Gaussian 09 GINC-KIMIK2026 CBGUSER 000005635 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 310.1962999999998 0 1 AuxInfo=1/0/N:17,23,12,13,15,18,20,24,10,14,16,21,22,11,8,7,9,19,6,5,2,3,4,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.3,20.1/rA:43OOOOO1NCCCC3CCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s7;s2s9;s10;s6s12;s8;s10s11;s14;s6;s14;s1s5s16;s16;s3s18;s4s20s21;s2;s3s4;s7;s8;s9;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19702.inp" -scrdir="/scratch/" chk=000005635.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005635 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 20 20 21 23 23 23 24 24 9 19 11 23 21 24 22 24 19 7 13 17 8 10 25 9 14 26 11 27 12 15 15 28 13 29 30 31 32 16 18 33 19 20 34 35 36 21 37 22 38 22 39 40 41 42 43 1.4534 1.3611 1.4227 1.4204 1.3612 1.442 1.3613 1.442 1.2235 1.4813 1.4789 1.4593 1.5564 1.5108 1.1 1.5431 1.5095 1.0989 1.5378 1.099 1.4939 1.3395 1.4984 1.0989 1.5242 1.0956 1.094 1.0953 1.0989 1.4142 1.4019 1.0866 1.4819 1.4003 1.0959 1.0897 1.0964 1.38 1.0849 1.3795 1.0845 1.3754 1.0944 1.095 1.0928 1.0961 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 11 21 22 7 7 13 6 6 6 8 8 10 7 7 7 9 9 14 1 1 1 8 8 11 7 7 12 2 2 2 9 9 15 10 10 10 13 13 29 6 6 6 12 12 31 8 8 16 10 10 11 14 14 19 6 6 6 34 34 35 14 14 21 1 1 5 16 16 22 3 3 18 4 4 20 2 2 2 39 39 40 3 3 3 4 4 42 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 23 24 24 13 17 17 8 10 25 10 25 25 9 14 26 14 26 26 8 11 27 11 27 27 12 15 15 9 15 28 15 28 28 13 29 30 29 30 30 12 31 32 31 32 32 16 18 18 11 33 33 19 20 20 34 35 36 35 36 36 21 37 37 5 16 16 22 38 38 18 22 22 20 21 21 39 40 41 40 41 41 4 42 43 42 43 43 120.2998 111.4569 101.0177 101.0231 104.1341 114.2389 109.5152 117.5747 101.608 108.8594 110.5001 110.4407 107.1097 109.578 114.1223 110.1894 104.2396 108.6062 109.8368 109.1334 108.9738 107.1409 111.639 110.4486 109.3879 109.6374 124.9008 124.7852 110.6569 109.3981 108.1513 113.9098 108.5825 105.8861 102.577 110.5139 112.0255 110.685 111.1041 109.771 105.6394 111.3902 111.3705 111.2531 109.1876 108.005 119.1031 121.1368 119.7186 122.1933 119.7101 117.8611 119.81 121.0735 119.115 112.6193 111.4137 110.2441 108.6397 107.9739 105.6544 118.0121 121.1919 120.7935 122.5458 115.7245 121.7291 117.4084 122.0521 120.5333 125.8024 112.3313 121.8663 125.8084 112.3105 121.8789 107.4104 111.7837 112.0734 107.5753 106.7489 110.9484 113.3166 108.6741 108.6843 108.6707 108.6782 108.7288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 9 9 23 23 23 11 11 11 24 24 21 21 21 24 24 22 22 22 13 13 13 17 17 17 7 7 7 17 17 17 7 7 7 13 13 13 6 6 6 10 10 10 25 25 25 6 6 8 8 25 25 7 7 7 14 14 14 26 26 26 7 7 9 9 26 26 1 1 1 8 8 8 27 27 27 7 7 7 15 15 15 7 7 12 12 2 2 9 9 28 28 10 10 10 29 29 29 30 30 30 8 8 18 18 8 8 16 16 14 14 20 20 14 14 19 19 14 14 37 37 16 16 38 38 3 3 18 18 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 9 9 9 19 19 11 11 11 23 23 23 21 21 24 24 24 22 22 24 24 24 7 7 7 7 7 7 13 13 13 13 13 13 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 11 27 5 16 9 15 28 39 40 41 18 22 4 42 43 20 21 3 42 43 8 10 25 8 10 25 12 31 32 12 31 32 34 35 36 34 35 36 9 14 26 9 14 26 9 14 26 12 15 12 15 12 15 1 11 27 1 11 27 1 11 27 16 18 16 18 16 18 2 15 28 2 15 28 2 15 28 13 29 30 13 29 30 11 33 11 33 10 33 10 33 10 33 6 31 32 6 31 32 6 31 32 19 20 19 20 21 37 21 37 1 5 1 5 22 38 22 38 3 22 3 22 4 21 4 21 4 20 4 20 -50.4481 -172.5906 69.1548 -171.5069 8.7736 -53.7032 -179.9997 65.1128 -163.5995 -45.8172 79.4601 179.8292 -0.1624 0.2819 121.1886 -120.6416 179.6444 0.1754 -0.2867 -121.1954 120.6402 159.5156 38.8111 -73.9911 -81.0671 158.2285 45.4262 -39.4552 -160.3809 78.972 -162.0307 77.0436 -43.6035 -50.2604 72.1055 -170.9222 66.0794 -171.5547 -54.5825 -164.4824 79.0747 -45.0373 -48.5316 -164.9745 70.9135 69.7985 -46.6445 -170.7565 -25.0283 145.902 -150.5718 20.3584 89.083 -99.9867 -60.6564 59.8658 -178.1916 61.8754 -177.6023 -55.6598 178.9302 -60.5476 61.395 80.2982 -102.0539 -39.202 138.4459 -155.4009 22.247 -43.2313 80.5079 -161.7857 -163.8469 -40.1077 77.5987 73.6013 -162.6595 -44.9531 1.7025 119.7299 -117.5209 -169.2406 -51.2132 71.536 -0.5321 -174.836 169.0531 -5.2507 134.7419 -50.8539 10.3244 -175.2713 -108.9241 65.4801 22.7111 143.726 -97.1623 -95.1953 25.8197 144.9314 142.5769 -96.4081 22.7036 0.6207 -179.8378 -177.0612 2.4803 -179.7498 0.8118 -2.1162 178.4454 17.7422 -161.9799 -161.8084 18.4696 -1.2919 179.6086 178.2528 -0.8467 -179.3179 0.6729 0.1228 -179.8864 -179.6155 -0.1941 -0.5016 178.9198 -0.009 -179.5018 179.999 0.5062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 85639 LenC2= 14659 LenP2D= 46799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.93D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00141 0.00271 0.00768 0.00937 0.01188 0.01260 0.01306 0.01408 0.01442 0.01513 0.01628 0.01731 0.01801 0.02175 0.02189 0.02222 0.02236 0.02336 0.02344 0.02476 0.03055 0.03241 0.03931 0.04213 0.04315 0.04604 0.04782 0.05106 0.05206 0.05501 0.05751 0.05961 0.06122 0.06357 0.07041 0.07158 0.07511 0.07588 0.07616 0.07940 0.08185 0.08392 0.08438 0.09650 0.09874 0.10012 0.10699 0.11275 0.11580 0.11855 0.13176 0.14745 0.15392 0.15520 0.15895 0.15966 0.15986 0.16000 0.16026 0.16060 0.16070 0.16346 0.17788 0.19371 0.20225 0.21224 0.22175 0.23138 0.23932 0.24154 0.24828 0.24916 0.24947 0.25350 0.26054 0.26871 0.27272 0.28558 0.29337 0.30128 0.30614 0.31214 0.31856 0.32164 0.33661 0.33688 0.33799 0.33808 0.33816 0.33925 0.33984 0.33986 0.34098 0.34107 0.34144 0.34204 0.34233 0.34305 0.34330 0.34412 0.34560 0.35205 0.35396 0.35450 0.35835 0.36094 0.36762 0.37455 0.37971 0.39704 0.41742 0.42561 0.43097 0.44463 0.46392 0.47890 0.48624 0.49188 0.49559 0.53702 0.55395 0.92630 RFO step: Lambda=-1.02429200D-08. 