Gaussian 09 GINC-KIMIK2133 CBGUSER 000071522 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.2295999999998 1 1 AuxInfo=1/0/N:10,24,25,20,22,21,23,7,8,16,18,17,19,5,6,9,11,14,15,12,13,4,3,2,1/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,22.4,23.1/rA:51OOO1N4CCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s9;s1s3;s2s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8391.inp" -scrdir="/scratch/" chk=000071522.chk nprocshared=8 mem=31GB #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 000071522 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 16 16 16 14 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 11 12 13 41 12 5 6 9 10 7 26 27 8 28 29 8 30 31 32 33 11 34 35 36 37 38 39 40 13 14 15 16 18 17 19 20 42 21 43 22 44 23 45 24 46 25 47 24 48 25 49 50 51 1.4215 1.3743 1.4422 0.9732 1.2252 1.5425 1.5424 1.521 1.5211 1.516 1.0939 1.0954 1.5158 1.0944 1.0955 1.5129 1.0936 1.0965 1.0936 1.0964 1.516 1.0968 1.0964 1.0938 1.095 1.0918 1.0932 1.093 1.5309 1.5306 1.5303 1.3758 1.3758 1.376 1.376 1.3949 1.0833 1.395 1.0852 1.395 1.084 1.3948 1.0849 1.3948 1.0861 1.3947 1.0862 1.3949 1.0862 1.3948 1.0862 1.086 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 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 11 13 5 5 5 6 6 9 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 8 8 30 6 6 6 7 7 32 4 4 4 11 11 34 4 4 4 36 36 37 1 1 1 9 9 39 1 1 3 2 2 2 12 12 14 13 13 16 13 13 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 41 6 9 10 9 10 10 7 26 27 26 27 27 8 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 9 39 40 39 40 40 3 13 13 12 14 15 14 15 15 16 18 18 17 19 19 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 25 47 47 24 48 48 25 49 49 22 50 50 23 51 51 116.0509 109.0199 105.7768 110.3363 110.566 110.5655 110.3366 109.2265 104.682 110.3246 108.7678 113.6658 108.7157 110.4451 104.6576 109.7489 108.3643 113.4258 110.9542 109.4874 103.0467 112.2192 110.3776 112.5181 110.5225 108.1281 103.0346 112.1386 110.4353 112.5164 110.5494 108.1394 109.2732 108.2961 108.2209 111.2294 111.8708 107.8374 108.628 108.1191 110.3661 110.052 111.4997 108.1191 109.5601 109.2745 105.3563 113.8835 112.3521 106.01 124.3092 110.787 124.8801 98.7165 110.233 109.6467 113.9912 112.6955 110.8923 118.5823 118.594 122.8237 118.5929 118.6103 122.7967 118.5882 123.0588 118.332 118.5992 122.5383 118.8578 118.5789 123.9773 117.4395 118.5918 123.2155 118.1864 120.0038 120.0149 119.9801 119.9991 120.0107 119.9899 120.0073 120.0353 119.9572 120.008 120.0177 119.9739 119.9981 120.0031 119.9988 120.0051 119.9996 119.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 41 41 41 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 1 1 1 3 3 3 2 2 12 12 15 15 2 2 12 12 14 14 13 13 18 18 13 13 16 16 13 13 19 19 13 13 17 17 14 14 42 42 15 15 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 49 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 12 12 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 9 39 40 3 13 12 14 15 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 11 34 35 11 34 35 11 34 35 36 37 38 36 37 38 36 37 38 8 30 31 8 30 31 8 30 31 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 1 39 40 1 39 40 1 39 40 2 14 15 2 14 15 16 18 16 18 16 18 17 19 17 19 17 19 20 42 20 42 22 44 22 44 21 43 21 43 23 45 23 45 24 46 24 46 25 47 25 47 24 48 24 48 25 49 25 49 22 50 22 50 23 51 23 51 20 50 20 50 21 51 21 51 -89.9936 35.4171 148.935 -0.0041 -178.3053 -56.8019 62.8618 -174.7846 13.2793 135.9321 -102.7838 132.8837 -104.4635 16.8206 -106.175 16.4778 137.7619 13.5627 135.6031 -104.8823 -105.8909 16.1495 135.6642 133.168 -104.7916 14.7231 58.7398 -62.5685 -179.2162 175.4037 54.0954 -62.5522 -62.9977 175.694 59.0464 -174.4093 66.1839 -51.8835 68.9262 -50.4806 -168.548 -52.8108 -172.2175 69.715 -35.1956 -156.4818 82.8364 -155.6504 83.0634 -37.6184 80.9037 -40.3825 -161.0643 -35.3748 -156.6097 82.7084 -154.9763 83.7888 -36.8931 81.2969 -39.938 -160.6199 44.0226 165.0003 -73.9806 165.1056 -73.9167 47.1024 -73.9077 47.07 168.0891 -178.4371 58.8493 -61.6956 -58.9247 178.3617 57.8169 61.7416 -60.972 178.4832 85.1111 -31.7094 -159.2426 -93.1784 150.0011 22.468 -178.3868 1.5962 -68.4599 111.523 59.9963 -120.0208 -31.959 148.017 -140.8472 39.1288 90.0012 -90.0229 179.9948 1.6919 0.0126 -178.2903 -179.9877 0.7922 -0.0055 -179.2256 179.9856 -0.8122 0.0108 179.213 -179.9821 0.9469 -0.0072 -179.0783 -0.0113 -179.6272 178.3729 -1.243 -0.0082 179.7933 -179.2402 0.5613 -0.003 -179.8539 179.2683 -0.5827 0.001 -179.7792 179.1193 -0.6609 0.0032 -179.9332 179.6193 -0.3171 0.0024 179.9007 -179.7991 0.0991 0.004 179.9404 179.855 -0.2085 0.0012 -179.8971 179.7816 -0.1167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 306 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 17347 LenP2D= 53239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 8.34D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00035 0.00220 0.00307 0.00347 0.00558 0.00629 0.00856 0.01039 0.01055 0.01548 0.01660 0.02086 0.02144 0.02151 0.02157 0.02160 0.02161 0.02164 0.02167 0.02177 0.02204 0.02214 0.02230 0.02292 0.02319 0.02349 0.02447 0.02570 0.02739 0.03022 0.03947 0.04210 0.04552 0.04739 0.04885 0.04954 0.05059 0.05216 0.05349 0.05461 0.05641 0.05674 0.05851 0.05918 0.06089 0.06321 0.06889 0.06968 0.07324 0.07626 0.08353 0.08418 0.08533 0.08802 0.08966 0.09237 0.10284 0.11200 0.12035 0.12423 0.13211 0.13993 0.15103 0.15185 0.15378 0.15939 0.15981 0.15996 0.15999 0.16011 0.16018 0.16059 0.16255 0.16296 0.16419 0.16827 0.17308 0.18375 0.19780 0.20469 0.21642 0.21904 0.21984 0.22009 0.22436 0.23221 0.23804 0.24039 0.25150 0.25646 0.26161 0.26994 0.28370 0.28830 0.29506 0.30006 0.30251 0.30497 0.31045 0.31891 0.32753 0.32826 0.33673 0.34035 0.34089 0.34108 0.34184 0.34234 0.34324 0.34330 0.34395 0.34419 0.34480 0.34528 0.34607 0.34862 0.34945 0.35250 0.35264 0.35267 0.35275 0.35280 0.35442 0.35502 0.35580 0.35916 0.35995 0.36250 0.38516 0.40494 0.41999 0.42814 0.43056 0.44007 0.44180 0.46105 0.46575 0.46954 0.47240 0.48789 0.49097 0.49817 0.50853 0.53084 0.67405 1.28503 RFO step: Lambda=-4.83752954D-09. 