Gaussian 09 GINC-KIMIK2072 CBGUSER 000191486 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 358.14989999999983 0 1 AuxInfo=1/0/N:26,23,16,21,25,22,15,19,13,17,14,24,20,18,12,11,9,2,5,3,10,7,8,4,6,1/CRV:6.3,12.3,13.3,17.1,21.1,23.1/rA:49OOOOOOOO1O1O1ONCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s13;s2s13;s15;s3s14;s1s4s16;s5s17;s7s8s18;s6s19;s9s12;s22;s6s10;s11s24;s25;s13;s14;s15;s16;s16;s17;s19;s12;s2;s21;s21;s3;s4;s5;s23;s23;s23;s7;s25;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2294.inp" -scrdir="/scratch/" chk=000191486.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191486 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 16 16 16 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 19 19 21 21 22 23 23 23 24 25 25 26 26 26 14 18 15 35 17 38 18 39 19 40 21 24 20 44 20 22 24 25 49 13 22 34 14 15 27 17 28 16 29 18 30 31 19 32 20 21 33 36 37 23 41 42 43 25 26 45 46 47 48 1.4571 1.4302 1.433 0.9793 1.4269 1.0016 1.3959 0.9959 1.4341 0.9913 1.4515 1.3809 1.3623 0.9996 1.2052 1.2254 1.2031 1.4208 0.9878 1.4819 1.4008 1.0194 1.5516 1.5509 1.1303 1.5474 1.1148 1.5322 1.1178 1.5222 1.1177 1.1081 1.551 1.12 1.5654 1.5398 1.1179 1.106 1.1048 1.4976 1.0991 1.1043 1.1 1.5389 1.5178 1.1176 1.1042 1.0982 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 17 18 19 21 20 25 13 13 22 12 12 12 14 14 15 1 1 1 13 13 17 2 2 2 13 13 16 15 15 15 18 18 30 3 3 3 14 14 19 1 1 1 4 4 16 5 5 5 17 17 21 7 7 8 6 6 6 19 19 36 9 9 12 22 22 22 41 41 42 6 6 10 11 11 11 24 24 26 25 25 25 46 46 47 1 2 3 4 5 6 7 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 35 38 39 40 24 44 49 22 34 34 14 15 27 15 27 27 13 17 28 17 28 28 13 16 29 16 29 29 18 30 31 30 31 31 14 19 32 19 32 32 4 16 20 16 20 20 17 21 33 21 33 33 8 18 18 19 36 37 36 37 37 12 23 23 41 42 43 42 43 43 10 25 25 24 26 45 26 45 45 46 47 48 47 48 48 117.3385 111.0272 109.8902 111.4091 109.7617 117.9163 113.3194 111.0867 120.9178 115.8241 120.0295 109.7505 109.8008 109.7984 109.4882 108.8832 109.1003 109.7333 104.6558 107.1609 112.4494 112.1127 110.329 104.2691 110.641 108.4832 110.1271 112.2961 110.8297 110.6024 110.3728 111.6403 108.4224 110.7425 104.8717 111.1737 103.8512 109.0013 113.4575 108.2527 111.0139 104.8951 114.2583 106.6051 107.6023 110.537 112.6774 111.3797 102.3364 109.8328 112.4469 108.8136 111.9239 122.2471 109.2163 128.5227 109.5448 102.7696 109.9964 112.0833 111.6562 110.4311 120.7828 123.5535 115.5755 112.939 110.1229 112.1685 106.8473 107.8086 106.6183 122.7436 108.1815 129.074 108.0023 112.3902 102.88 109.2858 111.1494 112.9249 112.0752 112.983 110.5553 106.7637 106.9684 107.1654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 14 14 14 35 35 35 38 38 38 39 39 39 40 40 40 24 24 24 21 21 44 44 49 49 49 22 22 22 34 34 34 13 13 34 34 12 12 12 15 15 15 27 27 27 12 12 12 14 14 14 27 27 27 1 1 1 13 13 13 28 28 28 2 2 2 13 13 13 29 29 29 15 15 15 30 30 30 31 31 31 3 3 3 14 14 14 32 32 32 1 1 4 4 16 16 5 5 5 17 17 17 33 33 33 9 9 9 12 12 12 6 6 6 10 10 10 11 11 11 24 24 24 45 45 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 14 14 14 18 18 18 15 15 15 17 17 17 18 18 18 19 19 19 21 21 21 24 24 20 20 25 25 25 13 13 13 13 13 13 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 13 17 28 4 16 20 13 16 29 14 19 32 1 16 20 17 21 33 19 36 37 10 25 8 18 24 26 45 14 15 27 14 15 27 9 23 9 23 1 17 28 1 17 28 1 17 28 2 16 29 2 16 29 2 16 29 3 19 32 3 19 32 3 19 32 18 30 31 18 30 31 18 30 31 1 4 20 1 4 20 1 4 20 5 21 33 5 21 33 5 21 33 7 8 7 8 7 8 6 36 37 6 36 37 6 36 37 41 42 43 41 42 43 11 26 45 11 26 45 46 47 48 46 47 48 46 47 48 -52.7945 -173.668 69.165 167.6093 50.0223 -75.1243 173.1367 54.7634 -67.0104 81.6552 -155.9885 -37.595 46.8375 168.8705 -67.7086 71.2164 -168.4287 -49.4045 -81.5492 159.1421 41.5374 -6.791 173.5257 -0.5131 178.2375 60.9428 -59.6859 178.5542 96.0656 -143.536 -23.586 -104.2349 16.1634 136.1134 -14.0213 169.2745 -172.8771 10.4187 176.2003 -67.7566 57.2467 55.6124 171.6556 -63.3412 -63.5902 52.453 177.4562 62.712 -178.5637 -54.5356 -176.7308 -58.0065 66.0217 -57.6622 61.062 -174.9098 64.4431 -52.1687 -175.8603 -54.6133 -171.2251 65.0834 179.4121 62.8003 -60.8913 168.4315 48.4485 -67.775 53.6874 -66.2956 177.481 -71.1855 168.8315 52.6081 -48.8365 -164.8618 73.0348 72.3094 -43.7159 -165.8193 -173.1451 70.8296 -51.2738 -131.2883 114.5079 -10.0706 -10.4562 -124.66 110.7615 111.7144 -2.4894 -127.0679 -83.0912 95.5581 30.3718 -150.9789 150.8043 -30.5464 -155.9942 -42.5945 81.9067 -36.3834 77.0163 -158.4825 86.4641 -160.1362 -35.635 -121.7072 -2.351 116.2163 54.895 174.2513 -67.1814 140.7176 -96.7318 28.568 -38.9393 83.6112 -151.089 -167.1675 72.1631 -47.9306 72.946 -47.7233 -167.8171 -51.319 -171.9884 67.9179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 294 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 49 49 49 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= 104811 LenC2= 17446 LenP2D= 53620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.92D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00116 0.00143 0.00303 0.00426 0.00532 0.00548 0.00595 0.00693 0.00780 0.00907 0.00980 0.01208 0.01245 0.01343 0.01461 0.01903 0.02123 0.02389 0.02589 0.03058 0.03272 0.03500 0.03868 0.04103 0.04189 0.04289 0.04472 0.04601 0.04615 0.04794 0.04848 0.05021 0.05067 0.05317 0.05513 0.05573 0.05656 0.05722 0.05815 0.05939 0.06056 0.06125 0.06432 0.06614 0.07007 0.07216 0.07693 0.07824 0.08072 0.08134 0.08212 0.08689 0.09199 0.10645 0.11850 0.12625 0.14293 0.14561 0.15000 0.15553 0.15573 0.15859 0.15866 0.16015 0.16036 0.16046 0.16090 0.16159 0.16193 0.16387 0.16581 0.16964 0.17361 0.17487 0.17657 0.18804 0.19902 0.20416 0.20715 0.21475 0.22360 0.23838 0.24455 0.24795 0.25158 0.25337 0.25496 0.25998 0.26175 0.26725 0.26953 0.28058 0.28436 0.28733 0.28947 0.29459 0.30523 0.30648 0.31531 0.31672 0.31778 0.31806 0.31841 0.32066 0.32401 0.32788 0.32811 0.33024 0.33141 0.33195 0.33347 0.33753 0.33815 0.33847 0.33922 0.34467 0.35110 0.36013 0.36709 0.39034 0.40149 0.40608 0.42056 0.42617 0.44420 0.44691 0.45146 0.47347 0.47876 0.48365 0.48916 0.49345 0.49930 0.50658 0.51480 0.53344 0.85220 0.97601 1.02309 1.74429 RFO step: Lambda=-1.70165948D-07. 1 2 3 0.00135186 0.00000258 0.00000000 0.00000249 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 2.82099 2.78313 2.78026 1.87217 2.74605 1.91054 2.70686 1.87806 2.78297 1.87806 2.81334 2.61455 2.64813 1.87978 2.35457 2.41365 2.37218 2.76465 1.88274 2.79108 2.60521 1.93194 2.94125 2.91444 2.09053 2.92058 2.10135 2.91050 2.10345 2.89303 2.08594 2.08823 2.94046 2.10263 2.94140 2.90847 2.08963 2.08145 2.08367 2.87349 2.08441 2.08406 2.08589 2.89612 2.91962 2.08760 2.08556 2.08476 2.08444 2.00257 1.90648 1.86361 1.90191 1.88298 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2.08366 2.87333 2.08435 2.08408 2.08597 2.89611 2.91958 2.08761 2.08555 2.08476 2.08444 2.00258 1.90657 1.86374 1.90204 1.88301 2.03228 1.93766 1.87300 2.16151 2.03138 2.04815 1.96907 1.89503 1.89926 1.90399 1.88846 1.90740 1.90075 1.85893 1.90629 1.99014 1.91796 1.88772 1.85492 1.94527 1.91158 1.93780 1.90974 1.90387 1.95623 1.91168 1.92579 1.86167 1.90863 1.89801 1.96091 1.85630 1.93421 1.94923 1.85168 1.91246 1.87012 1.94231 1.88054 1.88153 1.90943 1.97700 1.97369 1.78990 1.94002 1.97046 1.85689 1.93498 2.15181 1.91162 2.21975 1.96939 1.81873 1.90888 1.91359 1.92120 1.92994 2.13977 2.11135 2.03207 1.98134 1.90657 1.89865 1.90374 1.89944 1.87095 2.16869 1.96071 2.15369 1.89921 1.94302 1.86325 1.94470 1.89613 1.91517 1.94269 1.93238 1.88885 1.89239 1.90692 1.90013 -1.02844 3.10113 1.06628 3.01073 0.95783 -1.21939 3.09306 0.97961 -1.12882 1.41135 -2.73414 -0.65673 0.95281 3.04505 -1.08127 1.30038 -2.85548 -0.78694 -1.39387 2.81465 0.75080 -0.03651 3.11913 0.00829 -3.13258 0.42392 -1.72599 2.46736 1.60203 -2.56848 -0.49400 -1.85630 0.25638 2.33086 -0.17878 2.96064 -3.00083 0.13859 3.12389 -1.08610 1.03641 1.01632 3.08952 -1.07116 -1.05707 1.01613 3.13863 1.02317 3.14141 -1.03936 -3.10772 -0.98948 1.11294 -1.04619 1.07206 -3.10871 1.21482 -0.86943 -2.95230 -0.88201 -2.96627 1.23405 -3.02115 1.17778 -0.90508 2.99054 0.92783 -1.16103 0.92619 -1.13653 3.05779 -1.17971 