Gaussian 09 GINC-KIMIK2064 CBGUSER 000273394 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.16819999999984 0 1 AuxInfo=1/0/N:21,19,15,17,10,18,14,20,13,7,16,9,12,6,11,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,17.1,19.1/rA:37OOO1OO1CCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s6;s7;s3s7;s8;s11s12;s9;s10s14;s4s12;s13;s16;s17s18;s1s5;s20;s6;s7;s8;s9;s10;s10;s14;s15;s2;s17;s18;s19;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24195.inp" -scrdir="/scratch/" chk=000273394.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 000273394 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 16 16 16 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 14 14 15 16 17 17 18 18 19 20 21 21 21 9 20 8 30 11 16 34 20 7 8 9 22 10 11 23 12 24 14 25 15 26 27 13 13 16 17 15 28 29 18 19 31 19 32 33 21 35 36 37 1.4733 1.3768 1.4445 0.984 1.2105 1.3801 0.9886 1.2082 1.5395 1.5416 1.5409 1.1285 1.5375 1.526 1.1262 1.511 1.1185 1.4991 1.1154 1.4977 1.1164 1.1106 1.5051 1.3985 1.4118 1.4036 1.3354 1.0911 1.0921 1.3995 1.3959 1.0936 1.3983 1.086 1.0905 1.4884 1.1032 1.1023 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 16 7 7 7 8 8 9 6 6 6 10 10 11 2 2 2 6 6 12 1 1 1 6 6 14 7 7 7 15 15 26 3 3 7 8 8 13 11 11 12 9 9 15 10 10 14 4 4 12 13 13 19 16 16 19 17 17 18 1 1 5 20 20 20 35 35 36 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 30 34 8 9 22 9 22 22 10 11 23 11 23 23 6 12 24 12 24 24 6 14 25 14 25 25 15 26 27 26 27 27 7 13 13 13 16 16 12 17 17 15 28 28 14 29 29 12 18 18 19 31 31 19 32 32 18 33 33 5 21 21 35 36 37 36 37 37 118.6034 109.7889 112.051 111.8021 112.743 106.9225 111.7842 106.5402 106.5824 111.4309 111.492 107.3938 111.5198 108.726 106.0049 103.1338 109.8876 107.6674 115.1225 111.0839 109.5485 105.0623 107.9541 107.0872 113.375 111.4317 111.4652 114.0491 108.8293 109.6238 109.058 109.0745 105.8855 123.1086 121.3654 115.3705 122.8262 119.7899 117.378 120.4664 118.65 120.8815 123.0459 114.4211 122.5152 123.9418 114.6838 121.3732 115.1983 122.1477 122.6519 120.3569 118.922 120.7209 118.4126 121.0102 120.5772 120.3047 120.0219 119.6732 121.9309 108.5648 129.5001 112.2744 110.4736 110.9977 107.2234 108.3335 107.3346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 9 9 30 30 30 34 34 8 8 8 9 9 9 22 22 22 7 7 7 9 9 9 22 22 22 7 7 7 8 8 8 22 22 22 6 6 6 11 11 11 23 23 23 6 6 10 10 23 23 2 2 6 6 24 24 1 1 6 6 25 25 7 7 26 26 27 27 3 3 7 7 8 8 16 16 8 8 13 13 11 11 12 12 9 9 28 28 4 4 12 12 13 13 31 31 16 16 32 32 1 1 1 5 5 5 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 9 9 9 20 20 8 8 8 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 6 14 25 5 21 6 12 24 12 18 10 11 23 10 11 23 10 11 23 2 12 24 2 12 24 2 12 24 1 14 25 1 14 25 1 14 25 15 26 27 15 26 27 15 26 27 3 13 3 13 3 13 13 16 13 16 13 16 15 28 15 28 15 28 14 29 14 29 14 29 12 17 12 17 11 17 11 17 4 18 4 18 19 31 19 31 10 29 10 29 19 32 19 32 18 33 18 33 17 33 17 33 35 36 37 35 36 37 161.8251 -76.9032 43.2317 -3.8812 176.7949 179.9884 -56.7806 62.472 177.1472 -3.3581 -179.3281 55.357 -60.3565 53.7244 -71.5905 172.696 -63.0835 171.6016 55.8881 82.5378 -37.1466 -162.3772 -149.9977 90.3179 -34.9127 -33.9387 -153.6231 81.1463 76.8036 -40.8471 -167.5688 -50.1534 -167.8041 65.4742 -166.1867 76.1625 -50.5591 -39.4651 -161.4673 83.1534 85.8344 -36.1678 -151.5471 -157.639 80.3587 -35.0206 139.3989 -45.0834 14.1334 -170.3489 -104.0385 71.4792 -107.6009 73.3126 8.2807 -170.8058 134.3045 -44.7819 -101.5886 76.9095 14.3654 -167.1365 141.0694 -40.4325 13.607 -166.7721 135.4833 -44.8957 -109.3112 70.3098 -168.2416 12.2724 16.1553 -163.3307 2.8459 -177.6796 -178.0468 1.4276 -2.5779 177.9303 178.2866 -1.2052 178.6698 -1.4678 -0.814 179.0484 -0.5197 179.8837 -178.8979 1.5055 -179.1244 0.7718 0.3326 -179.7713 -0.1057 -179.9397 -179.9656 0.2004 0.3403 -179.8251 -179.5564 0.2782 7.2235 -112.412 128.6433 -172.0329 68.3316 -50.6131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11549 LenP2D= 37875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.60D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00157 0.00505 0.00532 0.00713 0.01005 0.01068 0.01303 0.01380 0.01414 0.01708 0.01845 0.01900 0.02038 0.02086 0.02099 0.02113 0.02119 0.02183 0.02333 0.02457 0.03164 0.03548 0.03742 