1 2 3 0.00102976 0.00000182 0.00000000 0.00000243 0.00000196 0.00000196 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.82897 2.66798 2.77107 2.77021 2.66387 2.82178 2.67767 2.80543 2.36254 2.82108 2.82906 2.79178 2.95371 2.88501 2.11887 2.92797 2.87268 2.09072 2.93429 2.09584 2.87946 2.55507 2.85357 2.11818 2.92160 2.08844 2.08736 2.08642 2.11463 2.69353 2.68501 2.07249 2.82409 2.69836 2.11536 2.07814 2.08763 2.63886 2.06553 2.62608 2.06440 2.67585 2.08083 2.10258 2.09149 2.08078 2.08802 2.04670 1.98364 1.84082 1.84137 1.83677 2.01742 1.94008 2.03493 1.79866 1.92640 1.90689 1.88664 1.90643 1.88470 2.02154 1.86460 1.85982 1.90848 1.92277 1.90477 1.89873 1.85846 1.98116 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1.92640 1.90693 1.88671 1.90644 1.88473 2.02157 1.86457 1.85979 1.90846 1.92279 1.90477 1.89873 1.85847 1.98115 1.90415 1.91256 1.90107 2.15117 2.22693 2.00338 1.87450 1.87977 1.98211 1.83182 1.88659 1.80270 1.92099 1.96965 1.93888 1.95495 1.87727 1.82977 1.92155 1.93405 1.97945 1.91659 1.88290 2.05517 2.12837 2.09963 2.14906 2.11866 2.01351 2.10901 2.12320 2.05098 1.96283 1.93760 1.90352 1.88766 1.88584 1.88411 2.04678 2.11461 2.12176 2.06876 2.04436 2.17006 2.03856 2.09521 2.14941 2.22199 1.92838 2.13268 2.23282 1.92462 2.12528 1.84337 1.94559 1.94242 1.90910 1.90503 1.91654 1.87506 1.89950 1.89670 1.90583 1.90783 1.97624 -0.88062 -3.05074 1.17252 -2.95198 0.18616 -1.02961 3.03149 1.00322 -2.97875 -0.90698 1.23922 3.06276 -0.09587 0.15620 2.21768 -1.90615 -3.07244 0.10205 -0.15810 -2.21548 1.89703 2.71421 0.62596 -1.40800 -1.42153 2.77340 0.73945 -0.67157 -2.80647 1.39512 -2.86779 1.28049 -0.80110 -1.00053 1.11716 -3.09218 1.09141 -3.07409 -1.00024 -2.99986 1.20040 -0.94869 -0.97079 -3.05371 1.08039 1.10211 -0.98082 -3.12990 -0.35179 2.70016 -2.52630 0.52565 1.69631 -1.53493 -1.08971 1.03115 -3.11384 1.09295 -3.06937 -0.93118 -3.11239 -0.99153 1.14666 1.41283 -1.73546 -0.68367 2.45122 -2.75215 0.38274 -0.61008 1.55605 -2.67019 -2.73432 -0.56819 1.48876 1.41533 -2.70172 -0.64477 -0.04659 2.02471 -2.16121 -3.09356 -1.02226 1.07500 -0.05650 -3.12789 2.97801 -0.09338 2.29918 -0.90872 0.06473 3.14001 -1.96024 1.11504 0.43003 2.52682 -1.64844 -1.62881 0.46798 2.57590 2.55458 -1.63182 0.47610 0.01637 -3.12328 -3.11863 0.02490 3.13300 0.00133 -0.01547 3.13605 0.27277 -2.87249 -2.87068 0.26725 -0.01567 3.12743 3.12779 -0.01229 3.12086 -0.00188 -0.03070 3.12975 -3.10721 -0.00192 0.03282 3.13811 -0.00364 -3.11470 3.12195 0.01088 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.007681 0.001030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.345363e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 18 18 20 20 21 23 23 23 24 24 9 19 11 23 21 24 22 24 19 7 13 17 8 10 25 9 14 26 11 27 12 15 15 28 13 29 30 31 32 16 18 33 19 20 34 35 36 21 37 22 38 22 39 40 41 42 43 1.497 1.4118 1.4664 1.4659 1.4097 1.4932 1.417 1.4846 1.2502 1.4929 1.4971 1.4773 1.563 1.5267 1.1213 1.5494 1.5202 1.1064 1.5528 1.1091 1.5237 1.3521 1.51 1.1209 1.546 1.1052 1.1046 1.1041 1.119 1.4254 1.4208 1.0967 1.4944 1.4279 1.1194 1.0997 1.1047 1.3964 1.093 1.3897 1.0924 1.416 1.1011 1.1126 1.1068 1.1011 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 11 21 22 7 7 13 6 6 6 8 8 10 7 7 7 9 9 14 1 1 1 8 8 11 7 7 12 2 2 2 9 9 15 10 10 10 13 13 29 6 6 6 12 12 31 8 8 16 10 10 11 14 14 19 6 6 6 34 34 35 14 14 21 1 1 5 16 16 22 3 3 18 4 4 20 2 2 2 39 39 40 3 3 3 4 4 42 1 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 23 24 24 13 17 17 8 10 25 10 25 25 9 14 26 14 26 26 8 11 27 11 27 27 12 15 15 9 15 28 15 28 28 13 29 30 29 30 30 12 31 32 31 32 32 16 18 18 11 33 33 19 20 20 34 35 36 35 36 36 21 37 37 5 16 16 22 38 38 18 22 22 20 21 21 39 40 41 40 41 41 4 42 43 42 43 43 117.2674 113.6544 105.4715 105.5027 105.239 115.5894 111.1583 116.5928 103.0555 110.3746 109.257 108.0967 109.2303 107.9855 115.8255 106.8337 106.5599 109.3476 110.1665 109.1352 108.7894 106.4818 113.5123 109.0994 109.5824 108.9221 123.2518 127.5959 114.7875 107.3998 107.7026 113.568 104.9563 108.0902 103.2843 110.0603 112.8581 111.0838 112.0154 107.5618 104.8356 110.0971 110.8133 113.4142 109.8132 107.8828 117.7536 121.9455 120.2998 123.1312 121.3898 115.3669 120.8372 121.6494 117.5133 112.4628 111.0178 109.0644 108.1542 108.0501 107.9496 117.2729 121.1586 121.566 118.5297 117.1326 124.3374 116.8027 120.05 123.1472 127.3092 110.4912 122.1928 127.9284 110.2772 121.7685 105.6147 111.4738 111.2939 109.384 109.1485 109.8121 107.4432 108.8315 108.6734 109.1977 109.3059 113.2256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 9 9 23 23 23 11 11 11 24 24 21 21 21 24 24 22 22 22 13 13 13 17 17 17 7 7 7 17 17 17 7 7 7 13 13 13 6 6 6 10 10 10 25 25 25 6 6 8 8 25 25 7 7 7 14 14 14 26 26 26 7 7 9 9 26 26 1 1 1 8 8 8 27 27 27 7 7 7 15 15 15 7 7 12 12 2 2 9 9 28 28 10 10 10 29 29 29 30 30 30 8 8 18 18 8 8 16 16 14 14 20 20 14 14 19 19 14 14 37 37 16 16 38 38 3 3 18 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 9 9 9 19 19 11 11 11 23 23 23 21 21 24 24 24 22 22 24 24 24 7 7 7 7 7 7 13 13 13 13 13 13 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 11 27 5 16 9 15 28 39 40 41 18 22 4 42 43 20 21 3 42 43 8 10 25 8 10 25 12 31 32 12 31 32 34 35 36 34 35 36 9 14 26 9 14 26 9 14 26 12 15 12 15 12 15 1 11 27 1 11 27 1 11 27 16 18 16 18 16 18 2 15 28 2 15 28 2 15 28 13 29 30 13 29 30 11 33 11 33 10 33 10 33 10 33 6 31 32 6 31 32 6 31 32 19 20 19 20 21 37 21 37 1 5 1 5 22 38 22 38 3 22 3 22 4 21 4 21 4 20 4 -50.4555 -174.795 67.1798 -169.1336 10.6673 -58.9778 173.7034 57.497 -170.698 -51.9952 70.977 175.6001 -5.345 8.7059 126.8267 -109.458 -176.1589 5.6858 -8.8106 -126.694 108.9433 155.5128 35.8631 -80.6749 -81.4457 158.9047 42.3666 -38.4943 -160.8143 79.9179 -164.3296 73.3504 -45.9175 -57.3079 64.0272 -177.1511 62.5497 -176.1151 -57.2935 -171.8908 68.7669 -54.3657 -55.6286 -174.9709 61.8965 63.1356 -56.2067 -179.3393 -20.1369 154.7252 -144.7318 30.1303 97.2119 -87.926 -62.4364 59.0806 -178.409 62.6188 -175.8642 -53.3539 -178.3292 -56.8122 65.6982 80.9501 -99.4335 -39.1684 140.4479 -157.6852 21.9312 -34.9541 89.1575 -152.991 -156.6641 -32.5525 85.299 81.0929 -154.7954 -36.944 -2.6986 115.9679 -123.8644 -177.275 -58.6085 61.5593 -3.2479 -179.2199 170.6145 -5.3575 131.7387 -52.0663 3.7108 179.9058 -112.3107 63.8842 24.6666 144.8029 -94.4203 -93.2868 26.8494 147.6262 146.4013 -93.4625 27.3143 0.9351 -178.9504 -178.6878 1.4266 179.5127 0.0802 -0.8805 179.687 15.6289 -164.5829 -164.4809 15.3073 -0.9041 179.1809 179.2067 -0.7082 178.8408 -0.113 -1.7291 179.317 -178.0685 -0.1038 1.8436 179.8082 -0.2003 -178.4889 178.9114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.1962999999998 AuxInfo=1/0/N:17,23,12,13,15,18,20,24,10,14,16,21,22,11,8,7,9,19,6,5,2,3,4,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.3,20.1/rA:43OOOOO1NCCCC3CCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s7;s2s9;s10;s6s12;s8;s10s11;s14;s6;s14;s1s5s16;s16;s3s18;s4s20s21;s2;s3s4;s7;s8;s9;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.703006 0.000000 6.321110 8.363673 0.000000 6.039050 8.459206 