3.04077 0.95190 -0.88236 -2.92833 1.23962 1.20981 -0.83616 -2.95141 -3.02372 1.21350 -0.90174 -2.65739 1.60328 -0.52292 -0.51234 -2.53485 1.62213 1.53421 -0.48830 -2.61451 -1.02723 2.11512 1.00024 -2.14060 3.09969 -0.04115 -2.87742 -0.85878 1.26798 -0.74790 1.27074 -2.88569 1.33368 -2.93087 -0.80410 -3.06950 -0.94078 1.09620 0.07423 2.20295 -2.04326 2.82998 -1.30431 0.80760 -0.29771 1.85119 -2.32008 -3.02528 1.15164 -0.92958 1.13423 -0.97203 -3.05325 -0.96651 -3.07278 1.12919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000019 0.008990 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.855386e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 19 19 21 21 22 23 23 23 24 25 25 26 26 26 14 18 15 35 17 38 18 39 19 40 21 24 20 44 20 22 24 25 49 13 22 34 14 15 27 17 28 16 29 18 30 31 19 32 20 21 33 36 37 23 41 42 43 25 26 45 46 47 48 1.4928 1.4728 1.4713 0.9907 1.4531 1.011 1.4324 0.9938 1.4727 0.9938 1.4888 1.3836 1.4013 0.9947 1.246 1.2772 1.2553 1.463 0.9963 1.477 1.3786 1.0223 1.5564 1.5423 1.1063 1.5455 1.112 1.5402 1.1131 1.5309 1.1038 1.105 1.556 1.1127 1.5565 1.5391 1.1058 1.1015 1.1026 1.5206 1.103 1.1028 1.1038 1.5326 1.545 1.1047 1.1036 1.1032 1.103 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 15 17 18 19 21 20 25 13 13 22 12 12 12 14 14 15 1 1 1 13 13 17 2 2 2 13 13 16 15 15 15 18 18 30 3 3 3 14 14 19 1 1 1 4 4 16 5 5 5 17 17 21 7 7 8 6 6 6 19 19 36 9 9 12 22 22 22 41 41 42 6 6 10 11 11 11 24 24 26 25 25 25 46 46 47 1 2 3 4 5 6 7 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 35 38 39 40 24 44 49 22 34 34 14 15 27 15 27 27 13 17 28 17 28 28 13 16 29 16 29 29 18 30 31 30 31 31 14 19 32 19 32 32 4 16 20 16 20 20 17 21 33 21 33 33 8 18 18 19 36 37 36 37 37 12 23 23 41 42 43 42 43 43 10 25 25 24 26 45 26 45 45 46 47 48 47 48 48 114.7387 109.2335 106.7772 108.9711 107.8867 116.4437 111.02 107.3162 123.8509 116.3886 117.3537 112.8202 108.585 108.8193 109.0806 108.1992 109.2888 108.9055 106.5048 109.2169 114.0313 109.8891 108.1639 106.2822 111.4586 109.5223 111.0264 109.4189 109.0839 112.073 109.5348 110.3383 106.6695 109.3546 108.7553 112.3459 106.3598 110.8244 111.6819 106.0922 109.5794 107.1477 111.2948 107.7593 107.8076 109.3859 113.267 113.0786 102.5506 111.1512 112.9049 106.395 110.8687 123.2891 109.5225 127.1884 112.8417 104.2034 109.3695 109.6438 110.0744 110.5759 122.5985 120.9749 116.4264 113.5036 109.2317 108.8034 109.0671 108.8248 107.2208 124.2579 112.3365 123.4006 108.817 111.3344 106.7437 111.427 108.6446 109.727 111.3085 110.7215 108.2171 108.4256 109.2572 108.8718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 18 14 14 14 35 35 35 38 38 38 39 39 39 40 40 40 24 24 24 21 21 44 44 49 49 49 22 22 22 34 34 34 13 13 34 34 12 12 12 15 15 15 27 27 27 12 12 12 14 14 14 27 27 27 1 1 1 13 13 13 28 28 28 2 2 2 13 13 13 29 29 29 15 15 15 30 30 30 31 31 31 3 3 3 14 14 14 32 32 32 1 1 4 4 16 16 5 5 5 17 17 17 33 33 33 9 9 9 12 12 12 6 6 6 10 10 10 11 11 11 24 24 24 45 45 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 7 7 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 25 25 14 14 14 18 18 18 15 15 15 17 17 17 18 18 18 19 19 19 21 21 21 24 24 20 20 25 25 25 13 13 13 13 13 13 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 13 17 28 4 16 20 13 16 29 14 19 32 1 16 20 17 21 33 19 36 37 10 25 8 18 24 26 45 14 15 27 14 15 27 9 23 9 23 1 17 28 1 17 28 1 17 28 2 16 29 2 16 29 2 16 29 3 19 32 3 19 32 3 19 32 18 30 31 18 30 31 18 30 31 1 4 20 1 4 20 1 4 20 5 21 33 5 21 33 5 21 33 7 8 7 8 7 8 6 36 37 6 36 37 6 36 37 41 42 43 41 42 43 11 26 45 11 26 45 46 47 48 46 47 48 46 47 -58.9232 177.6799 61.09 172.5051 54.8746 -69.8768 177.2046 56.1109 -64.6929 80.8588 -156.6632 -37.6299 54.5001 174.3875 -62.0491 74.5221 -163.5889 -45.0705 -79.8581 161.2675 43.0213 -2.0292 178.7593 0.4843 -179.438 24.376 -98.8148 141.4549 91.7791 -147.1797 -28.3125 -106.3402 14.701 133.5681 -10.2217 169.6626 -171.9416 7.9427 178.9982 -62.2182 59.4019 58.2395 177.023 -61.3569 -60.5545 58.2291 179.8491 58.5996 179.9705 -59.5712 -178.0832 -56.7123 63.746 -59.9716 61.3993 -178.1424 69.6113 -49.8055 -169.1482 -50.5292 -169.9459 70.7114 -173.0979 67.4854 -51.8573 171.362 53.177 -66.5168 53.0784 -65.1065 175.1997 -67.578 174.237 54.5433 -50.557 -167.7873 71.0406 69.3159 -47.9144 -169.0865 -173.2378 69.5319 -51.6401 -152.2868 91.8352 -29.9964 -29.3904 -145.2684 92.9 87.8681 -28.0099 -149.8415 -58.7101 121.3714 57.4511 -122.4674 177.7296 -2.1889 -164.8401 -49.179 72.6743 -42.8329 72.8283 -165.3185 76.4427 -167.8962 -46.0429 -175.5821 -53.6443 63.1003 4.5316 126.4693 -116.7861 162.1072 -74.7575 46.2462 -17.1122 106.0231 -132.9732 -173.3179 65.9991 -53.2476 64.9961 -55.6869 -174.9336 -55.373 -176.0559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.14989999999983 AuxInfo=1/0/N:26,23,16,21,25,22,15,19,13,17,14,24,20,18,12,11,9,2,5,3,10,7,8,4,6,1/CRV:6.3,12.3,13.3,17.1,21.1,23.1/rA:49OOOOOOOO1O1O1ONCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s13;s2s13;s15;s3s14;s1s4s16;s5s17;s7s8s18;s6s19;s9s12;s22;s6s10;s11s24;s25;s13;s14;s15;s16;s16;s17;s19;s12;s2;s21;s21;s3;s4;s5;s23;s23;s23;s7;s25;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.160108 0.000000 2.837510 5.070066 0.000000 2.240642 4.753321 4.673774 0.000000 2.575979 6.360170 3.461046 4.247177 0.000000 4.965603 7.420609 3.337451 7.097647 3.573820 0.000000 2.996316 5.817407 5.739389 2.594170 3.614955 7.032514 0.000000 3.231488 4.386053 5.780847 3.553328 4.292618 7.006371 2.249597 0.000000 4.566985 4.326397 2.778485 6.420636 5.471652 4.272964 7.369085 6.537120 0.000000 5.843991 8.725057 3.802177 7.642769 4.511052 2.269663 7.986312 8.463186 5.417561 0.000000 7.841361 9.680296 5.325662 9.833396 6.840105 3.477621 10.279898 10.274980 5.556936 2.867515 0.000000 3.757270 2.808297 3.601390 5.513237 4.970357 4.982864 5.992176 4.649054 2.284912 6.626754 7.261985 0.000000 2.461140 2.356783 2.944077 4.069221 4.251704 5.100731 4.883885 3.879512 2.812105 6.432384 7.579660 1.481857 0.000000 1.457115 3.740196 2.454729 3.598461 2.702821 4.149809 3.933224 3.417158 3.464261 5.480778 7.070782 2.481359 1.551560 0.000000 2.883074 1.433002 4.320131 3.698535 5.025610 6.511596 4.474131 3.128287 4.219254 7.854527 9.124849 2.481597 1.550921 2.533430 0.000000 2.480181 2.439094 4.529630 2.355991 4.945425 7.056227 3.680417 3.001293 5.191338 8.081084 9.719486 3.831599 2.527541 2.952527 1.532218 0.000000 2.378800 4.924514 1.426915 4.569166 2.466628 2.760544 4.983362 4.833753 3.025549 3.965023 5.572688 3.076858 2.575955 1.547428 3.923731 4.321259 0.000000 1.430206 3.767278 4.127658 1.395924 3.687450 6.345169 2.389646 2.500687 5.486263 7.268190 9.242809 4.274868 2.908800 2.466332 2.511179 1.522157 3.730064 0.000000 2.823124 6.266302 2.345530 4.783934 1.434128 2.443992 4.791366 5.208833 4.469042 3.278787 5.514661 4.539913 3.964427 2.590580 5.105968 5.210450 1.551044 4.207362 0.000000 2.403282 4.511698 5.178314 2.435662 3.692493 6.704072 1.362323 1.205237 6.391207 7.884645 9.908155 4.813900 3.742821 3.068356 3.167946 2.570014 4.396149 1.565448 4.626202 0.000000 4.258875 7.362445 3.425447 6.261173 2.317599 1.451472 5.897561 6.168101 4.991711 2.727956 4.740483 5.210970 5.021788 3.732019 6.244039 6.563317 2.569144 5.597285 1.539788 5.778384 0.000000 4.652849 3.763651 3.551465 6.505448 5.613514 4.709582 7.178880 6.003713 1.225366 6.227156 6.368429 1.400826 2.508258 3.373164 3.718974 4.962586 3.356484 5.387122 4.846815 6.077495 5.314155 0.000000 6.045350 4.624994 4.956230 7.895516 6.801639 5.480424 8.374610 6.962286 2.402712 7.147996 6.774762 2.452862 3.834688 4.693074 4.801550 6.193715 4.664371 6.706657 6.059505 7.228201 6.257199 1.497626 0.000000 5.660158 8.120049 3.503962 7.664298 4.451866 1.380852 7.931913 8.086186 4.577470 1.203110 2.395488 5.798434 5.835696 5.009529 7.316676 7.759830 3.480467 7.084094 3.146779 7.653660 2.426982 5.299825 6.090257 0.000000 6.562145 8.301690 4.095857 8.621927 5.722745 2.366690 9.055180 8.923356 4.251110 2.479898 1.420763 5.854921 6.183980 5.703542 7.727039 8.373027 4.240900 7.942260 4.377889 8.597162 3.736831 5.019893 5.530751 1.538935 0.000000 6.227052 7.480543 3.496264 8.169503 6.002238 3.212567 8.998739 8.778186 