1 2 3 0.01227125 0.00009281 0.00000001 0.00005528 0.00000032 0.00000032 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 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 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2.35846 2.95556 2.96851 2.91329 2.89067 2.90363 2.07954 2.08267 2.90566 2.08014 2.08167 2.92378 2.08174 2.08797 2.08167 2.08789 2.93237 2.08400 2.08456 2.08056 2.08012 2.07725 2.08759 2.07794 2.93265 2.93318 2.91345 2.68159 2.67701 2.67949 2.67067 2.67154 2.07239 2.66603 2.06771 2.66906 2.06758 2.67102 2.06753 2.67111 2.07082 2.67297 2.06995 2.67191 2.06965 2.66942 2.06973 2.06951 2.06989 2.01009 1.90461 1.83292 1.94111 1.93399 1.91467 1.90953 1.92915 1.83757 1.89715 1.87342 2.00894 1.93169 1.90902 1.84474 1.89511 1.86298 2.00961 1.94134 1.90322 1.79251 1.93904 1.94532 1.97058 1.93882 1.87837 1.79676 1.93825 1.94633 1.96929 1.93474 1.87929 1.99369 1.85993 1.86378 1.93404 1.91530 1.89315 1.89713 1.89278 1.92451 1.92011 1.88987 1.93913 1.90651 1.90344 1.81691 1.95735 1.95728 1.91654 2.11224 1.93265 2.23663 1.90870 1.93611 1.84918 1.86369 1.91223 1.99346 2.13859 2.06151 2.08260 2.06381 2.13142 2.08781 2.09874 2.09858 2.08514 2.09717 2.08449 2.10083 2.09865 2.07797 2.10642 2.09584 2.10220 2.08498 2.09894 2.09077 2.09330 2.09778 2.09033 2.09504 2.10094 2.08752 2.09467 2.09965 2.08853 2.09497 2.08640 2.09862 2.09807 2.08811 2.09755 2.09749 -1.44475 0.70005 2.74488 0.00300 3.08741 -0.91077 1.14032 -2.97033 0.28132 2.44268 -1.77742 2.35118 -1.77065 0.29244 -1.77880 0.38256 2.44565 0.18594 2.35121 -1.88246 -1.90165 0.26362 2.31314 2.26254 -1.85538 0.19414 0.88855 -1.25314 3.00924 2.90859 0.76690 -1.25390 -1.26743 2.87407 0.85327 2.93131 0.84406 -1.28273 0.91843 -1.16881 2.98759 -1.19179 3.00415 0.87736 -0.63913 -2.75050 1.43789 -2.72783 1.44398 -0.65081 1.37990 -0.73148 -2.82627 -0.57830 -2.69024 1.49685 -2.66984 1.50140 -0.59470 1.43716 -0.67478 -2.77088 0.75350 2.84412 -1.32970 2.84310 -1.34946 0.75990 -1.32806 0.76256 2.87192 2.52003 0.40773 -1.75827 -1.66232 2.50856 0.34257 0.42799 -1.68432 2.43288 0.47411 -1.62197 2.49380 -2.72980 1.45731 -0.71010 -2.75099 0.42424 -0.67262 2.50260 1.44398 -1.66397 0.65972 -2.50027 -1.39749 1.72570 2.79614 -0.36385 -3.11932 -0.01860 -0.01175 3.08897 3.12119 -0.00223 0.01212 -3.11130 3.12404 -0.05734 0.00038 3.10218 -3.12234 0.03887 0.00060 -3.12137 0.00143 3.12303 -3.09960 0.02199 -0.00357 3.12937 -3.10500 0.02794 -0.00218 -3.13246 3.12094 -0.00934 0.00161 -3.13095 3.12378 -0.00878 0.00857 3.13559 -3.11300 0.01402 0.00575 3.13750 -3.12716 0.00459 -0.00821 -3.13523 3.12203 -0.00500 -0.00478 -3.13653 3.12775 -0.00400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.066323 0.012270 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -8.567294e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 11 12 13 41 12 5 6 9 10 7 26 27 8 28 29 8 30 31 32 33 11 34 35 36 37 38 39 40 13 14 15 16 18 17 19 20 42 21 43 22 44 23 45 24 46 25 47 24 48 25 49 50 51 1.4768 1.4193 1.4656 0.9928 1.2481 1.564 1.5709 1.5416 1.5297 1.5365 1.1005 1.1021 1.5376 1.1008 1.1016 1.5472 1.1016 1.1049 1.1016 1.1049 1.5517 1.1028 1.1031 1.101 1.1007 1.0992 1.1047 1.0996 1.5519 1.5522 1.542 1.419 1.4167 1.4178 1.4134 1.4138 1.0967 1.4109 1.0941 1.4123 1.0941 1.4134 1.0941 1.4134 1.0958 1.4144 1.0954 1.4139 1.0952 1.4127 1.0953 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 5 5 5 6 6 9 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 8 8 30 6 6 6 7 7 32 4 4 4 11 11 34 4 4 4 36 36 37 1 1 1 9 9 39 1 1 3 2 2 2 12 12 14 13 13 16 13 13 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 12 41 6 9 10 9 10 10 7 26 27 26 27 27 8 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 11 34 35 34 35 35 36 37 38 37 38 38 9 39 40 39 40 40 3 13 13 12 14 15 14 15 15 16 18 18 17 19 19 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 25 47 47 24 48 48 25 49 49 22 50 50 23 51 51 115.1697 109.1293 105.0173 111.2184 110.8088 109.702 109.4051 110.5366 105.285 108.7008 107.3395 115.1017 110.6782 109.3784 105.6978 108.5825 106.739 115.1416 111.2301 109.0473 102.703 111.098 111.4591 112.9063 111.0882 107.6216 102.9478 111.0537 111.5153 112.8326 110.8512 107.6756 114.2306 106.5648 106.7877 110.8091 109.7451 108.4657 108.6971 108.4482 110.2669 110.0148 108.2809 111.1036 109.2533 109.056 104.0959 112.1489 112.1384 109.8044 121.0207 110.7457 128.1409 109.3688 110.8961 105.9837 106.8649 109.5153 114.1722 122.5877 118.0632 119.3215 118.3103 122.0507 119.6287 120.2488 120.2504 119.46 120.1471 119.4199 120.3943 120.2472 119.0571 120.6878 120.0835 120.4492 119.4576 120.262 119.7931 119.9351 120.2034 119.757 120.0379 120.3731 119.6082 120.0156 120.299 119.6659 120.033 119.5421 120.2413 120.2114 119.6375 120.1837 