Gaussian 09 GINC-KIMIK2064 CBGUSER 000084571 EM64L-G09RevD.01 5-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 320.12179999999984 0 1 AuxInfo=1/0/N:23,22,20,15,18,17,13,19,16,12,21,14,11,10,7,6,4,8,5,9,3,2,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s3s12;s5s14;s6s16;s7s17;s8s13;s2s18;s3s9s19;s10s15;s11s20;s12;s13;s14;s15;s16;s17;s18;s20;s19;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3207.inp" -scrdir="/scratch/" chk=000084571.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 000084571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 12 14 14 20 15 21 13 38 16 39 17 40 18 41 19 42 21 43 22 44 23 45 13 15 24 19 25 16 26 22 27 17 28 18 29 20 30 21 32 23 31 33 34 35 36 37 1.4533 1.4171 1.4488 1.4509 1.4438 1.4216 1.4361 0.9979 1.4327 0.9866 1.4254 0.9882 1.4164 0.9863 1.4408 0.9854 1.4064 0.9923 1.4274 0.9847 1.4269 0.9808 1.5433 1.5392 1.1119 1.5392 1.122 1.547 1.106 1.5371 1.1121 1.5461 1.114 1.5492 1.1169 1.5481 1.1191 1.5573 1.1174 1.5376 1.113 1.114 1.1072 1.1072 1.1104 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 15 13 16 17 18 19 21 22 23 1 1 1 13 13 15 4 4 4 12 12 19 1 1 1 2 2 16 3 3 3 12 12 22 5 5 5 14 14 17 6 6 6 16 16 18 7 7 7 17 17 20 8 8 8 13 13 21 2 2 2 18 18 23 3 3 3 9 9 19 10 10 10 15 15 34 11 11 11 20 20 36 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 20 21 38 39 40 41 42 43 44 45 13 15 24 15 24 24 12 19 25 19 25 25 2 16 26 16 26 26 12 22 27 22 27 27 14 17 28 17 28 28 16 18 29 18 29 29 17 20 30 20 30 30 13 21 32 21 32 32 18 23 31 23 31 31 9 19 33 19 33 33 15 34 35 34 35 35 20 36 37 36 37 37 116.5803 115.4534 117.1452 108.915 110.1138 109.4192 110.805 110.2449 112.3196 110.0906 110.8632 106.6443 104.4949 111.1253 111.881 110.5722 111.8526 108.152 103.8044 109.2277 115.827 109.8795 109.6413 103.7098 103.9864 112.909 111.5438 109.237 114.8426 105.6373 103.866 110.4262 113.4558 111.9571 111.032 107.4561 104.0076 110.3381 111.8659 111.2108 111.6423 109.3265 105.2195 109.0297 112.5127 109.5457 111.0699 113.1382 110.2129 102.2736 109.2298 109.8803 112.0062 102.9705 106.1495 109.9294 117.8909 108.9518 110.4947 108.8363 103.6519 108.8445 112.4179 111.8129 110.8892 108.9126 114.9842 102.1102 109.9039 104.9675 115.2315 109.9567 103.2209 110.1578 111.6671 111.104 110.4682 109.5317 103.5823 111.1553 111.8294 111.5099 108.9735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 14 14 14 12 12 12 20 20 20 14 14 14 21 21 21 15 15 15 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 1 1 1 15 15 15 24 24 24 1 1 1 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 1 1 1 2 2 2 26 26 26 3 3 3 12 12 12 27 27 27 5 5 5 14 14 14 28 28 28 6 6 6 16 16 16 29 29 29 7 7 7 17 17 17 30 30 30 8 8 8 13 13 13 32 32 32 2 2 2 18 18 18 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 12 12 12 14 14 14 14 14 14 20 20 20 15 15 15 21 21 21 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 13 15 24 2 16 26 1 16 26 18 23 31 12 22 27 9 19 33 12 19 25 14 17 28 16 18 29 17 20 30 13 21 32 3 19 33 15 34 35 20 36 37 4 19 25 4 19 25 4 19 25 3 22 27 3 22 27 3 22 27 8 21 32 8 21 32 8 21 32 5 17 28 5 17 28 5 17 28 10 34 35 10 34 35 10 34 35 6 18 29 6 18 29 6 18 29 7 20 30 7 20 30 7 20 30 2 23 31 2 23 31 2 23 31 3 9 33 3 9 33 3 9 33 11 36 37 11 36 37 11 36 37 99.4765 -141.8999 -21.0998 -72.5747 170.6629 45.5424 -167.9379 -56.6056 71.4308 62.3453 -177.8194 -59.7458 67.8478 -172.4929 -53.3891 82.4679 -41.3583 -166.8772 66.9705 -169.4795 -52.5899 80.6474 -160.6131 -40.7548 -63.5368 175.4045 56.1987 58.6337 -63.9824 176.7601 -159.7705 75.7262 -43.7931 -84.7079 42.0825 166.5596 -68.3556 172.3826 54.4205 -77.9531 162.6007 45.719 -97.1612 146.8847 21.9876 149.1615 33.2074 -91.6896 23.7692 -92.1849 142.918 -176.095 70.7805 -55.8562 -61.0936 -174.2181 59.1451 63.5899 -49.5346 -176.1714 118.5263 -125.0603 1.8515 -123.0931 -6.6797 120.2321 1.9263 118.3397 -114.7485 -88.2162 158.2307 32.6377 160.6268 47.0737 -78.5192 35.6588 -77.8943 156.5127 99.068 -146.9735 -23.1488 -146.7428 -32.7843 91.0404 -19.6205 94.338 -141.8372 80.3992 -163.0811 -39.0181 -163.9269 -47.4072 76.6558 -38.5716 77.9481 -157.9889 48.6527 171.8138 -64.9472 -70.2965 52.8646 176.1036 166.4882 -70.3507 52.8883 66.7517 -47.4842 -172.9747 -58.132 -172.3678 62.1417 179.9013 65.6654 -59.825 123.3277 0.028 -118.2839 8.642 -114.6578 127.0304 -117.5234 119.1769 0.865 105.1981 -140.564 -18.2654 -137.4398 -23.2019 99.0967 -11.4475 102.7903 -134.9111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 270 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 14383 LenP2D= 44839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.30D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00374 0.00408 0.00463 0.00485 0.00605 0.00704 0.00841 0.01038 0.01205 0.01257 0.01290 0.01345 0.01369 0.01461 0.01513 0.02071 0.02546 0.02825 0.03168 0.03248 0.03626 0.03983 0.04010 0.04554 0.04617 0.04666 0.04846 0.04893 0.05014 0.05111 0.05177 0.05334 0.05447 0.05477 0.05787 0.05834 0.06032 0.06055 0.06119 0.06512 0.06780 0.07040 0.07047 0.07146 0.07287 0.07630 0.07856 0.08357 0.08761 0.09231 0.09814 0.10480 0.10564 0.11225 0.11516 0.11631 0.12715 0.13711 0.13926 0.14214 0.14857 0.15587 0.15922 0.15999 0.16078 0.16264 0.16488 0.16583 0.16692 0.17056 0.17215 0.18248 0.18826 0.19376 0.19873 0.20506 0.20903 0.22113 0.22410 0.23189 0.26199 0.26411 0.26605 0.27190 0.27467 0.27867 0.28099 0.28495 0.29057 0.30713 0.31422 0.31560 0.31861 0.31900 0.32172 0.32260 0.32323 0.32381 0.32423 0.32520 0.32866 0.32898 0.32952 0.33008 0.33278 0.35965 0.37204 0.37287 0.38004 0.38417 0.39698 0.40873 0.41519 0.41584 0.42283 0.42660 0.42823 0.44552 0.46022 0.49130 0.49766 0.49990 0.50137 0.50220 0.50492 0.50674 0.51273 0.83742 RFO step: Lambda=-2.29104102D-07. 