2.409330 0.000000 2.267449 4.751303 6.291692 5.187427 0.000000 4.374000 5.510249 5.835790 6.795323 5.575922 0.000000 2.918702 4.162035 5.840346 6.430939 4.351513 1.481286 0.000000 2.442043 3.781940 4.972726 5.626883 4.075360 2.598237 1.556360 0.000000 1.453375 2.435673 5.950000 6.198524 3.574207 3.889644 2.532365 1.543086 0.000000 3.323151 3.526265 7.253797 7.861164 5.113835 2.318940 1.510842 2.520293 2.857398 0.000000 2.435231 1.422734 7.321880 7.725870 4.700398 4.261016 3.002431 2.548705 1.537766 2.485600 0.000000 4.720575 4.832372 8.080972 8.832242 6.279470 2.392858 2.455871 3.771036 4.339300 1.493871 3.886992 0.000000 5.087967 5.868577 7.263356 8.103260 6.281421 1.478922 2.334806 3.772946 4.773058 2.355092 4.778507 1.524201 0.000000 2.801390 4.835139 3.676778 4.117569 3.607887 3.333173 2.573156 1.509502 2.409485 3.869052 3.810590 5.007465 4.667474 0.000000 3.161693 2.384419 7.846030 8.379711 5.261400 3.547467 2.528401 2.880023 2.545129 1.339517 1.498397 2.511808 3.653342 4.318604 0.000000 2.408243 4.927306 4.103859 3.669395 2.366394 4.287285 3.313800 2.520967 2.745922 4.525602 4.250276 5.721877 5.440357 1.414228 4.878387 0.000000 4.977321 6.620493 5.112090 6.028160 5.637069 1.459260 2.469512 3.308816 4.711954 3.647402 5.416213 3.679453 2.399693 3.397084 4.875857 4.208397 0.000000 4.188256 6.059694 2.440259 3.574863 4.789427 3.783370 3.522670 2.536252 3.632638 4.868559 4.937738 5.822420 5.244266 1.401942 5.406421 2.435417 3.522377 0.000000 1.361132 4.038960 5.584226 4.921501 1.223467 4.654863 3.377764 2.885330 2.441540 4.216652 3.722272 5.486759 5.509690 2.505932 4.358818 1.481885 4.853851 3.789700 0.000000 3.665414 6.211034 3.574593 2.440002 2.835817 5.348987 4.578127 3.819096 4.089926 5.875640 5.613126 6.992226 6.537937 2.450553 6.278115 1.400317 4.946505 2.832524 2.485199 0.000000 4.969789 7.100424 1.361155 2.272924 4.992506 4.923647 4.691909 3.783425 4.684538 6.106404 6.108285 7.042862 6.347618 2.384774 6.657770 2.751553 4.351709 1.380007 4.233055 2.408092 0.000000 4.765224 7.164621 2.273114 1.361259 4.205698 5.582060 5.113669 4.274512 4.864907 6.521257 6.385916 7.540091 6.903459 2.765467 7.019056 2.375406 4.976109 2.408351 3.734065 1.379543 1.375374 0.000000 3.012414 1.420444 8.285843 8.226711 4.783827 6.446543 5.060638 4.293811 2.782139 4.721472 2.349540 6.116811 7.019606 5.037043 3.665467 4.966952 7.423162 6.178473 4.136951 6.080174 7.062023 7.022361 0.000000 6.849025 9.101724 1.441973 1.442045 6.349839 6.889874 6.772976 5.936773 6.734821 8.224685 8.203559 9.099040 8.266188 4.493225 8.801454 4.482356 6.056194 3.521026 5.888224 3.520786 2.163849 2.164067 8.912996 0.000000 2.669608 4.394970 5.993780 6.197619 3.617828 2.111334 1.100037 2.197309 2.860256 2.114390 3.499928 2.914946 2.673616 2.747947 3.078554 3.024337 2.616067 3.835397 2.861472 4.203734 4.779383 4.925388 5.262752 6.729196 0.000000 3.383332 4.143262 5.009481 6.075234 5.122363 2.783015 2.193268 1.098920 2.161209 2.861263 2.778359 3.960350 3.995863 2.147566 3.101419 3.394783 3.608199 2.647735 3.911177 4.570774 4.007455 4.775207 4.611764 6.151974 3.099420 0.000000 2.064364 2.801659 5.730796 5.955208 3.864881 4.744777 3.496371 2.184918 1.099000 3.895651 2.166694 5.366284 5.758541 2.604549 3.458564 2.866231 5.454703 3.614712 2.770726 4.013865 4.532112 4.694292 2.586713 6.467310 3.842117 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2.454423 6.264211 7.180181 5.365260 3.742497 5.262881 7.595762 6.575295 4.349150 6.415763 7.477061 7.412318 0.000000 7.105160 9.478174 1.493222 1.484570 6.548094 6.889384 6.952919 6.121650 6.981562 8.398573 8.463223 9.186010 8.319670 4.661420 9.002310 4.650472 6.044603 3.679372 6.058424 3.673570 2.310816 2.310030 9.508232 0.000000 2.555827 4.227074 6.205372 6.401672 3.649923 2.156705 1.121259 2.188397 2.756648 2.171542 3.396844 3.048646 2.807612 2.830045 3.044399 3.076350 2.677261 3.956285 2.845860 4.302357 4.916667 5.056351 5.223586 6.993604 0.000000 3.439990 4.248193 5.138843 6.190805 5.185654 2.787011 2.160719 1.106360 2.181868 2.730971 2.813925 3.801919 3.941595 2.166688 3.005617 3.416760 3.703788 2.692487 3.945140 4.633634 4.066714 4.850085 4.908138 6.362099 3.081392 0.000000 2.100768 2.980151 5.861588 6.078286 3.872116 4.749870 3.486995 2.180660 1.109071 3.911221 2.189861 5.395124 5.794119 2.626847 3.466517 2.878115 5.456143 3.683901 2.777576 4.064432 4.607468 4.765840 2.940013 6.712952 3.756967 2.545724 0.000000 3.364234 2.099113 7.562367 8.185200 5.612710 4.867888 3.698561 2.998597 2.136782 3.174607 1.120891 4.497087 5.447545 4.242293 2.141907 4.865045 6.058078 5.179197 4.570695 6.199578 6.393761 6.826871 2.672114 8.636956 4.287997 2.823827 2.314428 0.000000 5.627460 5.305845 8.384770 9.486721 7.452918 2.956910 3.197838 4.208840 4.871523 2.167584 4.295111 1.105157 2.200210 5.526275 2.916717 6.498531 4.338767 6.096045 6.485831 7.793039 7.417260 8.157613 6.646336 9.602938 3.972931 3.951006 5.770453 4.569603 0.000000 5.320792 5.077218 9.052464 9.756874 6.914911 3.332166 3.279028 4.628525 5.027239 2.202159 4.435458 1.104581 2.211484 5.885158 2.976703 6.521627 4.508091 6.726806 6.180316 7.813583 7.942402 8.414180 6.520204 10.094241 3.559161 4.785197 6.082131 5.068542 1.782736 0.000000 6.217780 6.880785 7.574481 8.682894 7.455606 2.143864 3.334423 4.606412 5.748772 3.336640 5.779895 2.228425 1.104086 5.407810 4.606999 6.324994 2.821580 5.692733 6.599466 7.349728 6.777259 7.515401 8.154853 8.671350 3.852495 4.565222 6.667293 6.233341 2.429226 2.820448 0.000000 5.273675 6.202051 7.687764 8.298613 6.238459 2.164240 2.805703 4.338196 5.227965 2.953974 5.348675 2.194370 1.119013 5.073111 4.243285 5.621758 2.623356 5.706891 5.591955 6.650525 6.683973 7.095805 7.484587 8.578225 2.787506 4.716006 6.261692 6.088287 3.066143 2.390401 1.797209 0.000000 4.232683 2.661533 8.977628 9.621599 6.399949 4.458559 3.537899 3.951470 3.548556 2.139072 2.214041 2.867515 4.278691 5.445949 1.096712 6.057372 5.849360 6.466053 5.528726 7.485223 7.769151 8.205963 4.033549 10.072059 4.025143 3.936748 4.349857 2.570414 2.969986 2.989700 5.040993 4.782954 0.000000 4.800808 6.716970 5.671382 6.049022 5.069440 2.167801 2.807151 3.801353 4.944974 3.995788 5.751666 4.037685 2.769092 3.735455 5.218014 4.078483 1.119401 4.131127 4.486796 4.725844 4.732774 4.994892 7.677343 6.346815 2.504987 4.404062 5.758713 6.478406 4.838657 4.586448 3.297437 2.467396 6.110296 0.000000 4.789669 6.762973 4.053250 4.927144 5.237618 2.134780 