120.1763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 41 41 41 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 4 4 4 34 34 34 35 35 35 1 1 1 3 3 3 2 2 12 12 15 15 2 2 12 12 14 14 13 13 18 18 13 13 16 16 13 13 19 19 13 13 17 17 14 14 42 42 15 15 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 19 19 49 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 12 12 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 9 39 40 3 13 12 14 15 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 11 34 35 11 34 35 11 34 35 36 37 38 36 37 38 36 37 38 8 30 31 8 30 31 8 30 31 7 32 33 7 32 33 7 32 33 6 32 33 6 32 33 6 32 33 1 39 40 1 39 40 1 39 40 2 14 15 2 14 15 16 18 16 18 16 18 17 19 17 19 17 19 20 42 20 42 22 44 22 44 21 43 21 43 23 45 23 45 24 46 24 46 25 47 25 47 24 48 24 48 25 49 25 49 22 50 22 50 23 51 23 51 20 50 20 50 21 51 21 -82.7908 40.1077 157.2575 0.2793 177.0509 -52.3583 65.2474 -170.33 16.1337 139.9686 -101.8241 134.7269 -101.4382 16.7691 -101.8974 21.9374 140.1447 10.6365 134.6976 -107.8736 -108.9732 15.0879 132.5167 129.614 -106.325 11.1039 50.9225 -71.7824 172.4389 166.661 43.956 -71.8226 -72.6086 164.6865 48.9078 167.949 48.3583 -73.4979 52.6237 -66.967 171.1767 -68.2835 172.1258 50.2695 -36.6278 -157.6006 82.3788 -156.3026 82.7247 -37.2959 79.0547 -41.918 -161.9386 -33.1214 -154.1286 85.7743 -152.96 86.0328 -34.0642 82.3545 -38.6527 -158.7497 43.1694 162.9548 -76.1883 162.8941 -77.3205 43.5363 -76.0963 43.6891 164.5459 144.3694 23.3343 -100.7577 -95.2657 143.6991 19.6071 24.4977 -96.5375 139.3706 27.0216 -93.0866 142.7603 -156.4965 83.3953 -40.7578 -157.1769 24.747 -38.0536 143.8703 83.1905 -94.8856 36.7363 -144.4383 -81.1378 97.6876 159.0964 -22.0782 -178.7199 -1.057 -0.6671 176.9958 178.8262 -0.1587 0.6854 -178.2995 178.9007 -3.3528 0.046 177.7925 -178.7817 2.3602 0.0286 -178.8295 0.0835 178.9503 -177.5978 1.2689 -0.2332 179.2857 -177.9575 1.5613 -0.1206 -179.4804 178.8474 -0.5124 0.0837 -179.3903 178.9532 -0.5209 0.4846 179.6611 -178.3805 0.796 0.3438 179.7758 -179.1737 0.2584 -0.4668 -179.6435 178.8904 -0.2864 -0.2692 -179.7013 179.2029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:10,24,25,20,22,21,23,7,8,16,18,17,19,5,6,9,11,14,15,12,13,4,3,2,1/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,22.4,23.1/rA:51OOO1N4CCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s9;s1s3;s2s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3443966 0.1217799 0.1050456 -10.11241 -10.10848 -10.10765 -10.10363 -10.10241 -10.06787 -10.05652 -10.05620 -9.99317 -9.98358 -9.98180 -9.98118 -9.97912 -9.97876 -9.97767 -9.97117 -9.96671 -9.96381 -9.96360 -9.96323 -1.16142 -1.10083 -1.07262 -1.05378 -0.91985 -0.87748 -0.86958 -0.85869 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0.00000 0.00167 -0.00001 -0.00003 -0.00019 -0.00107 -0.00005 0.00000 -0.00029 -0.00008 -0.00002 -0.00041 0.00213 0.00147 0.00230 0.00081 -0.00269 0.00026 -0.00175 -0.00043 -0.00015 -0.00357 -0.00100 -0.00489 -0.00014 0.00036 -0.00012 -0.00082 -0.00083 0.00494 -0.00211 0.00589 0.00113 -0.00700 0.00506 -0.00319 -0.00335 0.00169 0.00230 0.00759 0.00496 -0.00732 0.00618 0.00531 -0.00677 0.00076 0.00377 0.02512 -0.00846 0.03462 -0.00663 -0.01210 -0.00046 0.03095 0.01986 0.04149 0.01324 -0.00201 -0.01738 0.02050 -0.02711 0.00357 0.01706 0.02350 0.00368 0.09913 0.02585 0.00157 0.04691 0.04045 -0.02352 0.06567 0.00402 0.08067 -0.07245 -0.09941 0.05192 0.01908 -0.00343 0.00344 -0.00125 0.00701 -0.00388 0.00208 0.00172 -0.00061 0.00193 0.00327 -0.00369 -0.00013 -0.00760 -0.00564 0.00205 -0.00105 0.01786 0.01599 0.00893 -0.00463 0.05537 -0.02131 0.05877 -0.03961 -0.17138 -0.20270 -0.07908 -0.09189 0.11771 0.27657 0.06351 0.37202 -0.10858 0.00212 -0.04734 0.10397 -0.09118 -0.29787 0.04585 0.19691 -0.51823 -0.42341 -0.03326 -0.08849 0.14193 0.02840 0.11668 0.37819 -0.15056 -0.13893 -0.20938 -0.06569 -0.52169 0.03548 0.21807 -0.60996 0.01349 -0.25411 -0.09404 0.05222 -0.41217 0.45541 0.02963 0.17810 -0.09183 0.12793 0.16103 0.02789 0.55184 0.21542 0.02791 -0.55577 0.60017 -0.24907 -0.05325 -0.24316 0.25248 0.31851 0.32263 -0.08663 -0.05974 0.88002 0.75345 0.04442 -0.03016 0.21832 -0.41924 1.25347 0.08400 -1.31773 -0.37150 -1.39694 0.31230 0.10454 0.98715 0.00589 0.97327 -0.35351 0.24650 -0.45144 0.02477 0.47639 -0.01809 -0.71208 -0.38111 -0.05623 -0.32009 0.48516 -0.66145 0.25276 0.16565 -0.00937 0.20509 -0.07657 0.40881 1.43596 -0.47660 -0.36784 -0.90422 -1.84351 -1.97277 -0.53628 -0.61815 -0.01960 1.08028 -1.61790 0.57678 -0.14506 -0.51338 0.00612 0.22404 0.04416 -0.32008 0.09384 -0.34176 -0.04910 -0.09191 0.17272 -0.06586 -0.14692 -0.11142 -0.27304 0.02648 -0.22784 0.17522 0.08578 0.10848 0.30988 -0.64707 -0.72244 -0.18167 0.05272 0.01261 -0.00507 -0.00104 0.16443 -0.12390 0.36487 0.33951 -0.02844 0.38235 0.08405 -0.02735 -0.10680 0.66869 1.16857 -0.33740 0.98508 -0.11171 -1.57632 -0.32982 -0.40104 0.69149 1.89607 -0.94131 -1.10973 0.65118 2.14922 -0.23526 -1.59010 0.23181 -1.03262 0.64568 0.27316 -0.43945 -1.40326 1.55381 -0.12414 0.07067 -0.08839 -0.05117 0.01001 -0.09011 -0.00323 -0.00815 0.00103 -0.00154 0.00900 -0.06674 0.06435 -0.01045 -0.01641 -0.02429 0.07547 -0.02458 -0.02270 -0.04236 -0.07606 -0.07058 -0.02384 -0.01833 -0.00099 -0.00379 -0.01258 -0.01081 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 -20.1494 -0.4273 -1.1804 20.1885 -35.4201 -131.6054 -129.4409 12.1769 1.5579 7.0269 63.4020 -32.7833 -30.6187 