1 2 0.00094546 0.00000064 0.00000066 0.00000026 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.82951 2.69154 2.81557 2.83482 2.81410 2.73852 2.76703 1.91033 2.76926 1.87115 2.74374 1.87692 2.76258 1.87670 2.77191 1.87442 2.74791 1.88441 2.75695 1.87605 2.76593 1.87787 2.91621 2.91228 2.10060 2.90850 2.09894 2.90239 2.10639 2.89358 2.09147 2.92547 2.09728 2.93430 2.10945 2.92338 2.08501 2.92091 2.09417 2.89479 2.09871 2.08778 2.08197 2.10182 2.08385 2.09370 2.01891 1.94894 2.00123 1.87836 1.90871 1.87035 1.88910 1.88087 1.85596 1.87246 1.92744 1.91789 1.86462 1.90621 1.91349 1.92691 1.93373 1.98829 1.84103 1.91804 1.93931 1.87181 1.90471 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0.00054 0.00041 0.00052 0.00082 0.00069 0.00080 0.00033 0.00021 0.00032 0.00046 0.00033 0.00043 0.00039 0.00026 0.00036 0.00045 0.00032 0.00042 -0.00028 -0.00027 -0.00020 -0.00018 -0.00017 -0.00010 -0.00026 -0.00025 -0.00018 0.00019 0.00026 0.00019 0.00017 0.00023 0.00017 0.00013 0.00019 0.00012 -0.00023 -0.00033 -0.00049 -0.00004 -0.00013 -0.00029 -0.00019 -0.00029 -0.00045 0.00027 0.00021 0.00033 0.00027 0.00020 0.00033 0.00033 0.00027 0.00039 2.82932 2.69162 2.81535 2.83481 2.81379 2.73882 2.76699 1.91041 2.76929 1.87115 2.74374 1.87689 2.76264 1.87670 2.77225 1.87482 2.74778 1.88433 2.75695 1.87605 2.76596 1.87788 2.91621 2.91236 2.10063 2.90858 2.09889 2.90236 2.10637 2.89371 2.09150 2.92544 2.09730 2.93424 2.10944 2.92339 2.08501 2.92080 2.09418 2.89484 2.09872 2.08772 2.08198 2.10182 2.08384 2.09368 2.01886 1.94913 2.00137 1.87856 1.90866 1.87034 1.88916 1.87989 1.85626 1.87231 1.92734 1.91805 1.86466 1.90636 1.91324 1.92690 1.93364 1.98864 1.84095 1.91784 1.93931 1.87172 1.90471 1.89022 1.91184 1.94893 1.87269 1.88784 1.94962 1.89716 1.81738 1.89843 1.99516 1.92174 1.92906 1.95075 1.83578 1.93660 1.91747 1.89401 1.92918 1.93443 1.90608 1.92493 1.96241 1.85984 1.87481 1.99268 1.92897 1.82315 1.88249 1.89567 1.94113 1.91545 1.85171 1.93707 1.94673 1.89803 1.91501 1.84626 1.85565 1.88851 2.03557 1.93913 1.89170 1.91847 1.92042 1.82070 1.91721 1.93878 1.94631 1.93698 1.84974 1.94325 1.92250 1.90400 1.90679 1.94339 1.83770 1.96301 1.90502 1.92174 1.88974 1.71662 -2.49212 -0.39971 -1.31184 2.93411 0.76500 3.05979 -1.16105 0.94475 1.20892 -2.89927 -0.87033 1.06721 -3.08252 -1.02531 1.09923 -1.01434 -3.10406 0.77024 2.90191 -1.33045 1.25225 -2.95096 -0.86447 -0.89531 -3.06662 1.16010 1.18609 -0.93968 -3.02902 -0.86751 -2.97300 1.23091 -2.75812 -0.64262 1.51902 -0.87847 -2.96552 1.24609 -1.18469 3.03615 0.98184 -1.19991 3.00672 0.92647 3.03893 0.96237 -1.11788 0.90405 -1.17250 3.03043 -3.07864 1.18294 -1.00067 -1.00106 -3.02268 1.07691 1.12979 -0.89183 -3.07543 1.15698 -3.07925 -0.96500 -2.96306 -0.91611 1.19814 -0.90267 1.14427 -3.02466 -1.22684 3.02537 0.91436 3.00809 0.97711 -1.13390 0.94187 -1.08911 3.08306 1.12192 -3.11827 -1.02544 -3.09379 -1.05080 1.04204 -0.91406 1.12893 -3.06142 1.10512 -3.03915 -0.98959 -3.07600 -0.93708 1.11248 -0.98630 1.15262 -3.08101 0.98240 3.13354 -1.04394 -1.17242 0.97873 3.08442 3.07011 -1.06193 1.04377 1.12749 -0.93078 -3.11021 -1.06198 -3.12025 0.98351 -3.13894 1.08597 -1.09345 3.00071 0.88638 -1.27086 0.91558 -1.19875 2.92720 -1.18876 2.98010 0.82286 1.23099 -3.03082 -0.95868 -2.99904 -0.97767 1.09447 -0.79580 1.22557 -2.98547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000021 0.006522 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.880724e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 12 14 14 20 15 21 13 38 16 39 17 40 18 41 19 42 21 43 22 44 23 45 13 15 24 19 25 16 26 22 27 17 28 18 29 20 30 21 32 23 31 33 34 35 36 37 1.4973 1.4243 1.4899 1.5001 1.4892 1.4492 1.4643 1.0109 1.4654 0.9902 1.4519 0.9932 1.4619 0.9931 1.4668 0.9919 1.4541 0.9972 1.4589 0.9928 1.4637 0.9937 1.5432 1.5411 1.1116 1.5391 1.1107 1.5359 1.1147 1.5312 1.1068 1.5481 1.1098 1.5528 1.1163 1.547 1.1033 1.5457 1.1082 1.5319 1.1106 1.1048 1.1017 1.1122 1.1027 1.1079 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0002|-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 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 12 14 15 13 16 17 18 19 21 22 23 1 1 1 13 13 15 4 4 4 12 12 19 1 1 1 2 2 16 3 3 3 12 12 22 5 5 5 14 14 17 6 6 6 16 16 18 7 7 7 17 17 20 8 8 8 13 13 21 2 2 2 18 18 23 3 3 3 9 9 19 10 10 10 15 15 34 11 11 11 20 20 36 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 14 20 21 38 39 40 41 42 43 44 45 13 15 24 15 24 24 12 19 25 19 25 25 2 16 26 16 26 26 12 22 27 22 27 27 14 17 28 17 28 28 16 18 29 18 29 29 17 20 30 20 30 30 13 21 32 21 32 32 18 23 31 23 31 31 9 19 33 19 33 33 15 34 35 34 35 35 20 36 37 36 37 37 115.6753 111.6661 114.6621 107.6221 109.3612 107.1634 108.2376 107.7661 106.3386 107.284 110.4342 109.8872 106.8346 109.2176 109.6348 110.4038 110.7946 113.9205 105.4831 109.8956 111.1145 107.2467 109.1318 108.3076 109.5461 111.6681 107.2922 108.1595 111.702 108.6863 104.1169 108.764 114.3279 110.1157 110.5353 111.7741 105.186 110.9576 109.8562 108.5205 110.5315 110.8384 109.2168 110.2879 112.4328 106.5608 107.4164 114.172 110.5227 104.4621 107.8555 108.6143 111.2171 109.7664 106.0827 110.9891 111.5321 108.7447 109.7242 105.7816 106.3253 108.2049 116.6274 