24861 0.24978 0.25114 0.25511 0.27355 0.27817 0.28339 0.29082 0.29229 0.29461 0.29838 0.29999 0.30788 0.31313 0.33715 0.33744 0.33930 0.34046 0.34060 0.34097 0.34138 0.34162 0.34175 0.34195 0.34207 0.34227 0.34255 0.34307 0.34438 0.34583 0.34775 0.35108 0.35149 0.35170 0.35203 0.35232 0.35270 0.35278 0.35390 0.35605 0.36858 0.37334 0.38679 0.39880 0.41187 0.41952 0.42269 0.42738 0.43235 0.43457 0.44412 0.44644 0.46440 0.46686 0.46964 0.48257 0.48612 0.48805 0.52795 0.54226 0.55387 0.60299 0.90661 RFO step: Lambda=-1.20442453D-08. 1 2 0.00042996 0.00000010 0.00000010 0.00000008 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 A100 A101 A102 A103 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 D153 D154 D155 2.85916 2.62584 2.62631 2.88332 2.80034 1.87433 2.64762 2.76957 2.35581 2.91953 2.91743 2.91435 2.09862 2.87029 2.09468 2.88273 2.09578 2.67024 2.66554 2.69449 2.68294 2.76630 2.70858 2.71795 2.76004 2.08818 2.08372 2.08616 2.87282 2.90198 2.92079 2.08744 2.08467 2.08539 2.57370 2.06629 2.63090 2.82897 2.07051 2.08457 2.08419 2.08815 2.08716 2.08860 2.08591 2.73407 2.06496 2.68287 2.68181 2.66375 2.06896 2.66990 2.07140 2.67548 2.07056 2.67106 2.07051 2.07075 2.03009 2.07118 1.87016 2.12964 1.90074 1.94460 1.87195 1.96879 1.87099 1.90287 1.87619 1.94571 1.89678 1.93577 1.90705 1.90163 1.90186 1.82492 1.85795 2.02321 1.90310 1.94406 2.13003 2.10496 2.04817 2.12999 2.03229 2.12072 2.07541 2.13404 2.07116 1.99199 2.11999 2.17120 2.09364 2.06010 2.12791 2.01407 2.05667 2.21098 1.92148 1.93441 1.94251 1.87189 1.88326 1.90822 1.91192 1.80874 1.86506 1.96870 1.94549 1.95564 1.93733 1.92655 1.92127 1.89777 1.89214 1.88765 2.10358 2.05396 2.12537 2.08277 2.16804 2.03118 2.10468 2.04995 2.12793 1.92349 1.93218 1.91759 1.89411 1.89847 1.89736 1.92429 1.91904 1.93304 1.89819 1.90392 1.88455 2.17203 2.09750 2.01163 2.10881 2.09490 2.07529 2.03131 1.99831 2.25272 2.10260 2.08624 2.09434 2.10519 2.08344 2.09433 2.10012 2.08845 2.09461 2.09598 2.09002 2.09717 2.08694 2.09785 2.09839 -0.81370 -2.98718 1.23643 0.21431 -2.94720 -0.41504 2.78486 0.69100 2.79605 -1.41893 2.97680 -1.18142 0.91472 3.05989 -0.07922 -3.07161 0.11004 1.31707 -0.81408 -2.91068 -0.86557 -2.99672 1.18986 -2.94676 1.20528 -0.89133 1.11171 -3.11971 -0.90960 -3.00305 -0.95129 1.25882 -0.90826 1.14350 -2.92958 -0.92681 1.14132 -3.01420 -3.07095 -1.00282 1.12485 1.13589 -3.07917 -0.95150 -1.85668 1.29264 0.23340 -2.90047 2.33322 -0.80064 1.19948 -2.97813 -0.89555 -0.89451 1.21107 -2.98954 -3.08389 -0.97831 1.10427 0.09046 -3.03021 -3.05861 0.10390 -0.04041 3.09862 3.10856 -0.03560 3.10474 0.04146 -0.05665 -3.11994 3.13855 -0.06368 -0.07850 3.00245 -2.97012 0.19593 0.24960 -2.86754 3.06348 -0.02389 -0.07537 3.12045 -3.07637 0.00543 0.12474 -3.07664 0.08921 -2.99801 -2.99130 0.20467 -0.52655 2.65251 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0.00023 0.00018 0.00029 0.00018 0.00013 0.00024 0.00007 0.00007 0.00007 0.00001 0.00001 0.00001 0.00007 0.00007 0.00007 -0.00068 -0.00060 -0.00057 -0.00049 -0.00063 -0.00055 -0.00022 -0.00023 -0.00021 -0.00013 -0.00013 -0.00011 -0.00027 -0.00027 -0.00026 0.00013 0.00016 0.00005 0.00008 -0.00002 -0.00011 0.00005 -0.00003 -0.00006 -0.00012 -0.00009 -0.00015 0.00009 0.00005 0.00014 0.00011 0.00007 0.00001 0.00001 -0.00006 -0.00010 0.00003 -0.00001 0.00013 -0.00004 -0.00019 -0.00001 -0.00015 -0.00001 -0.00021 0.00014 -0.00006 0.00007 0.00010 0.00010 0.00014 0.00008 0.00012 0.00025 0.00024 0.00027 0.00022 0.00021 0.00023 0.00030 0.00029 0.00031 0.00022 0.00023 0.00018 0.00020 0.00021 0.00016 0.00018 0.00019 0.00014 -0.00010 -0.00014 -0.00003 -0.00007 -0.00013 -0.00006 0.00006 0.00012 -0.00021 -0.00025 -0.00041 -0.00045 0.00023 0.00022 0.00016 0.00016 -0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00003 0.00005 0.00003 0.00004 0.00003 0.00005 0.00006 0.00004 0.00004 -0.00004 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 2.85929 2.62582 2.62630 2.88338 2.80031 1.87434 2.64761 2.76962 2.35576 2.91953 2.91738 2.91435 2.09862 2.87032 2.09470 2.88271 2.09578 2.67023 2.66555 2.69448 2.68293 2.76632 2.70858 2.71795 2.76006 2.08816 2.08371 2.08617 2.87277 2.90198 2.92077 2.08744 2.08467 2.08538 2.57370 2.06629 2.63090 2.82895 2.07051 2.08456 2.08419 2.08815 2.08716 2.08859 2.08591 2.73406 2.06496 2.68287 2.68179 2.66374 2.06895 2.66990 2.07140 2.67549 