12.1769 1.5579 7.0269 -416.9975 47.9093 3.0920 0.8124 -80.9515 -16.8377 -19.0842 8.7825 -17.5844 22.5503 -6698.9783 -2709.0846 -1106.3029 -82.9598 185.4338 140.6603 20.3636 -0.7829 14.7534 -1875.6990 -1698.1224 -616.3125 80.4660 -50.4459 16.4754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:10,24,25,20,22,21,23,7,8,16,18,17,19,5,6,9,11,14,15,12,13,4,3,2,1/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,22.4,23.1/rA:51OOO1N4CCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s9;s1s3;s2s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3309013 0.1228047 0.1039976 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= 287 287 287 287 287 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 17332 LenP2D= 53102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 9.12D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 288 289 289 289 289 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1094.07165358809 -1094.07035558824 0.001297999850 -1094.38103441657 -0.310678828331 -1094.38085717498 0.000177241594 -1094.52268950561 -0.141832330637 -1094.53795254447 -0.015263038858 -1094.53853430312 -0.000581758651 -1094.53886801187 -0.000333708752 -1094.53887984796 -0.000011836087 -1094.53883961211 0.000040235847 -1094.53883954298 0.000000069136 -1094.53884035645 -0.000000813468 -1094.53884063731 -0.000000280869 -1094.53884066219 -0.000000024879 -1094.53884066334 -0.000000001143 -1094.53884066357 -0.000000000233 -1094.53884066363 -0.000000000064 -1094.53884066 17 1.090776411044e+03 -6.978273186619e+03 2.568163856964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896785. IVT= 296492 IEndB= 296492 NGot= 4160749568 MDV= 3113761696 LenX= 3113761696 LenY= 3113670051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.92740080e+00 -1.68106001e-01 -4.64414912e-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 8 8 8 7 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 1 1 0.002025107 0.025671668 0.001861895 0.023937327 -0.013193099 0.019824207 -0.018346670 -0.030999733 0.001732627 0.005265956 -0.006114215 0.003059209 -0.006048933 0.006822337 0.003374694 0.000529367 -0.001892812 -0.008655888 -0.012155443 -0.000977794 0.007166859 -0.002040709 0.006395953 -0.010759205 -0.002038131 -0.001370446 -0.002886246 -0.007187945 -0.002020187 -0.001566624 -0.010716547 -0.000290504 0.018321672 0.031895315 0.003606550 -0.023287041 -0.001535502 0.005113974 -0.006978841 -0.001653280 -0.041402069 0.017546881 -0.035852786 0.022456200 0.027087719 -0.007959321 0.009878640 -0.023339026 0.023294856 0.001776204 0.008775694 0.004648423 0.023214659 0.011123610 -0.000389745 -0.012881505 -0.022896091 -0.003985025 0.000400517 -0.012588956 0.011710727 -0.000241892 0.003322336 0.002074987 0.011790470 0.004326700 -0.003016003 -0.005631545 -0.011110441 0.000223772 0.013697127 -0.004396837 0.009114515 -0.008287345 -0.005871513 0.002540634 -0.001326725 0.003578011 0.004697557 0.001389018 0.001683950 0.004028581 -0.002054337 -0.001893731 -0.000300615 -0.004298538 0.000040321 -0.002149325 0.003421206 0.003187550 -0.005930346 -0.002785193 0.001071050 -0.002443000 -0.000396580 -0.004415427 0.001063491 0.005825515 -0.002844165 -0.000824583 0.004910734 -0.000247903 0.002642396 -0.004431873 -0.000578367 0.002750738 -0.003750090 -0.000529846 -0.003438651 -0.002236483 -0.000418141 0.003807667 -0.001202788 0.002457206 0.001058145 -0.009764309 -0.002383352 -0.003327720 0.006696037 0.000814125 -0.009290241 0.011269758 0.010092329 0.001522726 -0.008442530 -0.002540990 -0.003428218 0.003114076 0.005513973 0.002345002 -0.005728457 0.004951269 -0.006853642 -0.000195008 0.000848702 -0.000671833 0.001240802 -0.006613832 0.005703810 -0.000235633 0.002157127 0.001415649 0.005106171 0.003394176 -0.001322154 -0.003690327 -0.005107234 0.000349170 0.005951641 -0.002650101 0.004260448 -0.003907245 -0.002754093 0.041402069 0.010061543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1094.57614327136 -1094.57650260673 -0.000359335367 -1094.57650299054 -0.000000383806 -1094.57652190623 -0.000018915696 -1094.57651884189 0.000003064346 -1094.57652302570 -0.000004183813 -1094.57652297797 0.000000047724 -1094.57652309968 -0.000000121703 -1094.57652310078 -0.000000001105 -1094.57652310122 -0.000000000443 -1094.57652310136 -0.000000000140 -1094.57652310 11 1.089046666665e+03 -6.934492447003e+03 2.547461174263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896785. IVT= 296492 IEndB= 296492 NGot= 4160749568 MDV= 3113761696 LenX= 3113761696 LenY= 3113670051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.939260 -18.890675 -18.857334 -14.277487 -10.150527 -10.110768 -10.108858 -10.106375 -10.104893 -10.088300 -10.084645 -10.058011 -10.057582 -10.011606 -9.998173 -9.995748 -9.993732 -9.991986 -9.991163 -9.990418 -9.975748 -9.973521 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0.057472 0.062702 0.070877 0.071963 0.075454 0.079100 0.080245 0.083966 0.086153 0.089059 0.095052 0.100057 0.106949 0.112879 0.121407 0.127944 0.130475 0.134124 0.139003 0.146739 0.151538 0.154984 0.157872 0.165139 0.168874 0.177116 0.178247 0.188496 0.189847 0.195615 0.198531 0.201473 0.207117 0.208170 0.214588 0.222873 0.229836 0.233873 0.241121 0.244284 0.246621 0.254078 0.263601 0.267382 0.272821 0.275383 0.280135 0.281245 0.287020 0.291999 0.293907 0.298272 0.302844 0.304679 0.306541 0.319644 0.321670 0.324245 0.331936 0.337930 0.344207 0.346916 0.352172 0.354418 0.356502 