111.1031 108.3857 109.9121 110.0448 104.3268 109.8423 111.0828 111.5097 110.9813 105.9888 111.3404 110.1492 109.0882 109.2481 111.3566 105.2928 112.4705 109.1467 110.1065 108.2704 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 14 14 14 12 12 12 20 20 20 14 14 14 21 21 21 15 15 15 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 1 1 1 15 15 15 24 24 24 1 1 1 13 13 13 24 24 24 4 4 4 12 12 12 25 25 25 1 1 1 2 2 2 26 26 26 3 3 3 12 12 12 27 27 27 5 5 5 14 14 14 28 28 28 6 6 6 16 16 16 29 29 29 7 7 7 17 17 17 30 30 30 8 8 8 13 13 13 32 32 32 2 2 2 18 18 18 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 14 14 14 14 14 14 20 20 20 15 15 15 21 21 21 13 13 13 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 13 15 24 2 16 26 1 16 26 18 23 31 12 22 27 9 19 33 12 19 25 14 17 28 16 18 29 17 20 30 13 21 32 3 19 33 15 34 35 20 36 37 4 19 25 4 19 25 4 19 25 3 22 27 3 22 27 3 22 27 8 21 32 8 21 32 8 21 32 5 17 28 5 17 28 5 17 28 10 34 35 10 34 35 10 34 35 6 18 29 6 18 29 6 18 29 7 20 30 7 20 30 7 20 30 2 23 31 2 23 31 2 23 31 3 9 33 3 9 33 3 9 33 11 36 37 11 36 37 11 36 98.3822 -142.7502 -22.8642 -75.2173 168.058 43.7751 175.2919 -66.5382 54.1054 69.2758 -166.1071 -49.8557 61.15 -176.6088 -58.7399 62.9638 -58.131 -177.8675 44.1983 166.325 -76.1638 71.7528 -169.0765 -49.5307 -51.2509 -175.6584 66.5151 68.0399 -53.7547 -173.4653 -49.8487 -170.4788 70.3901 -158.0942 -36.8778 86.9628 -50.2978 -169.879 71.428 -67.7828 174.0519 56.354 -68.7603 172.2702 53.0773 174.1073 55.1378 -64.0551 51.7717 -67.1978 173.6093 -176.3898 67.7948 -57.3443 -57.3583 -173.1737 61.6872 64.7442 -51.0712 -176.2103 66.3384 -176.3878 -55.2548 -169.7449 -52.4711 68.662 -51.6869 65.5869 -173.2801 -70.2638 173.3665 52.4201 172.3729 56.0032 -64.9432 53.9992 -62.3704 176.6832 64.2506 -178.6876 -58.7832 -177.308 -60.2461 59.6583 -52.3906 64.6712 -175.4244 63.2925 -174.1495 -56.7239 -176.264 -53.706 63.7196 -56.5364 66.0216 -176.5528 56.3036 179.5542 -59.8018 -67.1641 56.0865 176.7305 175.9196 -60.8299 59.8141 64.5895 -53.3446 -178.2126 -60.8567 -178.7908 56.3412 -179.8555 62.2105 -62.6575 171.9413 50.8047 -72.7866 52.4612 -68.6755 167.7333 -68.0997 170.7637 47.1724 70.515 -173.6652 -54.9473 -171.8479 -56.0281 62.6898 -45.6149 70.2049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.12179999999984 AuxInfo=1/0/N:23,22,20,15,18,17,13,19,16,12,21,14,11,10,7,6,4,8,5,9,3,2,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s3s12;s5s14;s6s16;s7s17;s8s13;s2s18;s3s9s19;s10s15;s11s20;s12;s13;s14;s15;s16;s17;s18;s20;s19;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254017 0.000000 3.615296 5.252309 0.000000 3.173061 2.791505 3.864300 0.000000 3.003522 3.667881 6.065893 5.852963 0.000000 4.678516 4.103999 8.264948 6.816039 2.951149 0.000000 4.335096 2.914004 7.760236 5.255191 4.447035 2.715010 0.000000 4.294795 5.177257 3.475845 3.263379 7.248096 8.362252 6.912557 0.000000 4.922816 6.484395 2.301088 4.692010 7.626169 9.440494 8.574326 2.437665 0.000000 3.901429 6.079852 3.158497 6.089230 4.841537 7.502099 8.019691 5.741288 4.492078 0.000000 5.383213 3.216570 7.579460 4.069892 6.408575 6.008680 4.214538 7.086755 8.727271 9.027793 0.000000 1.453311 2.895982 2.377351 2.413529 4.232539 6.062505 5.442310 3.529364 3.901180 3.730416 5.536527 0.000000 2.403878 3.059019 2.885614 1.436134 5.378552 6.638216 5.377586 2.332469 3.563248 4.940702 5.221259 1.543270 0.000000 1.417135 1.448825 4.734618 3.498559 2.403277 3.782910 3.589010 5.426307 6.233682 4.910299 4.476923 2.442022 3.287498 0.000000 2.366669 4.335561 1.443797 3.718255 4.719128 6.926739 6.644665 3.642742 3.066743 2.428557 7.074226 1.539223 2.553713 3.593543 0.000000 2.336932 2.477588 5.865968 4.888269 1.432734 2.425020 3.124033 6.402957 7.207161 5.309297 5.323967 3.708523 4.524032 1.547013 4.542540 0.000000 3.700320 2.879108 7.239740 5.642311 2.348492 1.425383 2.475986 7.543293 8.590691 6.812435 4.882032 4.967739 5.598742 2.562259 5.986447 1.546074 0.000000 4.076411 2.439770 7.527007 5.129223 3.737325 2.364538 1.416374 7.275127 8.699634 7.698430 3.671213 5.152698 5.383769 2.949852 6.418939 2.573800 1.549178 0.000000 3.742619 4.580731 2.513281 2.342313 6.729600 8.132802 6.825407 1.440781 2.427867 5.223691 6.401494 2.611598 1.539181 4.765658 2.901396 5.985466 7.124635 6.908266 0.000000 3.597140 1.450947 6.641144 3.887680 4.099494 3.732187 2.432712 6.496096 7.916480 7.340284 2.422211 4.301201 4.432391 2.451788 5.738554 2.946849 2.525178 1.548142 5.918192 0.000000 4.215627 5.556389 1.421627 3.585963 7.002015 8.861278 7.943567 2.397788 1.406380 4.373828 7.606227 2.944465 2.652742 5.373621 2.445098 6.552285 7.856716 7.901580 1.557349 6.951276 0.000000 2.997695 4.999637 2.347544 4.906028 4.343034 6.996538 7.269995 5.171440 4.244150 1.427400 7.773566 2.572044 3.935691 3.905597 1.537109 4.641205 6.085983 6.825469 4.372450 6.257250 3.691353 0.000000 4.573043 2.350018 7.223280 3.802927 5.584255 4.913151 2.849267 6.469489 8.223324 8.412706 1.426851 5.007165 4.668078 3.713088 6.519169 4.336195 3.908472 2.564479 5.992079 1.537601 7.250836 7.284929 0.000000 2.124464 2.950931 2.684772 2.452922 4.380975 6.313374 5.768641 4.315776 4.562310 4.148678 5.172216 1.111936 2.196373 2.533808 2.209012 3.982388 5.068459 5.232706 3.145916 4.178237 3.386011 2.782712 4.908002 0.000000 2.409993 2.986540 3.678314 2.093473 5.281308 6.165044 4.746848 2.266837 3.938760 5.269610 5.323910 2.195023 1.121988 3.323256 3.079689 4.264384 5.301009 5.019928 2.188354 