2.07056 2.67105 2.07050 2.07075 2.02993 2.07115 1.87008 2.12966 1.90076 1.94461 1.87196 1.96882 1.87094 1.90284 1.87627 1.94570 1.89676 1.93580 1.90699 1.90160 1.90177 1.82491 1.85791 2.02327 1.90317 1.94407 2.13008 2.10490 2.04817 2.12997 2.03235 2.12068 2.07545 2.13399 2.07116 1.99196 2.12001 2.17121 2.09362 2.06013 2.12790 2.01406 2.05665 2.21100 1.92148 1.93443 1.94250 1.87189 1.88327 1.90822 1.91191 1.80872 1.86504 1.96868 1.94556 1.95562 1.93734 1.92656 1.92128 1.89776 1.89213 1.88765 2.10357 2.05398 2.12537 2.08277 2.16809 2.03115 2.10470 2.04996 2.12789 1.92352 1.93217 1.91759 1.89411 1.89847 1.89735 1.92425 1.91908 1.93307 1.89818 1.90390 1.88456 2.17207 2.09746 2.01162 2.10879 2.09492 2.07529 2.03132 1.99827 2.25276 2.10260 2.08625 2.09433 2.10520 2.08345 2.09431 2.10012 2.08846 2.09460 2.09598 2.09001 2.09718 2.08694 2.09785 2.09839 -0.81431 -2.98780 1.23583 0.21479 -2.94675 -0.41521 2.78472 0.69107 2.79609 -1.41893 2.97703 -1.18110 0.91498 3.05988 -0.07914 -3.07180 0.10984 1.31751 -0.81370 -2.91025 -0.86520 -2.99641 1.19023 -2.94636 1.20561 -0.89094 1.11189 -3.11959 -0.90937 -3.00282 -0.95111 1.25911 -0.90808 1.14363 -2.92933 -0.92674 1.14139 -3.01413 -3.07094 -1.00281 1.12486 1.13596 -3.07910 -0.95143 -1.85736 1.29204 0.23283 -2.90096 2.33259 -0.80120 1.19926 -2.97836 -0.89576 -0.89464 1.21093 -2.98965 -3.08416 -0.97859 1.10401 0.09059 -3.03005 -3.05857 0.10398 -0.04043 3.09851 3.10861 -0.03563 3.10468 0.04134 -0.05675 -3.12009 3.13863 -0.06363 -0.07836 3.00256 -2.97005 0.19594 0.24961 -2.86759 3.06338 -0.02385 -0.07537 3.12058 -3.07640 0.00525 0.12474 -3.07680 0.08920 -2.99822 -2.99116 0.20461 -0.52648 2.65261 -2.53126 0.64783 1.53399 -1.57011 0.96344 -1.13218 3.05518 3.02957 0.93396 -1.16187 -1.04102 -3.13663 1.05073 -1.00898 -3.10177 1.09996 -3.09742 1.09298 -0.98848 0.96075 -1.13204 3.06969 0.08860 -3.09220 -3.07840 0.02399 -0.05533 -3.12507 3.03627 -0.03348 0.98279 -2.25797 -2.10608 0.93634 -0.04241 -3.13779 3.03052 -0.06487 3.04604 -0.09040 0.00252 -3.13392 -3.06392 0.10060 -0.01960 -3.13826 0.01228 -3.12712 -3.13449 0.00929 0.02192 -3.12585 3.14044 -0.00733 -0.01008 3.13649 3.12932 -0.00729 -0.00693 3.12968 3.14087 -0.00571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000004 0.002501 0.000430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.101147e-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 R56 R57 R58 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 12 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 26 26 27 27 28 28 29 29 30 8 10 13 16 7 42 12 25 25 7 8 15 31 9 32 17 33 10 12 11 13 18 14 14 19 34 35 36 20 21 22 37 38 39 20 40 23 24 41 43 44 45 46 47 48 25 49 26 27 28 50 29 51 30 52 30 53 54 1.513 1.3895 1.3898 1.5258 1.4819 0.9919 1.4011 1.4656 1.2466 1.5449 1.5438 1.5422 1.1105 1.5189 1.1085 1.5255 1.109 1.413 1.4105 1.4259 1.4198 1.4639 1.4333 1.4383 1.4605 1.105 1.1027 1.104 1.5202 1.5357 1.5456 1.1046 1.1032 1.1035 1.3619 1.0934 1.3922 1.497 1.0957 1.1031 1.1029 1.105 1.1045 1.1052 1.1038 1.4468 1.0927 1.4197 1.4192 1.4096 1.0948 1.4129 1.0961 1.4158 1.0957 1.4135 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 13 7 12 7 7 7 8 8 15 3 3 3 6 6 9 1 1 1 6 6 17 7 7 10 1 1 9 10 10 13 4 4 9 2 2 11 12 12 13 6 6 6 34 34 35 2 2 2 20 20 21 8 8 8 37 37 38 11 11 20 14 14 23 16 16 18 16 16 16 43 43 44 16 16 16 46 46 47 19 19 25 19 19 26 4 4 5 24 24 28 24 24 29 26 26 30 27 27 30 28 28 29 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 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 10 16 42 25 8 15 31 15 31 31 6 9 32 9 32 32 6 17 33 17 33 33 10 12 12 9 11 11 13 18 18 9 14 14 11 14 14 13 19 19 34 35 36 35 36 36 20 21 22 21 22 22 37 38 39 38 39 39 20 40 40 23 24 24 18 41 41 43 44 45 44 45 45 46 47 48 47 48 48 25 49 49 26 27 27 5 23 23 28 50 50 29 51 51 30 52 52 30 53 53 29 54 54 116.3156 118.6698 107.152 122.0195 108.9044 111.4173 107.2551 112.8032 107.1998 109.0262 107.4977 111.481 108.6774 110.9115 109.2657 108.9551 108.9688 104.5604 106.4525 115.9211 109.0398 111.3867 122.0419 120.6051 117.3516 122.0395 116.4419 121.5085 118.912 122.2712 118.6685 114.1325 121.4667 124.4006 119.9565 118.0352 121.9205 115.3978 117.8386 126.6797 110.0928 110.8337 111.2979 107.2516 107.9027 109.333 109.5448 103.6331 106.86 112.7984 111.4681 112.0498 111.0009 110.3831 110.0805 108.7345 108.4119 108.1544 120.5265 