0.03981 0.04421 0.04543 0.04670 0.04830 0.05139 0.05731 0.05802 0.06093 0.06933 0.07448 0.07751 0.07955 0.08184 0.09440 0.09614 0.10398 0.13490 0.14977 0.15588 0.15868 0.15962 0.15999 0.16001 0.16007 0.16061 0.16257 0.16600 0.16916 0.18130 0.18371 0.18908 0.20164 0.21866 0.22111 0.23294 0.24074 0.24847 0.24906 0.25023 0.25266 0.25989 0.26157 0.26831 0.28047 0.28260 0.28704 0.29777 0.30738 0.30898 0.31041 0.31491 0.31774 0.31836 0.31895 0.32132 0.32351 0.32540 0.33366 0.33396 0.33714 0.34136 0.34398 0.34570 0.34751 0.35001 0.35330 0.39593 0.40584 0.41152 0.44272 0.45361 0.45808 0.46735 0.47348 0.49062 0.49862 0.51049 0.55928 0.86463 0.98716 RFO step: Lambda=-5.21203132D-08. 1 2 0.00067515 0.00000045 0.00000027 0.00000011 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 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 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 2.87392 2.64245 2.80740 1.87751 2.38833 2.67552 1.86783 2.36759 2.93370 2.91081 2.90730 2.09257 2.91791 2.90379 2.10115 2.87946 2.09755 2.85231 2.09148 2.86141 2.09293 2.09633 2.83452 2.68077 2.67699 2.68115 2.56690 2.07060 2.07675 2.66576 2.65950 2.06772 2.67500 2.07444 2.06907 2.86037 2.08141 2.08899 2.07968 2.03296 1.86260 1.94642 1.95696 1.95837 1.87628 1.97555 1.84131 1.84481 1.95904 1.94866 1.84754 1.97191 1.90351 1.82314 1.85069 1.92247 1.89115 1.99537 1.91139 1.89037 1.87014 1.91066 1.84876 1.97013 1.93332 1.92591 1.98260 1.89540 1.92040 1.90227 1.90147 1.85748 2.13779 2.11951 2.02190 2.15147 2.07224 2.05946 2.09682 2.07956 2.10639 2.13231 2.03485 2.11598 2.17288 2.03143 2.07886 2.01728 2.13850 2.12732 2.09621 2.06312 2.12383 2.07956 2.10374 2.09987 2.09613 2.10070 2.08623 2.15104 1.92775 2.20428 1.93683 1.90415 1.91575 1.87942 1.93286 1.89378 2.74821 -1.39291 0.68357 -0.04707 3.07883 3.02741 -1.08815 0.97685 3.08415 -0.07145 -3.07926 0.96921 -1.00439 0.95784 -1.27688 3.03271 -1.06322 2.98525 1.01166 1.45789 -0.66360 -2.78830 -2.58826 1.57343 -0.55127 -0.57928 -2.70078 1.45771 1.31428 -0.79042 -2.96005 -0.92202 -3.02672 1.08684 -2.92891 1.24958 -0.92005 -0.62349 -2.74310 1.51341 1.59887 -0.52074 -2.54741 -2.66515 1.49842 -0.52825 2.48001 -0.75613 0.25220 -2.98394 -1.81439 1.23266 -1.93474 1.20204 0.14678 -2.99962 2.28297 -0.86343 -1.76332 1.36883 0.31808 -2.83296 2.49177 -0.65927 0.15138 -2.99632 2.26715 -0.88055 -1.99594 1.13954 -2.99620 0.17617 0.23886 -2.87195 0.07795 -3.09491 -3.05887 0.05146 -0.06089 3.09460 3.07615 -0.05154 3.09246 -0.04166 -0.01817 3.13089 0.00843 -3.12690 -3.12329 0.02457 -3.10917 0.02756 0.01755 -3.12890 -0.01714 3.14151 3.11671 -0.00782 0.01753 -3.14098 -3.11921 0.00546 0.58454 -1.48347 2.72673 -2.57334 1.64184 -0.43115 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 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-0.00003 -0.00008 -0.00007 0.00071 0.00115 0.00150 0.00008 0.00052 0.00087 2.87434 2.64236 2.80735 1.87749 2.38831 2.67550 1.86783 2.36769 2.93368 2.91083 2.90724 2.09256 2.91787 2.90380 2.10113 2.87950 2.09754 2.85224 2.09144 2.86145 2.09289 2.09636 2.83458 2.68078 2.67701 2.68116 2.56693 2.07063 2.07675 2.66579 2.65952 2.06772 2.67501 2.07446 2.06907 2.86039 2.08138 2.08911 2.07962 2.03288 1.86259 1.94641 1.95696 1.95842 1.87628 1.97552 1.84130 1.84478 1.95896 1.94868 1.84761 1.97192 1.90352 1.82314 1.85068 1.92253 1.89119 1.99530 1.91139 1.89038 1.87020 1.91031 1.84860 1.97034 1.93338 1.92604 1.98251 1.89554 1.92029 1.90232 1.90147 1.85752 2.13782 2.11956 2.02183 2.15148 2.07223 2.05946 2.09685 2.07952 2.10640 2.13237 2.03482 2.11595 2.17279 2.03151 2.07887 2.01730 2.13850 2.12730 2.09620 2.06313 2.12382 2.07959 2.10372 2.09987 2.09612 2.10071 2.08623 2.15114 1.92777 2.20415 1.93699 1.90385 1.91583 1.87914 1.93335 1.89360 2.74768 -1.39335 0.68301 -0.04727 3.07801 3.02757 -1.08805 0.97701 3.08437 -0.07114 -3.07918 0.96934 -1.00430 0.95792 -1.27675 3.03280 -1.06314 2.98538 1.01174 1.45778 -0.66373 -2.78838 -2.58832 1.57335 -0.55130 -0.57940 -2.70091 1.45763 1.31482 -0.78963 -2.95964 -0.92150 -3.02595 1.08723 -2.92835 1.25040 -0.91962 -0.62450 -2.74421 1.51225 1.59782 -0.52188 -2.54862 -2.66620 1.49728 -0.52945 2.48003 -0.75615 0.25231 -2.98387 -1.81429 1.23272 -1.93462 1.20212 0.14688 -2.99957 2.28302 -0.86343 -1.76408 1.36806 