3.293836 3.234064 2.442376 5.283986 5.560470 5.398888 7.101934 7.741563 4.047565 7.529904 4.594664 8.408776 4.447647 4.290008 4.911689 2.493002 1.517822 0.000000 2.743164 2.579447 2.535227 4.131223 4.695154 5.278154 5.471756 4.774262 2.499967 6.268048 7.357323 2.146628 1.130265 2.195440 2.197741 2.777810 2.759769 3.265819 4.172387 4.435420 5.326742 2.629073 4.060283 5.758185 6.020818 5.169666 0.000000 2.079575 4.132268 3.412952 4.036279 2.585454 4.292084 3.634464 2.820978 4.150019 5.909205 7.483112 2.750249 2.225405 1.114831 2.835941 3.382654 2.199098 2.784542 2.875945 2.770161 3.722900 3.802156 4.897272 5.374988 6.116945 6.031737 3.143084 0.000000 3.337410 2.078104 5.021253 4.172720 5.107168 6.731423 4.293877 2.481775 4.824736 8.294314 9.559278 2.734173 2.229392 2.862276 1.117773 2.194341 4.334677 2.870390 5.394393 2.934474 6.381737 4.112139 4.980507 7.697751 8.143571 7.679747 3.147859 2.712600 0.000000 2.837370 2.630587 4.379562 2.476667 5.413090 7.285728 4.444670 4.089126 5.108826 8.058163 9.652447 4.187871 2.831725 3.415575 2.188468 1.117721 4.530187 2.154433 5.466988 3.510850 6.895844 5.089490 6.389930 7.807308 8.356653 7.566565 2.613809 4.108724 3.116730 0.000000 3.423170 2.792346 5.634812 2.720116 5.774825 8.089397 3.811599 3.023440 6.193723 9.149328 10.817060 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4.991443 5.783693 2.542783 1.544998 0.000000 2.707573 2.644251 2.617629 4.249227 4.840024 5.440598 5.285317 4.914824 2.612094 6.256221 7.491922 2.111735 1.106263 2.172983 2.174754 2.787997 2.818234 3.298218 4.193684 4.421324 5.382896 2.658126 4.099213 5.886855 6.405690 5.500478 0.000000 2.134882 4.121106 3.423235 4.087807 2.580652 4.729000 3.194705 3.094928 4.224263 6.022400 7.941056 2.790239 2.199230 1.111985 2.775764 3.319444 2.167161 2.767677 2.850145 2.699034 3.951234 3.815092 4.950845 5.687585 6.703222 6.431717 3.097609 0.000000 3.320256 2.120867 5.004770 4.182046 5.034781 7.037991 4.188653 2.566553 4.858746 8.254190 9.930872 2.692994 2.181522 2.785929 1.113098 2.175350 4.243215 2.851016 5.268300 2.906303 6.462244 4.064593 4.946282 7.895551 8.695737 8.062273 3.093806 2.573818 0.000000 2.766231 2.690703 4.577935 2.503803 5.584666 7.381083 4.535502 4.011310 5.223334 7.751193 9.420039 4.156955 2.821055 3.379472 2.174288 1.103833 4.579830 2.128773 5.446409 3.492256 6.926156 5.110527 6.407950 7.734093 8.504974 7.754407 2.615810 4.024970 3.087679 0.000000 3.424332 2.807410 5.815434 2.721343 5.879178 8.292756 4.043200 2.796315 6.297891 8.904197 10.773937 4.630312 3.501030 3.926483 2.185479 1.105041 5.403706 2.164759 6.155009 2.755259 7.613385 5.857607 6.963384 8.858986 9.755475 9.111225 3.814572 4.099040 2.480192 1.795536 0.000000 3.374381 5.227669 2.121150 5.709138 3.018243 2.714909 5.187022 5.481481 2.807886 4.452553 5.863012 2.836651 2.889392 2.140075 4.270032 5.019889 1.112665 4.606295 2.195364 4.960525 2.622020 2.908526 4.021668 3.747634 4.509877 4.236889 3.273662 2.388822 4.418616 5.325843 6.007576 0.000000 2.823361 6.610378 2.386257 4.602062 2.136999 2.930885 4.384855 5.828149 4.942611 2.830680 5.277707 5.182505 4.346220 3.048187 5.408465 5.267471 2.148325 4.214358 1.105786 4.781227 2.191827 5.464166 6.827642 3.117766 4.475433 4.712773 4.330184 3.576598 5.766575 5.332811 6.244440 3.028131 0.000000 4.410518 2.638011 4.533876 6.021900 5.582353 6.267959 5.972845 4.755727 3.217292 7.888735 8.992210 1.022341 2.137490 3.172125 2.501241 4.020054 3.954242 4.664835 5.347545 4.942024 6.152074 2.059363 2.570151 7.197923 7.643029 6.827943 2.914279 3.138834 2.408993 4.510474 4.623682 3.604746 6.012780 0.000000 4.782297 0.990710 6.103967 4.997889 7.118672 8.675902 6.072653 4.410627 5.446058 9.668060 11.026060 3.705671 3.287216 4.530104 2.026423 2.647442 5.856613 4.108809 7.078533 4.701288 8.348871 4.745552 5.463125 9.320189 9.887555 8.947061 3.545223 4.751082 2.417372 2.908705 2.555476 6.110725 7.347574 3.404326 0.000000 4.727559 7.602145 3.907773 6.839579 2.482556 2.057743 5.483999 6.496605 5.267279 3.792339 5.632041 5.337395 5.265970 4.010114 6.423466 6.877942 2.928776 5.968267 2.172972 5.887898 1.101458 5.436755 6.292232 3.289606 4.467436 5.063095 5.701474 3.825371 6.344850 7.294252 7.774169 2.620629 3.089473 5.929471 8.391705 0.000000 4.925001 8.454366 4.063059 6.765476 2.694251 2.126276 5.690420 7.212727 6.096955 2.524747 4.869322 6.470053 6.071573 4.702736 7.224984 7.346572 3.516432 6.241136 2.179355 6.349934 1.102629 6.548814 7.603062 2.614615 4.083546 4.990958 6.269587 4.787798 7.324119 7.591576 8.273629 3.703917 2.448986 7.199719 9.230685 1.811814 0.000000 3.586014 4.875590 1.011017 5.644055 4.472496 3.477745 6.194089 6.453555 1.713845 4.354060 5.218942 3.044464 2.811409 2.825169 4.309125 4.884153 1.995481 4.819465 3.253725 5.779235 3.933554 2.653892 4.031610 3.761308 4.080302 3.182752 2.350853 3.730505 4.959997 4.712038 5.973860 2.237392 3.377898 4.064683 5.829323 4.422675 4.830675 0.000000 2.474381 5.704653 5.126417 0.993827 4.147038 7.004475 2.465045 3.790528 7.034486 6.847431 9.217751 6.126322 4.712963 3.924182 4.503930 3.267917 4.762093 1.991250 4.568995 2.628345 6.033339 7.100856 8.520087 7.272946 8.498358 8.338719 4.805892 4.238535 4.827203 3.415140 3.638221 5.751765 4.199237 6.578564 5.906106 6.506424 6.243393 5.847669 0.000000 2.222842 6.124555 3.845651 3.647578 0.993825 4.480061 2.245120 3.914346 5.846156 4.971084 7.468763 5.093231 4.162339 2.644512 4.688411 4.422355 2.814787 3.068408 2.013834 2.923718 3.215517 5.876173 7.151345 5.139554 6.524163 6.708515 4.620698 2.518095 4.669798 4.915024 5.146867 3.527389 2.306377 5.611976 6.658194 3.459440 3.493688 4.662791 3.176290 0.000000 6.351314 4.481156 5.557974 8.169544 7.043133 6.679110 8.013910 6.892352 3.359208 8.576888 9.079044 2.585189 4.054406 4.963829 4.695765 6.207198 5.181554 6.831901 6.582416 7.101694 6.959167 2.206046 1.103023 7.626965 7.689218 6.773503 4.517625 4.942868 4.629878 6.555044 6.825299 4.451265 7.326872 2.247248 5.216287 6.612880 8.060719 4.822203 8.676090 7.314750 0.000000 6.611443 5.629600 5.019630 8.690325 6.924422 5.630960 8.530929 7.859226 2.718325 7.562394 7.664619 3.220821 4.570602 5.195701 5.652215 7.032288 4.868305 7.428248 6.178714 7.828894 6.246908 2.152483 1.102838 6.482748 6.294389 5.384380 4.804798 5.338563 5.757013 7.240584 7.837146 3.999547 6.888071 3.419615 6.503137 5.969476 7.327553 4.210484 9.067364 7.367913 1.796576 0.000000 6.775442 4.799590 5.404939 8.570735 7.760323 6.798213 8.900224 7.967974 2.770449 8.439183 8.512221 3.158852 4.431142 5.515054 5.263773 6.647820 5.505991 7.380222 6.995228 7.984494 7.374619 2.147687 1.103804 7.473934 7.245569 6.064858 4.452452 5.833125 5.555532 6.701312 7.367987 4.907596 7.545195 3.258844 5.614340 7.253409 8.458610 4.474999 9.113581 8.006961 1.794651 1.776350 0.000000 3.724322 6.481207 6.308089 3.724671 3.488811 7.156473 0.994737 2.444640 7.809051 7.764811 10.284834 6.306333 5.379881 4.281334 5.074793 4.550710 5.189148 3.305948 4.771982 1.988276 5.830361 7.462574 8.566818 7.935660 9.303573 9.401772 6.092112 3.682121 4.629817 5.391295 4.671892 5.715125 5.091077 6.413429 6.630600 5.741107 6.054741 6.961456 3.374533 2.817761 8.394117 8.971098 9.433303 0.000000 7.316651 9.423593 4.655382 9.453089 6.278307 2.587701 9.190565 10.083969 5.318919 3.213893 2.071697 7.008000 7.203431 6.605270 8.728712 9.292183 5.080007 8.773035 5.012340 9.346712 4.029328 6.212635 6.809357 2.156763 1.104708 2.181651 7.009196 7.052700 9.093120 9.229393 10.375299 4.757124 5.156687 7.860982 10.390507 4.455559 4.331076 4.687042 9.252482 7.012225 7.661128 6.150776 7.302304 9.726933 0.000000 5.929361 7.228668 3.011138 8.071140 5.826681 2.890197 8.268489 8.726016 2.943124 3.907225 3.440842 4.956895 5.229975 5.076353 6.766535 7.461854 3.766501 7.282904 4.446121 8.072765 4.179273 4.005739 4.726603 2.851672 2.200965 1.103628 4.884565 5.724047 7.274527 7.305160 8.546139 3.457489 4.621480 5.864840 8.213647 4.617168 4.932058 2.597722 8.116337 6.354546 5.699446 4.299119 5.077373 8.928015 2.510146 0.000000 5.836460 7.560409 2.940403 7.684084 6.072247 3.480776 8.323241 9.046568 3.786691 3.322254 2.804793 5.772005 5.621142 5.408099 7.080181 7.443372 4.152093 7.192569 4.601656 8.208861 