4.319614 3.374499 4.463462 4.504428 3.051428 0.000000 2.109936 2.092441 4.738173 3.778293 2.570407 4.350834 4.427179 6.001070 6.546754 4.905494 4.547864 2.666871 3.745201 1.106024 3.746147 2.248163 3.026095 3.513959 5.114278 2.805995 5.545904 3.755810 4.103886 2.303421 4.065851 0.000000 2.606033 4.700209 2.107628 4.196436 4.916721 6.926274 6.627917 3.352490 2.815037 2.475257 7.596762 2.210456 2.828702 3.994021 1.112111 4.673873 6.168926 6.613887 3.072421 6.124468 2.695739 2.196927 6.868614 3.140872 2.979397 4.394708 0.000000 2.412506 2.915177 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6.107611 6.240101 3.178719 0.000000 3.955763 2.458252 7.497368 4.487890 4.249020 3.315440 0.993108 7.083704 7.736778 8.208458 4.403233 5.088354 5.120960 3.222368 6.328362 2.853537 2.774539 2.008012 6.603087 2.594641 7.600832 6.958864 3.158537 5.401860 5.030088 4.101357 6.322954 2.375209 3.758669 2.868579 3.629707 6.903989 8.611435 6.415255 7.278689 3.727793 2.717350 3.515896 4.668475 4.054793 0.000000 4.975639 5.032936 4.419844 2.418899 7.910810 9.081661 7.313999 0.991903 3.588646 7.044006 5.132933 4.032632 2.543593 5.639527 4.730438 6.954652 7.833134 7.342663 2.005833 6.125020 3.270323 6.190718 5.839913 4.384599 2.756216 5.993241 4.849489 6.868256 8.142551 8.224693 6.476135 2.449531 3.704011 6.731565 6.365804 6.854984 5.601780 3.371804 7.731323 9.465443 6.580174 0.000000 4.963954 6.233889 3.186916 4.158567 7.831800 9.682494 8.549433 2.141328 0.997188 5.370323 7.432270 4.005359 3.072017 6.187850 3.667600 7.299950 8.590646 8.590472 2.430680 7.643661 1.981088 5.087710 7.872225 4.764397 2.666375 6.616101 3.302263 7.100877 8.935653 9.628376 7.953782 3.449221 2.533680 5.749040 5.622002 8.966647 7.647971 4.896245 7.301622 9.790468 7.662501 2.962162 0.000000 4.776832 6.937113 2.379513 6.298976 6.277838 9.009056 9.386826 5.968074 3.917383 0.992763 8.812756 4.025967 4.937493 5.882843 2.551669 6.696109 8.054259 8.838742 4.808493 8.148992 3.620647 1.993655 9.107718 4.314716 5.098376 5.765781 2.797362 6.986833 7.964617 9.789710 7.956736 5.124123 3.939159 2.868738 2.450705 10.068054 9.368798 6.585567 5.594303 8.668936 8.716872 6.726470 4.905681 0.000000 4.433508 2.691955 6.069832 2.368544 6.289777 6.478774 4.636847 4.823639 6.637228 7.974019 0.993728 4.204225 3.714529 3.889540 5.702365 5.075453 5.142682 4.217870 4.400769 2.739979 5.843952 6.601321 2.036033 3.862218 4.443605 3.937783 6.240429 5.378770 5.236257 4.753055 2.944425 4.049708 6.454952 6.700748 6.409294 2.895681 2.418667 2.156681 6.654795 7.107971 4.417831 4.158269 6.453450 8.069648 0.000000 0.3650596 0.1582042 0.1197368 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= 266 266 266 266 266 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 14334 LenP2D= 44549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.41D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.86443536060 -1295.88489188325 -0.020456522653 -1296.27573103336 -0.390839150112 -1296.28882109702 -0.013090063655 -1296.29347822780 -0.004657130787 -1296.29393913687 -0.000460909072 -1296.29395396213 -0.000014825253 -1296.29404527989 -0.000091317761 -1296.29404723126 -0.000001951374 -1296.29404711069 0.000000120574 -1296.29404779764 -0.000000686952 -1296.29404780972 -0.000000012084 -1296.29404781092 -0.000000001195 -1296.29404781093 -0.000000000008 -1296.29404781094 -0.000000000008 -1296.29404781 15 1.291871857853e+03 -7.655263183996e+03 2.761783835459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. 7.39857254e-01 -3.25480830e-01 -4.07538925e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 8 8 8 8 8 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 -0.003856609 -0.019295781 0.001635710 0.007859965 0.009449763 0.003172798 0.005677107 -0.009567497 -0.026337088 -0.014000853 0.024390010 -0.013026525 -0.000301141 -0.027301771 -0.002246667 -0.016194982 -0.012980473 0.017274777 0.002347895 0.011329425 0.026612119 -0.005676007 0.015243989 0.027985595 0.030416194 -0.008694383 0.020968166 0.007789223 -0.024500085 0.013551552 -0.002477535 0.018043017 -0.023741180 0.008121613 -0.006159419 0.018160444 0.001246152 0.002090099 -0.011481126 0.002874449 0.001392233 0.023350500 -0.007636171 0.004621522 -0.016852263 -0.006307133 0.011177780 -0.018315389 0.001350335 0.008443276 -0.000183626 -0.009166922 -0.006028980 -0.024562722 0.000302670 0.007472335 -0.002169090 -0.014236423 0.005694990 0.003721726 0.011861754 0.001877308 -0.014565941 -0.011852161 0.001923717 0.002855621 -0.017493937 0.000122635 0.004592136 0.004259630 0.000031473 0.002245498 0.009570382 -0.007442392 -0.005967279 -0.003555127 -0.005545502 -0.003027947 -0.006604423 -0.002275903 -0.001602052 -0.000761388 0.007823396 -0.004760101 0.008050830 0.005791861 -0.001661770 0.010033326 -0.004184433 -0.005043796 -0.004139403 0.003153460 0.001782538 -0.004223661 -0.009629312 -0.000610716 -0.007374449 0.004018879 0.006506237 0.001529188 0.005156505 -0.002004115 -0.003013912 0.007535625 -0.001660207 0.005882299 -0.005849790 0.002128695 -0.000849469 -0.003766941 0.005194045 0.002063520 -0.006310386 0.001726776 0.002703074 -0.002035386 -0.000172603 0.000511473 -0.002276362 -0.000463484 0.003560100 -0.000339958 0.001325822 0.003355881 0.000974321 0.001788322 -0.002440287 0.005474555 -0.002424339 0.004196306 0.000702455 0.000301517 0.006598629 0.000250122 -0.004000571 0.030416194 0.010232646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.35357956318 -1296.35360958973 -0.000030026549 -1296.35360878385 