Gaussian 09 GINC-KIMIK2035 CBGUSER 000246640 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.21339999999987 0 1 AuxInfo=1/0/N:7,8,9,20,21,16,18,17,19,12,14,13,15,4,6,10,11,2,3,5,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:45OCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1s2;s3;s3;s3;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32243.inp" -scrdir="/scratch/" chk=000246640.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 5 6 3 4 6 22 7 8 9 5 23 24 10 11 25 26 27 28 29 30 31 32 33 34 35 12 14 13 15 16 36 17 37 18 38 19 39 20 40 21 41 20 42 21 43 44 45 1.4615 1.4496 1.5567 1.5413 1.5379 1.1173 1.542 1.538 1.5414 1.5473 1.1016 1.1073 1.5222 1.5241 1.1033 1.1003 1.0945 1.0955 1.0941 1.0968 1.0959 1.0944 1.0942 1.0953 1.0946 1.4022 1.4019 1.4012 1.4026 1.3978 1.088 1.3975 1.0931 1.3972 1.093 1.3974 1.0883 1.3984 1.0881 1.3981 1.0883 1.3984 1.0884 1.3987 1.0881 1.0878 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 6 2 2 2 7 7 8 2 2 2 5 5 23 1 1 1 4 4 10 1 1 1 2 2 25 3 3 3 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 5 5 12 5 5 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 4 6 22 6 22 22 7 8 9 8 9 9 5 23 24 23 24 24 4 10 11 10 11 11 2 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 12 14 14 13 15 15 16 36 36 17 37 37 18 38 38 19 39 39 20 40 40 21 41 41 20 42 42 21 43 43 18 44 44 19 45 45 110.9925 114.4831 113.9213 107.7566 103.3508 108.3892 108.7051 108.687 111.6149 108.9034 109.3309 108.8921 109.3678 105.7194 111.2136 110.635 112.0712 110.6751 106.599 106.1812 106.5222 106.7756 113.7302 112.8159 110.2843 107.3022 106.1836 104.4916 113.5073 114.0052 110.5715 111.7555 111.0876 111.9869 107.1452 107.6479 106.9512 111.4789 111.7148 111.4261 107.0099 107.5176 107.4494 111.7875 111.1858 111.7211 107.1062 107.5515 107.236 120.8287 119.5667 119.5999 120.0822 120.361 119.5565 120.0646 120.3948 119.5401 120.2106 119.2442 120.5451 120.1868 119.244 120.5684 120.1052 120.2931 119.5992 120.2126 119.8336 119.9537 120.135 119.8232 120.0417 120.1236 119.8359 120.0403 120.2009 119.8409 119.9579 119.812 120.0834 120.1045 119.7906 120.1299 120.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 4 4 4 6 6 6 22 22 22 3 3 3 6 6 6 22 22 22 3 3 3 4 4 4 22 22 22 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 2 2 2 23 23 23 24 24 24 1 1 4 4 11 11 1 1 4 4 10 10 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 10 10 36 36 11 11 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 43 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 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 20 20 20 20 21 21 21 21 4 10 11 2 25 26 7 8 9 7 8 9 7 8 9 5 23 24 5 23 24 5 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 10 11 1 10 11 1 10 11 12 14 12 14 12 14 13 15 13 15 13 15 16 36 16 36 18 38 18 38 17 37 17 37 19 39 19 39 20 40 20 40 21 41 21 41 20 42 20 42 21 43 21 43 18 44 18 44 19 45 19 45 16 44 16 44 17 45 17 45 0.426 121.9699 -120.1837 15.3736 -106.3224 136.7472 -179.3124 -58.6559 62.1904 -60.6556 60.001 -179.1527 60.037 -179.3065 -58.4602 148.7178 -89.4133 28.8555 24.2468 146.1157 -95.6155 -90.9824 30.8865 149.1553 -149.2666 -32.2762 95.5423 -24.4303 92.5601 -139.6214 90.5728 -152.4368 -24.6183 -56.7138 -176.3225 64.1599 -178.7699 61.6214 -57.8961 61.7905 -57.8182 -177.3358 58.5761 -61.0994 178.7011 178.8556 59.1801 -61.0193 -61.9989 178.3256 58.1261 -63.8828 176.4699 56.7025 177.7489 58.1017 -61.6658 58.3323 -61.315 178.9176 -15.8914 -132.7008 100.7312 -137.2069 105.9837 -20.5844 103.9445 -12.8649 -139.4329 -162.8304 17.9578 -46.2198 134.5684 81.6643 -97.5475 -3.3054 176.9132 -119.5745 60.6441 112.0404 -67.7409 -179.391 0.3274 -0.1795 179.5389 179.469 -0.8392 0.2474 179.9393 179.8729 -0.2232 -0.344 179.5599 -179.8628 0.7148 0.3547 -179.0678 0.0187 179.9132 -179.7021 0.1924 0.0907 179.9588 -179.8119 0.0562 -0.1546 179.9741 -179.8423 0.2864 -0.1126 -179.9158 179.3139 -0.4894 0.0753 179.9626 -179.8191 0.0682 0.1535 179.969 -179.7144 0.1011 -0.0074 -179.8947 179.8636 -0.0237 -0.1424 -179.958 179.6606 -0.155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 76758 LenC2= 13813 LenP2D= 44055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.33D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00134 0.00229 0.00233 0.00299 0.00412 0.00472 0.00695 0.01403 0.01522 0.02027 0.02068 0.02092 0.02096 0.02102 0.02105 0.02108 0.02110 0.02113 0.02113 0.02115 0.02115 0.02118 0.02119 0.02125 0.02183 0.02916 0.02941 0.04056 0.04460 0.04524 0.05036 0.05122 0.05254 0.05314 0.05360 0.05383 0.05475 0.05494 0.05544 0.05571 0.05969 0.06056 0.06806 0.06900 0.08548 0.10326 0.10507 0.11435 0.13806 0.14547 0.14695 0.15209 0.15839 0.15903 0.15936 0.15978 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16008 0.16012 0.16031 0.16041 0.16060 0.16123 0.16297 0.20127 0.21012 0.21996 0.21997 0.22001 0.22039 0.23521 0.23746 0.24472 0.26427 0.26748 0.27436 0.27932 0.28342 0.28464 0.28877 0.29763 0.30386 0.31475 0.31894 0.32905 0.33374 0.33558 0.33593 0.33713 0.34112 0.34184 0.34233 0.34243 0.34299 0.34306 0.34327 0.34356 0.34376 0.34473 0.34890 0.35000 0.35015 0.35029 0.35034 0.35055 0.35073 0.35082 0.35554 0.38917 0.41686 0.41693 0.41820 0.42310 0.45319 0.45381 0.45551 0.45626 0.45823 0.45927 0.46058 0.47534 RFO step: Lambda=-9.56846207D-09. 1 2 3 0.00145935 0.00000144 0.00000000 0.00000078 0.00000014 0.00000014 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 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 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 2.81972 2.80820 2.96060 2.93132 2.93415 2.09679 2.93862 2.93326 2.93549 2.93525 2.08268 2.08747 2.89805 2.93031 2.08955 2.09017 2.09137 2.09035 2.09008 2.08818 2.08942 2.09043 2.08906 2.09051 2.09134 2.67756 2.67870 2.67478 2.68105 2.67078 2.07169 2.67178 2.06868 2.66761 2.06717 2.66775 2.07269 2.67036 2.07125 2.67040 2.07161 2.67360 2.07130 2.67367 2.07134 2.07095 2.07091 1.90214 2.03192 2.01698 1.85966 1.78818 1.87635 1.88293 1.89299 1.97056 1.89894 1.90289 1.89747 1.89981 1.80411 1.95457 1.93592 1.96734 1.89940 1.90087 1.80030 1.87270 1.91227 1.99911 1.94887 1.92382 1.87265 1.86480 1.89509 1.96596 1.95941 1.90211 1.93889 1.92992 1.94756 1.88264 1.88473 1.87754 1.95350 1.95866 1.91590 1.88338 1.87412 1.87463 1.94577 1.92965 1.93859 1.87937 1.88470 1.88335 2.11503 2.09200 2.07577 2.10392 2.10598 2.07314 2.10567 2.09716 2.08031 2.10475 2.06818 2.11020 2.10239 2.07580 2.10481 2.10679 2.09609 2.08018 2.09698 2.09050 2.09571 2.10014 2.08931 2.09373 2.10066 2.08937 2.09315 2.09775 2.09042 2.09499 2.08489 2.09887 2.09941 2.08371 2.10075 2.09871 0.44854 2.56558 -1.62899 -0.06208 -2.17453 2.05948 -3.10722 -0.99637 1.11472 -1.00746 1.10338 -3.06871 1.08380 -3.08854 -0.97745 2.83216 -1.32858 0.79911 0.61385 2.73629 -1.41920 -1.36785 0.75459 2.88229 -2.57749 -0.53012 1.62498 -0.34964 1.69772 -2.43036 1.62721 -2.60861 -0.45351 -0.97528 -3.06510 1.12900 -3.12743 1.06594 -1.02315 1.08690 -1.00292 -3.09200 1.12258 -0.99807 -3.08131 -3.05541 1.10713 -0.97611 -0.98802 -3.10866 1.09128 -1.11714 3.07602 0.98568 3.10763 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-0.00001 0.00000 0.00000 0.00000 0.00000 0.00042 0.00039 0.00039 -0.00048 -0.00050 -0.00047 -0.00001 0.00006 0.00002 -0.00007 0.00000 -0.00004 -0.00002 0.00005 0.00001 -0.00010 -0.00008 -0.00005 -0.00007 -0.00005 -0.00001 -0.00012 -0.00010 -0.00007 0.00040 0.00043 0.00036 0.00033 0.00036 0.00029 0.00038 0.00041 0.00034 0.00003 0.00008 0.00003 0.00002 0.00007 0.00002 0.00001 0.00005 0.00001 0.00025 0.00028 0.00020 0.00027 0.00029 0.00022 0.00028 0.00031 0.00023 0.00020 0.00021 0.00023 0.00024 0.00025 0.00026 0.00017 0.00018 0.00019 -0.00021 -0.00017 -0.00018 -0.00023 -0.00018 -0.00019 -0.00026 -0.00021 -0.00022 0.00011 0.00017 0.00002 0.00009 0.00007 0.00013 -0.00056 -0.00047 -0.00053 -0.00045 -0.00055 -0.00047 0.00004 -0.00004 -0.00002 -0.00010 -0.00003 0.00001 0.00003 0.00007 0.00008 0.00008 -0.00001 0.00000 -0.00008 -0.00016 0.00001 -0.00007 -0.00001 -0.00003 0.00007 0.00005 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00005 -0.00003 -0.00002 -0.00003 0.00006 0.00004 0.00003 0.00001 0.00005 0.00002 -0.00003 -0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00004 -0.00001 0.00003 0.00004 0.00005 0.00006 0.00000 -0.00005 -0.00002 0.00003 0.00017 0.00000 0.00002 0.00002 0.00000 -0.00007 0.00000 -0.00001 -0.00006 -0.00005 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00008 -0.00003 -0.00005 0.00010 0.00001 0.00006 0.00001 -0.00005 0.00000 0.00009 -0.00002 -0.00003 -0.00007 -0.00003 0.00007 0.00011 -0.00009 0.00001 -0.00024 -0.00009 0.00013 0.00007 0.00009 0.00003 0.00009 -0.00024 0.00024 0.00010 -0.00014 -0.00006 -0.00005 0.00001 0.00006 -0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00004 -0.00002 -0.00001 0.00008 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00238 0.00229 0.00235 -0.00279 -0.00284 -0.00277 -0.00034 -0.00025 -0.00032 -0.00029 -0.00020 -0.00027 -0.00026 -0.00017 -0.00024 -0.00061 -0.00054 -0.00049 -0.00060 -0.00052 -0.00048 -0.00071 -0.00064 -0.00060 0.00207 0.00190 0.00180 0.00203 0.00186 0.00175 0.00211 0.00194 0.00183 0.00000 0.00005 0.00002 0.00000 0.00005 0.00002 0.00000 0.00005 0.00002 0.00072 0.00075 0.00066 0.00076 0.00080 0.00071 0.00077 0.00080 0.00072 0.00050 0.00051 0.00052 0.00049 0.00051 0.00051 0.00042 0.00044 0.00044 -0.00106 -0.00083 -0.00100 -0.00104 -0.00080 -0.00098 -0.00106 -0.00083 -0.00100 -0.00006 -0.00005 -0.00038 -0.00037 -0.00018 -0.00017 -0.00114 -0.00097 -0.00097 -0.00080 -0.00116 -0.00098 0.00000 -0.00004 -0.00001 -0.00005 0.00001 0.00003 0.00002 0.00004 0.00017 0.00020 0.00000 0.00003 -0.00018 -0.00022 -0.00001 -0.00005 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00005 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 2.81972 2.80815 2.96058 2.93135 2.93432 2.09678 2.93864 2.93327 2.93548 2.93518 2.08268 2.08746 2.89798 2.93026 2.08954 2.09021 2.09137 2.09035 2.09007 2.08818 2.08941 2.09043 2.08906 2.09051 2.09133 2.67756 2.67870 2.67479 2.68104 2.67078 2.07169 2.67177 2.06868 2.66761 2.06717 2.66775 2.07269 2.67036 2.07125 2.67040 2.07161 2.67359 2.07130 2.67367 2.07134 2.07095 2.07090 1.90188 2.03183 2.01695 1.85961 1.78829 1.87636 1.88300 1.89300 1.97051 1.89895 1.90298 1.89745 1.89978 1.80404 1.95454 1.93599 1.96745 1.89931 1.90088 1.80006 1.87260 1.91240 1.99918 1.94896 1.92385 1.87275 1.86457 1.89534 1.96607 1.95927 1.90205 1.93884 1.92993 1.94762 1.88262 1.88474 1.87753 1.95347 1.95868 1.91586 1.88335 1.87411 1.87471 1.94576 1.92961 1.93859 1.87938 1.88472 1.88337 2.11499 2.09204 2.07578 2.10387 2.10603 2.07314 2.10566 2.09716 2.08032 2.10475 2.06820 2.11018 2.10239 2.07579 2.10482 2.10679 2.09609 2.08018 2.09698 2.09050 2.09571 2.10014 2.08930 2.09374 2.10066 2.08937 2.09315 2.09775 2.09042 2.09499 2.08489 2.09887 2.09942 2.08371 2.10075 2.09871 0.45092 2.56788 -1.62664 -0.06488 -2.17736 2.05671 -3.10755 -0.99662 1.11440 -1.00775 1.10318 -3.06898 1.08354 -3.08871 -0.97769 2.83156 -1.32912 0.79862 0.61326 2.73577 -1.41967 -1.36856 0.75395 2.88169 -2.57541 -0.52822 1.62678 -0.34761 1.69958 -2.42861 1.62932 -2.60667 -0.45168 -0.97528 -3.06505 1.12902 -3.12743 1.06598 -1.02314 1.08690 -1.00287 -3.09199 1.12329 -0.99731 -3.08064 -3.05464 1.10793 -0.97540 -0.98725 -3.10786 1.09199 -1.11664 3.07653 0.98620 3.10813 1.01811 -1.07222 1.03726 -1.05275 3.14010 -0.66041 -2.68917 1.39161 -2.77421 1.48022 -0.72218 1.39831 -0.63045 -2.83286 -2.60200 0.56950 -0.61550 2.55599 1.59986 -1.51183 -0.14467 3.01536 -2.12784 1.03219 1.91228 -1.21088 -3.10940 0.04260 0.00257 -3.12862 3.11280 -0.04914 0.00044 3.12168 -3.13544 -0.00497 -0.01194 3.11853 3.13793 0.01335 0.01445 -3.11013 -0.00114 -3.13944 3.13015 -0.00815 0.00152 3.14076 -3.12868 0.01056 -0.00489 3.13637 -3.12579 0.01547 -0.00653 -3.14115 3.11821 -0.01641 -0.00330 -3.14106 3.13499 -0.00276 0.00658 3.14148 -3.13265 0.00224 0.00630 -3.13913 -3.13497 0.00279 -0.00409 -3.13899 3.13051 -0.00439 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.006368 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.150623e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 5 6 3 4 6 22 7 8 9 5 23 24 10 11 25 26 27 28 29 30 31 32 33 34 35 12 14 13 15 16 36 17 37 18 38 19 39 20 40 21 41 20 42 21 43 44 45 1.4921 1.486 1.5667 1.5512 1.5527 1.1096 1.5551 1.5522 1.5534 1.5533 1.1021 1.1046 1.5336 1.5507 1.1057 1.1061 1.1067 1.1062 1.106 1.105 1.1057 1.1062 1.1055 1.1062 1.1067 1.4169 1.4175 1.4154 1.4187 1.4133 1.0963 1.4138 1.0947 1.4116 1.0939 1.4117 1.0968 1.4131 1.0961 1.4131 1.0962 1.4148 1.0961 1.4148 1.0961 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 4 4 6 2 2 2 7 7 8 2 2 2 5 5 23 1 1 1 4 4 10 1 1 1 2 2 25 3 3 3 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 5 5 12 5 5 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 4 6 22 6 22 22 7 8 9 8 9 9 5 23 24 23 24 24 4 10 11 10 11 11 2 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 12 14 14 13 15 15 16 36 36 17 37 37 18 38 38 19 39 39 20 40 40 21 41 41 20 42 42 21 43 43 18 44 44 19 45 45 108.9848 116.4202 115.5643 106.5505 102.4552 107.5069 107.8841 108.4601 112.9048 108.8015 109.0277 108.7172 108.8513 103.3678 111.9884 110.9203 112.7202 108.8278 108.9115 103.1498 107.2976 109.565 114.5406 111.662 110.227 107.2952 106.8454 108.5809 112.6415 112.2657 108.9828 111.0901 110.5764 111.5871 107.8672 107.9871 107.5751 111.9273 112.2227 109.773 107.9095 107.379 107.4086 111.4842 110.5607 111.073 107.68 107.9853 107.9082 121.1823 119.863 118.933 120.5459 120.6638 118.7822 120.6457 120.1584 119.1932 120.5933 118.4979 120.9056 120.458 118.9347 120.5968 120.71 120.0971 119.1858 120.1478 119.7766 120.0753 120.3294 119.7085 119.9619 120.359 119.7123 119.9287 120.1921 119.7725 