117.6832 121.7749 119.3339 124.2196 116.3783 120.589 117.4534 121.9214 110.2081 110.7056 109.8698 108.5243 108.7744 108.7109 110.2534 109.9531 110.755 108.7583 109.0868 107.9769 124.448 120.1778 115.2578 120.8261 120.0292 118.9056 116.3856 114.4949 129.0712 120.4698 119.5325 119.997 120.6187 119.3721 119.9962 120.328 119.6596 120.0122 120.091 119.7491 120.159 119.5729 120.1977 120.2287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D152 D153 D154 10 10 10 8 8 16 16 13 13 13 42 42 42 25 25 12 12 8 8 8 15 15 15 31 31 31 7 7 7 15 15 15 31 31 31 7 7 7 8 8 8 31 31 31 3 3 6 6 32 32 1 1 1 6 6 6 33 33 33 7 7 12 12 7 7 10 10 1 1 9 9 10 10 18 18 10 10 13 13 4 4 9 9 2 2 11 11 12 12 13 13 2 2 21 21 22 22 2 2 2 20 20 20 22 22 22 2 2 2 20 20 20 21 21 21 11 11 40 40 14 14 24 24 14 14 23 23 19 19 49 49 19 19 27 27 19 19 26 26 24 24 50 50 24 24 51 51 26 26 52 52 27 27 53 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 8 8 8 10 10 13 13 16 16 16 7 7 7 12 12 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 18 18 18 18 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 6 17 33 9 11 11 14 20 21 22 6 9 32 9 14 5 23 3 9 32 3 9 32 3 9 32 1 17 33 1 17 33 1 17 33 34 35 36 34 35 36 34 35 36 10 12 10 12 10 12 37 38 39 37 38 39 37 38 39 1 11 1 11 4 14 4 14 13 18 13 18 2 14 2 14 20 40 20 40 13 19 13 19 12 19 12 19 23 24 23 24 18 41 18 41 18 41 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 16 41 16 41 25 49 25 49 26 27 26 27 4 5 4 5 28 50 28 50 29 51 29 51 30 52 30 52 30 53 30 53 29 54 29 54 28 54 28 -46.6218 -171.1528 70.842 12.2793 -168.8619 -23.78 159.5607 39.5913 160.202 -81.2986 170.5579 -67.6905 52.4094 175.319 -4.5388 -175.9901 6.3046 75.4628 -46.6433 -166.7698 -49.5934 -171.6995 68.174 -168.8368 69.0572 -51.0693 63.6966 -178.7464 -52.1164 -172.0619 -54.5049 72.1251 -52.0394 65.5175 -167.8524 -53.1024 65.3927 -172.7011 -175.9522 -57.4572 64.4491 65.0816 -176.4234 -54.5171 -106.38 74.0626 13.3727 -166.1847 133.6839 -45.8734 68.7251 -170.6343 -51.3112 -51.2517 69.389 -171.288 -176.6938 -56.0532 63.2699 5.1833 -173.6182 -175.2456 5.9529 -2.3152 177.5379 178.1072 -2.0397 177.8887 2.3754 -3.246 -178.7593 179.8254 -3.6487 -4.498 172.0279 -170.1754 11.226 14.3009 -164.2977 175.5246 -1.3686 -4.3182 178.7886 -176.2628 0.3113 7.1473 -176.2786 5.1112 -171.7733 -171.3888 11.7267 -30.1688 151.9778 -145.0367 37.11 87.8863 -89.9671 55.1864 -64.8833 175.0336 173.5692 53.4995 -66.5836 -59.6627 -179.7324 60.1845 -57.8228 -177.7314 63.0126 -177.4803 62.6111 -56.6448 55.0369 -64.8717 175.8723 5.0824 -177.162 -176.3773 1.3783 -3.1625 -179.0499 173.9621 -1.9253 56.3219 -129.3575 -120.6464 53.6741 -2.4427 -179.7947 173.6265 -3.7254 174.5277 -5.1772 0.1443 -179.5606 -175.5492 5.7636 -1.12 -179.8072 0.7009 -179.1728 -179.5956 0.5307 1.253 -179.1011 179.932 -0.4221 -0.575 179.7092 179.2983 -0.4176 -0.3966 179.3192 179.959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.00024 0.01432 -0.04523 0.03965 0.02399 0.00009 -0.02342 -0.01009 0.00016 -0.00003 -0.00762 0.00766 0.00183 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 1.6131 -6.5824 0.5036 6.7959 -155.2122 -193.3991 -169.0850 1.3082 -3.1172 -1.1595 17.3533 -20.8337 3.4804 1.3082 -3.1172 -1.1595 41.4027 -162.4452 -5.3147 31.4663 -38.6540 17.4944 28.7069 19.5596 -11.2252 -12.5239 -10323.4972 -5288.5620 -666.8905 104.3827 -91.0252 23.8521 -34.4036 -7.9817 -0.9716 -2704.6071 -1879.0682 -917.1231 49.1204 11.8919 21.0957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.2644999999997 AuxInfo=1/0/N:15,17,21,22,30,28,29,26,27,18,20,23,6,8,24,11,19,25,14,9,7,10,13,12,16,5,3,1,4,2/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,26.1/rA:54OOOOO1CCCC3C3C3C3C3C3CCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s7;s1s9;s10;s4s9;s2s11;s12s13;s6;s2;s8;s11;s14;s16s18;s16;s16;s19;s19;s4s5s23;s24;s24;s26;s27;s28s29;s6;s7;s8;s15;s15;s15;s17;s17;s17;s18;s20;s3;s21;s21;s21;s22;s22;s22;s23;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2437875 0.1165133 0.0843094 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= 335 335 337 337 337 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F 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= 21822 LenP2D= 66431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.03D-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= 334 334 334 334 334 