4.598509 5.013096 6.009731 2.768827 2.193226 1.103206 5.006100 6.265630 7.771165 7.071501 8.544153 4.318266 4.338245 6.771191 8.502370 5.366707 5.105853 2.825815 7.676335 6.422348 6.999279 5.805075 6.231994 9.099610 3.100776 1.790172 0.000000 7.370955 8.679213 4.395015 9.353186 7.305168 4.084951 9.782353 10.379174 4.419403 4.325904 2.666948 6.612613 6.813717 6.704199 8.322654 8.903496 5.382445 8.734200 5.863674 9.646128 5.485125 5.578939 6.178077 3.480216 2.160840 1.103036 6.293218 7.433096 8.930347 8.592474 9.997843 5.211424 5.805089 7.530871 9.655031 6.052057 6.000923 4.054551 9.362203 7.807833 7.220349 5.708582 6.307505 10.486649 2.523419 1.799351 1.794701 0.000000 7.277430 10.021913 4.869607 8.969563 6.583370 3.725816 9.199351 10.507174 6.456698 2.186802 0.996302 8.139612 7.838276 7.120434 9.257351 9.383681 5.683136 8.709822 5.272136 9.520183 4.708211 7.556388 8.535376 2.361220 2.000159 2.963982 7.387794 7.800194 9.820799 9.096089 10.465357 5.916078 4.816451 9.117792 10.927097 5.606467 4.574466 5.236410 8.639619 7.061733 9.440074 8.150065 8.927859 9.871787 2.813344 3.915196 2.951430 3.345454 0.000000 0.2791369 0.1305695 0.1017602 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= 294 294 295 295 295 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 104811 LenC2= 17313 LenP2D= 52837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.92D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 295 295 295 295 295 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1427.17050752220 -1427.36790703478 -0.197399512572 -1427.58491234227 -0.217005307492 -1426.00581161833 1.579100723934 -1427.60528752586 -1.599475907525 -1427.78061739997 -0.175329874110 -1427.78609620209 -0.005478802125 -1427.78655752302 -0.000461320922 -1427.78656447423 -0.000006951218 -1427.78659289210 -0.000028417869 -1427.78668407441 -0.000091182307 -1427.78668694234 -0.000002867934 -1427.78668572286 0.000001219485 -1427.78668725308 -0.000001530227 -1427.78668729778 -0.000000044700 -1427.78668729819 -0.000000000404 -1427.78668729834 -0.000000000147 -1427.78668729850 -0.000000000164 -1427.78668729848 0.000000000023 -1427.78668730 19 1.422811236986e+03 -8.844893844581e+03 3.247370504008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75402969e+00 9.34992656e-01 1.23744553e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 8 8 8 8 8 8 7 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 0.009256293 0.000415631 -0.010688839 0.001587748 0.025342961 -0.004421773 0.006603467 0.014131760 -0.024331247 -0.010307296 -0.011383099 -0.026078073 -0.012890920 -0.026986373 0.011018772 0.004333892 0.013259393 0.013013874 0.001320503 -0.032012650 -0.006290132 -0.018581689 0.035052734 0.060086083 0.036923197 -0.008081813 -0.054891017 0.018881215 -0.045016547 -0.052804074 0.033811471 -0.000446259 -0.003982430 0.001955005 0.004924538 -0.010185612 0.001087425 -0.004103463 0.003320297 0.008631871 -0.001804591 0.007414343 0.005678457 -0.002807149 0.001907772 -0.001553078 0.004816445 -0.006225045 0.005752539 0.006764050 0.009601397 -0.016343403 -0.006383187 0.004437196 -0.000533499 -0.004103616 0.003886082 0.014647942 -0.011702299 -0.047843658 -0.001144384 -0.005906893 0.002258502 -0.045730415 -0.005342702 0.048209235 0.010109316 0.015300860 0.007533439 -0.013016857 0.047698200 0.050402740 -0.005709085 -0.005871558 0.006953389 -0.012436273 0.014397922 -0.001911219 -0.005548898 -0.003490006 0.013722964 0.003700013 0.006689708 -0.000159646 0.005737499 -0.005381510 -0.003642582 0.004130991 -0.003377535 0.008159446 0.001341141 -0.002347370 0.004258044 -0.006843730 -0.007113562 -0.000527628 0.001873545 0.007869917 0.006358501 0.000766734 0.003251211 0.002575589 -0.009124736 0.001179288 -0.000148533 -0.005075221 -0.003076705 -0.005327161 -0.002259338 0.000083133 -0.000298242 -0.000806684 -0.002702850 0.004483887 -0.004141716 0.003751260 0.003650339 0.001432937 0.003738964 0.001673970 -0.002245043 -0.003512880 0.002808511 -0.001563997 -0.002591433 -0.001942449 -0.004374218 0.001007718 -0.000117037 0.002502690 0.005300627 -0.002386365 -0.007476053 -0.003984051 -0.009964702 0.001714612 -0.000520097 0.000135444 0.001291206 -0.005374342 -0.003782642 0.004095842 0.002390275 0.002436351 -0.001461020 -0.001942057 -0.002356058 0.060086083 0.015702295 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1427.82499184235 -1427.82501787321 -0.000026030861 -1427.82496419412 0.000053679089 -1427.82495495840 0.000009235719 -1427.82496814421 -0.000013185804 -1427.82496757614 0.000000568064 -1427.82496842689 -0.000000850753 -1427.82496843503 -0.000000008138 -1427.82496843544 -0.000000000411 -1427.82496843557 -0.000000000130 -1427.82496843563 -0.000000000052 -1427.82496844 11 1.421573360352e+03 -8.753379943220e+03 3.202108964421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.854748 -18.813586 -18.807293 -18.806264 -18.804744 -18.791151 -18.761970 -18.761693 -18.758946 -18.740566 -18.737356 -14.057230 -10.076705 -10.057381 -10.030863 -10.023981 -9.990040 -9.978478 -9.970747 -9.956122 -9.953371 -9.952875 -9.952720 -9.933504 -9.922286 -9.873403 -1.062312 -1.010209 -1.009067 -0.983074 -0.975407 -0.961050 -0.952821 -0.937145 -0.926962 -0.911562 -0.908203 -0.874648 -0.757978 -0.740615 -0.711608 -0.692706 -0.678749 -0.662160 -0.648917 -0.608536 -0.597243 -0.573011 -0.560946 -0.549556 -0.540118 -0.523702 -0.512076 -0.497966 -0.487555 -0.480898 -0.471263 -0.466220 -0.460065 -0.454660 -0.440190 -0.432862 -0.430999 -0.423772 -0.421249 -0.417186 -0.415155 -0.398820 -0.394191 -0.391526 -0.383123 -0.382372 -0.372108 -0.369426 -0.367253 -0.360369 -0.355445 -0.351335 -0.341639 -0.336235 -0.330711 -0.322516 -0.320455 -0.314010 -0.311617 -0.309021 -0.304088 -0.298641 -0.289161 -0.277588 -0.271094 -0.268124 -0.257501 -0.255953 -0.251914 -0.238795 -0.233407 -0.230983 -0.222655 -0.208035 -0.203207 -0.103561 -0.051400 -0.042480 -0.012327 0.009390 0.027823 0.031812 0.041232 0.042486 0.065601 0.072046 0.074651 0.083609 0.086133 0.092159 0.100141 0.107089 0.110853 0.111618 0.118154 0.124110 0.126204 0.129880 0.133116 0.140341 0.141674 0.145984 0.147846 0.150374 0.155748 0.158833 0.164024 0.168244 0.169931 0.177445 0.184294 0.189808 0.194650 0.200828 0.205011 0.207172 0.210910 0.221195 0.226113 0.229235 0.231891 0.238455 0.240439 0.248586 0.254602 0.266017 0.268822 0.280131 0.293826 0.297554 0.302963 0.310797 0.312725 0.320708 0.322150 0.334975 0.336964 0.347905 0.358273 0.362097 0.363128 0.368065 0.376236 0.383201 0.386178 0.391167 0.396078 0.404795 0.411756 0.418875 0.427750 0.433570 0.440278 0.446555 0.454072 0.457126 0.465072 0.470755 0.481306 0.490386 0.499767 0.510120 0.517353 0.525434 0.533571 0.540412 0.565872 0.579396 0.584810 0.590155 0.603951 0.613871 0.622908 0.633450 0.637162 0.650990 0.670868 0.673975 0.699162 0.707588 0.720377 0.745438 0.755195 0.761096 0.765694 0.766817 0.779783 0.784233 0.794456 0.806382 0.812910 0.819947 0.825479 0.834714 0.852240 0.863351 0.864273 0.870618 0.882576 0.894345 0.905286 0.916977 0.923711 0.932320 0.939418 0.946350 0.953055 0.967463 0.974230 0.990251 1.000934 1.004046 1.015802 1.038243 1.040556 1.046957 1.059524 1.065961 1.072291 1.085906 1.092811 1.105265 1.112235 1.118904 1.125895 1.138703 1.159572 1.176490 1.186629 1.193605 1.202650 1.222917 1.235983 1.241607 1.271116 1.302588 1.322522 1.335514 1.377882 1.389286 1.411535 1.502938 1.564663 1.624201 1.650196 1.674947 1.699655 1.704109 1.710482 1.742436 1.768814 1.808861 1.834139 1.878385 22.350028 22.377965 22.385731 22.443416 22.503915 22.539762 22.567623 22.578486 22.592983 22.619959 22.633863 22.641525 22.653514 22.673297 31.472211 41.423140 41.490130 41.494421 41.502559 41.521319 41.532103 41.535694 41.544470 41.555680 41.579449 41.594475 29.116024 29.116530 29.115448 29.116393 29.115954 29.118038 29.117251 29.117184 29.117752 29.118677 29.117164 22.045157 15.955990 15.960593 15.958682 15.956430 15.959082 15.957436 15.956995 15.958017 15.959264 15.958940 15.957283 15.954184 15.954989 15.956288 2.475405 2.473572 2.427337 2.848416 2.412476 2.516272 2.578642 2.676452 2.581601 2.551186 2.645430 2.140993 1.697713 1.768195 1.693740 1.567628 1.722997 1.793820 1.609537 1.699737 