120.0342 119.4554 120.2567 120.2876 119.3875 120.364 120.2474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 4 4 4 6 6 6 22 22 22 3 3 3 6 6 6 22 22 22 3 3 3 4 4 4 22 22 22 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 2 2 2 23 23 23 24 24 24 1 1 4 4 11 11 1 1 4 4 10 10 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 10 10 36 36 11 11 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 43 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 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 20 20 20 20 21 21 21 4 10 11 2 25 26 7 8 9 7 8 9 7 8 9 5 23 24 5 23 24 5 23 24 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 1 10 11 1 10 11 1 10 11 12 14 12 14 12 14 13 15 13 15 13 15 16 36 16 36 18 38 18 38 17 37 17 37 19 39 19 39 20 40 20 40 21 41 21 41 20 42 20 42 21 43 21 43 18 44 18 44 19 45 19 45 16 44 16 44 17 45 17 25.6996 146.997 -93.3342 -3.5571 -124.5912 117.9995 -178.0304 -57.088 63.8687 -57.7234 63.219 -175.8243 62.0972 -176.9604 -56.0037 162.271 -76.1222 45.7858 35.1712 156.778 -81.3139 -78.372 43.2348 165.1429 -147.6792 -30.3737 93.1046 -20.0331 97.2724 -139.2493 93.2321 -149.4625 -25.9842 -55.8796 -175.6173 64.6867 -179.1886 61.0737 -58.6222 62.2748 -57.4629 -177.1588 64.319 -57.185 -176.546 -175.0619 63.4341 -55.927 -56.6094 -178.1134 62.5256 -64.0072 176.2428 56.4751 178.0543 58.3044 -61.4633 59.4067 -60.3433 179.889 -37.7781 -154.0308 79.7909 -158.891 84.8563 -41.3221 80.1776 -36.0751 -162.2534 -149.0799 32.6327 -35.2437 146.4689 91.6756 -86.6117 -8.2235 172.8228 -121.8604 59.1859 109.6321 -69.3216 -178.155 2.4435 0.148 -179.2535 178.35 -2.8175 0.0241 178.8567 -179.6571 -0.2967 -0.684 178.6765 179.8005 0.7772 0.8286 -178.1946 -0.0653 -179.8761 179.3419 -0.4689 0.0863 179.9523 -179.2586 0.6075 -0.28 179.7008 -179.093 0.8878 -0.3748 -179.9744 178.6573 -0.9423 -0.1893 -179.9692 179.6209 -0.1589 0.378 179.9943 -179.4877 0.1286 0.3613 -179.8589 -179.6195 0.1603 -0.2345 -179.8513 179.3641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 AuxInfo=1/0/N:7,8,9,20,21,16,18,17,19,12,14,13,15,4,6,10,11,2,3,5,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:45OCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1s2;s3;s3;s3;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406780 0.000000 3.753328 1.556715 0.000000 2.406318 1.541346 2.605356 0.000000 1.461514 2.462106 3.823819 1.547252 0.000000 1.449636 1.537879 2.594207 2.415683 2.399057 0.000000 4.447694 2.517821 1.542024 3.928476 4.912159 3.041299 0.000000 4.088801 2.559847 1.538026 3.091025 4.150413 3.091266 2.512671 0.000000 4.875869 2.520704 1.541377 3.073724 4.561317 3.922089 2.508557 2.512717 0.000000 2.391373 3.686585 4.779083 2.570394 1.522250 3.446645 5.973917 4.639572 5.520718 0.000000 2.396798 3.388720 4.879682 2.558445 1.524080 3.436113 5.853153 5.493912 5.381665 2.499734 0.000000 3.700479 4.447288 5.321708 3.048865 2.543820 4.573214 6.700746 5.047440 5.754793 1.402168 3.265381 0.000000 2.655891 3.997565 5.553784 3.633113 2.535153 3.698241 6.226325 6.305634 6.199806 3.520434 1.401195 4.502621 0.000000 2.667301 4.530069 5.583713 3.736817 2.527570 3.822436 6.586545 5.271374 6.561351 1.401903 3.392483 2.423488 4.003063 0.000000 3.721940 4.255144 5.603300 3.135622 2.539863 4.650366 6.726371 6.221430 5.758747 3.133030 1.402563 3.317966 2.422682 4.218166 0.000000 4.794655 5.726061 6.482024 4.389920 3.826695 5.707471 7.851452 5.965874 6.942946 2.425622 4.503722 1.397787 5.631367 2.794901 4.488167 0.000000 4.050589 5.195293 6.731101 4.801867 3.822391 5.026195 7.353925 7.595098 7.208071 4.697086 2.426340 5.494662 1.397535 5.175289 2.796302 6.554962 0.000000 4.052238 5.790135 6.697836 4.892017 3.816294 5.126226 7.753614 6.155432 7.623262 2.426391 4.597254 2.797071 5.241847 1.397219 5.189017 2.419870 6.290906 0.000000 4.815805 5.395107 6.771391 4.437176 3.824790 5.761500 7.780787 7.524910 6.832317 4.413983 2.426098 4.575307 2.794681 5.342754 1.397368 5.604377 2.419591 6.246663 0.000000 4.937846 6.300091 7.093244 5.158784 4.326098 5.940465 8.323972 6.466708 7.792821 2.803956 5.054565 2.424199 5.945601 2.422612 5.303578 1.398446 6.906489 1.398432 6.362572 0.000000 4.949891 5.794560 7.268972 5.131019 4.328574 5.920026 8.061684 8.133481 7.490074 5.063614 2.804499 5.527831 2.422751 5.751585 2.423951 6.546657 1.398116 6.737315 1.398743 7.093141 0.000000 2.912260 1.117289 2.175449 2.170401 2.957451 2.171517 2.726309 3.505833 2.716644 4.383741 3.398541 5.145158 3.782960 5.271717 4.182164 6.494139 4.787045 6.594435 5.107301 7.121483 5.368253 0.000000 3.274917 2.195022 3.116855 1.101619 2.210996 3.333526 4.429683 3.823569 3.062923 3.223678 2.616144 3.397172 3.760759 4.527193 2.731221 4.766786 4.689333 5.627051 3.912587 5.727781 4.753187 2.359063 0.000000 3.040676 2.192010 2.673729 1.107331 2.197727 2.974106 4.154061 2.617889 3.072519 2.589781 3.413940 2.724048 4.585609 3.729568 3.833808 3.909390 5.774335 4.664855 5.197578 4.740396 6.030567 3.049839 1.771074 0.000000 2.051908 2.221701 2.724305 2.975772 2.999842 1.103320 3.106196 2.674848 4.204744 3.635926 4.268732 4.714153 4.613229 3.773230 5.457520 5.669664 5.981385 4.915909 6.652972 5.757193 6.877404 3.082227 4.014708 3.158886 0.000000 2.027381 2.225398 3.187253 3.322348 3.189040 1.100265 3.141356 3.903804 4.485153 4.333766 3.882438 5.540355 3.755973 4.572798 5.163800 6.678984 4.963076 5.902110 6.096476 6.834954 6.015193 2.385288 4.084934 4.013155 1.811354 0.000000 4.689932 2.747326 2.197043 4.211926 5.148923 3.356747 1.094535 3.482216 2.783055 6.395354 5.831903 7.164761 6.050935 7.069603 6.668538 8.406251 7.036324 8.324758 7.572791 8.926814 7.739081 2.490849 4.527140 4.666330 3.718131 3.193668 0.000000 5.469331 3.486664 2.189433 4.772730 5.871365 4.065223 1.095520 2.778575 2.741205 6.837661 6.864304 7.453775 7.300845 7.454438 7.665776 8.544302 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5.016993 6.335042 4.463340 3.883057 5.516478 7.113283 7.423956 6.273030 4.481732 2.459976 4.806681 2.821390 5.268696 1.411713 5.802105 2.441495 6.190553 0.000000 5.032300 6.563843 7.676791 5.236847 4.378414 6.341330 8.931523 7.476377 8.233726 2.845256 5.103053 2.449563 5.972692 2.452190 5.373936 1.413091 6.936287 1.414806 6.428517 0.000000 5.096266 5.420199 6.798985 5.181194 4.398437 5.636653 7.315154 7.978870 6.926844 5.130171 2.847800 5.752877 2.452272 5.657102 2.450240 6.737751 1.413116 6.656380 1.414847 7.145548 0.000000 2.958099 1.109572 2.162407 2.161677 2.791904 2.167975 2.734951 3.521000 2.687970 4.290250 2.887325 5.002190 3.320166 5.293516 3.539685 6.406687 4.217196 6.634214 4.390224 7.115632 4.684728 0.000000 3.357915 2.213822 3.066862 1.102105 2.224776 3.387462 4.429275 3.738727 3.000598 3.093248 2.723802 3.139179 3.975312 4.464028 2.765383 4.515153 4.930318 5.516986 4.016457 5.545031 4.952932 2.422281 0.000000 2.782992 2.202292 2.828085 1.104640 2.177232 2.844558 4.264176 