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1340.85945160036 -1341.02870653200 -0.169254931641 -1341.07727785752 -0.048571325520 -1340.34574843026 0.731529427258 -1341.38196656470 -1.036218134434 -1341.41972848199 -0.037761917289 -1341.43070226690 -0.010973784912 -1341.43152282234 -0.000820555442 -1341.43165387062 -0.000131048285 -1341.43167598376 -0.000022113138 -1341.43167575794 0.000000225822 -1341.43198417126 -0.000308413317 -1341.43200457060 -0.000020399342 -1341.43200420712 0.000000363483 -1341.43200463480 -0.000000427688 -1341.43200464110 -0.000000006296 -1341.43200464189 -0.000000000793 -1341.43200464206 -0.000000000171 -1341.43200464222 -0.000000000156 -1341.43200464217 0.000000000053 -1341.43200464 20 1.336609786444e+03 -9.077369733107e+03 3.424849073681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 939524096 MDV= 939276043 LenX= 939276043 LenY= 939154498 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. 6.34638893e-01 -2.58971567e+00 1.98121580e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016369225 -0.019540126 0.003973592 0.001552445 0.020582711 -0.008158535 -0.023741883 -0.000166710 -0.023825967 -0.032240099 -0.015616089 -0.001460724 -0.019502237 0.037141526 0.001942148 0.002492041 0.005008871 -0.009693159 0.005335779 -0.002860475 0.021165897 -0.035351719 0.002852694 -0.000115297 -0.004948870 0.012701412 0.003959399 0.011688682 0.003703861 0.002532855 -0.002538891 -0.012646243 -0.002031056 -0.010391034 0.004634035 0.001064766 -0.009919746 -0.000648623 0.001790004 0.032558593 0.010601326 -0.000826355 -0.002638319 -0.002053580 -0.000457538 0.018277683 -0.037530722 0.004871262 0.003047894 -0.004609971 0.001293180 -0.013747995 0.012616839 0.000546402 -0.010401454 -0.025613128 -0.000837269 0.009113066 -0.010696006 -0.001133742 0.005576264 0.003342963 -0.007721330 0.001157486 0.004173261 0.009992316 -0.016596806 0.029283928 0.002010053 -0.016795363 -0.010611828 -0.000234064 0.047958983 -0.012791294 -0.001272783 0.002152341 0.000921122 -0.013572375 0.002981632 -0.000477691 0.013718259 0.004838316 -0.000459548 -0.009603634 0.005413976 -0.001629182 0.009151172 0.013112032 -0.004990296 -0.000625028 0.002746388 -0.002767166 0.005209256 0.002795009 0.004059870 0.008671968 0.001863060 0.007412596 -0.006215202 0.000793809 0.005923884 0.001510662 0.000383486 0.002696444 -0.005197674 -0.004411701 -0.003860169 0.002975727 -0.000979801 0.000175360 0.006857063 -0.003945496 0.003103285 -0.002021012 0.001445782 -0.004084353 -0.004456493 -0.007561512 0.000744512 -0.000408962 0.006587063 -0.005394267 -0.000638897 0.010456412 0.011273014 -0.004992960 0.004460971 0.003189432 0.003289821 -0.003801549 -0.000475150 -0.004320917 -0.000616721 -0.005171056 0.002347831 0.006252147 0.002408231 -0.002161402 -0.000170069 -0.005781413 -0.000148870 -0.006039383 0.000194311 0.003146051 0.001560535 0.002477546 0.000047995 -0.004862003 0.001243787 -0.003382898 -0.004679366 0.001105822 0.003881928 0.002990091 -0.000340551 -0.005960838 0.003385560 -0.000791031 0.005769891 0.006535266 -0.001965977 -0.000244517 0.047958983 0.010719565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1341.46125057433 -1341.46127555353 -0.000024979201 -1341.46127451124 0.000001042288 -1341.46127171109 0.000002800156 -1341.46117332169 0.000098389391 -1341.46118675818 -0.000013436487 -1341.46117974619 0.000007011989 -1341.46118715152 -0.000007405322 -1341.46118750198 -0.000000350469 -1341.46118750330 -0.000000001311 -1341.46118750370 -0.000000000406 -1341.46118750373 -0.000000000029 -1341.46118750382 -0.000000000089 -1341.46118750 13 1.334900592087e+03 -9.004178837035e+03 3.389566864551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 939524096 MDV= 939276043 LenX= 939276043 LenY= 939154498 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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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13224 0.85940 0.94050 0.89450 0.98840 1.18956 1.28859 0.14110 0.34505 0.44370 1.13223 0.85938 0.93766 0.91457 1.12356 1.05215 1.29211 0.28370 0.21337 0.45034 1.13226 0.85952 0.93869 0.91175 1.15884 1.22544 1.08687 0.40065 0.41065 0.32094 1.13226 0.85938 0.94351 0.88379 1.20760 1.01727 1.23941 0.32869 0.16150 0.45964 1.13249 0.85917 0.97608 0.84672 1.31193 1.06061 1.01983 0.42698 0.19546 0.36574 1.17426 0.81406 0.72281 0.56228 0.87512 0.86872 0.90322 0.02160 0.03053 