1.804185 1.615631 1.509043 1.732606 1.663837 1.772452 1.529532 1.527551 1.407421 1.691836 1.564994 1.487880 2.159492 1.757476 1.653095 1.624012 1.643282 1.523270 1.553180 1.590749 1.497005 1.480677 2.053734 1.618604 1.629543 1.602912 1.652808 1.733882 1.722410 1.464460 1.669951 1.714445 1.438776 2.123405 1.618990 2.376408 1.506397 2.107411 1.371129 2.022509 2.116794 2.253532 2.035283 2.208374 2.402706 2.279231 2.213338 2.243512 2.361061 2.254716 2.349504 2.390298 2.250644 2.308677 2.285134 2.425489 2.114645 2.305896 1.686444 1.605165 1.870624 2.193127 2.000675 1.571952 1.981537 1.835971 1.502895 1.692186 1.987300 1.611142 1.779148 1.990304 1.738424 1.744561 1.645830 1.234868 1.857252 1.858234 1.446793 1.657887 1.392082 1.862517 1.571749 1.522395 1.648417 1.420631 1.977229 2.107799 1.652319 1.780430 1.874292 1.788953 2.031319 2.058495 1.502097 1.568118 1.931910 1.842114 2.152305 1.807285 2.106231 1.708692 1.766884 1.978929 1.515436 1.898829 1.908274 1.424171 1.736572 1.695152 1.850183 1.732733 1.682989 1.824057 1.870270 1.689138 1.559701 2.003507 2.247700 2.055675 2.254497 2.435754 2.219091 2.126942 1.820017 2.030509 2.295987 2.349318 2.113224 2.245770 2.083857 2.198188 2.768759 1.926262 2.082957 2.430084 2.373389 2.298160 2.383189 2.590308 2.062556 2.667099 2.540807 2.196889 2.178300 2.066123 2.191139 2.264446 2.269764 2.222716 2.065637 2.510298 2.319849 2.473462 2.490447 2.505175 2.396683 2.407249 2.402084 2.426351 2.499006 2.662059 2.655151 2.805830 2.585736 2.668859 2.646407 2.599789 2.755106 2.831309 2.714119 2.789981 2.846598 2.735036 2.894416 2.868004 2.726360 3.020359 2.929200 2.837221 2.764323 2.828881 2.921520 2.905854 2.892242 2.770484 2.855403 2.748829 2.887510 2.732260 2.758452 2.825836 2.800836 3.023787 2.835587 2.827192 2.841317 3.000932 2.983335 2.889829 2.835586 2.847721 2.851102 2.736466 2.786567 2.839287 2.894160 2.945481 2.883843 2.798101 2.875260 3.081829 2.805861 2.944359 3.012314 2.969236 3.250429 3.275407 3.500959 3.140194 3.133825 3.799015 3.659788 4.585827 4.849131 5.062959 5.118239 5.010561 4.970213 4.908323 5.180971 5.057608 5.198035 5.376492 57.412218 57.405627 57.408287 57.407601 57.410603 57.403384 57.406419 57.401066 57.387491 57.389957 57.376702 57.380305 57.398339 57.380620 80.073277 105.852667 105.846506 105.843823 105.852308 105.846991 105.843815 105.844783 105.843004 105.842697 105.840982 105.843239 1.421573360352D+03 PT24961.400S 2017-10-20T06:41:17.000+02:00 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 46 47 48 49 O O O O O O O O O O O N 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 -0.290758 -0.426011 -0.455490 -0.405669 -0.449179 -0.255422 -0.421070 -0.195094 -0.280635 -0.192190 -0.428738 -0.391786 -0.102838 -0.088663 -0.257266 -0.518239 -0.113622 0.182625 -0.165692 0.153013 -0.385679 0.290109 -0.812634 0.235931 -0.153996 -0.744108 0.317606 0.272612 0.271700 0.270797 0.232816 0.254529 0.270707 0.320256 0.350231 0.245056 0.248936 0.376498 0.376332 0.374135 0.247107 0.263621 0.249320 0.392547 0.246621 0.275172 0.230098 0.238939 0.347466 0.00000 -18.79115 -18.76197 -18.76169 -18.75895 -18.74057 -18.73736 -14.05723 -10.07670 -10.05738 -10.03086 -10.02398 -9.99004 -9.97848 -9.97075 -9.95612 -9.95337 -9.95287 -9.95272 -9.93350 -9.92229 -9.87340 -1.06231 -1.01021 -1.00907 -0.98307 -0.97541 -0.96105 -0.95282 -0.93714 -0.92696 -0.91156 -0.90820 -0.87465 -0.75798 -0.74062 -0.71161 -0.69271 -0.67875 -0.66216 -0.64892 -0.60854 -0.59724 -0.57301 -0.56095 -0.54956 -0.54012 -0.52370 -0.51208 -0.49797 -0.48755 -0.48090 -0.47126 -0.46622 -0.46007 -0.45466 -0.44019 -0.43286 -0.43100 -0.42377 -0.42125 -0.41719 -0.41515 -0.39882 -0.39419 -0.39153 -0.38312 -0.38237 -0.37211 -0.36943 -0.36725 -0.36037 -0.35544 -0.35134 -0.34164 -0.33623 -0.33071 -0.32252 -0.32045 -0.31401 -0.31162 -0.30902 -0.30409 -0.29864 -0.28916 -0.27759 -0.27109 -0.26812 -0.25750 -0.25595 -0.25191 -0.23880 -0.23341 -0.23098 -0.22265 -0.20803 -0.20321 -0.10356 -0.05140 -0.04248 -0.01233 0.00939 0.02782 0.03181 0.04123 0.04249 0.06560 0.07205 0.07465 0.08361 0.08613 0.09216 0.10014 0.10709 0.11085 0.11162 0.11815 0.12411 0.12620 0.12988 0.13312 0.14034 0.14167 0.14598 0.14785 0.15037 0.15575 0.15883 0.16402 0.16824 0.16993 0.17745 0.18429 0.18981 0.19465 0.20083 0.20501 0.20717 0.21091 0.22119 0.22611 0.22924 0.23189 0.23846 0.24044 0.24859 0.25460 0.26602 0.26882 0.28013 0.29383 0.29755 0.30296 0.31080 0.31273 0.32071 0.32215 0.33497 0.33696 0.34791 0.35827 0.36210 0.36313 0.36807 0.37624 0.38320 0.38618 0.39117 0.39608 0.40480 0.41176 0.41887 0.42775 0.43357 0.44028 0.44656 0.45407 0.45713 0.46507 0.47075 0.48131 0.49039 0.49977 0.51012 0.51735 0.52543 0.53357 0.54041 0.56587 0.57940 0.58481 0.59015 0.60395 0.61387 0.62291 0.63345 0.63716 0.65099 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0.14872 0.19420 1.17459 0.81418 0.79889 0.23061 0.81782 0.81926 0.83166 0.07499 0.08973 0.05189 1.17418 0.81432 0.72617 0.71896 0.94317 0.90322 0.89688 0.22576 0.19220 0.17767 1.17467 0.81392 0.81299 0.23899 0.80072 0.85671 0.77078 0.10415 0.07309 0.09642 1.17442 0.81407 0.74480 0.56644 0.81482 0.87628 0.86537 0.10666 0.04372 0.12941 1.17425 0.81434 0.72952 0.67899 0.92428 0.85888 0.92783 0.18960 0.14406 0.22175 0.50481 0.15875 0.51215 0.24240 0.51433 0.23145 0.50405 0.22084 0.50857 0.25924 0.51484 0.26025 0.51018 0.21258 0.49375 0.18140 0.48613 0.16242 0.51307 0.24789 0.51000 0.23923 0.45666 0.16032 0.47460 0.14545 0.47441 0.13731 0.51020 0.27240 0.50317 0.23691 0.50217 0.23505 0.46563 0.13425 0.51326 0.25347 0.50706 0.26434 0.50825 0.26085 0.50853 0.25773 0.47528 0.16783 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 O O O O O O O O O O O N 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 -0.259814 -0.435802 -0.447468 -0.399791 -0.471571 -0.245965 -0.438830 -0.202525 -0.317522 -0.257611 -0.455325 -0.378693 -0.124619 -0.068947 -0.235611 -0.494541 -0.131451 0.150875 -0.137698 0.164906 -0.380428 0.296385 -0.772538 0.257543 -0.135993 -0.663497 0.336441 0.245446 0.254218 0.275111 0.232190 0.224909 0.277241 0.324854 0.351450 0.239036 0.250764 0.383014 0.379952 0.388279 0.217397 0.259918 0.262784 0.400119 0.233268 0.228607 0.230896 0.233747 0.356890 0.00000 -3.34667096e+00 5.67447931e-01 1.96257942e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.5064 1.4423 4.9884 9.9661 -171.5609 -138.5246 -152.6652 2.8090 6.8416 7.8666 -17.3107 15.7256 1.5850 2.8090 6.8416 7.8666 -273.1432 -33.0470 0.1916 -72.4043 20.3978 39.1287 -3.0832 12.9805 35.3794 2.5124 -9865.9091 -3280.3712 -1088.6072 -181.8129 506.5434 184.6356 -113.9577 66.7571 -183.2522 -1821.9724 -1671.6941 -677.3959 -111.5685 12.0391 -32.0064 0 -1427.8249684 6.361E-9 2.975E-5 -12.870054,11.6916338,1.1784202,2.0884257,5.0865382,5.8486438 C01 [X(C14H23N1O11)] -3.346671 0.5674479 1.9625794 @ 0.000075276 0.000050891 0.000004554 0.000000276 -0.000013905 0.000011439 -0.000021665 -0.000023062 0.000037669 0.000021548 0.000032587 0.000023286 -0.000026146 0.000037374 -0.000051826 -0.000016735 -0.000044106 0.000059438 -0.000020880 0.000023970 -0.000020103 -0.000018085 0.000022272 0.000028647 -0.000018009 0.000022086 0.000010214 0.000021692 -0.000045426 -0.000015301 0.000023964 0.000023315 -0.000026329 -0.000013805 0.000004447 0.000028117 -0.000002219 -0.000043973 -0.000058109 -0.000023458 -0.000043834 0.000004613 0.000008875 0.000058870 0.000018632 0.000011628 -0.000034897 0.000027510 0.000024009 0.000030264 -0.000018697 -0.000109085 -0.000025636 -0.000026971 -0.000026860 -0.000059302 0.000015381 0.000053403 -0.000062053 -0.000038109 0.000034592 0.000023556 -0.000028015 0.000050183 0.000038916 0.000037285 -0.000051240 -0.000131359 0.000047813 -0.000024325 0.000082187 -0.000036791 0.000016715 -0.000007177 0.000046569 -0.000002988 -0.000009571 0.000001721 -0.000009358 0.000005674 0.000006416 0.000019932 -0.000002992 -0.000007383 0.000002624 0.000006195 -0.000006942 -0.000002616 0.000009453 -0.000003450 -0.000001616 0.000005528 -0.000008221 0.000011249 -0.000002132 0.000004978 0.000004463 0.000012825 -0.000001498 0.000003683 0.000000784 0.000026281 0.000000400 0.000014217 -0.000005785 -0.000013569 -0.000003595 -0.000000383 -0.000005910 -0.000000692 -0.000006901 0.000028356 0.000009181 -0.000025022 -0.000018829 0.000005141 -0.000008015 0.000016834 -0.000004691 0.000038567 0.000005200 0.000018037 -0.000015173 0.000003744 0.000025856 -0.000028781 0.000027013 0.000037980 -0.000017745 -0.000008120 0.000006531 0.000017787 -0.000015230 -0.000008439 0.000000072 -0.000000576 -0.000008041 -0.000000905 0.000001197 -0.000004020 -0.000003351 -0.000003581 0.000005341 -0.000007064 -0.000011950 -0.000034575 -0.000030120 358.14989999999983 AuxInfo=1/0/N:26,23,16,21,25,22,15,19,13,17,14,24,20,18,12,11,9,2,5,3,10,7,8,4,6,1/CRV:6.3,12.3,13.3,17.1,21.1,23.1/rA:49OOOOOOOO1O1O1ONCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s13;s2s13;s15;s3s14;s1s4s16;s5s17;s7s8s18;s6s19;s9s12;s22;s6s10;s11s24;s25;s13;s14;s15;s16;s16;s17;s19;s12;s2;s21;s21;s3;s4;s5;s23;s23;s23;s7;s25;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000191486 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C14H23NO11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.14989999999983 0 1 AuxInfo=1/0/N:26,23,16,21,25,22,15,19,13,17,14,24,20,18,12,11,9,2,5,3,10,7,8,4,6,1/CRV:6.3,12.3,13.3,17.1,21.1,23.1/rA:49OOOOOOOO1O1O1ONCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s13;s2s13;s15;s3s14;s1s4s16;s5s17;s7s8s18;s6s19;s9s12;s22;s6s10;s11s24;s25;s13;s14;s15;s16;s16;s17;s19;s12;s2;s21;s21;s3;s4;s5;s23;s23;s23;s7;s25;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10614.inp" -scrdir="/scratch/" chk=000191486-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 000191486 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 16 16 16 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000330 0.000088 0.068768 0.024729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.517660e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2701.8726345786 306 716 306 101 101 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 49 49 49 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 0 0 0 0 358.14989999999983 AuxInfo=1/0/N:26,23,16,21,25,22,15,19,13,17,14,24,20,18,12,11,9,2,5,3,10,7,8,4,6,1/CRV:6.3,12.3,13.3,17.1,21.1,23.1/rA:49OOOOOOOO1O1O1ONCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s13;s2s13;s15;s3s14;s1s4s16;s5s17;s7s8s18;s6s19;s9s12;s22;s6s10;s11s24;s25;s13;s14;s15;s16;s16;s17;s19;s12;s2;s21;s21;s3;s4;s5;s23;s23;s23;s7;s25;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.224689 0.000000 2.979187 5.207598 0.000000 2.337696 4.858719 5.062156 0.000000 2.843225 6.497849 3.686359 4.579628 0.000000 5.091210 7.776315 3.061977 7.267905 3.700692 0.000000 2.812167 5.865446 5.519810 2.810910 3.091485 6.664661 0.000000 3.466034 4.433364 6.106443 3.465226 4.537786 7.667182 2.330853 0.000000 4.656813 4.457024 2.679236 6.663219 5.607492 4.493699 7.129033 6.861176 0.000000 5.541796 8.814905 3.667754 7.275214 4.473112 2.333531 7.147510 8.602864 5.814725 0.000000 7.642039 10.086907 5.016922 9.485732 6.909738 3.651107 9.636399 10.791039 6.218445 2.739985 0.000000 3.810512 2.788737 3.540679 5.625559 5.036214 5.446418 5.752994 4.909447 2.330075 6.960347 8.036059 0.000000 2.481251 2.411528 2.976742 4.184315 4.348720 5.389298 4.680568 4.081496 2.900610 6.495480 7.915581 1.476974 0.000000 1.492803 3.792018 2.491578 3.706861 2.796554 4.423505 3.579360 3.676174 3.550374 5.471924 7.295448 2.527274 1.556441 0.000000 2.902632 1.471250 4.395170 3.767370 5.101936 6.805898 4.440984 3.221625 4.298871 7.821620 9.394706 2.451932 1.542257 2.523975 0.000000 2.480008 2.488901 4.714090 2.395165 5.093016 7.257634 3.788037 2.943959 5.310851 7.862494 9.677103 3.825454 2.540713 2.947582 1.540173 0.000000 2.434737 5.011097 1.453149 4.759785 2.527162 2.909502 4.524796 5.083357 3.116745 4.076652 5.808465 3.108794 2.601979 1.545505 3.932179 4.369431 0.000000 1.472767 3.843295 4.351426 1.432412 3.873547 6.529147 2.417501 2.513906 5.633492 6.975225 9.095456 4.328932 2.958721 2.497520 2.547154 1.530926 3.799902 0.000000 2.818229 6.318938 2.409697 4.887844 1.472685 2.522722 4.187530 5.405604 4.575823 3.279735 5.562254 4.590728 3.967996 2.566469 5.078026 5.193980 1.556025 4.196967 0.000000 2.447499 4.562748 5.289555 2.440222 3.698494 6.914001 1.401333 1.245983 6.470001 7.600193 9.878404 4.834116 3.748268 3.044523 3.190436 2.578581 4.356645 1.556522 4.513581 0.000000 4.341116 7.538433 3.264445 6.409705 2.350038 1.488756 5.418535 6.639647 5.077648 2.769287 4.862012 5.421665 5.139639 3.853631 6.364487 6.655452 2.579574 5.698724 1.539093 5.857158 0.000000 4.696226 3.788460 3.449844 6.652633 5.662573 5.119962 6.880186 6.248460 1.277247 6.699787 7.315011 1.378619 2.520018 3.403715 3.707965 4.985963 3.392251 5.451622 4.911120 6.078810 5.470992 0.000000 6.123160 4.610342 4.866372 8.046314 6.848544 6.040924 8.089008 7.222509 2.437758 7.838301 8.148216 2.465501 3.863734 4.758763 4.790772 6.213568 4.729244 6.782717 6.171609 7.245904 6.505334 1.520587 0.000000 5.582819 8.413375 3.291132 7.579827 4.507011 1.383560 7.347641 8.526039 4.989719 1.255304 2.436278 6.285371 6.071065 5.178865 7.504402 7.789880 3.658211 7.054340 3.198483 7.644160 2.442366 5.862117 6.863214 0.000000 6.668244 8.932771 3.954916 8.699295 5.901501 2.423771 8.685337 9.658571 4.977844 2.458175 1.462990 6.717480 6.719169 6.120254 8.230052 8.659188 4.604834 8.130535 4.531731 8.835176 3.804758 5.992845 6.796691 1.532559 0.000000 6.347322 7.975778 3.390397 8.366832 6.209832 3.101202 8.702728 9.375655 3.843197 3.430998 2.484353 5.878315 5.963459 5.709442 7.483236 8.010013 4.338939 7.741086 4.763411 8.612925 4.442302 4.991444 5.783693 2.542783 1.544998 0.000000 2.707572 2.644251 2.617628 4.249227 4.840024 5.440598 5.285316 4.914824 2.612094 6.256221 7.491923 2.111736 1.106263 2.172983 2.174754 2.787997 2.818234 3.298218 4.193683 4.421323 5.382896 2.658127 4.099213 5.886855 6.405690 5.500478 0.000000 2.134881 4.121106 3.423235 4.087807 2.580652 4.729000 3.194705 3.094928 4.224263 6.022400 7.941056 2.790240 2.199231 1.111985 2.775764 3.319444 2.167161 2.767677 2.850145 2.699033 3.951234 3.815092 4.950845 5.687585 6.703222 6.431717 3.097609 0.000000 3.320256 2.120867 5.004770 4.182046 5.034781 7.037991 4.188652 2.566553 4.858745 8.254190 9.930873 2.692993 2.181522 2.785930 1.113097 2.175350 4.243215 2.851015 5.268300 2.906302 6.462244 4.064593 4.946282 7.895550 8.695737 8.062273 3.093806 2.573818 0.000000 2.766231 2.690703 4.577934 2.503803 5.584666 7.381083 4.535502 4.011311 5.223334 7.751193 9.420040 4.156955 2.821055 3.379473 2.174289 1.103834 4.579831 2.128773 5.446409 3.492256 6.926156 5.110527 6.407949 7.734093 8.504975 7.754407 2.615810 4.024970 3.087678 0.000000 3.424332 2.807410 5.815434 2.721344 5.879179 8.292757 4.043201 2.796316 6.297891 8.904197 10.773938 4.630312 3.501031 3.926484 2.185480 1.105042 5.403706 2.164759 6.155010 2.755260 7.613385 5.857608 6.963384 8.858986 9.755476 9.111226 3.814572 4.099041 2.480193 1.795536 0.000000 3.374380 5.227670 2.121150 5.709138 3.018243 2.714909 5.187023 5.481481 2.807886 4.452552 5.863012 2.836651 2.889392 2.140075 4.270032 5.019890 1.112665 4.606295 2.195364 4.960524 2.622020 2.908526 4.021668 3.747633 4.509877 4.236889 3.273662 2.388823 4.418616 5.325843 6.007577 0.000000 2.823362 6.610379 2.386257 4.602062 2.137000 2.930884 4.384855 5.828149 4.942611 2.830680 5.277707 5.182506 4.346221 3.048186 5.408465 5.267472 2.148325 4.214359 1.105786 4.781227 2.191826 5.464167 6.827642 3.117766 4.475433 4.712773 4.330184 3.576598 5.766576 5.332811 6.244441 3.028131 0.000000 4.410517 2.638011 4.533876 6.021900 5.582353 6.267959 5.972845 4.755726 3.217292 7.888734 8.992210 1.022340 2.137490 3.172125 2.501240 4.020054 3.954241 4.664834 5.347545 4.942024 6.152073 2.059363 2.570151 7.197922 7.643029 6.827943 2.914279 3.138833 2.408992 4.510474 4.623682 3.604746 6.012780 0.000000 4.782297 0.990710 6.103967 4.997889 7.118673 8.675902 6.072652 4.410627 5.446058 9.668060 11.026061 3.705672 3.287216 4.530104 2.026423 2.647441 5.856613 4.108808 7.078533 4.701288 8.348871 4.745553 5.463125 9.320188 9.887556 8.947062 3.545223 4.751083 2.417372 2.908705 2.555475 6.110726 7.347574 3.404326 0.000000 4.727559 7.602144 3.907773 6.839578 2.482556 2.057744 5.483998 6.496605 5.267279 3.792339 5.632041 5.337396 5.265970 