2.754551 3.388574 2.677181 3.493031 2.861390 4.610032 3.849624 4.048448 4.098449 5.856673 4.837023 5.423706 4.946511 6.202024 3.080707 1.795557 0.000000 2.093636 2.226066 2.756108 3.012746 3.171595 1.105742 3.081029 2.804245 4.254074 4.141410 4.244087 5.148511 4.481430 4.563177 5.447805 6.277933 5.795166 5.803428 6.570078 6.563734 6.722938 3.064483 4.052119 3.049294 0.000000 2.116406 2.221637 3.195768 3.318171 3.143157 1.106071 3.122074 3.993987 4.474937 4.462605 3.536361 5.629287 3.305801 4.879449 4.782860 6.868759 4.424322 6.265689 5.613969 7.145148 5.469528 2.359517 4.152682 3.898986 1.800479 0.000000 4.718868 2.748182 2.209415 4.237005 5.062056 3.336763 1.106703 3.506840 2.797922 6.515704 5.304352 7.243041 5.411526 7.390125 5.983301 8.620977 6.153966 8.742083 6.660225 9.296461 6.740450 2.486716 4.555144 4.775197 3.656740 3.115049 0.000000 5.538993 3.507550 2.202477 4.826260 5.919239 4.107161 1.106168 2.785247 2.750073 7.194880 6.522699 7.764964 6.840724 8.090330 7.196393 9.066894 7.742663 9.343800 8.056106 9.790013 8.309220 3.724770 5.192379 4.985685 3.972948 4.197506 1.788741 0.000000 4.234423 2.828636 2.215183 4.279856 4.980202 2.755129 1.106022 2.780396 3.506926 6.258491 5.639313 7.095038 5.744006 6.921990 6.600879 8.366871 6.757268 8.217100 7.497480 8.871932 7.570863 3.179352 4.954578 4.502642 2.524452 2.679117 1.789985 1.784865 0.000000 4.294723 2.912029 2.216178 2.896799 4.195214 3.643368 3.510648 1.105015 2.763733 4.799910 5.431447 4.905233 6.368582 5.802934 5.990643 5.967228 7.594692 6.721029 7.278095 6.800773 7.998319 3.877358 3.358794 2.194917 3.333164 4.594261 4.383812 3.784033 3.826591 0.000000 3.844502 2.861198 2.220377 3.471176 4.370476 2.885284 2.828478 1.105676 3.511239 5.143459 5.616029 5.682983 6.206773 5.835159 6.520115 6.752874 7.492187 6.877305 7.751739 7.293558 8.185412 3.870513 4.284671 3.009503 2.145028 3.662389 3.841667 3.200001 2.626278 1.787459 0.000000 5.269382 3.549329 2.189705 4.195324 5.474006 4.184385 2.729762 1.106208 2.780223 6.327763 6.553449 6.604048 7.259845 7.248500 7.191293 7.713663 8.416285 8.268473 8.354506 8.484525 8.913934 4.337717 4.642004 3.780396 3.714041 4.848822 3.762246 2.523073 3.059907 1.781846 1.782718 0.000000 4.996429 2.826273 2.212010 2.843627 4.371824 4.306484 3.506266 2.780029 1.105483 5.305260 4.965998 5.243450 5.975013 6.613809 5.019501 6.499724 6.859012 7.645844 6.041564 7.604264 6.892127 3.097013 2.462386 2.935611 4.612509 4.993568 3.825196 3.769979 4.383554 2.558590 3.800289 3.147989 0.000000 5.893963 3.510708 2.200874 4.175631 5.639709 4.814212 2.756279 2.774059 1.106250 6.741231 6.208299 6.867961 6.962637 7.940710 6.431214 8.138623 7.805696 9.059525 7.332298 9.154693 7.976042 3.694692 4.047978 4.258925 4.931332 5.278531 3.134073 2.516212 3.771061 3.097650 3.807192 2.569158 1.785691 0.000000 5.156473 2.758136 2.207721 3.458476 4.731826 4.211375 2.790430 3.503515 1.106688 6.006592 4.906373 6.249025 5.576623 7.235226 5.006518 7.616971 6.239406 8.442741 5.732399 8.616435 6.311964 2.439493 3.138503 3.993290 4.721890 4.511962 2.605816 3.113161 3.823494 3.793822 4.385815 3.796557 1.789517 1.789262 0.000000 4.097366 4.259939 5.161939 2.709166 2.786008 4.848483 6.611334 5.248134 5.240062 2.184089 3.512394 1.096293 4.886156 3.439477 3.357038 2.170435 5.853971 3.914823 4.653003 3.436774 5.765828 4.696339 2.490260 2.565055 5.298931 5.759558 6.897931 7.360564 6.932362 4.486558 5.546817 6.187280 4.447991 6.159801 5.560141 0.000000 2.344940 3.730344 5.219098 3.903875 2.751292 3.002826 5.536234 6.085757 6.104765 3.715444 2.163423 4.994478 1.094696 3.818019 3.425279 6.061279 2.187972 5.133288 3.915926 6.124061 3.448974 3.482984 4.460607 4.718060 3.920209 2.691323 5.273547 6.642084 5.321032 6.319048 5.862772 7.093061 6.296328 7.122554 5.894485 5.371967 0.000000 2.435935 4.770698 6.128232 4.133416 2.736414 3.891958 6.924243 6.252399 7.134223 2.169412 3.384015 3.428809 3.570835 1.093899 4.471940 3.916956 4.749414 2.182042 5.460643 3.446275 5.583861 5.210954 4.893727 4.268066 4.213580 4.350963 7.146772 7.936834 6.589980 6.082721 5.799710 7.339164 6.959245 8.116267 7.366848 4.339471 3.205588 0.000000 4.219830 4.088790 5.275980 2.996943 2.786352 4.838647 6.436841 6.056033 5.140964 3.116365 2.185527 2.997563 3.437545 4.290949 1.096818 4.108876 3.914812 5.128923 2.169348 5.058859 3.437928 3.869908 2.362695 3.724082 5.717396 5.353923 6.294694 7.301602 6.885167 5.654659 6.466450 6.995637 4.608354 6.195829 4.923347 2.575676 4.334942 4.826754 0.000000 5.814177 6.575318 7.458951 5.050423 4.745963 6.853651 8.907135 7.249005 7.622977 3.448503 5.435434 2.176559 6.640223 3.919229 5.257295 1.096058 7.528962 3.437969 6.342311 2.179570 7.407382 7.093852 4.979909 4.669377 7.131725 7.777328 9.282228 9.637701 9.098118 6.369256 7.368564 8.147870 6.772239 8.464397 8.025474 2.492382 7.043542 5.012956 4.533258 0.000000 4.794717 5.589134 6.997042 5.759593 4.752158 5.264339 7.158183 8.148104 7.524174 5.612131 3.446790 6.642416 2.176455 5.755061 3.914480 7.628625 1.096247 6.869388 3.436829 7.732489 2.178531 4.911837 5.922446 6.747252 6.272858 4.749332 6.556565 8.211416 7.124182 8.391579 8.104433 9.085440 7.736449 8.535787 6.975007 6.889916 2.519447 5.269137 5.010993 8.497420 0.000000 4.801646 6.931029 8.171755 5.949617 4.728019 6.226714 9.156758 8.018727 9.045013 3.445725 5.364714 3.914720 5.753124 2.174381 6.041267 3.436734 6.717038 1.096086 6.966940 2.179561 7.277188 7.459107 6.535093 5.793596 6.378796 6.813671 9.484197 10.099777 8.854345 7.590286 7.572524 9.066500 8.645544 9.993545 9.383433 5.010884 5.581393 2.511761 6.110318 4.345939 7.256055 0.000000 5.927063 5.813925 7.016518 5.164432 4.755176 6.473005 7.855839 8.100913 6.740431 5.217997 3.449558 5.286290 3.917461 6.067507 2.175114 6.173772 3.436901 6.855337 1.096108 6.905787 2.180750 5.175387 4.530283 6.068751 7.510351 6.619419 7.385904 8.732613 8.339482 7.876555 8.528067 8.983876 6.410220 7.753651 6.153134 5.000164 5.011934 6.377742 2.490906 6.548917 4.345877 7.662450 0.000000 6.091574 7.642747 8.715904 6.301718 5.474264 7.404426 9.986133 8.436068 9.249923 3.941153 6.158313 3.443784 6.991821 3.445604 6.356148 2.181381 7.893151 2.183257 7.336720 1.095898 8.056452 8.207611 6.574794 5.954274 7.575454 8.207476 10.376894 10.823264 9.912615 7.714518 8.235026 9.413539 8.577979 10.144479 9.657469 4.341277 7.137746 4.353576 6.002607 2.514564 8.660511 2.514376 7.739099 0.000000 6.157102 6.422529 7.747050 6.241562 5.494312 6.652065 8.175217 8.987208 7.792825 6.189237 3.943676 6.760952 3.446590 6.660599 3.443953 7.680306 2.182533 7.592723 2.182846 8.063013 1.095876 5.612716 5.952826 7.272692 7.744651 6.398082 7.510407 9.140844 8.453060 9.030883 9.217677 9.890628 7.785071 8.808013 7.086932 6.753691 4.358251 6.564763 4.341736 8.302969 2.514569 8.160194 2.515503 8.922812 0.000000 0.3674504 0.2437714 0.1809644 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= 