0.11625 1.17433 0.81394 0.73363 0.62637 0.88538 0.90868 0.79534 0.07668 0.19158 0.04794 1.17438 0.81400 0.74587 0.53765 0.73733 0.88036 0.95191 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 1.13236 0.85930 0.94634 0.91262 0.97793 1.16674 1.27670 0.17885 0.34984 0.45073 1.13237 0.85926 0.94492 0.93272 1.11323 1.03157 1.27219 0.29523 0.24486 0.45531 1.13236 0.85945 0.94252 0.93081 1.20361 1.09861 1.13140 0.45184 0.32491 0.39277 1.13237 0.85928 0.94844 0.90629 1.18782 1.01281 1.22493 0.36311 0.18065 0.45662 1.13254 0.85913 0.97893 0.85595 1.28720 1.05305 1.03226 0.41680 0.21985 0.36728 1.17429 0.81407 0.72253 0.57267 0.87028 0.87158 0.89049 0.02473 0.04560 0.10676 1.17441 0.81393 0.73133 0.65895 0.87856 0.86471 0.81131 0.08059 0.15494 0.08967 1.17450 0.81396 0.74796 0.56043 0.71371 0.86577 0.94473 0.00552 0.05484 0.12047 1.17418 0.81381 0.73769 0.39565 0.90450 0.89817 0.85323 -0.10637 -0.12776 0.26086 1.17439 0.81363 0.76574 0.40909 0.83645 0.90965 0.79789 -0.05029 0.23228 0.18156 1.17418 0.81387 0.73813 0.46057 0.89818 0.91435 0.84974 -0.31679 -0.07022 0.24634 1.17440 0.81359 0.76232 0.43701 0.97067 0.75607 0.80916 0.10677 -0.00253 0.19357 1.17440 0.81359 0.76351 0.41253 0.82147 0.91017 0.80466 0.06744 0.05568 0.18449 1.17418 0.81379 0.73450 0.49306 0.89631 0.89956 0.86082 -0.13449 -0.09625 0.26392 1.17422 0.81431 0.72254 0.72466 0.86558 0.91202 0.93774 0.16408 0.18805 0.25720 1.17457 0.81383 0.75231 0.50854 0.91868 0.66185 0.89506 0.01296 -0.00009 0.02396 1.17420 0.81429 0.72464 0.70934 0.89980 0.89508 0.93207 0.18712 0.17724 0.23732 1.17436 0.81400 0.75090 0.53702 0.94409 0.89549 0.78012 0.13385 0.09746 0.23212 1.17443 0.81372 0.75770 0.46152 0.91517 0.92381 0.73241 -0.20096 -0.10193 0.21636 1.17439 0.81406 0.74915 0.52210 0.88902 0.91916 0.79354 -0.03756 0.17224 0.21877 1.17423 0.81426 0.72657 0.71029 0.87468 0.92073 0.92336 0.15610 0.19365 0.22104 1.17425 0.81425 0.72722 0.69388 0.93617 0.92597 0.84976 0.23991 0.22103 0.12021 1.17429 0.81399 0.74460 0.57503 0.90765 0.92372 0.81514 0.20088 0.07604 0.25236 1.17435 0.81380 0.75199 0.48008 0.88946 0.81522 0.89638 -0.13246 0.13505 -0.16774 1.17462 0.81384 0.80039 0.23723 0.84206 0.83986 0.76649 0.18878 0.04976 0.16647 1.17440 0.81393 0.75502 0.55765 0.93252 0.77452 0.89714 0.11146 0.19741 0.15414 1.17439 0.81400 0.75159 0.56255 0.91161 0.79205 0.90757 0.04336 0.23988 0.21351 1.17441 0.81413 0.75435 0.52763 0.91165 0.78665 0.90866 -0.02064 0.23941 0.14443 1.17441 0.81414 0.75395 0.52990 0.92262 0.78375 0.89903 0.08154 0.20221 0.07357 1.17443 0.81416 0.75520 0.53954 0.93392 0.78054 0.88527 0.13402 0.21059 0.01777 0.51232 0.25038 0.51386 0.23411 0.51259 0.23322 0.51008 0.27076 0.50728 0.24305 0.51304 0.26940 0.50905 0.26725 0.50914 0.26351 0.50809 0.25773 0.51184 0.21514 0.51332 0.25320 0.48116 0.14663 0.50775 0.24818 0.50897 0.25953 0.50864 0.28656 0.50823 0.25694 0.50798 0.27370 0.50974 0.24977 0.50882 0.22205 0.51609 0.23592 0.51523 0.23453 0.51599 0.25517 0.51582 0.25583 0.51577 0.25313 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.251423 -0.281648 -0.468280 -0.272325 -0.202984 -0.093011 -0.258416 -0.001888 0.196035 -0.070389 0.291664 -0.021031 -0.007939 0.094609 -0.760392 0.238323 -0.751096 -0.359403 0.307775 -0.214867 -0.714919 -0.702657 -0.483712 0.343880 0.120504 -0.368189 -0.410500 -0.240680 -0.235119 -0.245435 0.237304 0.252031 0.254189 0.219163 0.249671 0.217556 0.223701 0.227343 0.234181 0.273015 0.233483 0.372210 0.244070 0.231499 0.204806 0.234825 0.218324 0.240490 0.269134 0.247992 0.250242 0.228837 0.228347 0.231102 0.00000 6.40605917e-01 -2.48997421e+00 7.37255835e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6283 -6.3289 0.1874 6.5377 -150.8662 -189.9803 -171.7695 2.1931 -1.3125 -1.5408 20.0058 -19.1083 -0.8975 2.1931 -1.3125 -1.5408 42.0481 -141.9098 -9.8331 36.3823 -21.7824 14.2842 19.4029 7.4151 -26.8540 4.0522 -10259.1913 -5353.1264 -773.4157 164.9949 17.5898 -41.8268 -270.0364 27.8245 -125.4948 -2708.1058 -1927.1509 -970.8397 77.5545 73.4990 4.4147 0 -1341.4611875 6.258E-9 9.456E-6 14.8738053,-14.2065709,-0.6672343,1.6305498,-0.9758141,-1.1455668 C01 [X(C25H24O5)] 0.6406059 -2.4899742 0.0737256 @ 0.000038554 -0.000021669 0.000025745 -0.000001302 0.000016222 -0.000010940 0.000002354 -0.000001056 0.000010280 0.000004161 -0.000003640 0.000009766 0.000008526 -0.000028981 -0.000009425 0.000011155 -0.000007968 -0.000001008 -0.000008946 0.000008445 -0.000011784 -0.000044397 0.000034549 -0.000005516 0.000003858 -0.000009763 0.000002960 -0.000016832 -0.000012081 -0.000013017 0.000013389 0.000024757 0.000002771 0.000006289 0.000005256 -0.000009733 0.000002939 -0.000007672 0.000002412 -0.000014610 -0.000002293 -0.000000498 0.000000138 0.000004664 0.000002687 -0.000017169 -0.000022573 0.000006825 0.000005788 0.000003898 -0.000004798 -0.000004743 -0.000010706 -0.000003823 0.000001746 0.000003276 -0.000008329 0.000013125 0.000015352 -0.000000476 0.000000229 0.000001364 0.000000488 0.000003474 -0.000003744 -0.000010817 0.000000708 -0.000016517 0.000004496 0.000012204 0.000008366 0.000011747 -0.000014244 0.000036598 0.000009984 -0.000003768 0.000000574 0.000000474 -0.000010972 0.000000285 -0.000006268 -0.000004471 0.000002210 -0.000003205 0.000004460 -0.000001676 -0.000005631 -0.000000255 -0.000001408 0.000004233 -0.000001416 -0.000001019 -0.000000955 -0.000002094 -0.000002190 0.000005395 0.000003838 -0.000004615 0.000001791 0.000000245 -0.000002987 0.000000802 -0.000001111 -0.000001254 0.000003946 0.000000151 -0.000001564 0.000001828 0.000000157 -0.000002282 -0.000000064 0.000000232 -0.000001182 0.000002788 -0.000000753 0.000000033 0.000001450 0.000002960 -0.000000438 -0.000001005 -0.000004305 -0.000000934 0.000001284 0.000003092 -0.000002719 0.000003384 0.000000738 -0.000001193 -0.000002530 -0.000000220 0.000001401 -0.000001803 -0.000000066 0.000000536 -0.000004098 -0.000000263 0.000001034 -0.000001160 0.000001755 0.000001768 -0.000000206 0.000001658 0.000000535 0.000001557 0.000001692 0.000000136 0.000002196 0.000002735 -0.000000829 0.000000384 0.000002648 0.000000294 -0.000001829 -0.000000450 0.000002469 -0.000000387 -0.000001236 -0.000000969 -0.000000808 -0.000001374 0.000001897 -0.000001562 380.2644999999997 AuxInfo=1/0/N:15,17,21,22,30,28,29,26,27,18,20,23,6,8,24,11,19,25,14,9,7,10,13,12,16,5,3,1,4,2/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,26.1/rA:54OOOOO1CCCC3C3C3C3C3C3CCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s7;s1s9;s10;s4s9;s2s11;s12s13;s6;s2;s8;s11;s14;s16s18;s16;s16;s19;s19;s4s5s23;s24;s24;s26;s27;s28s29;s6;s7;s8;s15;s15;s15;s17;s17;s17;s18;s20;s3;s21;s21;s21;s22;s22;s22;s23;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000072978 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C25H24O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 380.2644999999997 0 1 AuxInfo=1/0/N:15,17,21,22,30,28,29,26,27,18,20,23,6,8,24,11,19,25,14,9,7,10,13,12,16,5,3,1,4,2/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,26.1/rA:54OOOOO1CCCC3C3C3C3C3C3CCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s7;s1s9;s10;s4s9;s2s11;s12s13;s6;s2;s8;s11;s14;s16s18;s16;s16;s19;s19;s4s5s23;s24;s24;s26;s27;s28s29;s6;s7;s8;s15;s15;s15;s17;s17;s17;s18;s20;s3;s21;s21;s21;s22;s22;s22;s23;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8110.inp" -scrdir="/scratch/" chk=000072978-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000072978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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| 0.000199 0.000046 0.045755 0.011076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.140358e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2938.2501946722 348 816 348 107 107 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 C25H24O5 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 0 380.2644999999997 AuxInfo=1/0/N:15,17,21,22,30,28,29,26,27,18,20,23,6,8,24,11,19,25,14,9,7,10,13,12,16,5,3,1,4,2/E:(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,24.3,26.1/rA:54OOOOO1CCCC3C3C3C3C3C3CCCC3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s6;s1s6;s7;s1s9;s10;s4s9;s2s11;s12s13;s6;s2;s8;s11;s14;s16s18;s16;s16;s19;s19;s4s5s23;s24;s24;s26;s27;s28s29;s6;s7;s8;s15;s15;s15;s17;s17;s17;s18;s20;s3;s21;s21;s21;s22;s22;s22;s23;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2437875 0.1165133 0.0843094 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= 21822 LenP2D= 66431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 1.03D-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= 334 334 334 335 335 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1340.92452085676 -1341.07463464122 -0.150113784457 -1341.07514268795 -0.000508046733 -1340.56074648252 