0.000000805884 -1296.35361017020 -0.000001386349 -1296.35361018164 -0.000000011443 -1296.35361018992 -0.000000008275 -1296.35361019028 -0.000000000359 -1296.35361019033 -0.000000000050 -1296.35361019 8 1.290700205803e+03 -7.613267402909e+03 2.740713304071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827076 -18.825567 -18.803761 -18.799345 -18.790246 -18.779102 -18.776221 -18.775384 -18.774283 -18.771871 -18.762361 -10.045622 -10.018540 -9.994661 -9.992756 -9.990965 -9.983719 -9.983625 -9.980914 -9.980221 -9.976012 -9.967419 -9.958653 -1.025955 -0.995867 -0.975691 -0.974641 -0.963511 -0.951680 -0.943207 -0.939638 -0.937419 -0.934930 -0.922907 -0.763722 -0.745292 -0.727577 -0.722294 -0.661539 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13236 0.85935 0.94014 0.93445 0.94803 1.27115 1.20168 0.16197 0.45456 0.38054 1.13238 0.85939 0.93455 0.92869 1.11275 1.03905 1.26160 0.37715 0.29391 0.43744 1.13240 0.85934 0.94544 0.90983 1.09784 1.09426 1.22059 0.30473 0.29590 0.41456 1.13227 0.85953 0.93232 0.93385 1.02453 1.11226 1.32108 0.24534 0.41509 0.52389 1.13233 0.85947 0.94199 0.92767 1.16701 1.00542 1.26942 0.38984 0.29383 0.46795 1.13235 0.85942 0.94719 0.92019 1.14770 1.01270 1.27884 0.41983 0.23032 0.46830 1.13237 0.85941 0.94929 0.91391 1.11977 1.31090 1.00299 0.33378 0.51621 0.27059 1.13232 0.85952 0.94006 0.91959 1.15758 1.04906 1.23984 0.41522 0.29556 0.46171 1.13234 0.85947 0.94567 0.90549 1.33109 1.12204 0.99210 0.51879 0.37176 0.25241 1.13235 0.85948 0.94784 0.90435 0.96879 1.13495 1.33400 0.20532 0.41872 0.52338 1.13235 0.85949 0.94575 0.90562 0.97655 1.28417 1.17766 0.20386 0.50950 0.44315 1.17447 0.81388 0.74390 0.57315 0.76407 0.88888 0.89146 0.00815 0.07390 0.11380 1.17441 0.81398 0.73813 0.55197 0.81969 0.79530 0.94466 0.05272 0.08878 0.16636 1.17456 0.81385 0.76132 0.52806 0.79746 0.74036 0.94150 -0.00406 0.06201 0.17003 1.17443 0.81391 0.74292 0.57806 0.74101 0.87506 0.93878 0.05299 0.03449 0.15349 1.17441 0.81398 0.74094 0.55800 0.89999 0.71826 0.94239 0.13711 0.01607 0.18452 1.17441 0.81402 0.73700 0.56199 0.79237 0.86250 0.90125 0.07163 0.07018 0.10661 1.17443 0.81403 0.73886 0.57252 0.94433 0.86756 0.74193 0.16748 0.06368 0.04476 1.17442 0.81399 0.74467 0.55105 0.87524 0.78674 0.89556 0.08153 0.05465 0.18133 1.17450 0.81394 0.74928 0.55137 0.72838 0.91410 0.89251 0.03216 0.04287 0.15566 1.17454 0.81401 0.76147 0.53124 0.93112 0.77921 0.77273 0.15478 0.07619 0.06952 1.17438 0.81415 0.74187 0.62056 0.83570 0.82495 0.93635 0.11542 0.10622 0.17636 1.17437 0.81418 0.74048 0.63010 0.84716 0.85023 0.90002 0.14595 0.10028 0.17396 0.51105 0.26615 0.50968 0.24870 0.51204 0.27024 0.50790 0.21505 0.50922 0.24457 0.51165 0.29025 0.51247 0.22678 0.51139 0.25722 0.51238 0.24260 0.51678 0.24162 0.51495 0.27082 0.51181 0.29530 0.51233 0.25543 0.50996 0.27191 0.45633 0.14300 0.48056 0.15189 0.47987 0.15960 0.48568 0.17774 0.47472 0.14606 0.47039 0.15339 0.48051 0.15849 0.48027 0.16463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O O O O O O 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 -0.284251 -0.376902 -0.274882 -0.500157 -0.454943 -0.416827 -0.409219 -0.470448 -0.431152 -0.429191 -0.438099 -0.045653 -0.145980 0.014907 -0.105133 -0.185674 -0.091948 -0.129578 -0.159187 -0.054772 -0.064815 -0.345954 -0.376738 0.222800 0.241614 0.217719 0.277050 0.246214 0.198103 0.260753 0.231392 0.245018 0.241596 0.214221 0.192884 0.232238 0.218128 0.400676 0.367550 0.360529 0.336579 0.379217 0.376214 0.360997 0.355100 0.00000 -1.59019150e-01 1.93625022e-01 -4.35146769e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4042 0.4921 -1.1060 1.2763 -164.0494 -152.5030 -136.7588 12.0266 4.0557 3.9949 -12.9457 -1.3993 14.3450 12.0266 4.0557 3.9949 56.9853 23.2321 21.8707 -34.2635 35.9665 -77.0542 14.3174 -8.0769 46.6245 3.0520 -8061.5181 -3274.7447 -551.6440 83.2773 234.5540 429.1226 48.5463 51.0350 59.0651 -1797.7047 -1354.0267 -627.7732 11.0898 -36.2323 101.7993 0 -1296.3536102 7.958E-9 3.702E-5 -9.6247998,-1.0403385,10.6651383,8.9414628,3.0152959,2.9701203 C01 [X(C12H22O11)] -0.1590191 0.193625 -0.4351468 @ 0.000049018 -0.000006356 -0.000005017 0.000055208 -0.000046440 -0.000017606 -0.000080782 -0.000073802 0.000012713 -0.000029952 -0.000008183 0.000036362 -0.000010279 -0.000011196 0.000001669 0.000006707 0.000002868 0.000032079 0.000002836 0.000048745 0.000013527 0.000209994 -0.000007898 0.000054008 0.000009441 0.000103824 0.000006304 -0.000009514 -0.000027042 0.000029246 0.000005213 -0.000020009 -0.000052899 -0.000081926 -0.000049935 0.000059251 -0.000011044 0.000012052 -0.000014766 -0.000045473 0.000068873 0.000002086 0.000108760 0.000069614 -0.000050605 0.000006564 0.000023169 0.000002013 0.000004999 0.000013075 -0.000006167 -0.000014073 -0.000027428 -0.000034126 -0.000028386 -0.000087794 -0.000048524 -0.000001951 0.000017129 -0.000001227 0.000034858 0.000026008 -0.000015183 -0.000033551 -0.000015888 -0.000010919 -0.000008206 0.000024099 0.000022841 0.000011842 -0.000001504 -0.000006842 -0.000002801 0.000014392 -0.000028449 0.000005633 -0.000014268 0.000009964 -0.000013588 -0.000012257 0.000008639 0.000003285 0.000011197 0.000011862 0.000002364 -0.000000354 0.000011361 -0.000001313 -0.000009521 0.000012622 -0.000000196 -0.000001535 -0.000001518 0.000008744 -0.000007724 -0.000015431 -0.000011816 -0.000008915 0.000012473 -0.000005208 -0.000011001 0.000008532 0.000001130 -0.000008941 0.000005910 0.000007644 0.000007163 -0.000003995 