2.826497 3.122730 4.545398 4.223640 5.570418 4.534723 3.417777 2.690111 5.311986 3.449977 1.099702 2.567442 4.390937 3.998261 3.219171 3.866450 7.538281 4.961478 3.018299 3.471998 5.101263 6.045353 5.062409 5.387820 3.783882 3.677331 6.293458 1.797082 0.000000 5.996119 7.597612 5.530537 6.560100 6.591656 2.114033 3.446223 4.298513 5.721386 4.441677 6.408137 4.127313 2.668628 4.317068 5.734567 5.107552 1.104724 4.218119 5.812805 5.721764 4.911843 5.604739 8.602217 6.447688 3.701954 4.471224 6.449126 6.900711 4.568201 4.868929 2.587586 2.864002 6.536213 1.799947 1.782850 0.000000 4.961276 6.544845 2.829569 4.501344 5.846727 3.579119 3.712087 2.813162 4.108616 4.845534 5.198955 5.566040 5.028622 2.195594 5.438807 3.465736 3.555857 1.093031 4.731848 3.984612 2.177780 3.456854 6.967395 4.222117 4.357291 2.508712 4.111951 5.189410 5.718775 6.613503 5.350595 5.706184 6.398815 4.407631 2.716847 4.059254 0.000000 4.070347 6.757260 4.508605 2.865353 2.580466 6.107149 5.392323 4.711460 4.784365 6.700948 6.279396 7.828515 7.329600 3.474895 7.028494 2.189658 5.599081 3.983844 2.692283 1.092434 3.457554 2.187407 6.666352 4.243626 4.874124 5.573509 4.672489 6.850245 8.585472 8.429151 8.144784 7.263904 8.087842 5.345040 4.882932 6.531653 5.076851 0.000000 3.971301 2.056797 9.818928 9.611186 5.487438 7.527761 6.070974 5.570856 4.053831 5.596615 3.356455 6.934258 7.935557 6.394926 4.443166 6.189338 8.494555 7.640559 5.130181 7.297900 8.512583 8.367281 1.101127 10.505011 6.008810 5.959587 4.024749 3.602482 7.333133 7.041196 8.927449 8.161140 4.539201 8.496423 8.499645 9.502073 8.053905 7.439006 0.000000 3.828983 2.140350 8.725851 8.837046 5.649882 6.938024 5.568287 4.719288 3.296644 5.199222 2.687558 6.606779 7.554829 5.538721 4.045838 5.623602 7.947743 6.591395 4.957228 6.749710 7.522540 7.594994 1.112635 9.546886 5.791911 4.848613 2.944152 2.420988 6.826685 6.974157 8.453164 8.000970 4.278172 8.172325 7.816890 8.912147 6.868680 7.101642 1.806568 0.000000 2.605626 2.133608 8.151151 7.832750 4.011351 6.580731 5.109734 4.341405 2.802719 5.080534 2.827986 6.566681 7.274977 4.869471 4.194783 4.528939 7.348993 6.101709 3.561406 5.557357 6.846514 6.619410 1.106767 8.758949 4.997396 4.867641 2.568476 3.192524 7.060507 6.883442 8.284297 7.506676 4.709836 7.361243 7.182906 8.404929 6.643442 5.708841 1.799143 1.815941 0.000000 7.819483 10.095250 2.122162 2.119296 7.279561 7.824842 7.834446 6.869200 7.631678 9.234927 9.102042 10.078515 9.280227 5.428446 9.747032 5.416891 7.062120 4.414479 6.800217 4.411831 3.094891 3.097546 9.999309 1.101099 7.924226 7.028040 7.225903 9.179146 10.441810 11.013269 9.623054 9.592878 10.801565 7.410815 5.968090 7.457982 4.874585 4.901602 10.993224 9.950480 9.236232 0.000000 7.706023 10.157117 2.122993 2.123549 7.041298 7.052476 7.297155 6.670211 7.651101 8.781002 9.117004 9.424718 8.406820 5.244040 9.516088 5.239361 6.021814 4.258902 6.619074 4.260644 2.971662 2.973702 10.296104 1.104931 7.287668 6.938213 7.507417 9.359220 9.867065 10.306338 8.674831 8.588632 10.587402 6.261503 4.990278 6.281498 4.730870 4.765501 11.286363 10.396816 9.556822 1.841972 0.000000 0.3670558 0.1742659 0.1366472 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= 269 269 270 270 270 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 85639 LenC2= 14567 LenP2D= 46310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.49D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 270 270 270 270 270 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1126.30691576293 -1126.29056595875 0.016349804178 -1126.51776569221 -0.227199733466 -1126.48257386001 0.035191832203 -1126.64459915562 -0.162025295608 -1126.65842964625 -0.013830490630 -1126.65965448946 -0.001224843215 -1126.66010013177 -0.000445642303 -1126.66011313339 -0.000013001624 -1126.66006317674 0.000049956656 -1126.66006164827 0.000001528464 -1126.66006408036 -0.000002432093 -1126.66006410985 -0.000000029482 -1126.66006421990 -0.000000110052 -1126.66006422788 -0.000000007981 -1126.66006422817 -0.000000000287 -1126.66006422819 -0.000000000023 -1126.66006422822 -0.000000000035 -1126.66006423 18 1.123294698270e+03 -6.979772782465e+03 2.555613225833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.26227851e-01 1.27532909e+00 -1.62762069e+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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030421596 -0.012092178 0.010088275 -0.024515066 -0.003567778 0.011375258 0.010390956 0.009526612 -0.010846281 0.019751491 -0.004134489 0.005395261 -0.003165156 -0.023458995 0.037034246 0.002716241 0.002984648 -0.003729688 -0.007578262 -0.003745823 -0.010424569 0.005947310 -0.005357851 0.005916664 -0.004222893 0.020204682 -0.012845846 -0.002936114 -0.005258534 -0.007576978 0.001910207 0.009455176 0.008930044 -0.002416070 0.004833751 0.002505679 -0.007037270 0.010383074 -0.003426668 0.000615187 0.003562820 -0.006350316 0.003425588 -0.004474295 0.001429658 -0.009939976 0.003440858 -0.004674894 0.008799244 0.007213574 -0.009654481 -0.006437804 0.006330329 -0.004804153 0.024204890 0.020291148 -0.019402668 0.006905095 -0.005604890 0.005765903 -0.041507129 0.009253877 -0.012687888 -0.034024279 -0.023779389 0.025596389 -0.004374943 -0.024432419 -0.001544845 0.074984829 0.012814459 -0.009897941 0.007465224 -0.007118527 0.011368902 -0.003044807 0.005300183 -0.001753574 0.004337462 -0.000663530 -0.004700383 0.006315495 -0.001163518 -0.014445456 -0.005334801 0.000843649 -0.002459543 -0.006965190 0.001074240 0.003159446 0.003287654 0.006337858 -0.001040127 0.003517304 0.000641883 0.012017387 -0.006544094 -0.003918154 -0.001598571 0.002016626 -0.004131873 0.013390048 0.006229959 -0.004836784 -0.002986067 -0.002660277 0.005758618 0.000244640 -0.001535673 0.004003905 -0.004174022 -0.002015195 -0.003895603 0.004934755 -0.005134970 -0.003585128 0.000992352 0.004820160 0.000361042 -0.011185708 0.009594671 -0.000658697 0.003079336 0.002641914 -0.004158553 -0.004788881 0.001934057 0.005420621 0.003775305 0.074984829 0.012626381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1126.69301946889 -1126.69310278247 -0.000083313575 -1126.69310313603 -0.000000353564 -1126.69305989191 0.000043244123 -1126.69305603011 0.000003861802 -1126.69306093997 -0.000004909857 -1126.69306080059 0.000000139376 -1126.69306100917 -0.000000208579 -1126.69306101260 -0.000000003428 -1126.69306101290 -0.000000000301 -1126.69306101292 -0.000000000024 -1126.69306101292 