0.514396205431 -1341.42589435984 -0.865147877324 -1341.44441011315 -0.018515753302 -1341.45966605796 -0.015255944817 -1341.46106886733 -0.001402809368 -1341.46114409085 -0.000075223521 -1341.46117209254 -0.000028001688 -1341.46117931684 -0.000007224294 -1341.46119632024 -0.000017003409 -1341.46118531626 0.000011003986 -1341.46119719714 -0.000011880878 -1341.46119777752 -0.000000580380 -1341.46119778052 -0.000000003000 -1341.46119778085 -0.000000000337 -1341.46119778088 -0.000000000033 -1341.46119778089 -0.000000000005 -1341.46119778 19 1.334900529980e+03 -9.004178924369e+03 3.389567001937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386722 IEndB= 386722 NGot= 939524096 MDV= 939275467 LenX= 939275467 LenY= 939153922 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= 939523204 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= 710000000 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= 2.58D-14 1.00D-09 XBig12= 1.16D+03 2.32D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.58D-14 1.00D-09 XBig12= 3.73D+02 2.40D+00. 162 vectors produced by pass 2 Test12= 2.58D-14 1.00D-09 XBig12= 1.56D+00 7.44D-02. 162 vectors produced by pass 3 Test12= 2.58D-14 1.00D-09 XBig12= 8.02D-04 1.15D-03. 115 vectors produced by pass 4 Test12= 2.58D-14 1.00D-09 XBig12= 1.35D-07 3.79D-05. 17 vectors produced by pass 5 Test12= 2.58D-14 1.00D-09 XBig12= 1.72D-11 2.30D-07. 3 vectors produced by pass 6 Test12= 2.58D-14 1.00D-09 XBig12= 1.13D-14 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 783 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.272 -9.999 344.308 5.267 20.446 181.674 694.135 -34.270 769.225 20.621 77.671 342.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14348.900S Wed Jun 7 13:24:12 2017 -18.82207 -18.80190 -18.79947 -18.75422 -18.75314 -10.02757 -9.98920 -9.98653 -9.98438 -9.98256 -9.96405 -9.95895 -9.95375 -9.93779 -9.92729 -9.92449 -9.91990 -9.91841 -9.91625 -9.91539 -9.91390 -9.91360 -9.91313 -9.91278 -9.91273 -9.91222 -9.89628 -9.89597 -9.89504 -9.88518 -1.01173 -0.98069 -0.97747 -0.94414 -0.92041 -0.80346 -0.78968 -0.76398 -0.75379 -0.74960 -0.72590 -0.70224 -0.68406 -0.68121 -0.66590 -0.66303 -0.63503 -0.62350 -0.60272 -0.59682 -0.57593 -0.57460 -0.55623 -0.55056 -0.53867 -0.52901 -0.50310 -0.49045 -0.48025 -0.47300 -0.46748 -0.46215 -0.44340 -0.43754 -0.42617 -0.42266 -0.41811 -0.41279 -0.40874 -0.40413 -0.39492 -0.39107 -0.38218 -0.38119 -0.37966 -0.37627 -0.37000 -0.36489 -0.36297 -0.36020 -0.35301 -0.35180 -0.34438 -0.34300 -0.33898 -0.33457 -0.32997 -0.32481 -0.32283 -0.31812 -0.31671 -0.31467 -0.30927 -0.30566 -0.29635 -0.28904 -0.28363 -0.27629 -0.27038 -0.26003 -0.24237 -0.23260 -0.22990 -0.22296 -0.21678 -0.19604 -0.18962 -0.10066 -0.07247 -0.04513 -0.04233 -0.02690 -0.01139 0.03314 0.04387 0.04804 0.05021 0.07749 0.08028 0.08368 0.08925 0.09334 0.09862 0.10467 0.10661 0.11465 0.11720 0.12235 0.12324 0.12392 0.12474 0.13387 0.13544 0.13761 0.14200 0.14376 0.14497 0.15261 0.15551 0.15695 0.15967 0.16160 0.16426 0.16913 0.16975 0.17851 0.18084 0.18639 0.18829 0.19262 0.19456 0.19607 0.20168 0.20440 0.20677 0.20982 0.21291 0.21450 0.21839 0.22842 0.23936 0.24286 0.24748 0.25633 0.25806 0.26004 0.26391 0.26652 0.27152 0.27723 0.28347 0.28701 0.29002 0.29574 0.29838 0.30933 0.30978 0.31557 0.32127 0.32466 0.32920 0.33474 0.33638 0.33998 0.34988 0.35063 0.35284 0.35458 0.36109 0.36790 0.37023 0.37215 0.37484 0.37948 0.38100 0.38268 0.38742 0.39336 0.39886 0.40180 0.40568 0.40741 0.41088 0.41719 0.42202 0.42623 0.42920 0.43443 0.44231 0.44973 0.45418 0.46057 0.46272 0.47093 0.47648 0.47765 0.48322 0.48621 0.50092 0.50308 0.50965 0.51065 0.52108 0.52783 0.54445 0.55178 0.55434 0.57154 0.57421 0.58018 0.59055 0.59462 0.60759 0.61531 0.61839 0.62928 0.63432 0.64540 0.65065 0.65739 0.67085 0.67500 0.69198 0.69822 0.71249 0.73351 0.73426 0.75918 0.76873 0.77645 0.79567 0.80538 0.83205 0.83999 0.85559 0.86458 0.87256 0.88314 0.89636 0.89745 0.90233 0.91521 0.91980 0.92768 0.94370 0.95027 0.96367 0.97358 0.98314 0.98924 0.99979 1.00477 1.01679 1.02308 1.03318 1.03595 1.05200 1.05678 1.06621 1.07584 1.08159 1.08346 1.08660 1.09227 1.10377 1.11442 1.12327 1.12643 1.13045 1.14450 1.14672 1.15464 1.15726 1.16697 1.18854 1.20133 1.21750 1.23275 1.24392 1.24769 1.25947 1.26552 1.29143 1.29482 1.31711 1.32073 1.34156 1.36049 1.38079 