0.31731 -2.83375 2.49133 -0.65972 0.15252 -2.99527 2.26843 -0.87935 -1.99460 1.14080 -2.99626 0.17610 0.23884 -2.87199 0.07791 -3.09493 -3.05886 0.05149 -0.06082 3.09459 3.07617 -0.05160 3.09248 -0.04166 -0.01818 3.13087 0.00822 -3.12702 -3.12348 0.02447 -3.10920 0.02757 0.01762 -3.12880 -0.01714 3.14151 3.11674 -0.00781 0.01749 -3.14101 -3.11929 0.00539 0.58525 -1.48232 2.72823 -2.57326 1.64235 -0.43028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.003712 0.000675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.651733e-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 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 14 14 15 16 17 17 18 18 19 20 21 21 21 9 20 8 30 11 16 34 20 7 8 9 22 10 11 23 12 24 14 25 15 26 27 13 13 16 17 15 28 29 18 19 31 19 32 33 21 35 36 37 1.5208 1.3983 1.4856 0.9935 1.2639 1.4158 0.9884 1.2529 1.5524 1.5403 1.5385 1.1073 1.5441 1.5366 1.1119 1.5237 1.11 1.5094 1.1068 1.5142 1.1075 1.1093 1.5 1.4186 1.4166 1.4188 1.3583 1.0957 1.099 1.4107 1.4073 1.0942 1.4156 1.0977 1.0949 1.5136 1.1014 1.1054 1.1005 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 16 7 7 7 8 8 9 6 6 6 10 10 11 2 2 2 6 6 12 1 1 1 6 6 14 7 7 7 15 15 26 3 3 7 8 8 13 11 11 12 9 9 15 10 10 14 4 4 12 13 13 19 16 16 19 17 17 18 1 1 5 20 20 20 35 35 36 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 30 34 8 9 22 9 22 22 10 11 23 11 23 23 6 12 24 12 24 24 6 14 25 14 25 25 15 26 27 26 27 27 7 13 13 13 16 16 12 17 17 15 28 28 14 29 29 12 18 18 19 31 31 19 32 32 18 33 33 5 21 21 35 36 37 36 37 37 116.4799 106.7193 111.5219 112.1253 112.2065 107.5027 113.1905 105.4993 105.6998 112.2447 111.6502 105.8563 112.9822 109.0631 104.4583 106.0365 110.1496 108.355 114.3264 109.5148 108.3103 107.1509 109.4726 105.9261 112.8799 110.771 110.3464 113.5947 108.5986 110.0308 108.9923 108.946 106.4258 122.4864 121.4392 115.8465 123.2703 118.7309 117.9983 120.1388 119.1503 120.6871 122.1724 116.5885 121.2368 124.4968 116.3927 119.1097 115.5815 122.5269 121.8866 120.104 118.2081 121.6865 119.1503 120.5353 120.3138 120.0993 120.3611 119.5324 123.2453 110.4519 126.296 110.9724 109.0999 109.7643 107.6828 110.7445 108.5058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 9 9 30 30 30 34 34 8 8 8 9 9 9 22 22 22 7 7 7 9 9 9 22 22 22 7 7 7 8 8 8 22 22 22 6 6 6 11 11 11 23 23 23 6 6 10 10 23 23 2 2 6 6 24 24 1 1 6 6 25 25 7 7 26 26 27 27 3 3 7 7 8 8 16 16 8 8 13 13 11 11 12 12 9 9 28 28 4 4 12 12 13 13 31 31 16 16 32 32 1 1 1 5 5 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 9 9 9 20 20 8 8 8 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 6 14 25 5 21 6 12 24 12 18 10 11 23 10 11 23 10 11 23 2 12 24 2 12 24 2 12 24 1 14 25 1 14 25 1 14 25 15 26 27 15 26 27 15 26 27 3 13 3 13 3 13 13 16 13 16 13 16 15 28 15 28 15 28 14 29 14 29 14 29 12 17 12 17 11 17 11 17 4 18 4 18 19 31 19 31 10 29 10 29 19 32 19 32 18 33 18 33 17 33 17 33 35 36 37 35 36 157.4608 -79.8078 39.1656 -2.6968 176.404 173.4579 -62.3461 55.9692 176.7086 -4.0935 -176.4288 55.5314 -57.5473 54.8801 -73.1597 173.7616 -60.9177 171.0425 57.9638 83.5312 -38.0217 -159.7577 -148.2964 90.1507 -31.5853 -33.1904 -154.7434 83.5207 75.3025 -45.288 -169.5986 -52.8278 -173.4183 62.2711 -167.814 71.5955 -52.7151 -35.7233 -157.1682 86.712 91.6087 -29.8362 -145.956 -152.7019 85.8532 -30.2666 142.0942 -43.323 14.4498 -170.9673 -103.9567 70.6262 -110.8525 68.872 8.4099 -171.8655 130.8047 -49.4708 -101.0306 78.4282 18.2248 -162.3164 142.7678 -37.7735 8.6736 -171.6765 129.8984 -50.4517 -114.359 65.291 -171.6699 10.094 13.6857 -164.5505 4.466 -177.3253 -175.2604 2.9483 -3.4887 177.3077 176.2504 -2.9531 177.1851 -2.3867 -1.0412 179.3871 0.4828 -179.1584 -178.9512 1.4077 -178.1423 1.5792 1.0057 -179.2729 -0.9822 179.9952 178.5743 -0.4483 1.0044 -179.9649 -178.7177 0.313 33.4917 -84.9967 156.2302 -147.4414 94.0703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 AuxInfo=1/0/N:21,19,15,17,10,18,14,20,13,7,16,9,12,6,11,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,17.1,19.1/rA:37OOO1OO1CCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s6;s7;s3s7;s8;s11s12;s9;s10s14;s4s12;s13;s16;s17s18;s1s5;s20;s6;s7;s8;s9;s10;s10;s14;s15;s2;s17;s18;s19;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.173461 0.000000 