0.000000000000 -1126.69306101 12 1.121461394571e+03 -6.904318881243e+03 2.519259109835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.832151 -18.827034 -18.798834 -18.759124 -18.752514 -13.997210 -10.033914 -10.026796 -9.993982 -9.988608 -9.973450 -9.962808 -9.943002 -9.940207 -9.937948 -9.933342 -9.932517 -9.932376 -9.928771 -9.923503 -9.915082 -9.910979 -9.904615 -9.898958 -1.048195 -0.998432 -0.964846 -0.935821 -0.923144 -0.857161 -0.814455 -0.766009 -0.736144 -0.718403 -0.705832 -0.680381 -0.665585 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2.168576 1.678825 2.364083 1.430324 1.972799 2.110377 1.666171 1.909712 1.610582 1.483290 2.109084 2.172854 2.265904 2.373664 2.135912 1.350735 1.592062 1.343261 1.605002 1.595322 1.499342 1.491016 1.343551 1.341246 1.491193 1.607170 1.311592 1.423367 1.369095 1.577869 1.342506 1.704503 1.393983 1.839532 1.438965 1.559772 1.422171 1.617688 1.576399 1.631590 1.392228 1.661491 1.978477 1.463651 1.871854 1.358392 1.328841 1.740258 1.548751 1.697081 1.877165 1.748955 1.661552 1.617601 1.568117 1.535520 1.713041 1.745273 1.557922 1.319279 1.697252 1.377152 1.771123 1.732053 1.892373 1.679069 1.682923 2.154310 1.631658 1.993448 1.851755 1.905919 1.817340 1.708548 2.444618 1.875759 2.131059 2.356654 2.184579 2.268002 1.974339 2.281439 1.761715 1.798234 2.273084 2.178294 2.202331 1.853695 2.096385 2.096563 1.813780 1.973093 1.994539 2.025301 1.881932 2.059333 1.990795 2.092157 2.042955 2.453267 2.116254 1.988971 2.361181 2.555251 3.436060 2.364042 2.279975 2.250121 2.233811 2.192010 2.132590 2.429424 2.462276 2.412945 2.398311 2.419518 2.564915 2.569257 2.634210 2.629637 2.537111 2.706041 2.631087 2.692269 2.554606 2.704530 2.787216 2.753738 2.636879 2.836831 2.750619 2.806862 3.007734 2.824607 2.809874 2.888913 2.805478 2.875980 2.875399 2.865605 2.724345 2.698481 2.842948 2.888001 2.627100 2.605286 2.902126 2.824631 2.766838 2.730221 2.795021 2.908243 2.909032 2.755374 2.746415 2.918735 2.998438 2.885909 2.883481 2.980176 2.839559 3.142238 2.938372 2.966552 2.992420 3.495086 2.991957 3.265928 4.022105 5.099153 5.343043 5.476018 5.115359 5.365042 57.407091 57.407271 57.392655 57.406350 57.394107 57.400812 57.398343 57.400753 57.413299 57.401872 57.400585 57.390674 57.394441 57.405575 57.397068 57.396027 57.394938 57.389543 80.070881 105.845404 105.842574 105.842601 105.844735 105.838476 1.121461394571D+03 PT9474.100S 2017-04-14T02:39:55.000+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 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.197616 -0.210252 -0.209279 -0.207917 -0.217405 -0.093120 -0.177949 -0.423838 -0.160991 0.426041 -0.072711 -0.587748 -0.417939 0.533568 -0.447449 0.068285 -0.690696 -0.633193 0.116654 -0.521414 0.173407 0.169854 -0.551656 -0.263025 0.246420 0.276239 0.275208 0.195397 0.244299 0.235118 0.238287 0.195397 0.243979 0.201637 0.263361 0.231361 0.291326 0.299929 0.240201 0.191466 0.243165 0.241787 0.241812 0.00000 -13.99721 -10.03391 -10.02680 -9.99398 -9.98861 -9.97345 -9.96281 -9.94300 -9.94021 -9.93795 -9.93334 -9.93252 -9.93238 -9.92877 -9.92350 -9.91508 -9.91098 -9.90461 -9.89896 -1.04820 -0.99843 -0.96485 -0.93582 -0.92314 -0.85716 -0.81445 -0.76601 -0.73614 -0.71840 -0.70583 -0.68038 -0.66558 -0.64649 -0.62221 -0.60674 -0.59204 -0.58672 -0.56503 -0.54823 -0.52972 -0.52337 -0.49968 -0.49135 -0.47926 -0.46971 -0.45693 -0.44353 -0.43616 -0.42889 -0.42331 -0.42188 -0.41543 -0.41292 -0.40178 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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 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0.16784 0.43020 0.39824 1.13242 0.85924 0.95459 0.91016 1.00404 1.17952 1.22194 0.24040 0.35805 0.39481 1.13253 0.85914 0.97652 0.86480 1.27523 1.05485 1.04232 0.44058 0.32950 0.25146 1.15946 0.83076 0.83351 0.78550 0.90370 0.90296 1.18395 0.06123 0.09261 0.37106 1.17436 0.81387 0.72692 0.64159 0.87442 0.80546 0.91426 0.04235 -0.00380 0.16326 1.17427 0.81388 0.71649 0.69487 0.86354 0.86642 0.91370 0.05776 0.04888 0.25454 1.17447 0.81388 0.73774 0.63965 0.92702 0.88796 0.71947 0.10680 0.11920 0.01979 1.17446 0.81389 0.75838 0.38196 0.87511 0.90449 0.77993 -0.13777 -0.08156 0.12812 1.17442 0.81395 0.73893 0.59174 0.84031 0.80556 0.91288 0.03124 0.01373 0.13199 1.17424 0.81419 0.72296 0.66557 0.90174 0.86020 0.92420 0.15419 0.13103 0.22003 1.17436 0.81417 0.73228 0.62974 0.79773 0.91088 0.91165 0.05831 0.18749 0.17956 1.17437 0.81378 0.74938 0.41834 0.90941 0.83732 0.83714 -0.13396 -0.04312 -0.08819 1.17434 0.81402 0.74148 0.58346 0.92599 0.88647 0.80836 0.15432 0.11008 0.23502 1.17428 0.81386 0.74277 0.49295 0.89909 0.85870 0.86838 -0.04064 0.05536 0.06600 1.17427 0.81429 0.73279 0.71164 0.85281 0.93714 0.89465 0.13964 0.20710 0.19581 1.17428 0.81403 0.74285 0.57174 0.89299 0.87445 0.88221 0.14924 0.24748 0.24506 1.17457 0.81382 0.79703 0.25289 0.81737 0.80104 0.84013 0.17784 0.15278 0.07256 1.17431 0.81400 0.74535 0.59839 0.90152 0.86295 0.87071 0.13512 0.20745 0.18525 1.17440 0.81387 0.77388 0.32220 0.86566 0.84378 0.84823 -0.04960 0.10793 0.09929 1.17437 0.81390 0.76962 0.33835 0.76431 0.90127 0.90247 -0.03458 0.11123 0.07806 1.17435 0.81432 0.74800 0.67172 0.94861 0.75648 0.92949 0.20695 0.09221 0.17804 1.17463 0.81397 0.77818 0.62339 0.82430 0.83893 0.82769 0.06295 0.12910 0.13183 0.50832 0.25087 0.51006 0.22760 0.51703 0.22964 0.51192 0.31007 0.51095 0.25045 0.50999 0.25832 0.51698 0.25036 0.51227 0.29780 0.51280 0.24769 0.50780 0.29647 0.51621 0.22837 0.51343 0.26099 0.50972 0.20441 0.50447 0.19677 0.51365 0.25098 0.51242 0.29906 0.51249 0.24816 0.51387 0.23995 0.51371 0.24577 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 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.219918 -0.242002 -0.258044 -0.255173 -0.226932 -0.124738 -0.152685 -0.404352 -0.145973 0.403004 -0.054746 -0.568354 -0.396171 0.525526 -0.433549 0.069228 -0.660148 -0.594307 0.099964 -0.495045 0.200367 0.181000 -0.520184 -0.204960 0.240816 0.262337 0.253322 0.178010 0.238601 0.231692 0.232665 0.189939 0.239502 0.195737 0.255425 0.225578 0.285867 0.298761 0.235371 0.188518 0.239353 0.246182 0.240517 0.00000 8.97088908e-01 1.39092092e+00 -1.61363263e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2802 3.5354 -4.1014 5.8754 -125.5948 -137.5215 -145.8390 -1.2892 2.3209 16.0917 10.7236 -1.2031 -9.5206 -1.2892 2.3209 16.0917 141.3941 -18.1475 -9.7236 -19.9646 49.7848 -22.7337 -8.0358 8.8626 -13.7472 -8.9541 -5813.5848 -2821.0970 -924.9007 -38.2982 -139.7664 -39.6365 71.6800 2.3297 21.0811 -1535.4570 -1260.5070 -694.5049 51.7172 34.5953 -42.7875 0 -1126.693061 5.411E-9 9.833E-6 7.9727509,-0.8944493,-7.0783016,-0.9585137,1.725568,11.9637502 C01 [X(C18H19N1O5)] 0.8970889 1.3909209 -1.6136326 @ 0.000027167 -0.000000432 0.000014198 0.000023744 0.000003435 0.000007860 -0.000021300 -0.000003956 -0.000015258 -0.000009256 -0.000013057 0.000000686 0.000007413 -0.000004089 0.000019030 0.000000351 0.000004406 -0.000013179 0.000002169 -0.000023415 -0.000006329 0.000005581 0.000004703 0.000007970 0.000014301 -0.000000615 0.000001901 0.000000138 0.000001169 0.000002918 -0.000027204 -0.000007884 -0.000008682 0.000011002 0.000000544 -0.000004682 -0.000013522 0.000001263 0.000002986 -0.000007497 -0.000007090 0.000005443 0.000003940 0.000003869 -0.000001689 -0.000016613 0.000008914 -0.000001657 0.000001246 0.000001649 0.000004603 0.000015166 0.000009341 -0.000008547 -0.000027845 0.000006745 -0.000032100 0.000035589 0.000002917 0.000004030 -0.000002915 -0.000007517 0.000015041 -0.000014462 0.000013865 -0.000003232 -0.000006094 -0.000005671 0.000000951 0.000030030 0.000021951 0.000011320 -0.000003536 0.000003629 0.000000199 -0.000002582 -0.000003074 -0.000000777 0.000000722 -0.000001769 0.000002231 0.000003176 -0.000006701 0.000005523 -0.000007580 -0.000002857 -0.000000791 -0.000001121 -0.000004658 -0.000001642 -0.000003883 -0.000001864 -0.000005026 -0.000003816 0.000000928 -0.000004234 0.000001855 -0.000005302 -0.000004431 -0.000004403 0.000003095 -0.000003403 -0.000005351 -0.000000028 -0.000001742 -0.000004998 -0.000000017 -0.000004283 -0.000001602 -0.000000554 0.000001529 -0.000007657 0.000004013 0.000003426 0.000003714 -0.000004078 -0.000001865 0.000007216 -0.000003362 0.000003303 0.000003145 0.000000491 0.000003818 -0.000001922 0.000006432 0.000005066 -0.000002507 0.000004631 -0.000000482 310.1962999999998 AuxInfo=1/0/N:17,23,12,13,15,18,20,24,10,14,16,21,22,11,8,7,9,19,6,5,2,3,4,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.3,20.1/rA:43OOOOO1NCCCC3CCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s7;s2s9;s10;s6s12;s8;s10s11;s14;s6;s14;s1s5s16;s16;s3s18;s4s20s21;s2;s3s4;s7;s8;s9;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000005635 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H19NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1962999999998 0 1 AuxInfo=1/0/N:17,23,12,13,15,18,20,24,10,14,16,21,22,11,8,7,9,19,6,5,2,3,4,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.3,20.1/rA:43OOOOO1NCCCC3CCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s7;s2s9;s10;s6s12;s8;s10s11;s14;s6;s14;s1s5s16;s16;s3s18;s4s20s21;s2;s3s4;s7;s8;s9;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23971.inp" -scrdir="/scratch/" chk=000005635-Freq.chk nprocshared=8 mem=21GB #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 000005635 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000338 0.000063 0.084374 0.026295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.077106e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2136.9053005591 278 652 278 87 87 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 43 43 43 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 0 310.1962999999998 AuxInfo=1/0/N:17,23,12,13,15,18,20,24,10,14,16,21,22,11,8,7,9,19,6,5,2,3,4,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.3,20.1/rA:43OOOOO1NCCCC3CCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s7;s2s9;s10;s6s12;s8;s10s11;s14;s6;s14;s1s5s16;s16;s3s18;s4s20s21;s2;s3s4;s7;s8;s9;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776537 0.000000 6.484791 8.631262 0.000000 6.206231 8.731774 2.400556 0.000000 2.289617 4.843206 6.412441 5.320400 0.000000 4.369415 5.564843 5.818818 6.753308 5.569475 0.000000 2.937500 4.152471 5.960770 6.556224 4.437143 1.492853 0.000000 2.482427 3.876133 5.079327 5.723528 4.123145 2.600147 1.563038 0.000000 1.497028 2.543737 6.095077 6.345144 3.620763 3.897651 2.517808 1.549414 0.000000 3.469525 3.545762 7.332933 8.012382 5.354167 2.364115 1.526680 2.519492 2.885771 0.000000 2.479834 1.466386 7.482569 7.886679 4.768099 4.354883 3.015405 2.594489 1.552761 2.517973 0.000000 4.895323 4.891227 8.078502 8.937855 6.570954 2.411793 2.482195 3.763096 4.387947 1.523747 3.965205 0.000000 5.175951 5.907181 7.276961 8.161703 6.441309 1.497075 2.375862 3.795007 4.815295 2.407217 4.869335 1.546045 0.000000 2.888880 4.986892 3.755597 4.203380 3.685908 3.271674 2.612306 1.520157 2.460527 3.914694 3.880753 5.023787 4.679422 0.000000 3.290805 2.398923 7.941649 8.531982 5.461547 3.626950 2.534281 2.884091 2.562483 1.352088 1.510042 2.581434 3.734042 4.364303 0.000000 2.480138 5.076449 4.175626 3.762584 2.429837 4.205422 3.349533 2.522003 2.790213 4.634690 4.315864 5.824997 5.481687 1.425353 4.974506 0.000000 4.906695 6.641708 5.148439 5.953884 5.515241 1.477350 2.513233 3.344757 4.711020 3.716791 5.494018 3.739406 2.453651 3.355522 4.954750 4.074433 0.000000 4.300674 6.247232 2.514636 3.651300 4.887402 3.705769 3.564895 2.572034 3.712671 4.869757 5.029503 5.756596 5.202034 1.420849 5.427085 2.468599 3.512609 0.000000 1.411836 4.169795 5.667086 5.015759 1.250203 4.609045 3.420877 2.900040 2.484150 4.399100 3.794844 5.693321 5.607234 2.539444 4.520765 1.494442 4.714168 3.841466 0.000000 3.751987 6.395954 3.637861 2.521835 2.884955 5.271159 4.643262 3.855652 4.167382 6.009732 5.708101 7.113844 6.588335 2.491278 6.401563 1.427911 4.800399 2.891642 2.498769 0.000000 5.082277 7.306146 1.409659 2.324552 5.080081 4.834531 4.745705 3.822963 4.772037 6.141463 6.208918 7.013086 6.316463 2.405652 6.706397 2.779942 4.292082 1.396423 4.274219 2.451168 0.000000 4.866939 7.371255 2.321574 1.416963 4.266120 5.499110 5.182167 4.321083 4.955302 6.617505 6.492208 7.597543 6.919235 2.802645 7.115806 2.399920 4.862259 2.462110 3.757317 1.389660 1.416001 0.000000 3.159717 1.465935 8.768827 8.681371 4.902057 6.641423 5.193031 4.548248 3.026416 4.843498 2.454423 6.264212 7.180181 5.365260 3.742497 5.262880 7.595763 6.575294 4.349150 6.415763 7.477061 7.412317 0.000000 7.105160 9.478174 1.493222 1.484570 6.548094 6.889384 6.952918 6.121650 6.981562 8.398572 8.463222 9.186009 8.319670 4.661421 9.002311 4.650473 6.044603 3.679372 6.058424 3.673571 2.310815 2.310030 9.508232 0.000000 2.555827 4.227074 6.205371 6.401671 3.649923 2.156705 1.121259 2.188397 2.756648 