1.38895 1.43987 1.47349 1.49858 1.68097 1.73584 1.76961 1.82730 1.86860 22.26998 22.41547 22.45385 22.48766 22.50656 22.52700 22.54469 22.55276 22.58440 22.58788 22.60374 22.62687 22.63121 22.63460 22.64193 22.65884 22.66177 22.67322 22.68374 22.71422 22.73135 22.76559 22.76830 22.77355 22.83227 41.51196 41.53321 41.55735 41.57076 41.59824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O O 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.251424 -0.281612 -0.468258 -0.272346 -0.203002 -0.092937 -0.258472 -0.002027 0.195940 -0.070198 0.291839 -0.021218 -0.008285 0.094743 -0.760346 0.238517 -0.751038 -0.359331 0.307845 -0.214986 -0.714922 -0.702685 -0.483768 0.343557 0.120517 -0.368249 -0.410277 -0.240640 -0.235112 -0.245390 0.237339 0.252024 0.254197 0.219152 0.249637 0.217539 0.223695 0.227335 0.234174 0.273003 0.233507 0.372190 0.244066 0.231489 0.204785 0.234826 0.218314 0.240497 0.269141 0.248140 0.250229 0.228852 0.228354 0.231081 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 O O O 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 -0.251424 -0.281612 -0.096067 -0.272346 -0.203002 0.144402 -0.006449 0.252170 0.195940 -0.070198 0.291839 -0.021218 -0.008285 0.094743 -0.074017 0.238517 -0.065834 -0.086328 0.307845 0.018521 -0.034582 -0.009048 -0.214628 0.343557 0.120517 -0.120109 -0.160048 -0.011788 -0.006758 -0.014309 0.00000 6.92919421e-01 -2.46538209e+00 2.39475214e-01 4.08271586e+02 -9.99898301e+00 3.44307507e+02 5.26718376e+00 2.04455166e+01 1.81674118e+02 -7.8379 -7.0908 -0.0007 -0.0007 -0.0005 2.4291 18.0047 37.4071 41.5109 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 17.6319 37.3817 41.4751 48.1788 64.8837 68.7480 76.9155 108.4574 114.3542 123.7860 133.8883 141.7713 185.0660 192.9404 204.0319 211.8268 218.0013 227.3759 234.9561 236.0188 242.9974 257.7545 269.9371 279.4984 289.0245 300.7907 333.3676 350.3928 367.9568 372.2204 379.8532 401.1068 404.0070 406.2675 439.1024 445.7595 474.3359 486.8475 522.8274 543.1772 545.3756 564.9889 598.7628 604.6015 621.0109 629.5091 639.1755 645.5646 657.8158 663.9275 685.7364 702.1656 714.1066 732.2213 743.4245 752.6123 771.0971 780.5172 803.0090 812.8112 825.5123 851.2246 863.3874 864.0641 898.1308 911.0898 919.6424 923.2285 937.1806 945.9067 966.9401 970.7872 972.6614 974.4746 988.2194 992.9560 993.1457 996.1423 1029.6001 1046.8930 1080.6714 1087.3302 1088.4396 1111.3136 1112.3731 1119.0279 1124.6131 1141.4303 1163.7857 1172.3686 1172.6355 1190.8232 1215.6740 1220.7311 1226.1627 1248.9057 1261.5851 1271.4573 1277.9668 1303.3197 1313.3128 1314.3554 1318.2075 1353.9660 1356.8635 1365.5102 1371.8458 1374.2328 1382.3846 1390.4230 1392.3526 1395.1861 1407.6551 1414.0425 1431.3321 1448.3996 1450.7421 1458.3046 1460.3506 1468.4924 1472.2005 1477.7753 1481.8755 1483.0965 1484.3068 1543.0052 1576.1123 1579.5214 1587.5508 1610.5305 1645.4913 1687.1464 2974.0759 2984.8653 2990.5524 2992.8973 2995.0096 2995.3084 3002.5501 3080.6787 3084.6202 3093.9212 3094.3786 3095.6626 3101.1365 3103.4134 3106.4048 3124.0356 3130.5416 3136.1810 3142.9888 3152.9959 3165.9990 3171.4452 3178.6066 3554.9037 5.0546 3.5284 4.7285 4.3632 4.2699 4.1247 4.2357 5.4017 5.0967 4.7076 5.6942 4.6746 1.0615 1.0228 2.3606 3.2872 4.9232 3.2141 3.2028 1.0958 4.3420 3.1947 4.4503 3.1707 2.1977 3.5786 4.4353 3.4378 4.5323 5.2709 3.5540 1.1601 2.8471 2.9921 4.0900 6.2691 4.2802 4.7894 5.4760 4.3813 4.9512 6.3665 5.2803 6.4135 6.7042 6.7318 4.6822 6.4343 5.3787 5.1851 3.4069 1.7952 4.7546 5.5751 5.9169 2.5646 2.1109 3.0716 5.4635 5.3613 3.3177 1.2556 1.6546 2.5938 2.8527 4.3947 1.6220 1.4302 1.8593 1.8772 2.8269 1.3708 1.7482 1.3846 5.7018 3.3773 1.4018 1.3755 2.1760 2.0764 1.8219 2.9680 3.5181 1.9063 2.0097 2.1567 2.5119 3.8232 1.7204 1.4944 1.2334 1.1166 1.4411 2.4065 2.3580 2.8306 1.7198 1.3761 1.5109 2.2909 1.6450 1.4418 1.3444 1.7246 2.0680 1.6979 1.2845 5.3536 5.9407 1.3360 1.3191 1.2239 2.9791 4.9913 2.3724 1.7623 1.5877 1.0513 1.0435 1.1061 1.0636 1.0548 1.0998 1.0632 2.3906 8.1451 10.9396 8.1909 7.3766 6.1322 7.7129 10.9347 1.0812 1.0346 1.0685 1.0510 1.0383 1.0356 1.0856 1.0992 1.0994 1.1013 1.1001 1.0993 1.0989 1.1000 1.1008 1.0846 1.0878 1.0875 1.0926 1.0965 1.1016 1.0981 1.0913 1.0661 0.0009 0.0029 0.0048 0.0060 0.0106 0.0115 0.0148 0.0374 0.0393 0.0425 0.0601 0.0554 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