3.575359 4.997290 0.000000 4.572771 3.011732 5.951799 0.000000 2.261631 5.892654 5.601505 6.013097 0.000000 2.392671 2.339904 3.585460 4.280396 4.173095 0.000000 3.076155 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2.848762 2.448810 6.836859 7.041830 2.437028 1.407349 1.415551 0.000000 1.398322 5.473142 4.812982 5.455287 1.252877 3.725054 4.496449 4.027058 2.482863 5.007748 4.292528 4.184671 4.279170 3.157587 4.293390 4.937997 5.046782 5.621636 5.656774 0.000000 2.392816 6.360144 5.010975 5.758882 2.471033 4.822107 5.340586 4.879628 3.808642 5.948517 4.704768 4.570943 4.447595 4.433287 5.385764 5.063694 4.789914 5.374589 5.232745 1.513644 0.000000 3.391920 2.382152 4.539771 4.791924 4.761845 1.107339 2.161094 2.123776 2.124875 2.791337 3.485566 3.437626 3.949163 2.831011 3.061219 4.628657 5.367559 5.887028 6.187722 4.517612 5.754344 0.000000 4.087160 2.811270 3.010760 4.990635 6.165190 2.142340 1.111880 2.734611 3.484835 2.177607 2.109653 3.041875 2.847628 3.924361 3.455187 4.309124 4.055327 5.194197 5.085575 5.477516 6.284254 2.419473 0.000000 2.847749 2.116041 5.085623 2.583520 4.101499 2.178748 3.495032 1.109977 2.628461 4.730673 3.881624 2.148615 3.343190 4.112480 4.871371 2.733524 4.513332 4.080004 4.802660 3.660401 4.565679 2.617677 3.798710 0.000000 2.112232 3.909172 5.112065 5.043296 2.442299 2.190781 3.521565 2.855030 1.106763 3.976359 4.215268 3.919642 4.454594 2.159818 3.339143 4.916535 5.714675 6.082776 6.413829 2.574172 4.032385 2.417930 4.305469 2.501115 0.000000 4.339322 5.278173 2.386635 7.170621 6.135395 3.481691 2.168339 4.711641 3.865773 1.107533 2.600635 4.878020 4.089260 3.293085 2.147315 6.257514 5.008376 6.904454 6.363309 5.511392 6.238609 3.844758 2.675156 5.559727 4.898397 0.000000 4.718369 4.577679 3.796417 7.024017 6.299573 3.047642 2.188211 4.381191 3.702969 1.109332 3.449868 5.040691 4.717493 3.211252 2.148057 6.418078 5.907607 7.344489 7.119133 5.918744 6.958788 2.867835 2.351601 5.194255 4.498025 1.775412 0.000000 2.955708 5.826372 4.987671 7.222870 2.882158 3.516398 4.014737 4.780089 2.226945 3.538985 4.635105 5.547732 5.480498 1.095717 2.142278 6.765023 6.612963 7.716496 7.638257 3.155785 4.454472 3.727815 5.018652 4.784324 2.473034 4.192674 4.139535 0.000000 4.313586 6.216674 4.284960 8.163456 5.167565 3.959736 3.549118 5.476153 3.504194 2.231574 4.307548 6.091039 5.637959 2.122557 1.098966 7.487112 6.718629 8.339577 7.993512 5.037740 6.079163 4.044082 4.361366 5.945852 4.225212 2.517422 2.605699 2.461407 0.000000 4.866719 0.993534 5.793759 2.260320 6.405080 3.274522 4.051094 2.010818 4.467298 5.423244 4.549515 2.638427 3.879554 5.755089 6.097042 2.780468 4.895522 4.074612 4.975696 5.890860 6.652001 3.314627 3.671139 2.322021 4.519653 6.180902 5.559114 6.617319 7.161507 0.000000 4.549699 5.600440 2.517951 5.315257 6.704194 4.960585 4.186622 4.749888 5.423920 5.157777 2.689365 3.441815 2.162838 6.024483 5.908492 3.902287 1.094191 3.448686 2.189891 5.484351 5.116990 5.968286 4.425201 5.432734 6.323589 4.848789 6.022522 6.847229 6.687821 5.863082 0.000000 5.811060 5.148333 6.173268 2.741095 7.412277 6.013927 6.251316 4.713663 6.623314 7.743326 5.424905 3.463470 3.926643 7.934775 8.366286 2.183703 3.441727 1.097747 2.185742 6.415307 6.069751 6.806306 6.209469 4.803168 6.927652 7.998482 8.396399 8.680854 9.408973 4.630950 4.361748 0.000000 5.784726 6.151975 4.937329 4.646671 7.668681 6.294073 5.981679 5.465590 6.806540 7.254882 4.691855 3.943629 3.443844 7.788055 7.957686 3.428534 2.176498 2.174977 1.094902 6.467823 5.842144 7.266045 6.051109 5.869425 7.438540 7.161554 8.048393 8.558074 8.862710 5.993397 2.535560 2.509327 0.000000 5.543267 3.861495 6.832056 0.988412 6.818900 5.272959 6.011932 3.747196 5.940450 7.523127 5.754820 3.246011 4.425957 7.413700 8.020698 2.002071 4.706757 2.552345 3.955425 6.128420 6.265953 5.774975 5.914224 3.496666 5.916958 8.087661 7.994582 8.114031 9.117084 3.080735 5.791801 2.393136 4.678770 0.000000 2.503974 5.934195 4.644735 5.022041 3.293625 4.695683 5.117400 4.488226 4.007728 5.955420 4.280152 3.881169 3.732690 4.844800 5.668844 4.206828 3.886754 4.353320 4.186725 2.167419 1.101435 5.710778 5.944858 4.262644 4.337568 6.198513 6.968209 5.089344 6.467394 6.129707 4.292473 5.030517 4.768574 