2.171542 3.396844 3.048647 2.807612 2.830044 3.044399 3.076350 2.677261 3.956285 2.845859 4.302356 4.916667 5.056350 5.223586 6.993603 0.000000 3.439990 4.248193 5.138843 6.190805 5.185654 2.787011 2.160720 1.106360 2.181867 2.730971 2.813925 3.801919 3.941596 2.166687 3.005617 3.416759 3.703789 2.692487 3.945140 4.633634 4.066714 4.850085 4.908137 6.362098 3.081392 0.000000 2.100769 2.980151 5.861588 6.078286 3.872117 4.749870 3.486995 2.180660 1.109071 3.911221 2.189860 5.395124 5.794119 2.626847 3.466517 2.878115 5.456143 3.683901 2.777577 4.064432 4.607469 4.765840 2.940012 6.712952 3.756967 2.545723 0.000000 3.364234 2.099113 7.562368 8.185200 5.612711 4.867888 3.698562 2.998597 2.136782 3.174607 1.120891 4.497088 5.447545 4.242293 2.141908 4.865045 6.058079 5.179198 4.570695 6.199578 6.393762 6.826871 2.672114 8.636957 4.287998 2.823828 2.314428 0.000000 5.627460 5.305844 8.384770 9.486721 7.452918 2.956910 3.197838 4.208839 4.871522 2.167583 4.295110 1.105157 2.200210 5.526275 2.916716 6.498530 4.338767 6.096044 6.485831 7.793039 7.417260 8.157613 6.646336 9.602938 3.972931 3.951007 5.770452 4.569603 0.000000 5.320791 5.077217 9.052464 9.756874 6.914911 3.332165 3.279028 4.628525 5.027239 2.202159 4.435458 1.104581 2.211484 5.885157 2.976703 6.521627 4.508091 6.726806 6.180315 7.813582 7.942401 8.414180 6.520204 10.094240 3.559161 4.785198 6.082131 5.068542 1.782736 0.000000 6.217780 6.880784 7.574481 8.682894 7.455605 2.143863 3.334422 4.606411 5.748771 3.336639 5.779894 2.228424 1.104086 5.407809 4.606998 6.324993 2.821580 5.692732 6.599466 7.349728 6.777259 7.515401 8.154853 8.671349 3.852495 4.565222 6.667292 6.233341 2.429226 2.820448 0.000000 5.273675 6.202051 7.687764 8.298613 6.238459 2.164240 2.805703 4.338196 5.227965 2.953975 5.348675 2.194371 1.119013 5.073111 4.243285 5.621758 2.623356 5.706891 5.591955 6.650524 6.683973 7.095804 7.484588 8.578225 2.787506 4.716006 6.261693 6.088288 3.066143 2.390401 1.797209 0.000000 4.232684 2.661532 8.977628 9.621599 6.399950 4.458559 3.537900 3.951470 3.548556 2.139072 2.214042 2.867516 4.278691 5.445949 1.096712 6.057372 5.849361 6.466053 5.528726 7.485223 7.769151 8.205963 4.033549 10.072059 4.025143 3.936749 4.349857 2.570415 2.969986 2.989700 5.040993 4.782955 0.000000 4.800807 6.716969 5.671382 6.049021 5.069440 2.167801 2.807150 3.801353 4.944974 3.995788 5.751666 4.037685 2.769092 3.735455 5.218014 4.078483 1.119401 4.131127 4.486795 4.725843 4.732774 4.994891 7.677343 6.346815 2.504986 4.404062 5.758713 6.478406 4.838656 4.586448 3.297436 2.467395 6.110295 0.000000 4.789669 6.762973 4.053250 4.927144 5.237618 2.134780 2.826497 3.122730 4.545397 4.223639 5.570417 4.534722 3.417778 2.690111 5.311986 3.449977 1.099702 2.567441 4.390937 3.998261 3.219171 3.866449 7.538281 4.961478 3.018299 3.471998 5.101263 6.045353 5.062409 5.387820 3.783882 3.677330 6.293458 1.797083 0.000000 5.996120 7.597613 5.530538 6.560100 6.591656 2.114034 3.446224 4.298514 5.721386 4.441677 6.408137 4.127313 2.668628 4.317068 5.734567 5.107552 1.104724 4.218119 5.812805 5.721764 4.911843 5.604739 8.602218 6.447687 3.701955 4.471225 6.449127 6.900713 4.568202 4.868930 2.587587 2.864001 6.536214 1.799947 1.782851 0.000000 4.961276 6.544845 2.829569 4.501344 5.846726 3.579119 3.712087 2.813162 4.108616 4.845533 5.198954 5.566040 5.028623 2.195594 5.438807 3.465736 3.555858 1.093032 4.731849 3.984612 2.177781 3.456854 6.967394 4.222117 4.357291 2.508712 4.111951 5.189411 5.718775 6.613503 5.350595 5.706184 6.398815 4.407631 2.716847 4.059255 0.000000 4.070347 6.757261 4.508605 2.865352 2.580465 6.107148 5.392323 4.711461 4.784365 6.700948 6.279395 7.828515 7.329600 3.474895 7.028494 2.189658 5.599081 3.983844 2.692283 1.092434 3.457554 2.187406 6.666352 4.243625 4.874123 5.573509 4.672489 6.850245 8.585472 8.429151 8.144784 7.263903 8.087842 5.345040 4.882932 6.531653 5.076851 0.000000 3.971301 2.056797 9.818928 9.611186 5.487438 7.527761 6.070974 5.570855 4.053831 5.596616 3.356455 6.934258 7.935557 6.394925 4.443166 6.189337 8.494556 7.640558 5.130180 7.297899 8.512583 8.367281 1.101127 10.505010 6.008809 5.959587 4.024749 3.602482 7.333133 7.041196 8.927449 8.161140 4.539201 8.496422 8.499645 9.502073 8.053904 7.439006 0.000000 3.828983 2.140351 8.725850 8.837046 5.649882 6.938023 5.568287 4.719288 3.296644 5.199222 2.687559 6.606779 7.554829 5.538721 4.045838 5.623601 7.947743 6.591395 4.957228 6.749709 7.522540 7.594994 1.112635 9.546886 5.791911 4.848613 2.944151 2.420987 6.826684 6.974156 8.453164 8.000970 4.278172 8.172324 7.816890 8.912147 6.868679 7.101642 1.806569 0.000000 2.605626 2.133609 8.151151 7.832750 4.011351 6.580731 5.109734 4.341405 2.802720 5.080534 2.827987 6.566681 7.274977 4.869471 4.194783 4.528938 7.348994 6.101709 3.561406 5.557357 6.846514 6.619410 1.106767 8.758949 4.997396 4.867641 2.568476 3.192524 7.060507 6.883442 8.284297 7.506676 4.709836 7.361243 7.182906 8.404930 6.643442 5.708841 1.799143 1.815942 0.000000 7.819484 10.095251 2.122162 2.119296 7.279560 7.824842 7.834446 6.869201 7.631678 9.234927 9.102042 10.078515 9.280227 5.428446 9.747033 5.416892 7.062120 4.414479 6.800217 4.411832 3.094891 3.097546 9.999309 1.101100 7.924226 7.028040 7.225903 9.179147 10.441811 11.013269 9.623054 9.592878 10.801566 7.410815 5.968090 7.457982 4.874586 4.901602 10.993224 9.950480 9.236232 0.000000 7.706024 10.157117 2.122993 2.123549 7.041298 7.052477 7.297155 6.670211 7.651101 8.781002 9.117003 9.424717 8.406821 5.244040 9.516089 5.239362 6.021814 4.258902 6.619074 4.260645 2.971662 2.973702 10.296104 1.104931 7.287667 6.938213 7.507418 9.359221 9.867065 10.306338 8.674831 8.588632 10.587403 6.261503 4.990278 6.281498 4.730870 4.765501 11.286363 10.396816 9.556822 1.841972 0.000000 C18H19NO5 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 0 310.1962999999998 AuxInfo=1/0/N:17,23,12,13,15,18,20,24,10,14,16,21,22,11,8,7,9,19,6,5,2,3,4,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,18.3,20.1/rA:43OOOOO1NCCCC3CCCC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s1s8;s7;s2s9;s10;s6s12;s8;s10s11;s14;s6;s14;s1s5s16;s16;s3s18;s4s20s21;s2;s3s4;s7;s8;s9;s11;s12;s12;s13;s13;s15;s17;s17;s17;s18;s20;s23;s23;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3670558 0.1742659 0.1366472 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= 85639 LenC2= 14567 LenP2D= 46310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.49D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 