252 252 252 252 252 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 76758 LenC2= 13763 LenP2D= 43810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.54D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 251 251 252 252 252 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -850.166853562676 -850.308325812404 -0.141472249728 -850.560936966270 -0.252611153866 -850.560591125527 0.000345840743 -850.569090960400 -0.008499834873 -850.569817011576 -0.000726051176 -850.569833731094 -0.000016719518 -850.569840694810 -0.000006963716 -850.569949753461 -0.000109058650 -850.569950417939 -0.000000664479 -850.569950247361 0.000000170578 -850.569950656127 -0.000000408766 -850.569950662353 -0.000000006226 -850.569950662858 -0.000000000505 -850.569950662878 -0.000000000020 -850.569950662919 -0.000000000041 -850.569950663 16 8.469437435872e+02 -5.342594506987e+03 1.962183168201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.79180134e-01 1.24129433e-01 -4.05212685e-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 8 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 0.004844367 -0.003150239 0.008173675 -0.005536665 -0.005589269 0.000937688 -0.002116386 -0.003050026 -0.000195393 -0.001155132 0.003644352 -0.010480916 0.003458364 0.001115268 0.002066701 -0.000074603 -0.000374206 0.007421175 -0.001368524 0.001121133 -0.000190997 0.002362959 0.001609914 0.000088199 -0.000444736 0.001111400 -0.000689484 -0.004386677 -0.003639139 -0.002152258 -0.002451535 0.003159782 -0.000895619 -0.000838086 -0.000929718 -0.004210389 -0.002895415 0.001771585 0.010427634 -0.000573881 -0.002623300 0.010784303 0.000121176 0.001240388 -0.004311870 0.002263651 0.002338487 -0.009264733 0.001028655 -0.005701149 0.005696143 0.003899221 0.003199741 0.006363798 0.002700122 -0.001856432 -0.009078181 0.007806528 0.007358690 -0.001317421 0.004074314 -0.010055088 -0.000598796 0.001069744 0.005003985 0.000875895 0.001020470 -0.001251086 0.000247931 0.001765961 -0.001903276 0.002932478 -0.007121299 0.001623937 0.001082004 -0.007495051 0.001961605 0.001924175 -0.000849222 -0.008029472 -0.000254857 -0.005446621 0.004141062 -0.002565104 0.003074444 0.002282899 0.006971386 0.002428843 0.002717660 -0.004031213 0.000748388 0.002666924 0.005124044 -0.006429805 0.002552630 -0.002043079 0.005586802 0.001449021 -0.004885528 -0.005989485 0.004367707 -0.000760995 -0.001244921 -0.007998013 0.000869315 -0.002951224 -0.000815378 -0.004580260 -0.000047426 0.001119443 -0.001064606 -0.000885373 -0.000258525 -0.000890979 -0.000141188 0.002268741 -0.004231822 0.001460372 0.001747957 -0.005026321 0.000348253 -0.003403027 0.004142916 0.002408653 0.002141324 0.004124394 0.001726348 -0.001731452 -0.004920199 0.004035909 0.003938497 -0.000841326 0.002209715 -0.005295335 -0.000771509 0.010784303 0.004000693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -850.581240599966 -850.581255024513 -0.000014424547 -850.581254996750 0.000000027763 -850.581255079930 -0.000000083181 -850.581255092340 -0.000000012409 -850.581255093146 -0.000000000807 -850.581255093146 0.000000000000 -850.581255093163 -0.000000000016 -850.581255093 8 8.459751648405e+02 -5.307128480766e+03 1.945004808106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072454. IVT= 221428 IEndB= 221428 NGot= 939524096 MDV= 381138503 LenX= 381138503 LenY= 381071498 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.753839 -9.962775 -9.934179 -9.918278 -9.909656 -9.909374 -9.904947 -9.903139 -9.901832 -9.901599 -9.901522 -9.901195 -9.900660 -9.899661 -9.898851 -9.897358 -9.896140 -9.894164 -9.883538 -9.882873 -9.882357 -0.929315 -0.776961 -0.767304 -0.753260 -0.714924 -0.683132 -0.669234 -0.667408 -0.666043 -0.637444 -0.616556 -0.615125 -0.562692 -0.555634 -0.537709 -0.534229 -0.529370 -0.498131 -0.479104 -0.464939 -0.452036 -0.431656 -0.423590 -0.408605 -0.404892 -0.397190 -0.392539 -0.387195 -0.384361 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15.955654 15.955587 15.954737 15.956154 15.955343 15.954598 15.956083 15.955856 15.955061 15.954497 15.954357 15.956330 15.956373 15.956417 2.339790 1.517586 1.491827 1.374486 1.575448 1.504023 1.612861 1.625643 1.623972 1.570485 1.323409 1.373311 1.524125 1.414831 1.483090 1.493224 1.508015 1.432107 1.221136 1.060491 1.145610 1.111265 1.155603 1.338767 1.288556 1.216762 1.343762 1.097852 1.075785 1.249127 1.221818 1.185864 1.228570 1.174786 1.474815 1.060677 1.057770 1.134477 1.133050 1.157098 1.115582 1.184898 1.285105 1.379066 1.373717 1.376261 1.420634 1.396623 1.293498 2.018541 1.167044 1.168595 1.165540 1.254449 2.229473 1.413191 1.347154 1.424449 1.481833 1.772287 1.095475 1.640588 1.262058 1.389207 1.336923 1.262004 1.404955 1.157209 1.088250 1.444869 1.167668 1.329882 1.168342 1.184589 1.186890 1.255756 1.208306 1.216712 0.966009 1.015015 1.201503 1.156772 1.319603 1.244541 1.217079 1.312152 1.327923 1.226375 1.621891 1.106191 1.281484 1.479073 1.017454 1.335808 1.390742 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2.865180 2.801865 3.094554 2.830974 2.916991 3.093266 2.963506 2.957641 3.063716 5.426952 57.410281 57.405339 57.413629 57.410785 57.405957 57.406348 57.395670 57.403521 57.403189 57.397025 57.399170 57.399203 57.394641 57.396931 57.396614 57.400005 57.383041 57.392393 57.381365 57.388197 105.840291 8.459751648405D+02 PT8627S 2018-01-29T17:32:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O 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 -0.329059 -0.125583 0.296914 -0.588031 0.125381 -0.388516 -0.756463 -0.734720 -0.746919 0.392264 0.401307 -0.389135 -0.389651 -0.386528 -0.395448 -0.265300 -0.224308 -0.226774 -0.253611 -0.247607 -0.250914 0.243148 0.252177 0.221702 0.203739 0.221081 0.218504 0.215819 0.228578 0.216189 0.213261 0.217746 0.230948 0.215732 0.217225 0.229279 0.276602 0.276027 0.218920 0.226229 0.226913 0.227139 0.226555 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22.56380 22.56603 22.58400 22.59785 22.63154 22.64704 22.64901 22.65306 22.67734 22.69115 22.69438 22.70214 22.71551 22.73380 22.77855 22.80841 41.61391 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 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0.19431 -0.12640 -0.21671 1.17437 0.81401 0.74939 0.55760 0.88700 0.81619 0.91629 0.10947 0.19496 0.17317 1.17438 0.81403 0.75108 0.56049 0.76736 0.90863 0.93930 0.22309 0.02519 0.21355 1.17438 0.81399 0.75257 0.55893 0.86566 0.80727 0.93946 0.07307 0.18526 0.21142 1.17437 0.81401 0.75035 0.55183 0.77807 0.91735 0.92225 0.22889 0.07791 0.16776 1.17441 0.81410 0.75296 0.53285 0.87035 0.80854 0.92674 0.06116 0.19598 0.11874 1.17442 0.81413 0.75454 0.52640 0.76345 0.91492 0.92498 0.22923 0.05871 0.06711 1.17442 0.81412 0.75453 0.52607 0.87827 0.80497 0.92042 0.11843 0.17137 0.06226 1.17441 0.81412 0.75441 0.52861 0.76720 0.90836 0.92891 0.24014 0.02249 