5.465958 0.000000 2.856110 7.028886 4.801551 6.634081 3.018166 5.268906 5.524250 5.547171 4.221719 5.917541 4.775991 5.170554 4.758156 4.509957 5.297005 5.788720 4.986366 5.987849 5.598579 2.146663 1.105446 6.220729 6.524503 5.393419 4.620081 6.038535 6.980123 4.469737 5.842313 7.410736 5.077255 6.739305 6.113842 7.168288 1.781808 0.000000 3.303124 7.084619 6.108231 6.214624 2.663739 5.686678 6.351389 5.633366 4.603305 6.963454 5.772339 5.381475 5.412190 5.248777 6.308502 5.687425 5.692719 5.960577 5.949628 2.151476 1.100520 6.550767 7.278580 5.142822 4.605844 7.300436 7.944491 5.114219 6.965246 7.287623 6.063940 6.510988 6.488835 6.611212 1.811903 1.790372 0.000000 0.4127426 0.2778809 0.2501477 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= 235 235 235 235 235 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11492 LenP2D= 37571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.92D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 235 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -993.753783587175 -993.741165382155 0.012618205020 -994.025055863435 -0.283890481280 -993.952499558704 0.072556304730 -994.134936827979 -0.182437269274 -994.155166988208 -0.020230160229 -994.156062970952 -0.000895982744 -994.156343352327 -0.000280381376 -994.156358099296 -0.000014746969 -994.156472983655 -0.000114884358 -994.156474681589 -0.000001697935 -994.156473828612 0.000000852978 -994.156475986470 -0.000002157858 -994.156476136743 -0.000000150273 -994.156476143581 -0.000000006838 -994.156476143805 -0.000000000224 -994.156476143815 -0.000000000010 -994.156476143876 -0.000000000061 -994.156476144 18 9.904613085898e+02 -5.883739861281e+03 2.119412594433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. 1.86243272e+00 -5.10267063e-01 2.89929110e-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 8 8 8 8 8 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 0.016689134 0.007918866 -0.009994335 0.007769100 0.020302441 0.015956444 -0.022810669 0.015799855 -0.071838663 0.006706692 -0.008151918 0.023820742 -0.052387648 -0.032314934 0.031785584 -0.006756748 -0.001834823 0.014198661 -0.001175303 0.008737608 0.002253163 -0.008287653 -0.008159283 0.004107112 0.001367814 0.007849010 0.009121350 0.004747603 0.014081282 -0.003724181 0.026073507 -0.015450816 0.062541314 0.000021595 -0.005501053 0.000364506 -0.008423964 0.006273470 -0.004796900 -0.006943992 -0.020115724 0.010301434 -0.002879456 0.017401842 -0.007406151 -0.005269875 0.004068346 -0.005162591 -0.000279597 0.003131722 -0.011981645 -0.000015756 -0.000071426 0.001376057 0.005376380 -0.001071671 -0.010664156 0.040138812 0.021273393 -0.023429781 0.011029799 -0.010073073 -0.014916941 0.005534930 -0.007575467 -0.008939764 -0.003576243 -0.008416962 -0.002424128 -0.001968096 0.002045608 -0.006226534 0.000198433 0.004396018 -0.002987612 -0.000158583 -0.002500682 0.004936471 -0.000134596 0.000090111 -0.000209256 -0.004637599 0.000018773 -0.001221609 -0.005252630 -0.002121358 -0.001138673 0.005318273 -0.003441577 0.002080434 -0.001077523 0.000896233 0.000049437 0.006358915 -0.004034484 0.001941289 0.002135643 -0.000481231 -0.002382503 -0.000683775 0.000141162 0.000957900 -0.002462370 0.000995839 0.002690119 -0.002742687 -0.001210763 -0.000326441 -0.001541868 -0.002894334 0.001289849 0.071838663 0.014508505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.172618607761 -994.172791957468 -0.000173349707 -994.172885042786 -0.000093085318 -994.172872532651 0.000012510136 -994.172888466703 -0.000015934052 -994.172888261792 0.000000204911 -994.172888523254 -0.000000261461 -994.172888529308 -0.000000006055 -994.172888529729 -0.000000000421 -994.172888529800 -0.000000000071 -994.172888529786 0.000000000014 -994.172888530 11 9.894640511637e+02 -5.827582068767e+03 2.091931894063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|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 1.13245 0.85922 0.95256 0.90991 1.20741 1.02564 1.16999 0.42761 0.20431 0.38219 1.13237 0.85941 0.94549 0.92807 1.11197 1.15380 1.16409 0.33769 0.41568 0.40489 1.13254 0.85914 0.97634 0.86403 1.20441 1.06448 1.09761 0.40209 0.37094 0.24255 1.13228 0.85950 0.94233 0.90473 1.14059 1.24065 1.07971 0.35076 0.46357 0.35851 1.13253 0.85917 0.97533 