0.000015161 -0.000002854 -0.000006969 -0.000009426 0.000011010 -0.000023085 -0.000005556 0.000008144 0.000010788 -0.000010835 0.000021167 0.000000726 0.000002431 -0.000012850 0.000008874 -0.000145240 0.000057435 -0.000025442 0.000013188 -0.000077595 -0.000010422 -0.000009908 0.000001265 -0.000008210 0.000006005 0.000010059 0.000013553 320.12179999999984 AuxInfo=1/0/N:23,22,20,15,18,17,13,19,16,12,21,14,11,10,7,6,4,8,5,9,3,2,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s3s12;s5s14;s6s16;s7s17;s8s13;s2s18;s3s9s19;s10s15;s11s20;s12;s13;s14;s15;s16;s17;s18;s20;s19;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000084571 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H22O11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.12179999999984 0 1 AuxInfo=1/0/N:23,22,20,15,18,17,13,19,16,12,21,14,11,10,7,6,4,8,5,9,3,2,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s3s12;s5s14;s6s16;s7s17;s8s13;s2s18;s3s9s19;s10s15;s11s20;s12;s13;s14;s15;s16;s17;s18;s20;s19;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4574.inp" -scrdir="/scratch/" chk=000084571-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000084571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000322 0.000076 0.023136 0.007847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.740394e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2285.5002495377 274 640 274 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.12179999999984 AuxInfo=1/0/N:23,22,20,15,18,17,13,19,16,12,21,14,11,10,7,6,4,8,5,9,3,2,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s3s12;s5s14;s6s16;s7s17;s8s13;s2s18;s3s9s19;s10s15;s11s20;s12;s13;s14;s15;s16;s17;s18;s20;s19;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.362568 0.000000 3.753769 5.487455 0.000000 3.067763 2.635263 4.203883 0.000000 2.992162 3.751760 6.180061 5.764218 0.000000 4.881344 4.158407 8.517509 6.744933 2.848054 0.000000 4.625618 2.889754 8.200115 5.139384 4.468662 2.922776 0.000000 4.928836 5.420293 3.692660 2.866881 7.915288 9.374664 7.854574 0.000000 4.613011 6.182977 2.376960 4.351132 7.364615 9.439309 8.602957 2.720610 0.000000 4.321440 6.552896 2.841283 6.293839 5.450357 8.238422 8.843546 6.377435 4.413317 0.000000 4.999938 2.967242 6.913979 3.311352 6.435534 6.250219 4.406156 5.815536 7.593818 8.652131 0.000000 1.497312 3.050379 2.462349 2.521484 4.271872 6.230407 5.749493 3.821328 3.598672 3.857061 4.949099 0.000000 2.489057 3.261621 2.885455 1.464251 5.462806 7.013502 5.875882 2.459155 3.045975 4.982476 4.626769 1.543192 0.000000 1.424301 1.489934 4.858441 3.356674 2.485200 3.811687 3.649597 5.780445 5.906613 5.363515 4.201148 2.473576 3.356045 0.000000 2.439985 4.502489 1.489158 3.848529 4.772909 7.162075 7.035959 4.209960 2.932894 2.464310 6.469668 1.541111 2.520862 3.659985 0.000000 2.418950 2.437055 6.067625 4.697242 1.465430 2.470595 3.140754 7.112575 7.001156 6.008244 5.204185 3.798659 4.684466 1.535880 4.707085 0.000000 3.774491 2.846117 7.335515 5.449812 2.394289 1.451924 2.531248 8.126761 8.354389 7.369398 4.970359 4.994659 5.772131 2.524030 6.066739 1.548092 0.000000 4.240659 2.430191 7.725804 4.982781 3.804175 2.450158 1.461892 7.812210 8.522167 8.275024 3.887235 5.279393 5.679323 2.963123 6.594103 2.577260 1.552767 0.000000 3.853147 4.637567 2.454524 2.390844 6.782733 8.471894 7.327344 1.466830 2.455493 5.149872 5.368230 2.541951 1.539111 4.722593 2.937101 6.124237 7.181683 7.065177 0.000000 3.706163 1.500121 6.747713 3.757572 4.226894 3.789499 2.473049 6.617356 7.608501 7.724853 2.474258 4.363006 4.620782 2.473992 5.819920 2.952578 2.505454 1.546984 5.863349 0.000000 4.288622 5.684079 1.449161 3.787453 7.065746 9.145089 8.367662 2.407672 1.454131 4.160584 6.783197 2.950578 2.550346 5.407440 2.473582 6.695062 7.928993 8.070453 1.545680 6.990906 0.000000 3.045994 5.164718 2.382123 5.087167 4.392912 7.074393 7.548748 5.671500 4.246957 1.458918 7.237666 2.581452 3.914707 3.982606 1.531214 4.777121 6.083085 6.909417 4.321668 6.292830 3.732515 0.000000 4.765402 2.426691 7.407183 3.752610 5.724497 5.061491 3.008641 6.517552 8.011522 8.806063 1.463666 5.150514 4.977415 3.766288 6.683947 4.385860 3.930492 2.619912 6.041589 1.531858 7.381002 7.378538 0.000000 2.138522 3.084187 2.764202 2.742984 4.415293 6.278515 5.910616 4.233051 4.349225 4.167368 4.522441 1.111591 2.193893 2.533461 2.197046 3.984113 4.939281 5.196337 2.857188 4.118306 3.382474 2.791350 4.901522 0.000000 2.643183 3.642881 3.288616 2.117697 5.570905 7.101142 5.899779 2.639465 2.757068 5.109144 5.331943 2.152092 1.110713 3.715329 2.756556 4.794448 6.003694 5.943912 2.173271 5.098605 2.832725 4.214827 5.471161 3.084649 0.000000 2.107951 2.120742 4.812363 3.741347 2.734232 4.171837 4.345552 6.085287 6.251028 5.262339 4.166766 2.654931 3.744913 1.114651 3.772976 2.206236 2.813202 3.337814 4.882251 2.655496 5.521105 3.826274 3.962262 2.248721 4.346297 0.000000 2.659781 4.844764 2.121985 4.173602 4.957051 7.315960 7.124009 4.305960 2.583987 2.677518 7.033889 2.184750 2.777550 4.052915 1.106760 4.883596 6.353391 6.888771 3.302891 6.264332 2.720669 2.181393 7.112751 3.111392 2.550531 4.421444 0.000000 2.603660 2.701489 6.322970 4.752857 2.131350 2.717996 2.895966 7.053816 6.886758 6.319197 5.574545 4.078702 4.718593 2.161839 4.924241 1.109833 2.198520 2.885828 6.230967 3.411576 6.799597 5.195601 4.647745 4.517371 4.579109 3.106250 4.861221 0.000000 4.079718 3.244507 7.323404 5.739591 2.558822 2.116150 3.453226 8.392819 8.626585 