4.010114 6.423466 6.877942 2.928775 5.968267 2.172971 5.887897 1.101459 5.436755 6.292231 3.289606 4.467437 5.063095 5.701474 3.825370 6.344850 7.294251 7.774170 2.620629 3.089473 5.929470 8.391705 0.000000 4.925000 8.454366 4.063060 6.765476 2.694251 2.126276 5.690420 7.212726 6.096955 2.524747 4.869322 6.470053 6.071573 4.702735 7.224983 7.346571 3.516432 6.241136 2.179355 6.349933 1.102629 6.548814 7.603062 2.614615 4.083547 4.990958 6.269586 4.787797 7.324118 7.591576 8.273629 3.703917 2.448985 7.199718 9.230684 1.811814 0.000000 3.586014 4.875590 1.011017 5.644055 4.472497 3.477746 6.194089 6.453555 1.713845 4.354060 5.218943 3.044465 2.811409 2.825169 4.309125 4.884154 1.995481 4.819465 3.253726 5.779235 3.933554 2.653892 4.031610 3.761308 4.080302 3.182752 2.350852 3.730505 4.959997 4.712038 5.973860 2.237393 3.377898 4.064682 5.829324 4.422675 4.830676 0.000000 2.474381 5.704654 5.126417 0.993827 4.147038 7.004475 2.465046 3.790528 7.034485 6.847431 9.217751 6.126323 4.712963 3.924182 4.503931 3.267917 4.762093 1.991250 4.568996 2.628346 6.033339 7.100856 8.520086 7.272946 8.498359 8.338719 4.805892 4.238535 4.827203 3.415140 3.638221 5.751765 4.199237 6.578563 5.906106 6.506424 6.243393 5.847670 0.000000 2.222842 6.124555 3.845651 3.647577 0.993825 4.480062 2.245120 3.914346 5.846156 4.971084 7.468764 5.093231 4.162339 2.644511 4.688411 4.422355 2.814787 3.068408 2.013835 2.923718 3.215517 5.876174 7.151344 5.139553 6.524164 6.708515 4.620697 2.518095 4.669798 4.915024 5.146867 3.527389 2.306377 5.611976 6.658194 3.459440 3.493688 4.662791 3.176289 0.000000 6.351313 4.481156 5.557973 8.169544 7.043133 6.679110 8.013910 6.892352 3.359208 8.576887 9.079044 2.585188 4.054406 4.963830 4.695765 6.207198 5.181554 6.831901 6.582416 7.101694 6.959166 2.206045 1.103023 7.626964 7.689217 6.773503 4.517625 4.942868 4.629878 6.555044 6.825299 4.451265 7.326872 2.247248 5.216287 6.612880 8.060718 4.822203 8.676090 7.314750 0.000000 6.611444 5.629600 5.019630 8.690326 6.924422 5.630961 8.530929 7.859227 2.718326 7.562395 7.664619 3.220821 4.570602 5.195702 5.652215 7.032289 4.868306 7.428248 6.178714 7.828894 6.246908 2.152483 1.102838 6.482748 6.294389 5.384381 4.804798 5.338564 5.757013 7.240584 7.837147 3.999548 6.888071 3.419615 6.503138 5.969477 7.327554 4.210484 9.067365 7.367913 1.796575 0.000000 6.775441 4.799590 5.404939 8.570735 7.760324 6.798214 8.900225 7.967974 2.770449 8.439183 8.512222 3.158852 4.431142 5.515055 5.263774 6.647820 5.505991 7.380222 6.995228 7.984494 7.374619 2.147687 1.103805 7.473933 7.245569 6.064858 4.452453 5.833125 5.555532 6.701312 7.367987 4.907597 7.545196 3.258845 5.614341 7.253410 8.458610 4.474999 9.113582 8.006961 1.794651 1.776350 0.000000 3.724321 6.481207 6.308088 3.724671 3.488811 7.156473 0.994736 2.444639 7.809050 7.764811 10.284834 6.306333 5.379881 4.281333 5.074793 4.550709 5.189148 3.305948 4.771982 1.988276 5.830361 7.462574 8.566818 7.935659 9.303573 9.401771 6.092111 3.682120 4.629816 5.391295 4.671892 5.715125 5.091076 6.413428 6.630599 5.741106 6.054740 6.961456 3.374533 2.817760 8.394116 8.971098 9.433303 0.000000 7.316652 9.423593 4.655382 9.453089 6.278308 2.587701 9.190566 10.083969 5.318920 3.213893 2.071697 7.008001 7.203431 6.605270 8.728712 9.292183 5.080008 8.773035 5.012340 9.346712 4.029328 6.212635 6.809357 2.156763 1.104707 2.181651 7.009196 7.052700 9.093120 9.229393 10.375300 4.757124 5.156687 7.860983 10.390507 4.455560 4.331077 4.687042 9.252483 7.012226 7.661128 6.150776 7.302305 9.726933 0.000000 5.929360 7.228668 3.011138 8.071139 5.826681 2.890197 8.268489 8.726016 2.943124 3.907226 3.440843 4.956895 5.229974 5.076353 6.766535 7.461854 3.766501 7.282903 4.446120 8.072764 4.179272 4.005738 4.726602 2.851672 2.200965 1.103629 4.884564 5.724047 7.274526 7.305160 8.546139 3.457488 4.621480 5.864839 8.213647 4.617168 4.932057 2.597722 8.116337 6.354546 5.699445 4.299119 5.077373 8.928014 2.510146 0.000000 5.836460 7.560409 2.940403 7.684084 6.072247 3.480776 8.323242 9.046568 3.786691 3.322255 2.804794 5.772006 5.621142 5.408099 7.080182 7.443373 4.152094 7.192569 4.601657 8.208861 4.598509 5.013096 6.009731 2.768828 2.193227 1.103206 5.006100 6.265631 7.771165 7.071502 8.544153 4.318266 4.338245 6.771191 8.502370 5.366708 5.105854 2.825815 7.676335 6.422348 6.999279 5.805076 6.231993 9.099610 3.100777 1.790172 0.000000 7.370955 8.679213 4.395015 9.353186 7.305169 4.084951 9.782354 10.379174 4.419404 4.325905 2.666948 6.612614 6.813717 6.704199 8.322655 8.903496 5.382446 8.734200 5.863674 9.646128 5.485124 5.578940 6.178077 3.480217 2.160840 1.103036 6.293218 7.433096 8.930347 8.592474 9.997844 5.211424 5.805089 7.530871 9.655031 6.052057 6.000923 4.054551 9.362203 7.807834 7.220349 5.708582 6.307506 10.486648 2.523418 1.799352 1.794701 0.000000 7.277429 10.021913 4.869607 8.969563 6.583370 3.725815 9.199351 10.507174 6.456698 2.186802 0.996302 8.139613 7.838275 7.120433 9.257350 9.383681 5.683136 8.709822 5.272135 9.520182 4.708210 7.556388 8.535375 2.361221 2.000159 2.963982 7.387794 7.800193 9.820799 9.096088 10.465357 5.916077 4.816450 9.117791 10.927097 5.606467 4.574466 5.236410 8.639619 7.061733 9.440073 8.150065 8.927859 9.871786 2.813343 3.915196 2.951430 3.345454 0.000000 C14H23NO11 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 0 358.14989999999983 AuxInfo=1/0/N:26,23,16,21,25,22,15,19,13,17,14,24,20,18,12,11,9,2,5,3,10,7,8,4,6,1/CRV:6.3,12.3,13.3,17.1,21.1,23.1/rA:49OOOOOOOO1O1O1ONCCCCCCCC3CC3CC3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s1s13;s2s13;s15;s3s14;s1s4s16;s5s17;s7s8s18;s6s19;s9s12;s22;s6s10;s11s24;s25;s13;s14;s15;s16;s16;s17;s19;s12;s2;s21;s21;s3;s4;s5;s23;s23;s23;s7;s25;s26;s26;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2791369 0.1305695 0.1017602 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= 104811 LenC2= 17313 LenP2D= 52837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.92D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 294 295 295 295 295 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1427.20381393689 -1427.28599252820 -0.082178591305 -1427.34696762202 -0.060975093818 -1424.83311996725 2.513847654767 -1427.54924168446 -2.716121717207 -1425.37463639285 2.174605291610 -1427.68634827340 -2.311711880555 -1427.76180024818 -0.075451974778 -1427.82086883002 -0.059068581841 -1427.82368853824 -0.002819708214 -1427.82488599490 -0.001197456661 -1427.82493701321 -0.000051018316 -1427.82494321935 -0.000006206135 -1427.82488141332 0.000061806029 -1427.82488324691 -0.000001833596 -1427.82488226211 0.000000984803 -1427.82488407649 -0.000001814381 -1427.82488420407 -0.000000127579 -1427.82488420666 -0.000000002584 -1427.82488420704 -0.000000000385 -1427.82488420710 -0.000000000055 -1427.82488420713 -0.000000000038 -1427.82488421 22 1.421573883696e+03 -8.753381028619e+03 3.202109626137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 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= 730000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 2.30D+02 4.21D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.04D+02 2.96D+00. 147 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 2.94D-01 4.02D-02. 147 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.50D-04 8.44D-04. 107 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.91D-08 8.70D-06. 10 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.51D-12 9.98D-08. 2 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 1.20D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 707 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.305 -7.571 204.639 -8.722 -5.506 157.585 339.440 -2.004 330.154 -42.997 -30.391 298.