0.85950 1.03590 1.24600 1.09485 0.29899 0.41489 0.33441 1.17427 0.81398 0.71722 0.63562 0.86383 0.86840 0.90850 0.04431 -0.00628 0.17130 1.17426 0.81398 0.71768 0.63775 0.88707 0.88825 0.87050 0.10434 0.12030 0.02071 1.17441 0.81391 0.73165 0.68581 0.87111 0.86450 0.81948 0.08992 0.11516 0.11324 1.17447 0.81393 0.74230 0.64053 0.87495 0.84393 0.82523 0.05526 0.05563 0.10239 1.17422 0.81419 0.72057 0.68570 0.84933 0.89763 0.94209 0.05468 0.17250 0.19541 1.17464 0.81359 0.79017 0.39058 0.84310 0.73367 0.87607 0.12874 0.13704 0.06491 1.17433 0.81370 0.75342 0.42605 0.87954 0.81215 0.91332 -0.05101 0.14583 -0.10037 1.17435 0.81371 0.75347 0.48762 0.88406 0.81132 0.91335 0.00859 0.14219 -0.18592 1.17439 0.81411 0.74991 0.51198 0.89036 0.91797 0.79857 0.09779 0.06066 0.19732 1.17449 0.81412 0.75705 0.52185 0.90755 0.90354 0.75586 0.09247 0.02785 0.21234 1.17443 0.81382 0.76951 0.35359 0.93705 0.83307 0.76622 -0.00579 0.16752 0.01542 1.17436 0.81401 0.75126 0.56825 0.88030 0.79329 0.94399 0.10652 0.19630 0.19496 1.17433 0.81410 0.74595 0.55063 0.89432 0.82717 0.90886 0.16393 0.24777 0.08315 1.17441 0.81413 0.75518 0.52760 0.89926 0.79367 0.91319 0.09821 0.17450 0.05161 1.17469 0.81404 0.81431 0.21890 0.79443 0.79413 0.83415 0.09743 0.06423 0.08403 1.17417 0.81433 0.72718 0.71813 0.92729 0.92692 0.89141 0.20464 0.19699 0.17733 0.50895 0.21850 0.50653 0.21013 0.51416 0.24861 0.51126 0.23275 0.50353 0.23662 0.50950 0.26563 0.51309 0.24118 0.51504 0.27776 0.48000 0.15268 0.50994 0.20702 0.51256 0.26163 0.51496 0.24967 0.48033 0.15023 0.50454 0.24407 0.50165 0.24501 0.50519 0.25283 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 O O O O O 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 -0.271294 -0.453451 -0.214131 -0.472620 -0.251572 -0.191128 -0.234855 -0.279198 -0.128627 -0.506342 0.047478 0.233036 0.197248 -0.213072 -0.167126 0.175146 -0.423247 -0.410216 -0.201761 0.309658 -0.758394 0.272549 0.283331 0.237233 0.255996 0.259858 0.224873 0.245732 0.207203 0.367323 0.283044 0.225809 0.235369 0.369442 0.251387 0.253338 0.241982 0.00000 1.81990274e+00 -5.16050653e-01 2.80711547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6257 -1.3117 0.7135 4.8608 -103.0404 -122.9958 -125.2825 -17.4754 4.3134 4.2972 14.0658 -5.8896 -8.1763 -17.4754 4.3134 4.2972 99.4069 26.1248 -1.9231 22.7622 0.9677 6.3591 28.9848 -26.4820 -16.1804 -23.1908 -3039.7930 -1926.1238 -1386.7792 -226.2304 153.4783 -61.2632 36.2041 9.1348 -16.7588 -936.5004 -698.1166 -577.0099 -30.6051 65.6769 14.6248 0 -994.1728885 7.192E-9 2.224E-5 10.4576108,-4.3787399,-6.0788708,-12.9924999,3.2069213,3.1948467 C01 [X(C16H16O5)] 1.8199027 -0.5160507 0.2807115 @ 0.000010633 -0.000042703 -0.000052859 -0.000005856 -0.000003113 -0.000000794 0.000006864 -0.000000060 0.000009772 -0.000002007 -0.000006169 -0.000005897 -0.000055035 -0.000020053 0.000010231 -0.000011021 -0.000000069 -0.000004002 0.000007887 0.000004294 0.000014735 0.000013822 0.000000701 0.000022873 -0.000030816 0.000069085 0.000059700 0.000011890 0.000005332 -0.000011476 -0.000014207 0.000005956 -0.000033656 -0.000007352 -0.000004752 -0.000012198 0.000009752 -0.000005428 0.000015191 0.000018107 -0.000016987 -0.000002758 -0.000010482 0.000011321 -0.000009651 0.000008892 -0.000003706 0.000026942 -0.000006561 0.000002509 -0.000006685 -0.000003510 -0.000002438 -0.000005105 0.000008348 -0.000008920 -0.000000282 0.000068731 0.000035747 0.000012610 0.000084745 -0.000055406 0.000081407 0.000002107 -0.000003473 -0.000004520 -0.000000668 -0.000004383 -0.000008397 -0.000004776 0.000003744 -0.000001960 0.000004554 0.000001811 -0.000010356 -0.000000043 0.000003072 0.000003778 0.000006454 0.000002129 0.000004794 -0.000006103 0.000001833 -0.000001735 0.000001973 0.000002302 -0.000010271 -0.000004834 -0.000000688 -0.000004970 0.000002722 -0.000005086 0.000000249 0.000001926 -0.000009633 0.000004417 0.000002417 -0.000005519 0.000001300 -0.000003360 -0.000000900 0.000002472 -0.000031488 0.000030397 -0.000029296 -0.000019190 0.000006511 -0.000028871 -0.000054513 0.000012741 -0.000024732 272.16819999999984 