0.364607 0.381699 0.382264 0.388629 0.393728 0.403981 0.421931 0.424448 0.433002 0.450453 0.459825 0.474843 0.486628 0.500687 0.505383 0.520592 0.536192 0.538976 0.551360 0.557613 0.559847 0.572994 0.576380 0.590176 0.603294 0.609303 0.630475 0.641523 0.649163 0.657917 0.671025 0.678323 0.692280 0.712729 0.726934 0.738136 0.749314 0.768226 0.773048 0.783621 0.796172 0.802590 0.814973 0.826010 0.834082 0.838619 0.844986 0.857625 0.863767 0.877832 0.883747 0.904831 0.910315 0.923128 0.930350 0.936195 0.957999 0.965613 0.980867 0.981913 0.990534 0.999710 1.008050 1.021865 1.026727 1.046085 1.059527 1.069594 1.077847 1.087326 1.101462 1.109817 1.132577 1.144236 1.176410 1.201252 1.221126 1.225531 1.238186 1.247612 1.300873 1.314804 1.329658 1.419129 1.442342 1.454037 1.622228 1.656612 1.733594 22.203486 22.287867 22.311195 22.363960 22.370127 22.396513 22.400297 22.455555 22.470487 22.475045 22.479324 22.491999 22.503397 22.506060 22.567758 22.597760 22.599054 22.618213 22.629616 22.695602 22.714328 31.307277 41.387864 41.449496 41.487473 29.115501 29.115821 29.116721 22.050004 15.955078 15.956918 15.958315 15.957419 15.957437 15.955751 15.957979 15.957131 15.957076 15.953959 15.954236 15.955642 15.954168 15.955841 15.955577 15.954536 15.954171 15.954341 15.955461 15.955847 15.955967 2.457088 1.763393 2.788577 2.492748 1.424492 1.546244 1.557191 1.511834 1.444436 1.621539 1.566799 1.609317 1.630096 1.606043 1.620453 1.660564 1.363395 1.508119 1.637732 1.304077 1.378202 1.418022 1.195170 1.485880 1.429986 1.254709 1.476713 1.386716 1.057608 1.174376 1.197782 1.724989 1.226947 1.301740 1.736615 1.414248 1.375708 1.354692 1.281332 1.449327 1.311290 1.364526 1.421904 1.314200 1.318528 1.416561 1.226099 1.398594 1.132675 1.520792 1.594692 1.762976 1.453623 1.425453 1.915479 1.449692 1.445817 1.671452 1.520907 1.598900 2.212088 1.969525 1.148197 1.641410 1.205646 1.176511 2.286404 1.900540 1.425203 1.470109 1.622494 1.529535 1.620489 1.816233 1.413873 1.523224 1.446610 1.253248 1.445788 1.295857 1.238091 1.313419 1.528562 1.466965 1.454175 1.453816 1.632934 1.426638 1.390919 1.427156 1.579018 1.390734 1.694787 1.727852 1.419557 1.380529 1.296526 1.466633 1.468231 1.293776 1.176905 1.565667 1.365811 1.436932 1.387437 1.391944 1.569701 1.389772 1.440707 1.669253 1.364841 1.892208 1.820232 1.393468 1.418821 1.495376 1.500305 1.509152 0.989737 1.721151 1.583579 1.497807 1.529040 1.505033 1.426122 1.597892 1.533852 1.435227 1.817884 1.485993 1.520810 1.444236 1.698386 1.665956 1.666268 1.521058 1.589635 1.559736 1.382661 1.663121 1.803453 1.620551 1.737445 1.780363 1.581732 2.375330 1.972290 1.769884 1.572243 1.739474 1.609910 1.779016 1.563076 1.631718 1.713702 1.989064 1.737201 2.010601 1.772822 2.047104 1.934968 1.898606 2.388253 2.085374 1.706961 2.107854 2.020927 1.969773 2.035420 2.145970 2.243661 1.851799 1.720898 1.913343 1.841072 2.142949 2.202423 2.217846 2.387670 2.660745 2.522892 2.023694 2.293216 3.236147 2.170833 1.959581 2.165693 1.994288 2.449444 2.348995 2.683769 2.589726 2.459493 2.697912 2.462870 2.613628 2.810803 2.813272 2.985134 2.816334 2.842437 2.774231 2.855969 2.907844 2.938196 2.919061 2.905221 2.909085 2.967602 2.869808 2.925722 2.968674 2.915201 2.909016 2.923034 2.869191 2.716457 3.006789 2.581169 2.847216 2.884720 2.858184 2.772900 2.869640 2.785047 2.703719 2.761301 2.755112 2.721481 2.731275 2.709693 2.766947 2.774025 2.687816 2.684844 2.641023 2.829185 2.710307 2.886375 2.876690 2.767027 2.929603 2.907999 2.915982 2.963053 3.334058 3.747698 3.591570 2.997086 5.124567 5.169151 5.310187 57.407780 57.401461 57.405793 57.411969 57.397008 57.408190 57.394273 57.387752 57.405227 57.399899 57.404341 57.406894 57.380204 57.396597 57.401714 57.397483 57.398831 57.395048 57.397059 57.383201 57.383200 80.069074 105.847424 105.840760 105.842372 1.089046666665D+03 PT36580.400S Thu Jun 8 13:40:21 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13230 0.85929 0.94517 0.89458 0.98200 1.20527 1.27027 0.12776 0.34185 0.46289 1.13231 0.85938 0.94357 0.93572 1.17506 1.28975 0.99014 0.40717 0.45395 0.24636 1.13250 0.85914 0.97715 0.84619 1.29804 1.07402 1.02115 0.40875 0.19615 0.35794 1.15948 0.83077 0.83244 0.77126 1.00137 0.99701 0.99346 0.17083 0.14152 0.17830 1.17434 0.81410 0.73952 0.63246 0.87293 0.87337 0.88608 0.09509 0.14826 0.13359 1.17436 0.81410 0.74158 0.62944 0.90462 0.96293 0.76058 0.15363 0.16525 0.06746 1.17420 0.81422 0.72455 0.62999 0.88894 0.95842 0.85596 0.08088 0.27895 0.04427 1.17420 0.81426 0.72615 0.61703 0.91082 0.89354 0.89849 0.17823 0.10984 0.10512 1.17434 0.81403 0.74181 0.63523 0.73458 0.96387 0.93796 0.02771 0.26545 0.12082 1.17428 0.81420 0.74060 0.71482 0.99108 0.73668 0.95568 0.20179 0.05706 0.20244 1.17423 0.81415 0.74092 0.62904 0.75075 0.98848 0.91574 0.03103 0.17609 0.10253 1.17458 0.81372 0.80567 0.27782 0.88646 0.85192 0.72768 0.06245 0.06026 0.20576 1.17437 0.81352 0.73247 0.70567 0.87027 0.93659 0.74548 0.11362 0.01700 0.00057 1.17431 0.81374 0.75411 0.36776 0.80453 0.89318 0.93244 0.16110 -0.15974 -0.20165 1.17428 0.81382 0.75373 0.34379 0.90832 0.83860 0.89068 -0.16994 -0.00272 -0.05386 1.17429 0.81396 0.75080 0.52482 0.78783 0.94246 0.92758 0.24938 0.12097 0.09256 1.17431 0.81398 0.75191 0.54434 0.91338 0.84321 0.89328 0.06214 0.19309 0.20981 1.17430 0.81401 0.74902 0.53707 0.78036 0.92541 0.94851 0.22924 0.04183 0.23428 1.17429 0.81397 0.75151 0.51359 0.93318 