270 270 270 270 270 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1126.35835830787 -1126.29309359111 0.065264716764 -1126.53338776654 -0.240294175433 -1126.51423793343 0.019149833114 -1126.66710598657 -0.152868053145 -1126.69125612959 -0.024150143015 -1126.69240257653 -0.001146446949 -1126.69293380918 -0.000531232643 -1126.69296174899 -0.000027939815 -1126.69302239360 -0.000060644611 -1126.69301938107 0.000003012533 -1126.69302331031 -0.000003929242 -1126.69302326853 0.000000041781 -1126.69302338133 -0.000000112798 -1126.69302339481 -0.000000013477 -1126.69302339563 -0.000000000828 -1126.69302339572 -0.000000000089 -1126.69302339569 0.000000000032 -1126.69302340 18 1.121461587658e+03 -6.904319105108e+03 2.519259193495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115891. IVT= 254840 IEndB= 254840 NGot= 2818572288 MDV= 2066315078 LenX= 2066315078 LenY= 2066237353 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873779. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 4.72D+02 8.95D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.68D+02 2.45D+00. 129 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 9.23D-01 9.97D-02. 129 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 1.06D-03 3.98D-03. 94 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.52D-07 2.40D-05. 11 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.26D-11 2.83D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 3.85D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 624 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.504 9.673 207.775 1.419 -13.529 161.334 467.933 32.984 362.252 -5.315 -79.701 347.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3912.200S 2017-04-14T02:48:15.000+02:00 -18.83214 -18.82703 -18.79883 -18.75912 -18.75251 -13.99721 -10.03391 -10.02679 -9.99398 -9.98860 -9.97346 -9.96281 -9.94300 -9.94021 -9.93794 -9.93334 -9.93252 -9.93238 -9.92877 -9.92350 -9.91508 -9.91098 -9.90461 -9.89896 -1.04819 -0.99843 -0.96484 -0.93582 -0.92314 -0.85716 -0.81445 -0.76601 -0.73614 -0.71840 -0.70583 -0.68038 -0.66559 -0.64649 -0.62221 -0.60674 -0.59204 -0.58672 -0.56503 -0.54823 -0.52972 -0.52336 -0.49967 -0.49134 -0.47925 -0.46971 -0.45693 -0.44353 -0.43616 -0.42889 -0.42331 -0.42188 -0.41543 -0.41292 -0.40178 -0.39736 -0.38733 -0.37827 -0.37293 -0.37101 -0.36739 -0.36428 -0.35568 -0.35297 -0.34580 -0.33980 -0.33353 -0.32941 -0.32898 -0.32482 -0.31780 -0.30925 -0.29661 -0.29073 -0.28131 -0.25708 -0.25004 -0.23930 -0.22324 -0.21931 -0.20538 -0.19927 -0.17224 -0.08928 -0.05697 -0.02988 -0.00214 0.01063 0.02857 0.03633 0.05906 0.07030 0.07751 0.08257 0.08634 0.08922 0.09133 0.09512 0.10601 0.11051 0.11654 0.12181 0.12770 0.13317 0.13514 0.13995 0.14598 0.15391 0.15680 0.16089 0.16389 0.16474 0.16645 0.16908 0.17409 0.17822 0.17996 0.18684 0.19122 0.20312 0.20596 0.21795 0.21941 0.22173 0.22798 0.23160 0.23315 0.24342 0.24862 0.25342 0.25687 0.26254 0.26711 0.26984 0.27687 0.27952 0.28872 0.29777 0.30097 0.30677 0.31506 0.32131 0.32348 0.32558 0.33599 0.34505 0.34795 0.35437 0.35718 0.35844 0.36749 0.37145 0.37805 0.38730 0.39304 0.39507 0.40171 0.40640 0.41224 0.42141 0.43163 0.43988 0.44970 0.45411 0.46788 0.47215 0.47475 0.47894 0.49672 0.50419 0.51146 0.52395 0.52429 0.53374 0.54450 0.55402 0.55822 0.57701 0.58609 0.59648 0.60581 0.61106 0.62131 0.64087 0.65335 0.68079 0.70195 0.71450 0.73672 0.73974 0.74082 0.76282 0.78077 0.79074 0.79724 0.80538 0.81452 0.82427 0.84985 0.86232 0.86837 0.87457 0.89349 0.90037 0.91386 0.91604 0.93132 0.93929 0.94223 0.95032 0.96293 0.97612 0.98419 0.99834 1.00536 1.01860 1.02486 1.03245 1.05057 1.05319 1.06527 1.07736 1.09019 1.10439 1.11325 1.12277 1.14263 1.15466 1.15811 1.17551 1.17899 1.18521 1.20546 1.21660 1.25258 1.29451 1.29693 1.31538 1.35047 1.37055 1.39826 1.43390 1.46427 1.50942 1.63469 1.68831 1.73039 1.75586 1.77318 1.82461 22.28236 22.42597 22.44746 22.48839 22.52770 22.54388 22.54849 22.55576 22.57316 22.59448 22.62287 22.66027 22.68542 22.68973 22.69843 22.71812 22.75881 22.77637 31.56704 41.51014 41.52373 41.54246 41.54932 41.58325 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 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.219908 -0.241996 -0.258117 -0.255295 -0.226935 -0.124717 -0.152800 -0.404123 -0.146319 0.403098 -0.054680 -0.568340 -0.396156 0.525410 -0.433641 0.069310 -0.660136 -0.594182 0.099982 -0.494988 0.200254 0.181093 -0.520250 -0.204732 0.240817 0.262300 0.253391 0.178023 0.238598 0.231682 0.232662 0.189937 0.239533 0.195720 0.255408 0.225576 0.285849 0.298774 0.235378 0.188533 0.239375 0.246133 0.240480 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 O O O O O N C C C C C C C C C C C C C C C C C C -0.219908 -0.241996 -0.258117 -0.255295 -0.226935 -0.124717 0.088016 -0.141823 0.107071 0.403098 0.123343 -0.098060 0.026444 0.525410 -0.194108 0.069310 0.016568 -0.308333 0.099982 -0.196214 0.200254 0.181093 0.143036 0.281880 0.00000 9.94623702e-01 1.28187514e+00 -1.64639282e+00 2.80504061e+02 9.67311593e+00 2.07774935e+02 1.41909987e+00 -1.35292250e+01 1.61334061e+02 -5.9003 -5.0219 -0.0004 0.0005 0.0006 4.6413 25.5989 46.2349 57.0488 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4366 46.2165 57.0312 69.8870 85.1433 105.9267 112.8955 132.4872 134.9185 166.0627 185.0648 190.0775 214.2643 233.3697 234.4931 244.3046 260.9137 269.8067 301.6493 335.0863 344.0822 366.3660 399.6961 411.9884 424.9177 443.1585 486.7275 500.2556 539.4867 551.3660 576.2635 594.3652 626.9150 635.3569 666.9975 682.4301 700.8962 707.4186 753.8234 764.5009 771.7226 795.1268 806.2676 835.8999 854.8704 866.6950 881.3696 895.6838 910.3410 911.0226 923.9372 946.3049 963.8453 975.1375 989.3417 1020.0635 1035.5208 1043.7609 1052.3161 1053.8702 1067.9462 1082.4806 1110.3367 1111.3187 1122.9514 1126.7480 1136.9444 1156.1635 1158.3473 1162.8915 1174.1879 1180.1446 1183.4233 1212.2634 1228.3292 1236.2122 1251.0247 1260.0166 1271.4152 1277.1404 1300.5407 1316.8466 1323.4898 1335.5993 1342.9496 1352.0949 1361.8742 1366.3442 1415.9590 1429.7674 1430.2962 1434.1554 1451.1145 1454.8787 1466.8374 1469.7652 1479.6733 1482.8557 1487.1198 1491.8833 1605.9253 1615.1707 1640.0128 1719.1089 2836.5874 2847.4760 2862.9414 2872.3707 2928.4383 2986.0063 3004.3243 3014.4808 3027.2979 3027.9668 3037.1621 3041.8756 3062.2112 3106.4003 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