AuxInfo=1/0/N:21,19,15,17,10,18,14,20,13,7,16,9,12,6,11,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,17.1,19.1/rA:37OOO1OO1CCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s6;s7;s3s7;s8;s11s12;s9;s10s14;s4s12;s13;s16;s17s18;s1s5;s20;s6;s7;s8;s9;s10;s10;s14;s15;s2;s17;s18;s19;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000273394 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:21,19,15,17,10,18,14,20,13,7,16,9,12,6,11,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,17.1,19.1/rA:37OOO1OO1CCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s6;s7;s3s7;s8;s11s12;s9;s10s14;s4s12;s13;s16;s17s18;s1s5;s20;s6;s7;s8;s9;s10;s10;s14;s15;s2;s17;s18;s19;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27918.inp" -scrdir="/scratch/" chk=000273394-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 000273394 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 16 16 16 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000048 0.113737 0.021645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.107144e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1752.0132239521 242 568 242 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 272.16819999999984 AuxInfo=1/0/N:21,19,15,17,10,18,14,20,13,7,16,9,12,6,11,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,17.1,19.1/rA:37OOO1OO1CCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s6;s7;s3s7;s8;s11s12;s9;s10s14;s4s12;s13;s16;s17s18;s1s5;s20;s6;s7;s8;s9;s10;s10;s14;s15;s2;s17;s18;s19;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.338482 0.000000 3.661049 5.139892 0.000000 4.743353 2.940032 6.058690 0.000000 2.333647 5.969505 5.827909 6.144077 0.000000 2.461649 2.417429 3.663340 4.292998 4.213987 0.000000 3.121155 3.173734 2.458592 5.066748 5.187473 1.552448 0.000000 2.890744 1.485610 4.262148 2.762183 4.636434 1.540331 2.565929 0.000000 1.520814 3.743022 4.027778 5.023999 2.781576 1.538477 2.565615 2.570196 0.000000 3.801563 4.475706 2.857467 6.566639 5.509884 2.570845 1.544092 3.941070 3.019786 0.000000 2.974379 3.896125 1.263851 4.922353 5.274212 2.555684 1.536620 3.009394 3.191299 2.568700 0.000000 3.062895 2.467467 3.678446 2.396535 5.109750 2.574509 2.903007 1.523744 3.410609 4.410624 2.529641 0.000000 3.082680 3.527985 2.413462 3.694478 5.367140 2.950607 2.573084 2.589571 3.647288 3.928938 1.499962 1.418603 0.000000 2.474173 4.917119 4.105940 6.486423 3.240645 2.539850 2.922766 3.913272 1.509379 2.543160 3.649005 4.667077 4.563260 0.000000 3.393265 5.168010 3.626891 7.065243 4.543924 2.872050 2.559040 4.379995 2.511319 1.514195 3.405900 5.014965 4.653401 1.358345 0.000000 4.084495 3.101350 4.842069 1.415824 5.853290 3.876360 4.303153 2.530566 4.607779 5.822371 3.811597 1.416602 2.430223 5.962535 6.408826 0.000000 4.073925 4.729195 2.862047 4.222472 6.242507 4.363361 3.864747 3.884493 4.922019 5.083611 2.517171 2.465731 1.418805 5.765650 5.816852 2.808593 0.000000 4.882930 4.417758 5.096077 2.478375 6.668081 5.039591 5.188252 3.846280 5.674737 6.665010 4.327537 2.471425 2.828961 6.932115 7.305350 1.410661 2.445930 0.000000 4.865882 5.089221 4.268181 3.753840 6.830687 5.227898 5.004133 4.371032 5.795326 6.345653 3.812783 2.848763 2.448810 6.836859 7.041830 2.437028 1.407349 1.415551 0.000000 1.398323 5.473142 4.812982 5.455287 1.252876 3.725054 4.496449 4.027058 2.482862 5.007747 4.292527 4.184670 4.279170 3.157586 4.293390 4.937997 5.046781 5.621637 5.656774 0.000000 2.392816 6.360144 5.010976 5.758882 2.471033 4.822107 5.340587 4.879628 3.808642 5.948517 4.704768 4.570942 4.447595 4.433287 5.385764 5.063694 4.789914 5.374590 5.232744 1.513645 0.000000 3.391920 2.382152 4.539771 4.791924 4.761845 1.107339 2.161094 2.123776 2.124875 2.791338 3.485565 3.437626 3.949163 2.831011 3.061219 4.628658 5.367559 5.887029 6.187723 4.517612 5.754344 0.000000 4.087160 2.811270 3.010760 4.990635 6.165190 2.142340 1.111880 2.734611 3.484836 2.177607 2.109653 3.041875 2.847628 3.924361 3.455187 4.309124 4.055327 5.194197 5.085575 5.477516 6.284254 2.419473 0.000000 2.847749 2.116042 5.085624 2.583520 4.101499 2.178748 3.495032 1.109977 2.628460 4.730673 3.881624 2.148615 3.343190 4.112480 4.871371 2.733525 4.513332 4.080005 4.802660 3.660401 4.565680 2.617677 3.798710 0.000000 2.112232 3.909173 5.112065 5.043296 2.442299 2.190781 3.521565 2.855030 1.106763 3.976359 4.215267 3.919642 4.454594 2.159818 3.339143 4.916536 5.714675 6.082776 6.413829 