0.84310 0.88062 0.17054 0.15720 0.13453 1.17438 0.81408 0.75585 0.51784 0.76181 0.92320 0.94023 0.23254 -0.02824 0.16166 1.17438 0.81408 0.75638 0.51926 0.93803 0.82226 0.86399 0.15649 0.11509 0.06479 1.17438 0.81408 0.75655 0.52142 0.75673 0.94043 0.92530 0.22806 0.10231 0.01736 1.17437 0.81408 0.75451 0.52477 0.91429 0.83353 0.88068 -0.00836 0.19634 0.19313 1.17438 0.81412 0.75627 0.52897 0.76255 0.94565 0.91723 0.21986 0.11956 0.00772 1.17438 0.81411 0.75692 0.52667 0.92267 0.83353 0.86842 0.06987 0.18122 0.09172 0.51447 0.20149 0.51576 0.20682 0.51468 0.20130 0.51453 0.20750 0.51085 0.19586 0.51532 0.24172 0.51056 0.19488 0.51509 0.24140 0.51158 0.18892 0.51217 0.18341 0.50879 0.20307 0.51068 0.22353 0.51255 0.21638 0.51441 0.22356 0.52039 0.21447 0.49353 0.14843 0.52249 0.24745 0.51589 0.21272 0.51833 0.22594 0.52415 0.26466 0.52030 0.24073 0.51913 0.23805 0.51949 0.23563 0.52058 0.24473 0.51896 0.23452 0.51908 0.23673 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 O O O N 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 H H -0.221391 -0.433398 -0.171011 -0.076441 -0.369748 -0.373956 -0.450371 -0.427686 -0.415808 -0.588625 -0.322965 0.133675 -0.109565 0.460214 0.503300 -0.384648 -0.399442 -0.434037 -0.372548 -0.253371 -0.224739 -0.236619 -0.277344 -0.246316 -0.239505 0.284041 0.277420 0.284019 0.277968 0.293292 0.242960 0.294557 0.243506 0.299504 0.304416 0.288143 0.265788 0.271069 0.262025 0.265146 0.358041 0.230064 0.271397 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-0.02633 -0.02204 -0.01553 -0.00854 0.00035 0.00674 0.01312 0.01340 0.01624 0.01756 0.03109 0.03329 0.03983 0.04682 0.05041 0.05269 0.05631 0.05747 0.06270 0.07088 0.07196 0.07545 0.07910 0.08024 0.08397 0.08615 0.08906 0.09505 0.10006 0.10695 0.11288 0.12141 0.12794 0.13048 0.13412 0.13900 0.14674 0.15154 0.15498 0.15787 0.16514 0.16887 0.17712 0.17825 0.18850 0.18985 0.19562 0.19853 0.20147 0.20712 0.20817 0.21459 0.22287 0.22984 0.23387 0.24112 0.24428 0.24662 0.25408 0.26360 0.26738 0.27282 0.27538 0.28014 0.28124 0.28702 0.29200 0.29391 0.29827 0.30284 0.30468 0.30654 0.31964 0.32167 0.32425 0.33194 0.33793 0.34421 0.34692 0.35217 0.35442 0.35650 0.36461 0.38170 0.38226 0.38863 0.39373 0.40398 0.42193 0.42445 0.43300 0.45045 0.45983 0.47484 0.48663 0.50069 0.50538 0.52059 0.53619 0.53898 0.55136 0.55761 0.55985 0.57299 0.57638 0.59018 0.60329 0.60930 0.63047 0.64152 0.64916 0.65792 0.67103 0.67832 0.69228 0.71273 0.72693 0.73814 0.74931 0.76823 0.77305 0.78362 0.79617 0.80259 0.81497 0.82601 0.83408 0.83862 0.84499 0.85763 0.86377 0.87783 0.88375 0.90483 0.91031 0.92313 0.93035 0.93619 0.95800 0.96561 0.98087 0.98191 0.99053 0.99971 1.00805 1.02186 1.02673 1.04608 1.05953 1.06959 1.07785 1.08733 1.10146 1.10982 1.13258 1.14424 1.17641 1.20125 1.22113 1.22553 1.23819 1.24761 1.30087 1.31480 1.32966 1.41913 1.44234 1.45404 1.62223 1.65661 1.73359 22.20349 22.28787 22.31119 22.36396 22.37013 22.39651 22.40030 22.45556 22.47049 22.47504 22.47932 22.49200 22.50340 22.50606 22.56776 22.59776 22.59905 22.61821 22.62962 22.69560 22.71433 31.30728 41.38786 41.44950 41.48747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.93926 -18.89067 -18.85733 -14.27749 -10.15053 -10.11077 -10.10886 -10.10638 -10.10489 -10.08830 -10.08465 -10.05801 -10.05758 -10.01161 -9.99817 -9.99575 -9.99373 -9.99199 -9.99116 -9.99042 -9.97575 -9.97352 -9.97309 -9.97277 -9.97242 -1.14077 -1.07834 -1.06249 -1.03365 -0.90122 -0.87004 -0.85652 -0.84850 -0.84302 -0.80859 -0.79485 -0.76294 -0.75895 -0.75517 -0.74226 -0.71470 -0.70383 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 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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 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 1.13243 0.85924 0.95198 0.90186 0.99129 1.21761 1.19972 0.21596 0.42357 0.37145 1.13236 0.85936 0.94550 0.93647 1.18009 1.20085 1.05557 0.40099 0.39290 0.33080 1.13251 0.85913 0.97288 0.86774 1.25443 1.04340 1.08666 0.38635 0.28359 0.33875 1.15954 0.83074 0.83427 0.78064 0.99282 0.98644 0.98478 0.18961 0.16012 0.17415 1.17441 0.81412 0.74051 0.64735 0.84277 0.93284 0.83077 0.05728 0.21250 0.09235 1.17442 0.81411 0.74170 0.64433 0.82605 0.89237 0.88348 0.06675 0.19011 0.12720 1.17426 0.81425 0.72416 0.64471 0.86385 0.88289 0.92766 0.09226 0.08084 0.23014 1.17426 0.81428 0.72509 0.63519 0.87951 0.88828 0.90671 0.12512 0.08330 0.18754 1.17440 0.81405 0.74022 0.65103 0.84547 0.85516 0.91051 0.11848 0.11130 0.18186 1.17430 0.81420 0.73881 0.72853 0.94842 0.84623 0.87641 0.17571 0.13558 0.16961 1.17437 0.81417 0.74381 0.63674 0.70355 0.95092 0.94193 0.02824 0.14653 0.16303 1.17474 0.81363 0.81177 0.31771 0.88455 0.77453 0.74350 0.04934 0.11023 0.12343 1.17445 0.81358 0.73023 0.70541 0.85977 0.88152 0.78084 0.06149 0.08471 0.01403 1.17439 0.81381 0.74956 0.44112 0.83556 0.87020 0.87672 0.04928 -0.04937 -0.10518 1.17437 0.81386 0.75082 0.40441 0.82100 0.83802 0.93165 0.04751 0.00357 -0.19750 1.17436 0.81401 0.74831 0.55867 0.82349 0.91121 0.88796 0.26023 0.18381 0.06259 1.17438 0.81401 0.75332 0.54888 0.83048 0.84524 0.93745 0.15562 0.09597 0.19736 1.17439 0.81401 0.75213 0.56722 0.81245 0.87630 0.92255 0.18996 0.07074 0.21048 1.17438 0.81398 0.75244 0.56647 0.82816 0.86409 0.92383 0.13561 0.14490 0.16770 1.17441 0.81412 0.75417 0.53581 0.81387 0.88490 0.90564 0.19192 0.00431 0.16039 1.17441 0.81413 0.75546 0.53514 