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8960.800S 2017-10-20T07:18:48.000+02:00 -18.85475 -18.81358 -18.80727 -18.80626 -18.80474 -18.79116 -18.76196 -18.76169 -18.75894 -18.74056 -18.73733 -14.05722 -10.07670 -10.05738 -10.03086 -10.02398 -9.99004 -9.97847 -9.97074 -9.95611 -9.95336 -9.95287 -9.95271 -9.93351 -9.92228 -9.87340 -1.06231 -1.01020 -1.00906 -0.98307 -0.97540 -0.96105 -0.95282 -0.93714 -0.92696 -0.91155 -0.90820 -0.87464 -0.75798 -0.74061 -0.71160 -0.69270 -0.67875 -0.66216 -0.64892 -0.60853 -0.59724 -0.57301 -0.56094 -0.54956 -0.54011 -0.52370 -0.51207 -0.49796 -0.48755 -0.48090 -0.47126 -0.46622 -0.46006 -0.45466 -0.44019 -0.43285 -0.43100 -0.42377 -0.42125 -0.41718 -0.41515 -0.39882 -0.39419 -0.39152 -0.38312 -0.38237 -0.37211 -0.36942 -0.36725 -0.36037 -0.35544 -0.35133 -0.34163 -0.33623 -0.33071 -0.32251 -0.32045 -0.31401 -0.31162 -0.30902 -0.30408 -0.29864 -0.28916 -0.27758 -0.27109 -0.26812 -0.25749 -0.25595 -0.25191 -0.23879 -0.23340 -0.23098 -0.22265 -0.20802 -0.20320 -0.10356 -0.05139 -0.04247 -0.01232 0.00939 0.02783 0.03182 0.04124 0.04248 0.06560 0.07206 0.07466 0.08361 0.08613 0.09216 0.10014 0.10709 0.11086 0.11163 0.11816 0.12412 0.12621 0.12989 0.13313 0.14035 0.14168 0.14599 0.14785 0.15038 0.15575 0.15885 0.16403 0.16825 0.16995 0.17746 0.18430 0.18981 0.19466 0.20084 0.20501 0.20718 0.21091 0.22120 0.22612 0.22927 0.23189 0.23845 0.24046 0.24861 0.25462 0.26605 0.26883 0.28014 0.29383 0.29758 0.30299 0.31082 0.31274 0.32074 0.32216 0.33502 0.33702 0.34793 0.35828 0.36210 0.36313 0.36808 0.37626 0.38320 0.38618 0.39120 0.39610 0.40480 0.41177 0.41891 0.42780 0.43359 0.44030 0.44657 0.45408 0.45714 0.46508 0.47078 0.48132 0.49040 0.49978 0.51012 0.51735 0.52545 0.53360 0.54043 0.56588 0.57941 0.58482 0.59016 0.60395 0.61388 0.62291 0.63348 0.63719 0.65098 0.67088 0.67399 0.69917 0.70760 0.72038 0.74545 0.75521 0.76110 0.76569 0.76682 0.77978 0.78425 0.79447 0.80639 0.81291 0.81996 0.82548 0.83473 0.85224 0.86336 0.86428 0.87062 0.88258 0.89435 0.90529 0.91699 0.92372 0.93232 0.93943 0.94636 0.95307 0.96747 0.97424 0.99025 1.00093 1.00407 1.01580 1.03824 1.04055 1.04695 1.05953 1.06597 1.07229 1.08590 1.09280 1.10527 1.11224 1.11890 1.12589 1.13871 1.15958 1.17649 1.18662 1.19360 1.20265 1.22291 1.23599 1.24161 1.27113 1.30260 1.32252 1.33551 1.37790 1.38925 1.41152 1.50294 1.56468 1.62420 1.65020 1.67494 1.69965 1.70412 1.71049 1.74245 1.76884 1.80886 1.83416 1.87840 22.35003 22.37797 22.38574 22.44342 22.50392 22.53976 22.56763 22.57850 22.59298 22.61996 22.63386 22.64154 22.65352 22.67330 31.47222 41.42315 41.49013 41.49442 41.50256 41.52134 41.53211 41.53570 41.54447 41.55569 41.57946 41.59449 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 O O O O O O O O O O O N 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 -0.259828 -0.435799 -0.447524 -0.399790 -0.471534 -0.246008 -0.438827 -0.202563 -0.317527 -0.257601 -0.455413 -0.378758 -0.124373 -0.068904 -0.235853 -0.494557 -0.131200 0.150990 -0.137757 0.164844 -0.380420 0.296391 -0.772517 0.257545 -0.135748 -0.663482 0.336421 0.245394 0.254241 0.275129 0.232222 0.224847 0.277219 0.324833 0.351457 0.239023 0.250755 0.382982 0.379942 0.388297 0.217379 0.259913 0.262772 0.400118 0.233210 0.228556 0.230879 0.233734 0.356892 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O O O O O N C C C C C C C C C C C C C C -0.259828 -0.084342 -0.064542 -0.019848 -0.083237 -0.246008 -0.038708 -0.202563 -0.317527 -0.257601 -0.098521 -0.053925 0.212049 0.176490 0.018387 0.012793 0.093646 0.150990 0.139462 0.164844 0.109358 0.296391 -0.032453 0.257545 0.097462 0.029687 0.00000 3.40616608e+00 9.09751202e-01 -1.71648252e+00 2.22305259e+02 -7.57053627e+00 2.04639014e+02 -8.72191040e+00 -5.50625181e+00 1.57584715e+02 -9.0071 -4.0284 -0.0004 0.0002 0.0009 7.2195 17.6448 21.7564 32.4493 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5575 20.5171 32.4141 40.3723 48.5671 55.1880 63.0974 71.6748 76.2162 88.5558 95.7329 111.1745 119.1856 147.3470 154.2738 168.8248 201.1419 214.7267 221.3743 227.4119 242.1898 246.2866 266.6748 274.3648 289.1450 300.5483 303.9771 316.6277 321.6232 333.0078 360.8367 363.6152 374.9930 385.3091 412.9069 421.0319 430.4210 442.0844 468.1251 473.8753 519.4132 540.4396 552.9958 560.0535 570.5538 579.9526 590.3517 603.5847 614.4917 626.4079 653.8247 687.6894 701.7878 720.6280 754.3747 786.9004 794.9696 834.6547 862.1410 880.6108 907.7500 913.8579 939.0092 945.2860 969.4773 974.4320 996.0073 997.3219 1013.4219 1018.0807 1043.3758 1045.1280 1047.6290 1062.6417 1071.0300 1073.7306 1081.9533 1095.1804 1099.8201 1109.0449 1124.0836 1129.9637 1164.3994 1198.6351 1213.1206 1221.5669 1237.2930 1245.4094 1257.7280 1280.5447 1287.1639 1290.6095 1304.1978 1304.9497 1308.4421 1328.2405 1332.7434 1339.7023 1343.5838 1354.2542 1354.8436 1365.6738 1379.5691 1383.7260 1390.4196 1392.0835 1409.9441 1428.4579 1448.4537 1451.3053 1453.5477 1463.1172 1467.4515 1472.8307 1499.1118 1606.2147 1624.6231 1661.1246 2945.7018 2948.3292 2965.5376 2999.2303 3001.8178 3024.0407 3034.8760 3038.8284 3039.5493 3043.0965 3095.0507 3101.0420 3106.7518 3108.5512 3108.9226 3123.3330 3193.6983 3482.3318 3515.8126 3528.3799 3539.1546 3539.2039 3565.2258 6.3952 4.5479 4.7735 7.1853 6.7646 2.8927 3.8862 1.7464 4.8221 5.7528 4.9724 6.3507 4.8338 6.1319 5.2706 5.3533 4.1671 4.0077 2.6196 3.7233 3.4664 2.0064 3.1331 4.8280 3.6462 4.1332 1.4540 2.8369 2.3324 4.7715 1.9530 3.4344 3.1176 2.9697 1.7813 2.9347 3.2186 4.7667 4.7764 4.1943 3.6131 2.5108 2.0625 1.8478 3.2232 1.5210 2.0048 3.0310 2.1975 4.3998 3.4518 4.5320 4.2863 6.2612 4.4789 1.0837 3.2433 3.5846 3.6248 3.0949 4.4263 3.2028 3.9803 2.6967 4.8293 5.1138 1.7579 4.0937 3.6963 2.0615 2.6097 1.8479 2.5329 2.3039 3.6396 2.5460 2.3128 2.1048 2.3176 2.9779 3.1368 3.2209 2.5073 1.2885 1.2497 1.2637 1.2082 1.5386 1.3659 1.7289 1.3036 1.7599 1.2324 1.2658 1.2791 1.4560 1.3011 1.2278 1.3072 1.3788 1.3470 1.6675 1.2722 1.2810 1.5015 1.2304 1.5528 1.3905 1.0499 1.1015 1.0973 1.0566 1.1046 1.0650 1.9955 4.6700 9.3234 9.9625 1.0827 1.0830 1.0840 1.0342 1.0361 1.0606 1.0851 1.0835 1.0837 1.0606 1.1029 1.0985 1.1005 1.1006 1.1015 1.1087 1.0676 1.0650 1.0656 1.0646 1.0699 1.0724 1.0663 0.0012 0.0011 0.0030 0.0069 0.0094 0.0052 0.0091 0.0053 0.0165 0.0266 0.0268 0.0462 0.0405 0.0784 0.0739 0.0899 0.0993 0.1089 0.0756 0.1135 0.1198 0.0717 0.1313 0.2141 0.1796 0.2200 0.0792 0.1676 0.1421 0.3118 0.1498 0.2675 0.2583 0.2598 0.1789 0.3065 0.3513 0.5489 0.6167 0.5549 0.5743 0.4321 0.3716 0.3415 0.6182 0.3014 0.4117 0.6506 0.4889 1.0172 0.8694 1.2628 1.2438 1.9157 1.5018 0.3954 1.2076 1.4713 1.5874 1.4141 2.1489 1.5759 2.0678 1.4197 2.6743 2.8608 1.0275 2.3990 2.2366 1.2589 1.6739 1.1892 1.6379 1.5328 2.4598 1.7294 1.5952 1.4874 1.6517 2.1580 2.3352 2.4230 2.0029 1.0907 1.0836 1.1110 1.0897 1.4061 1.2730 1.6703 1.2725 1.7271 1.2350 1.2700 1.2902 1.5135 1.3616 1.2984 1.3904 1.4899 1.4568 1.8323 1.4265 1.4451 1.7102 1.4049 1.8188 1.6717 1.2978 1.3670 1.3660 1.3327 1.4014 1.3611 2.6422 7.0987 14.4988 16.1965 5.5353 5.5464 5.6167 5.4809 5.5009 5.7143 5.8885 5.8953 5.8991 5.7865 6.2245 6.2238 6.2581 6.2660 6.2727 6.3722 6.4158 7.6092 7.7607 7.8092 7.8954 7.9143 7.9857 0.1788 1.0141 0.3169 1.6144 0.4583 5.3261 1.2103 0.8124 2.9910 4.9205 1.2443 2.2887 0.5092 5.1907 3.6417 10.8304 0.4760 2.0918 0.6977 2.9066 12.7022 5.2063 0.4228 5.9760 12.6135 8.4706 82.6032 62.5250 46.0809 17.5035 72.4278 35.4243 16.5150 9.0566 119.8587 47.6387 3.9216 31.7510 4.9303 29.0395 12.4640 11.9018 45.3328 93.6199 50.0296 116.5022 22.5230 101.1690 101.2462 4.3645 11.3863 3.1707 17.1367 19.7074 3.0920 187.7858 7.6702 3.7958 84.4885 9.4136 97.1271 5.4323 46.5882 9.7928 48.0376 133.5428 19.5668 56.7192 225.6680 44.9334 83.8495 21.9183 39.9828 86.3638 63.6366 42.8256 15.2365 136.5859 17.0510 24.6467 14.4679 9.6190 151.7461 4.4979 15.7647 42.7653 27.8121 137.6531 16.2161 56.8708 6.7487 26.4407 17.8214 0.6986 24.0699 17.9585 4.3075 49.1088 4.2650 44.6626 9.7657 13.1990 22.9153 25.7548 9.4617 59.8414 14.7599 117.1211 18.0787 11.4643 14.0709 19.1364 35.3142 15.6585 225.2512 173.3854 141.9130 184.1262 20.8137 9.3369 40.3676 12.0391 8.1136 10.6694 17.3450 4.7232 7.0535 28.3505 6.7349 7.5521 26.3678 15.5555 23.7295 11.1554 442.6261 19.9851 91.8874 55.2046 35.9442 20.5133 7.6894 8 8 8 8 8 8 8 8 8 8 8 7 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 -0.06 0.02 -0.03 0.01 -0.03 0.07 -0.04 0.08 -0.11 -0.13 -0.03 0.03 -0.02 0.07 -0.11 -0.06 -0.01 0.00 -0.08 0.03 -0.02 0.06 -0.04 0.12 0.04 0.07 -0.11 0.13 -0.06 0.04 0.12 -0.16 0.27 0.07 0.03 -0.02 0.01 0.02 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