0.10496 1.17442 0.81416 0.75478 0.53647 0.88491 0.81289 0.90519 0.16451 0.21370 -0.01774 1.17442 0.81417 0.75468 0.53844 0.76977 0.92647 0.90707 0.23893 0.14467 -0.02290 0.51656 0.23329 0.51592 0.24799 0.51327 0.24857 0.51759 0.27161 0.51792 0.27460 0.51124 0.27414 0.51073 0.27776 0.51299 0.26483 0.51248 0.27334 0.51204 0.27570 0.51041 0.27718 0.51326 0.26444 0.51073 0.27828 0.51107 0.27559 0.51885 0.25601 0.51193 0.22284 0.51310 0.22728 0.51718 0.26445 0.51668 0.26124 0.51644 0.26000 0.51633 0.26088 0.51646 0.26066 0.51622 0.25777 0.51611 0.25720 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O 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 -0.301329 -0.107304 0.286092 -0.604645 0.092881 -0.385805 -0.737087 -0.732884 -0.734293 0.410611 0.400454 -0.392433 -0.377101 -0.382000 -0.382800 -0.255851 -0.227872 -0.224863 -0.243602 -0.243286 -0.245718 0.250154 0.236095 0.238163 0.210801 0.207483 0.214615 0.211506 0.222185 0.214181 0.212258 0.212404 0.222299 0.210990 0.213336 0.225141 0.265227 0.259616 0.218364 0.222089 0.223564 0.222787 0.222871 0.226011 0.226694 0.00000 -6.81721932e-01 -1.38030799e-01 -4.78805448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7328 -0.3508 -1.2170 2.1463 -121.3553 -123.4982 -119.6654 0.7232 -1.4401 -2.7172 0.1510 -1.9919 1.8409 0.7232 -1.4401 -2.7172 34.8091 -60.4217 3.5767 37.8723 28.1028 9.5016 27.9602 -10.2679 0.2860 0.5414 -4916.0119 -2907.1972 -1021.8934 104.5175 95.3269 -73.4609 33.6050 32.3793 36.3524 -1268.0239 -991.6440 -626.5103 21.5754 -7.8936 3.4551 0 -850.5812551 4.938E-9 7.909E-6 0.1122766,-1.4809393,1.3686628,0.5377031,-1.0706613,-2.0201644 C01 [X(C20H24O1)] -0.6817219 -0.1380308 -0.4788054 @ -0.000024159 0.000020374 0.000019364 -0.000000319 -0.000007750 -0.000005186 0.000003769 -0.000004642 0.000001985 -0.000000698 0.000015829 0.000002482 -0.000004977 -0.000032739 -0.000030459 0.000049985 -0.000011039 -0.000009720 -0.000003293 0.000001553 0.000005338 -0.000000655 0.000006242 0.000003284 0.000002914 -0.000007001 -0.000008112 -0.000001107 -0.000002785 -0.000001466 -0.000007254 0.000016304 0.000009639 -0.000004831 -0.000000124 0.000000118 0.000006509 0.000006170 0.000005006 0.000006133 0.000005795 0.000001014 0.000002362 -0.000004918 0.000004872 0.000001161 0.000000452 -0.000000657 0.000001586 0.000000161 0.000000584 -0.000003305 -0.000000155 0.000001407 0.000003310 0.000001016 0.000000346 -0.000000859 0.000000591 -0.000003814 -0.000000048 -0.000001053 0.000006401 -0.000003198 -0.000001896 -0.000002830 0.000000835 -0.000000792 -0.000000592 -0.000001718 -0.000000554 0.000002760 -0.000006593 0.000012278 0.000005305 -0.000008685 0.000003637 0.000007587 0.000001499 -0.000005021 -0.000004637 0.000000595 -0.000002486 0.000000393 -0.000006432 -0.000003431 -0.000001567 -0.000000733 0.000001296 -0.000005622 0.000005887 -0.000001160 -0.000007907 -0.000000592 -0.000004876 -0.000005924 0.000001888 -0.000003570 0.000000321 -0.000000236 0.000000085 0.000002124 0.000000052 -0.000001501 0.000002683 0.000000272 -0.000002493 -0.000002383 -0.000008230 0.000003496 0.000000780 -0.000001588 0.000001499 -0.000000194 -0.000001423 -0.000001865 -0.000000604 -0.000000076 -0.000001156 -0.000002807 0.000000876 0.000002681 0.000005915 -0.000000847 0.000003034 -0.000001377 0.000000885 -0.000001451 0.000003661 -0.000000932 0.000001793 -0.000002996 0.000002271 0.000000174 0.000005486 256.21339999999987 AuxInfo=1/0/N:7,8,9,20,21,16,18,17,19,12,14,13,15,4,6,10,11,2,3,5,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:45OCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1s2;s3;s3;s3;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000246640 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:7,8,9,20,21,16,18,17,19,12,14,13,15,4,6,10,11,2,3,5,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:45OCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1s2;s3;s3;s3;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-821.inp" -scrdir="/scratch/" chk=000246640-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 000246640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000042 0.076656 0.025746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.192530e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1665.5672616254 258 600 258 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:7,8,9,20,21,16,18,17,19,12,14,13,15,4,6,10,11,2,3,5,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:45OCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1s2;s3;s3;s3;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447664 0.000000 3.812017 1.566679 0.000000 2.386135 1.551187 2.650154 0.000000 1.492135 2.435763 3.884571 1.553268 0.000000 1.486034 1.552688 2.639080 2.419905 2.424347 0.000000 4.503119 2.532890 1.555050 3.969862 4.926100 3.062523 0.000000 4.194316 2.599381 1.552213 3.162445 4.382796 3.204965 2.530108 0.000000 4.937639 2.536968 1.553392 3.145905 4.587167 3.965581 2.526169 2.525979 0.000000 2.437031 3.808666 5.092024 2.596773 1.533579 3.671791 6.260265 5.241107 5.735324 0.000000 2.486092 3.123337 4.648493 2.568139 1.550654 3.251546 5.487027 5.515981 5.106103 2.529974 0.000000 3.716298 4.509584 5.576160 3.024873 2.570915 4.742713 6.937804 5.594303 5.917434 1.416903 3.398276 0.000000 2.782343 3.739732 5.268739 3.675923 2.576617 3.454435 5.753496 6.248577 5.895596 3.546371 1.415434 4.633920 0.000000 2.791035 4.801595 6.113985 3.837167 2.554611 4.231855 7.120126 6.159232 6.953849 1.417505 3.334715 2.441368 3.910821 0.000000 3.816455 3.929626 5.285789 3.142772 2.580961 4.462285 6.245915 6.216698 5.339473 3.191340 1.418748 3.521043 2.439276 4.167541 0.000000 4.843777 5.877882 6.892375 4.408883 3.870607 5.982759 8.265020 6.740579 7.236310 2.458979 4.617367 1.413318 5.741464 2.823192 4.657820 0.000000 4.192211 4.871640 6.323328 4.855304 3.880670 4.739455 6.687427 7.453134 6.755632 4.741104 2.457518 5.673243 1.413843 5.067098 2.818261 6.703415 0.000000 4.172479 6.101775 7.331141 4.998391 3.856884 5.582863 8.415429 7.212630 8.103247 2.455747 4.569307 2.818650 5.174130 1.411639 5.163463 2.442284 6.198357 0.000000 4.939391 5.016993 6.335042 4.463340 3.883057 5.516478 7.113283 7.423956 6.273030 4.481731 2.459976 4.806681 2.821390 5.268696 1.411714 5.802105 2.441495 6.190552 0.000000 5.032301 6.563843 7.676791 5.236848 4.378415 6.341331 8.931523 7.476378 8.233726 2.845256 5.103053 2.449563 5.972692 2.452190 5.373937 1.413092 6.936287 1.414806 6.428517 0.000000 5.096266 5.420199 6.798984 5.181193 4.398437 5.636653 7.315154 7.978870 6.926843 5.130171 2.847800 5.752877 2.452272 5.657102 2.450239 6.737751 1.413116 6.656379 1.414846 7.145548 0.000000 2.958099 1.109572 2.162407 2.161677 2.791903 2.167975 2.734951 3.521000 2.687970 4.290250 2.887325 5.002190 3.320166 5.293515 3.539685 6.406687 4.217195 6.634214 4.390224 7.115633 4.684727 0.000000 3.357915 2.213822 3.066863 1.102105 