0.82374 0.85279 0.92802 0.13354 0.14212 0.06792 1.17442 0.81412 0.75660 0.54098 0.81324 0.90555 0.88225 0.18513 0.15276 -0.00388 1.17441 0.81412 0.75578 0.53147 0.82610 0.84431 0.93444 0.14789 0.09912 0.10972 1.17443 0.81414 0.75710 0.54644 0.80122 0.89822 0.90017 0.14164 0.10511 0.09435 1.17443 0.81414 0.75754 0.54398 0.83237 0.85954 0.90651 0.19408 0.17187 -0.02504 0.51149 0.20515 0.51436 0.22274 0.51227 0.20555 0.51268 0.21087 0.50744 0.20834 0.51079 0.24655 0.50756 0.20882 0.51100 0.24929 0.51237 0.20209 0.50811 0.18041 0.50765 0.22413 0.50888 0.22649 0.50286 0.18908 0.50795 0.25545 0.51279 0.21375 0.48062 0.15561 0.51556 0.22242 0.51270 0.22197 0.51012 0.20154 0.51593 0.23153 0.51542 0.25046 0.51490 0.24889 0.51383 0.24126 0.51495 0.24933 0.51403 0.24071 0.51456 0.24491 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 O O O N 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 H H -0.265093 -0.434898 -0.225445 -0.093111 -0.344888 -0.360519 -0.435027 -0.419297 -0.402478 -0.607800 -0.303277 0.196566 -0.106028 0.343906 0.412290 -0.424624 -0.352713 -0.390223 -0.371559 -0.239540 -0.227281 -0.221179 -0.237375 -0.232823 -0.229421 0.283362 0.262896 0.282176 0.276455 0.284216 0.242665 0.283622 0.239718 0.285537 0.311479 0.268217 0.264634 0.308061 0.236600 0.273456 0.363769 0.262022 0.265337 0.288336 0.252540 0.234115 0.236208 0.244909 0.235717 0.245260 0.240530 1.00000 -7.36354343e+00 4.87110172e-02 -1.28521230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -18.7163 0.1238 -0.3267 18.7195 -40.9056 -127.5856 -128.5069 3.8817 -5.8090 -5.6201 58.0937 -28.5862 -29.5075 3.8817 -5.8090 -5.6201 -436.6833 25.4219 7.1429 52.6497 -66.5571 5.2752 -8.4024 6.0200 -2.6537 -6.9218 -6958.4473 -2538.4524 -1473.6501 16.2858 84.0643 177.0600 313.5798 138.4581 351.1815 -1710.8436 -1736.6371 -614.1039 107.4450 39.6570 18.9313 0 -1094.5765231 7.599E-9 5.863E-6 43.1912759,-21.2531625,-21.9381133,2.8859822,-4.3188518,-4.1784046 C01 [X(C21H26N1O3)] -6.9238438 0.0602865 -0.1130509 @ 0.000013095 0.000004424 -0.000001985 -0.000000434 -0.000006483 0.000009409 -0.000001631 -0.000003441 -0.000009130 -0.000004931 -0.000006938 0.000003651 0.000013971 -0.000000152 -0.000010689 -0.000007685 0.000003401 0.000000670 -0.000009804 -0.000003660 0.000002248 0.000009402 0.000008171 -0.000000728 -0.000007351 0.000002928 0.000006181 -0.000004600 0.000002622 0.000003029 -0.000008243 -0.000008086 0.000007603 0.000010251 -0.000014963 0.000009768 0.000000580 0.000004994 -0.000019694 0.000005651 0.000001619 -0.000001874 -0.000010952 -0.000013249 0.000009822 0.000002554 -0.000000978 0.000012526 0.000002393 -0.000006402 -0.000010706 0.000001106 -0.000003113 0.000007126 -0.000002466 0.000008234 -0.000006060 0.000000545 0.000007412 0.000001794 -0.000001812 -0.000004417 -0.000002276 0.000003274 0.000003699 0.000008939 -0.000000913 -0.000001186 -0.000009843 0.000000425 0.000004598 0.000007307 0.000000686 -0.000002189 -0.000007732 -0.000001015 -0.000000561 -0.000004278 -0.000000866 -0.000000026 -0.000001438 0.000000995 0.000003198 0.000003921 -0.000000066 0.000011151 0.000000290 -0.000000176 0.000000879 -0.000001881 0.000001066 0.000006009 -0.000003148 -0.000002096 0.000003843 0.000002445 -0.000001784 0.000000734 0.000003416 -0.000003380 -0.000005988 0.000002790 0.000004110 0.000001386 0.000005170 -0.000000096 0.000003317 -0.000005228 -0.000001406 0.000005314 -0.000008058 0.000001650 0.000002755 -0.000004912 -0.000002368 -0.000003072 -0.000005299 0.000001231 -0.000005399 -0.000003558 0.000000989 -0.000005154 0.000004188 0.000001374 0.000004212 -0.000000473 -0.000001625 -0.000008601 -0.000000202 0.000001601 -0.000002453 0.000005943 -0.000002068 0.000004564 -0.000000616 0.000000549 0.000008673 0.000006547 -0.000001081 -0.000008967 -0.000009573 0.000001690 0.000000995 0.000009248 -0.000000505 0.000002126 -0.000005638 0.000002850 0.000007422 0.000011539 -0.000002682 -0.000003200 -0.000010550 314.2295999999998 AuxInfo=1/0/N:10,24,25,20,22,21,23,7,8,16,18,17,19,5,6,9,11,14,15,12,13,4,3,2,1/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,22.4,23.1/rA:51OOO1N4CCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s9;s1s3;s2s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000071522 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H26NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 1 1 AuxInfo=1/0/N:10,24,25,20,22,21,23,7,8,16,18,17,19,5,6,9,11,14,15,12,13,4,3,2,1/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,22.4,23.1/rA:51OOO1N4CCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s9;s1s3;s2s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27437.inp" -scrdir="/scratch/" chk=000071522-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 000071522 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 16 16 16 14 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000409 0.000073 0.083781 0.024246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.827701e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2203.4080254407 302 704 302 91 91 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 51 51 51 1.00e+00 60 F C21H26NO3(1+) 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 0 314.2295999999998 AuxInfo=1/0/N:10,24,25,20,22,21,23,7,8,16,18,17,19,5,6,9,11,14,15,12,13,4,3,2,1/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,22.4,23.1/rA:51OOO1N4CCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s4;s1s9;s1s3;s2s12;s13;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3309013 