7.281579 4.998376 5.103701 6.039560 2.750485 6.142047 2.151227 1.116273 2.166738 7.327590 2.710925 8.037011 5.971163 4.164512 4.820767 6.440487 2.574444 6.597255 3.087468 0.000000 5.288925 3.413798 8.691616 5.880834 4.561623 2.684921 2.039643 8.740831 9.568471 9.213117 4.209953 6.269490 6.673943 3.953168 7.597548 3.515259 2.173053 1.103343 8.004127 2.201352 9.053069 7.835167 2.924325 6.073868 6.995916 4.138249 7.946513 3.882444 2.474111 0.000000 3.927347 2.127149 6.643401 4.126560 4.246470 4.080897 3.439788 6.888109 7.822088 7.535437 2.606187 4.399995 4.881974 2.625474 5.801126 3.244993 2.726015 2.205389 5.975876 1.110592 7.032391 6.082023 2.157129 3.893298 5.535177 2.318989 6.413590 3.983669 2.457144 2.580098 0.000000 4.232785 4.718249 2.778683 2.575053 6.999292 8.616916 7.516537 2.131703 3.405819 5.479595 4.969442 2.842946 2.166369 4.849113 3.400022 6.347217 7.246994 7.080778 1.108187 5.743727 2.184808 4.554453 5.851908 2.711228 3.081228 4.778625 4.035217 6.621169 7.244792 7.929091 5.684364 0.000000 5.306985 6.601570 2.028059 4.580629 8.019078 10.128674 9.348777 2.782361 2.119170 4.657494 7.389609 3.899167 3.508670 6.352271 3.371442 7.688867 8.874301 8.992118 2.204992 7.829636 1.104805 4.405823 8.138957 4.123293 3.876796 6.346381 3.702710 7.854397 8.903939 9.936769 7.785880 2.468089 0.000000 2.727229 4.874626 3.363464 5.325467 3.420185 6.193687 6.962516 6.321452 4.972969 2.056144 7.243279 2.842568 4.282173 3.523050 2.172705 4.007162 5.334969 6.328371 5.005229 5.938570 4.604677 1.101731 7.172216 3.112270 4.474474 3.452581 2.551856 4.433734 5.262331 7.242223 5.769843 5.281270 5.386518 0.000000 3.481562 5.256680 2.591570 5.195256 4.681389 7.255087 7.768977 5.881018 4.812196 2.132256 6.987804 2.825858 4.192216 4.120670 2.166928 5.051171 6.167212 6.953159 4.443184 6.210077 3.982293 1.112237 7.267134 2.581570 4.741760 3.666873 3.092518 5.657985 5.867375 7.790301 5.815084 4.399305 4.483434 1.805215 0.000000 5.732814 3.391023 8.420625 4.832299 6.308704 5.224299 3.292883 7.559363 9.103413 9.734537 2.051760 6.168163 6.064463 4.607306 7.693596 5.029882 4.254841 2.842459 7.090901 2.161175 8.434982 8.290772 1.102725 5.837016 6.572640 4.692292 8.154587 5.343847 4.389753 2.710849 2.546974 6.829652 9.162141 8.036158 8.115064 0.000000 4.889402 2.623731 7.613245 3.688819 6.028255 5.275578 2.730334 6.350538 7.892501 9.081923 2.146965 5.351805 4.950719 4.082580 6.859310 4.594759 4.288132 2.909679 6.074610 2.177384 7.440612 7.704885 1.107938 5.320282 5.245233 4.538432 7.130031 4.589407 4.768050 3.331687 3.079107 6.054373 8.250378 7.488206 7.737168 1.791527 0.000000 2.629192 1.670199 4.713174 1.010903 5.027715 5.775075 4.144409 3.829881 5.015489 6.427682 2.924724 2.590416 2.015487 2.610259 4.056463 3.841425 4.501407 3.991862 3.265408 2.850592 4.527229 5.132984 3.012336 2.803697 2.480497 3.137979 4.352305 3.890599 4.866375 4.917034 3.361309 3.439728 5.400386 5.162516 5.268355 4.112983 2.944144 0.000000 2.770550 4.114100 5.695321 5.770604 0.990169 3.679907 5.057848 7.635241 6.779516 4.736960 6.931497 4.019101 5.236562 2.767381 4.242765 2.022379 3.268361 4.565368 6.510123 4.864870 6.611956 3.828757 6.304716 4.349850 5.220437 3.133381 4.281438 2.342864 3.513120 5.414880 4.945749 6.843673 7.580815 2.795363 4.316628 6.995704 6.517451 5.138790 0.000000 4.926920 4.662571 8.441126 7.163223 2.391648 0.993224 3.812076 9.663036 9.457625 7.834732 6.954204 6.298697 7.242372 4.004800 7.043637 2.558414 1.986376 3.303847 8.676351 4.484174 9.192639 6.774626 5.860262 6.371958 7.304823 4.299306 7.173803 2.864509 2.398055 3.603416 4.652517 8.850076 10.173096 5.811006 6.989921 6.090472 6.107612 6.240101 3.178718 0.000000 3.955764 2.458251 7.497368 4.487890 4.249020 3.315441 0.993108 7.083704 7.736778 8.208458 4.403233 5.088354 5.120961 3.222368 6.328362 2.853537 2.774538 2.008012 6.603087 2.594640 7.600832 6.958864 3.158537 5.401860 5.030088 4.101357 6.322954 2.375210 3.758669 2.868580 3.629707 6.903989 8.611436 6.415255 7.278688 3.727794 2.717350 3.515896 4.668475 4.054792 0.000000 4.975639 5.032937 4.419844 2.418899 7.910809 9.081661 7.313999 0.991903 3.588646 7.044006 5.132933 4.032632 2.543593 5.639526 4.730439 6.954652 7.833134 7.342663 2.005833 6.125020 3.270324 6.190718 5.839913 4.384599 2.756216 5.993241 4.849488 6.868255 8.142551 8.224693 6.476135 2.449531 3.704011 6.731565 6.365804 6.854984 5.601781 3.371804 7.731323 9.465443 6.580174 0.000000 4.963954 6.233890 3.186916 4.158567 7.831800 9.682495 8.549433 2.141329 0.997189 5.370323 7.432271 4.005359 3.072017 6.187850 3.667601 7.299950 8.590646 8.590472 2.430680 7.643662 1.981089 5.087710 7.872225 4.764397 2.666375 6.616102 3.302263 7.100877 8.935653 9.628376 7.953782 3.449221 2.533680 5.749041 5.622002 8.966647 7.647972 4.896246 7.301623 9.790468 7.662502 2.962162 0.000000 4.776832 6.937114 2.379513 6.298976 6.277838 9.009056 9.386827 5.968074 3.917383 0.992763 8.812757 4.025967 4.937493 5.882844 2.551669 6.696109 8.054259 8.838743 4.808493 8.148992 3.620648 1.993655 9.107718 4.314717 5.098376 5.765782 2.797363 6.986833 7.964617 9.789710 7.956736 5.124123 3.939160 2.868738 2.450705 10.068054 9.368799 6.585568 5.594304 8.668936 8.716873 6.726470 4.905681 0.000000 4.433509 2.691956 6.069833 2.368544 6.289777 6.478774 4.636847 4.823640 6.637229 7.974020 0.993728 4.204226 3.714529 3.889540 5.702366 5.075453 5.142682 4.217870 4.400769 2.739979 5.843953 6.601321 2.036033 3.862218 4.443606 3.937783 6.240430 5.378770 5.236257 4.753055 