2.224776 3.387463 4.429275 3.738728 3.000598 3.093249 2.723803 3.139179 3.975312 4.464028 2.765382 4.515154 4.930318 5.516986 4.016457 5.545032 4.952931 2.422281 0.000000 2.782992 2.202291 2.828085 1.104640 2.177231 2.844558 4.264176 2.754551 3.388574 2.677181 3.493031 2.861390 4.610032 3.849624 4.048448 4.098450 5.856673 4.837022 5.423706 4.946511 6.202024 3.080707 1.795557 0.000000 2.093635 2.226066 2.756108 3.012746 3.171595 1.105742 3.081029 2.804246 4.254074 4.141409 4.244086 5.148510 4.481430 4.563176 5.447804 6.277933 5.795165 5.803427 6.570078 6.563734 6.722938 3.064482 4.052119 3.049293 0.000000 2.116405 2.221637 3.195768 3.318172 3.143157 1.106071 3.122074 3.993987 4.474937 4.462605 3.536361 5.629287 3.305802 4.879449 4.782859 6.868760 4.424322 6.265689 5.613969 7.145148 5.469528 2.359517 4.152682 3.898986 1.800479 0.000000 4.718868 2.748183 2.209415 4.237005 5.062056 3.336763 1.106703 3.506841 2.797922 6.515704 5.304353 7.243041 5.411527 7.390126 5.983301 8.620978 6.153966 8.742083 6.660225 9.296462 6.740449 2.486716 4.555144 4.775197 3.656741 3.115050 0.000000 5.538993 3.507551 2.202477 4.826260 5.919239 4.107161 1.106168 2.785247 2.750074 7.194880 6.522700 7.764964 6.840725 8.090330 7.196393 9.066895 7.742663 9.343800 8.056107 9.790014 8.309220 3.724770 5.192379 4.985685 3.972948 4.197507 1.788742 0.000000 4.234423 2.828636 2.215184 4.279856 4.980202 2.755129 1.106022 2.780397 3.506926 6.258491 5.639313 7.095038 5.744007 6.921991 6.600878 8.366872 6.757268 8.217099 7.497480 8.871933 7.570862 3.179352 4.954579 4.502642 2.524453 2.679117 1.789985 1.784866 0.000000 4.294724 2.912028 2.216179 2.896799 4.195214 3.643368 3.510648 1.105015 2.763732 4.799910 5.431448 4.905234 6.368583 5.802935 5.990643 5.967229 7.594692 6.721029 7.278095 6.800774 7.998319 3.877358 3.358794 2.194918 3.333164 4.594261 4.383812 3.784033 3.826591 0.000000 3.844502 2.861198 2.220377 3.471175 4.370476 2.885283 2.828478 1.105675 3.511238 5.143459 5.616028 5.682983 6.206773 5.835159 6.520115 6.752874 7.492186 6.877305 7.751739 7.293559 8.185411 3.870512 4.284671 3.009503 2.145028 3.662388 3.841667 3.200001 2.626278 1.787459 0.000000 5.269382 3.549328 2.189705 4.195324 5.474006 4.184385 2.729761 1.106207 2.780223 6.327764 6.553450 6.604048 7.259846 7.248500 7.191293 7.713664 8.416284 8.268473 8.354506 8.484525 8.913934 4.337717 4.642004 3.780396 3.714041 4.848822 3.762246 2.523072 3.059907 1.781847 1.782718 0.000000 4.996430 2.826273 2.212010 2.843627 4.371824 4.306485 3.506265 2.780029 1.105482 5.305260 4.965998 5.243450 5.975013 6.613809 5.019500 6.499725 6.859012 7.645844 6.041564 7.604265 6.892126 3.097013 2.462386 2.935611 4.612509 4.993568 3.825196 3.769979 4.383555 2.558590 3.800289 3.147990 0.000000 5.893963 3.510708 2.200874 4.175631 5.639709 4.814212 2.756278 2.774059 1.106250 6.741231 6.208299 6.867961 6.962637 7.940711 6.431214 8.138624 7.805695 9.059525 7.332298 9.154694 7.976042 3.694692 4.047979 4.258925 4.931332 5.278531 3.134073 2.516212 3.771062 3.097650 3.807192 2.569158 1.785692 0.000000 5.156473 2.758136 2.207720 3.458476 4.731826 4.211375 2.790429 3.503515 1.106688 6.006592 4.906374 6.249025 5.576624 7.235226 5.006519 7.616972 6.239406 8.442740 5.732400 8.616436 6.311963 2.439493 3.138503 3.993291 4.721890 4.511963 2.605816 3.113161 3.823494 3.793821 4.385814 3.796556 1.789517 1.789262 0.000000 4.097366 4.259939 5.161939 2.709165 2.786008 4.848483 6.611333 5.248134 5.240061 2.184090 3.512394 1.096293 4.886155 3.439477 3.357038 2.170436 5.853970 3.914823 4.653003 3.436775 5.765827 4.696338 2.490260 2.565055 5.298930 5.759558 6.897931 7.360564 6.932362 4.486558 5.546817 6.187280 4.447991 6.159802 5.560141 0.000000 2.344941 3.730345 5.219099 3.903875 2.751292 3.002826 5.536234 6.085758 6.104765 3.715443 2.163423 4.994477 1.094696 3.818018 3.425278 6.061279 2.187971 5.133287 3.915926 6.124061 3.448974 3.482984 4.460607 4.718060 3.920209 2.691323 5.273548 6.642085 5.321032 6.319049 5.862772 7.093062 6.296329 7.122555 5.894486 5.371967 0.000000 2.435935 4.770698 6.128232 4.133417 2.736414 3.891959 6.924243 6.252399 7.134223 2.169412 3.384014 3.428809 3.570835 1.093900 4.471940 3.916957 4.749414 2.182042 5.460644 3.446275 5.583861 5.210954 4.893728 4.268066 4.213580 4.350963 7.146773 7.936834 6.589980 6.082721 5.799710 7.339165 6.959245 8.116267 7.366848 4.339471 3.205588 0.000000 4.219831 4.088790 5.275980 2.996944 2.786353 4.838648 6.436841 6.056034 5.140964 3.116365 2.185528 2.997563 3.437545 4.290949 1.096819 4.108876 3.914812 5.128923 2.169348 5.058859 3.437928 3.869908 2.362695 3.724083 5.717396 5.353924 6.294695 7.301603 6.885167 5.654659 6.466450 6.995637 4.608355 6.195829 4.923347 2.575676 4.334942 4.826755 0.000000 5.814177 6.575318 7.458951 5.050423 4.745963 6.853651 8.907135 7.249005 7.622977 3.448504 5.435434 2.176560 6.640223 3.919229 5.257295 1.096057 7.528962 3.437969 6.342311 2.179570 7.407382 7.093852 4.979909 4.669377 7.131724 7.777328 9.282228 9.637701 9.098118 6.369256 7.368563 8.147870 6.772239 8.464397 8.025475 2.492382 7.043541 5.012956 4.533258 0.000000 4.794717 5.589134 6.997041 5.759593 4.752158 5.264339 7.158182 8.148104 7.524173 5.612130 3.446790 6.642416 2.176454 5.755061 3.914479 7.628625 1.096247 6.869387 3.436829 7.732489 2.178531 4.911836 5.922445 6.747251 6.272857 4.749332 6.556565 8.211416 7.124181 8.391579 8.104433 9.085440 7.736449 8.535787 6.975007 6.889916 2.519447 5.269137 5.010993 8.497420 0.000000 4.801646 6.931029 8.171755 5.949617 4.728019 6.226714 9.156757 8.018727 9.045013 3.445725 5.364714 3.914720 5.753124 2.174381 6.041267 3.436734 6.717037 1.096086 6.966940 2.179561 7.277187 7.459107 6.535094 5.793596 6.378795 6.813671 9.484197 10.099777 8.854344 7.590286 7.572524 9.066500 8.645544 9.993545 9.383433 5.010884 5.581393 2.511761 6.110318 4.345939 7.256055 0.000000 5.927063 5.813926 7.016518 5.164432 4.755176 6.473006 7.855839 8.100914 6.740431 5.217997 3.449558 5.286290 3.917461 6.067507 2.175114 6.173772 3.436901 6.855337 1.096108 6.905787 2.180750 5.175387 4.530283 6.068751 7.510350 6.619420 7.385904 8.732613 8.339482 7.876555 8.528067 8.983876 6.410219 7.753651 6.153134 5.000164 5.011934 6.377743 2.490906 6.548918 4.345877 7.662450 0.000000 6.091574 7.642747 8.715905 6.301718 5.474264 7.404427 9.986133 8.436068 9.249923 3.941154 6.158313 3.443784 6.991821 3.445603 6.356148 2.181381 7.893151 2.183257 7.336720 1.095898 8.056452 8.207611 6.574795 5.954274 7.575453 8.207476 10.376894 10.823265 9.912615 7.714519 8.235026 9.413540 8.577980 10.144480 9.657470 4.341277 7.137745 4.353576 6.002607 2.514564 8.660511 2.514377 7.739099 0.000000 6.157102 6.422529 7.747050 6.241563 5.494313 6.652065 8.175217 8.987208 7.792825 6.189236 3.943676 6.760951 3.446590 6.660599 3.443953 7.680306 2.182533 7.592723 2.182845 8.063013 1.095876 5.612716 5.952826 7.272692 7.744651 6.398083 