0.1228047 0.1039976 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= 20503 NPrTT= 103888 LenC2= 17332 LenP2D= 53102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 9.12D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 288 288 288 288 288 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1094.13991069591 -1094.08742922526 0.052481470650 -1094.42458953361 -0.337160308352 -1094.43503455209 -0.010445018475 -1094.57010948485 -0.135074932763 -1094.57502324481 -0.004913759958 -1094.57578719449 -0.000763949684 -1094.57610257503 -0.000315380538 -1094.57611689475 -0.000014319726 -1094.57643787130 -0.000320976545 -1094.57644283345 -0.000004962150 -1094.57644014564 0.000002687807 -1094.57644371492 -0.000003569281 -1094.57644383856 -0.000000123634 -1094.57644384171 -0.000000003148 -1094.57644384169 0.000000000014 -1094.57644384184 -0.000000000144 -1094.57644384191 -0.000000000070 -1094.57644384 18 1.089047123522e+03 -6.934492979297e+03 2.547461386492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 402653184 MDV= 402464939 LenX= 402464939 LenY= 402373294 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652368 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= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 3.81D+02 5.43D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.22D+02 2.52D+00. 153 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 4.28D-01 6.01D-02. 153 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.50D-04 9.37D-04. 90 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 2.88D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.26D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 1.48D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 710 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.355 -13.701 247.276 -5.122 -9.071 200.894 356.804 -21.671 437.933 3.084 -25.230 425.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10235.100S Thu Jun 8 14:24:16 2017 -18.93926 -18.89066 -18.85732 -14.27748 -10.15053 -10.11076 -10.10886 -10.10637 -10.10489 -10.08829 -10.08465 -10.05800 -10.05758 -10.01161 -9.99817 -9.99575 -9.99372 -9.99199 -9.99117 -9.99042 -9.97574 -9.97352 -9.97309 -9.97277 -9.97242 -1.14076 -1.07833 -1.06248 -1.03364 -0.90122 -0.87005 -0.85652 -0.84849 -0.84302 -0.80859 -0.79485 -0.76294 -0.75895 -0.75517 -0.74226 -0.71470 -0.70383 -0.69505 -0.65059 -0.63904 -0.63373 -0.63181 -0.62727 -0.61189 -0.60241 -0.59129 -0.58683 -0.57122 -0.56706 -0.55861 -0.55397 -0.54465 -0.53329 -0.52509 -0.52400 -0.51008 -0.50456 -0.50318 -0.49667 -0.48854 -0.48416 -0.48315 -0.47915 -0.47250 -0.47124 -0.46733 -0.46056 -0.45378 -0.45114 -0.44930 -0.44137 -0.43981 -0.41066 -0.40795 -0.39557 -0.39453 -0.38765 -0.38591 -0.37421 -0.36823 -0.35741 -0.32462 -0.31515 -0.30829 -0.29457 -0.29305 -0.17566 -0.14155 -0.13217 -0.12598 -0.11464 -0.10386 -0.10278 -0.10175 -0.09409 -0.08110 -0.07248 -0.05835 -0.04692 -0.04083 -0.03888 -0.02633 -0.02203 -0.01552 -0.00854 0.00036 0.00675 0.01312 0.01340 0.01624 0.01757 0.03110 0.03330 0.03984 0.04683 0.05042 0.05270 0.05631 0.05747 0.06270 0.07088 0.07196 0.07545 0.07910 0.08024 0.08397 0.08616 0.08905 0.09505 0.10006 0.10695 0.11289 0.12142 0.12795 0.13048 0.13416 0.13901 0.14674 0.15155 0.15501 0.15789 0.16515 0.16888 0.17710 0.17826 0.18850 0.18986 0.19562 0.19853 0.20152 0.20711 0.20819 0.21460 0.22288 0.22982 0.23388 0.24111 0.24431 0.24664 0.25410 0.26360 0.26738 0.27281 0.27538 0.28016 0.28125 0.28702 0.29201 0.29387 0.29830 0.30289 0.30467 0.30655 0.31965 0.32169 0.32425 0.33194 0.33794 0.34418 0.34692 0.35213 0.35441 0.35651 0.36463 0.38174 0.38226 0.38860 0.39373 0.40399 0.42193 0.42443 0.43303 0.45050 0.45989 0.47487 0.48664 0.50072 0.50541 0.52060 0.53618 0.53900 0.55141 0.55763 0.55985 0.57297 0.57638 0.59019 0.60328 0.60930 0.63049 0.64153 0.64915 0.65794 0.67103 0.67838 0.69230 0.71279 0.72693 0.73814 0.74932 0.76823 0.77306 0.78362 0.79618 0.80259 0.81498 0.82603 0.83409 0.83863 0.84498 0.85764 0.86376 0.87784 0.88376 0.90483 0.91031 0.92312 0.93037 0.93620 0.95800 0.96563 0.98085 0.98191 0.99051 0.99971 1.00805 1.02188 1.02673 1.04610 1.05953 1.06961 1.07785 1.08733 1.10145 1.10983 1.13258 1.14426 1.17641 1.20125 1.22113 1.22553 1.23819 1.24762 1.30087 1.31482 1.32969 1.41914 1.44236 1.45403 1.62222 1.65662 1.73358 22.20349 22.28787 22.31120 22.36396 22.37013 22.39652 22.40030 22.45556 22.47049 22.47505 22.47932 22.49200 22.50340 22.50606 22.56776 22.59776 22.59906 22.61822 22.62962 22.69560 22.71433 31.30729 41.38787 41.44951 41.48749 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 O O O N 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 H H -0.265029 -0.434933 -0.225439 -0.092961 -0.344890 -0.360632 -0.434884 -0.419216 -0.402482 -0.607780 -0.303323 0.196477 -0.105986 0.344096 0.412097 -0.424551 -0.352718 -0.390344 -0.371351 -0.239634 -0.227244 -0.221130 -0.237454 -0.232829 -0.229389 0.283365 0.262857 0.282191 0.276451 0.284175 0.242576 0.283598 0.239654 0.285503 0.311538 0.268226 0.264613 0.308056 0.236619 0.273462 0.363775 0.261927 0.265361 0.288375 0.252469 0.234134 0.236175 0.244910 0.235744 0.245265 0.240510 1.00000 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 O O O N C C C C C C C C C C C C C C C C C C C C C -0.265029 -0.071158 -0.225439 -0.092961 0.201332 0.198010 0.091867 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