2.944426 4.049709 6.454953 6.700748 6.409294 2.895680 2.418667 2.156681 6.654795 7.107971 4.417831 4.158270 6.453450 8.069649 0.000000 C12H22O11 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 0 320.12179999999984 AuxInfo=1/0/N:23,22,20,15,18,17,13,19,16,12,21,14,11,10,7,6,4,8,5,9,3,2,1/rA:45OOOOOOOOOOOCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s4s12;s1s2;s3s12;s5s14;s6s16;s7s17;s8s13;s2s18;s3s9s19;s10s15;s11s20;s12;s13;s14;s15;s16;s17;s18;s20;s19;s21;s22;s22;s23;s23;s4;s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3650596 0.1582042 0.1197368 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= 16653 NPrTT= 84804 LenC2= 14334 LenP2D= 44549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.41D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1295.95963216625 -1295.95592261980 0.003709546447 -1296.33296900100 -0.377046381197 -1296.34849820382 -0.015529202828 -1296.35281446471 -0.004316260887 -1296.35347510890 -0.000660644189 -1296.35349243605 -0.000017327148 -1296.35349634106 -0.000003905017 -1296.35350451210 -0.000008171034 -1296.35350668509 -0.000002172988 -1296.35350643715 0.000000247941 -1296.35350680221 -0.000000365061 -1296.35350680652 -0.000000004317 -1296.35350680651 0.000000000018 -1296.35350680665 -0.000000000147 -1296.35350681 15 1.290700703096e+03 -7.613267828393e+03 2.740713368953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652456 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= 750000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.65D+02 1.96D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.73D+01 4.74D-01. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 9.59D-02 2.51D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 5.95D-05 4.08D-04. 83 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 5.14D-09 3.82D-06. 4 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 4.89D-13 5.01D-08. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 6.31D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 6.61D-15 Solved reduced A of dimension 630 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.452 0.267 174.257 -3.323 -0.609 127.353 284.184 -1.328 267.861 -5.572 -0.396 233.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7018.600S Thu Oct 5 07:31:12 2017 -18.82706 -18.82557 -18.80376 -18.79932 -18.79023 -18.77911 -18.77622 -18.77538 -18.77430 -18.77188 -18.76236 -10.04562 -10.01854 -9.99465 -9.99275 -9.99096 -9.98372 -9.98362 -9.98090 -9.98021 -9.97600 -9.96742 -9.95865 -1.02595 -0.99586 -0.97569 -0.97464 -0.96351 -0.95168 -0.94321 -0.93964 -0.93742 -0.93493 -0.92291 -0.76372 -0.74529 -0.72757 -0.72230 -0.66154 -0.64529 -0.62578 -0.59428 -0.58648 -0.57955 -0.56140 -0.54467 -0.52148 -0.51439 -0.50783 -0.49663 -0.49078 -0.48701 -0.47497 -0.46878 -0.45919 -0.45483 -0.45120 -0.44305 -0.43889 -0.42875 -0.41158 -0.41020 -0.40214 -0.39610 -0.38938 -0.38261 -0.37914 -0.37136 -0.36145 -0.35611 -0.33170 -0.32925 -0.32508 -0.31651 -0.31284 -0.30814 -0.30233 -0.29834 -0.29288 -0.28968 -0.28203 -0.27719 -0.26409 -0.25537 -0.25067 -0.24903 -0.24718 -0.23815 -0.23384 -0.22954 -0.22482 -0.02096 -0.01424 0.01117 0.01945 0.02564 0.03951 0.04328 0.04993 0.05275 0.05788 0.06141 0.06710 0.08080 0.08475 0.08819 0.09644 0.10230 0.10529 0.10879 0.11331 0.12026 0.12491 0.12661 0.13181 0.13495 0.14337 0.14580 0.14615 0.15152 0.15495 0.16074 0.16559 0.17541 0.17808 0.18572 0.18652 0.19167 0.19307 0.20050 0.20905 0.21162 0.22461 0.22833 0.23318 0.24411 0.25677 0.27867 0.28466 0.29495 0.30278 0.30529 0.31449 0.32241 0.32955 0.33155 0.33895 0.34959 0.35880 0.36089 0.36517 0.36854 0.37340 0.37631 0.38633 0.38710 0.39877 0.40637 0.40993 0.41992 0.44162 0.44514 0.45931 0.46600 0.46841 0.47597 0.49380 0.50681 0.52378 0.53626 0.54295 0.55939 0.56921 0.62620 0.63115 0.63373 0.63690 0.65037 0.65472 0.66645 0.68903 0.71261 0.73089 0.73875 0.75358 0.76625 0.77226 0.77676 0.78365 0.79915 0.80304 0.81033 0.82661 0.83369 0.84537 0.84908 0.85907 0.86905 0.88145 0.89366 0.90217 0.90515 0.91117 0.92162 0.93052 0.93230 0.94688 0.96127 0.97327 0.98206 0.98812 1.00111 1.01386 1.02633 1.03421 1.05334 1.06584 1.07642 1.08082 1.08771 1.10886 1.11224 1.13310 1.13810 1.14947 1.15641 1.16485 1.17898 1.18528 1.20313 1.20834 1.24196 1.25588 1.26575 1.28271 1.31766 1.39288 1.41067 1.45231 1.47854 1.61864 1.62981 1.66136 1.67099 1.68202 1.70283 1.73927 1.75616 1.78431 1.81686 1.87512 22.36716 22.39929 22.48123 22.50266 22.52411 22.54394 22.57754 22.59703 22.60260 22.61756 22.63468 22.64234 41.45497 41.46666 41.47481 41.48427 41.49367 41.50150 41.50816 41.52496 41.53487 41.56223 41.57997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O O O O O O 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 -0.284204 -0.376959 -0.275012 -0.500169 -0.454929 -0.416814 -0.409220 -0.470444 -0.431161 -0.429209 -0.438104 -0.045532 -0.146185 0.014776 -0.104697 -0.185574 -0.092084 -0.129392 -0.159084 -0.054868 -0.064839 -0.346027 -0.376714 0.222780 0.241613 0.217777 0.276894 0.246185 0.198103 0.260742 0.231414 0.244958 0.241641 0.214227 0.192884 0.232244 0.218112 0.400689 0.367550 0.360524 0.336575 0.379201 0.376221 0.361005 0.355104 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 O O O O O O O O O O O C C C C C C C C C C C C -0.284204 -0.376959 -0.275012 -0.099480 -0.087380 -0.056290 -0.072645 -0.091242 -0.054940 -0.068205 -0.083000 0.177248 0.095428 0.232553 0.172197 0.060611 0.106018 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