7.510408 9.140845 8.453060 9.030883 9.217676 9.890628 7.785071 8.808013 7.086933 6.753690 4.358250 6.564763 4.341736 8.302969 2.514569 8.160194 2.515503 8.922811 0.000000 C20H24O 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 0 256.21339999999987 AuxInfo=1/0/N:7,8,9,20,21,16,18,17,19,12,14,13,15,4,6,10,11,2,3,5,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3/rA:45OCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s1s2;s3;s3;s3;s5;s5;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s2;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3674504 0.2437714 0.1809644 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= 15225 NPrTT= 76758 LenC2= 13763 LenP2D= 43810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.54D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 251 252 252 252 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -850.201468437774 -850.331575290769 -0.130106852995 -850.569492319004 -0.237917028235 -850.569463415838 0.000028903166 -850.580329530239 -0.010866114401 -850.581144401981 -0.000814871742 -850.581171089823 -0.000026687841 -850.581178990172 -0.000007900349 -850.581233772610 -0.000054782438 -850.581234059115 -0.000000286505 -850.581234088875 -0.000000029759 -850.581234375573 -0.000000286699 -850.581234381983 -0.000000006410 -850.581234382292 -0.000000000309 -850.581234382363 -0.000000000071 -850.581234382358 0.000000000005 -850.581234382 16 8.459753165475e+02 -5.307128629852e+03 1.945004817297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072886. IVT= 221860 IEndB= 221860 NGot= 939524096 MDV= 381138071 LenX= 381138071 LenY= 381071066 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864142. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.49D+02 7.92D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 7.27D+01 1.59D+00. 135 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.21D-01 5.36D-02. 135 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 7.13D-05 6.62D-04. 75 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.63D-08 1.51D-05. 3 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.48D-12 9.78D-08. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 8.09D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 621 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.602 -13.720 216.038 4.945 -6.802 195.588 317.263 -29.100 365.765 10.915 -23.578 415.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5140.900S 2018-01-29T17:54:27.000+01:00 -18.75384 -9.96278 -9.93418 -9.91828 -9.90965 -9.90937 -9.90495 -9.90314 -9.90184 -9.90160 -9.90153 -9.90119 -9.90066 -9.89966 -9.89885 -9.89736 -9.89614 -9.89415 -9.88354 -9.88287 -9.88236 -0.92932 -0.77696 -0.76730 -0.75326 -0.71493 -0.68313 -0.66923 -0.66741 -0.66604 -0.63744 -0.61656 -0.61512 -0.56269 -0.55563 -0.53771 -0.53423 -0.52937 -0.49813 -0.47910 -0.46494 -0.45203 -0.43166 -0.42359 -0.40860 -0.40489 -0.39719 -0.39254 -0.38719 -0.38436 -0.37782 -0.37007 -0.36832 -0.36485 -0.35750 -0.35561 -0.34121 -0.33306 -0.32298 -0.32030 -0.31638 -0.31216 -0.31075 -0.30286 -0.29937 -0.29336 -0.29022 -0.28120 -0.27381 -0.27173 -0.25500 -0.22356 -0.22160 -0.21832 -0.20767 -0.19914 -0.04161 -0.03736 -0.02663 -0.02171 0.05135 0.06762 0.08234 0.08936 0.09249 0.09751 0.10207 0.10809 0.11070 0.11397 0.11870 0.12375 0.12635 0.13598 0.13792 0.13904 0.14208 0.14294 0.14988 0.15554 0.16279 0.16687 0.16758 0.17267 0.17727 0.17813 0.18132 0.19377 0.19831 0.20377 0.20711 0.21370 0.22240 0.22713 0.23064 0.23371 0.24017 0.24774 0.25429 0.26450 0.27039 0.27320 0.27709 0.28005 0.28573 0.28703 0.28956 0.29641 0.29865 0.30835 0.31302 0.31761 0.32335 0.33100 0.33691 0.34463 0.35016 0.35715 0.35772 0.36163 0.36466 0.37188 0.37377 0.37906 0.38338 0.38912 0.39717 0.40082 0.40445 0.40912 0.41374 0.41552 0.41910 0.42850 0.43465 0.43739 0.44320 0.45061 0.45649 0.46605 0.47222 0.48111 0.49192 0.49697 0.50487 0.51547 0.52349 0.53675 0.54079 0.55243 0.56755 0.57545 0.58952 0.59110 0.60827 0.62569 0.62742 0.63690 0.64302 0.65998 0.66431 0.67140 0.68113 0.70433 0.71325 0.72660 0.75381 0.76671 0.79417 0.82417 0.85150 0.87846 0.89981 0.92141 0.92362 0.93460 0.94170 0.94390 0.95460 0.95958 0.97473 0.99580 1.00078 1.02235 1.03176 1.03722 1.05007 1.05373 1.05811 1.08148 1.08866 1.11004 1.11358 1.12533 1.13448 1.15052 1.15421 1.16265 1.17794 1.19886 1.21323 1.22078 1.23999 1.25936 1.26881 1.29008 1.30102 1.31974 1.32260 1.34245 1.37390 1.38892 1.40819 1.49147 1.51800 1.56130 1.86207 22.30024 22.40048 22.50190 22.55044 22.56380 22.56604 22.58400 22.59785 22.63153 22.64705 22.64901 22.65306 22.67734 22.69115 22.69438 22.70214 22.71551 22.73380 22.77856 22.80841 41.61391 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O 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 -0.301323 -0.107226 0.286246 -0.604657 0.092654 -0.385771 -0.737096 -0.732964 -0.734377 0.410659 0.400543 -0.392513 -0.376937 -0.381918 -0.382898 -0.255855 -0.227862 -0.224896 -0.243620 -0.243287 -0.245689 0.250133 0.236105 0.238167 0.210788 0.207477 0.214612 0.211502 0.222179 0.214191 0.212252 0.212411 0.222305 0.210996 0.213336 0.225167 0.265192 0.259585 0.218400 0.222091 0.223559 0.222786 0.222867 0.226006 0.226678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C C C C C C C C C C C -0.301323 0.142906 0.286246 -0.130385 0.092654 0.032494 -0.088803 -0.094110 -0.087740 0.410659 0.400543 -0.167346 -0.111746 -0.122333 -0.164497 -0.033764 -0.004303 -0.002110 -0.020753 -0.017281 -0.019011 0.00000 -6.68353083e-01 1.02736246e-01 5.05508054e-01 2.11601617e+02 -1.37197284e+01 2.16038267e+02 4.94543685e+00 -6.80165005e+00 1.95588172e+02 -10.0132 -6.9353 -0.0004 0.0004 0.0006 4.1529 18.2091 32.9931 41.4281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1457 32.9751 41.3056 45.3703 57.7451 75.7001 106.2489 167.1055 188.5547 208.9753 216.9362 233.6666 251.4786 257.8495 264.7974 285.1048 312.1929 323.8843 342.5116 364.1130 377.1869 400.1323 405.1783 427.0485 467.6067 494.7130 509.9412 522.5209 572.6796 608.6302 615.6080 616.0984 660.3585 700.7325 709.4330 722.1713 753.6021 759.8492 781.5358 840.8335 849.6455 855.5543 856.7247 909.1681 913.8774 923.0931 925.4155 931.2725 936.2004 940.4839 962.5698 973.9935 979.7894 986.8858 989.2883 990.9245 993.9420 999.4423 1008.2822 1020.6427 1026.7000 1031.5544 1048.2642 1073.8157 1081.2010 1095.4080 1103.2263 1143.9634 1169.3065 1171.2889 1171.8793 1184.3488 1190.4829 1206.0529 1218.5831 1230.4911 1233.7283 1256.2718 1281.9557 1306.5651 1313.8177 1320.6454 1327.8214 1350.7128 1372.6335 1375.9251 1378.2607 1381.4343 1403.1690 1429.6900 1435.2056 1455.8281 1460.9522 1465.6061 1468.5259 1474.7571 1479.3599 1481.6574 1487.0181 1492.8209 1496.2615 1587.8843 1591.8040 1607.2692 1613.2881 2965.7742 2968.9791 2972.5934 2978.2683 2988.9597 3019.6026 3044.0128 3061.2126 3063.1152 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