2.574172 4.032385 2.417930 4.305470 2.501116 0.000000 4.339322 5.278173 2.386634 7.170620 6.135396 3.481691 2.168339 4.711641 3.865773 1.107532 2.600635 4.878020 4.089261 3.293085 2.147315 6.257514 5.008376 6.904454 6.363309 5.511392 6.238609 3.844758 2.675156 5.559727 4.898397 0.000000 4.718369 4.577679 3.796417 7.024017 6.299574 3.047642 2.188211 4.381191 3.702969 1.109332 3.449869 5.040691 4.717494 3.211252 2.148057 6.418078 5.907607 7.344489 7.119133 5.918743 6.958788 2.867835 2.351602 5.194255 4.498025 1.775412 0.000000 2.955708 5.826372 4.987671 7.222870 2.882158 3.516398 4.014738 4.780090 2.226945 3.538985 4.635104 5.547732 5.480498 1.095717 2.142279 6.765023 6.612963 7.716496 7.638257 3.155785 4.454472 3.727815 5.018653 4.784324 2.473034 4.192674 4.139535 0.000000 4.313586 6.216674 4.284960 8.163456 5.167566 3.959736 3.549118 5.476153 3.504195 2.231574 4.307548 6.091039 5.637959 2.122557 1.098966 7.487112 6.718629 8.339577 7.993512 5.037740 6.079164 4.044081 4.361366 5.945852 4.225211 2.517422 2.605699 2.461407 0.000000 4.866718 0.993533 5.793758 2.260320 6.405079 3.274522 4.051094 2.010818 4.467297 5.423244 4.549514 2.638427 3.879554 5.755089 6.097042 2.780468 4.895522 4.074612 4.975696 5.890860 6.652001 3.314627 3.671139 2.322021 4.519653 6.180902 5.559114 6.617319 7.161506 0.000000 4.549700 5.600441 2.517951 5.315257 6.704194 4.960586 4.186623 4.749889 5.423920 5.157778 2.689366 3.441816 2.162839 6.024483 5.908492 3.902287 1.094191 3.448686 2.189891 5.484352 5.116990 5.968287 4.425201 5.432735 6.323590 4.848790 6.022523 6.847230 6.687822 5.863082 0.000000 5.811060 5.148333 6.173268 2.741095 7.412277 6.013927 6.251316 4.713663 6.623314 7.743326 5.424904 3.463470 3.926643 7.934775 8.366286 2.183702 3.441727 1.097747 2.185742 6.415308 6.069751 6.806306 6.209469 4.803169 6.927652 7.998482 8.396399 8.680854 9.408973 4.630950 4.361748 0.000000 5.784727 6.151975 4.937330 4.646670 7.668681 6.294073 5.981680 5.465590 6.806539 7.254882 4.691855 3.943629 3.443844 7.788056 7.957687 3.428534 2.176499 2.174977 1.094902 6.467824 5.842144 7.266045 6.051109 5.869426 7.438541 7.161554 8.048394 8.558074 8.862710 5.993397 2.535560 2.509327 0.000000 5.543266 3.861494 6.832056 0.988412 6.818899 5.272959 6.011932 3.747195 5.940450 7.523127 5.754820 3.246011 4.425956 7.413700 8.020698 2.002071 4.706757 2.552345 3.955425 6.128420 6.265953 5.774975 5.914223 3.496665 5.916958 8.087661 7.994581 8.114031 9.117083 3.080734 5.791801 2.393136 4.678770 0.000000 2.503974 5.934196 4.644735 5.022041 3.293625 4.695683 5.117400 4.488226 4.007727 5.955420 4.280151 3.881169 3.732689 4.844801 5.668845 4.206828 3.886753 4.353320 4.186724 2.167420 1.101435 5.710778 5.944858 4.262644 4.337568 6.198513 6.968209 5.089344 6.467394 6.129707 4.292473 5.030517 4.768574 5.465958 0.000000 2.856111 7.028887 4.801552 6.634081 3.018165 5.268907 5.524251 5.547172 4.221719 5.917541 4.775991 5.170555 4.758156 4.509958 5.297006 5.788721 4.986366 5.987850 5.598580 2.146664 1.105446 6.220729 6.524503 5.393420 4.620081 6.038535 6.980124 4.469737 5.842314 7.410737 5.077256 6.739306 6.113843 7.168289 1.781809 0.000000 3.303124 7.084620 6.108232 6.214624 2.663738 5.686679 6.351389 5.633366 4.603305 6.963454 5.772339 5.381475 5.412191 5.248778 6.308502 5.687426 5.692719 5.960578 5.949628 2.151477 1.100521 6.550768 7.278581 5.142822 4.605843 7.300437 7.944492 5.114219 6.965246 7.287623 6.063942 6.510989 6.488837 6.611213 1.811904 1.790373 0.000000 C16H16O5 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 0 272.16819999999984 AuxInfo=1/0/N:21,19,15,17,10,18,14,20,13,7,16,9,12,6,11,8,5,4,3,2,1/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,11.3,13.3,15.3,17.1,19.1/rA:37OOO1OO1CCCCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s6;s1s6;s7;s3s7;s8;s11s12;s9;s10s14;s4s12;s13;s16;s17s18;s1s5;s20;s6;s7;s8;s9;s10;s10;s14;s15;s2;s17;s18;s19;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4127426 0.2778809 0.2501477 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= 12561 NPrTT= 64750 LenC2= 11492 LenP2D= 37571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.92D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -993.778026230767 -993.690095084633 0.087931146134 -994.003401449653 -0.313306365020 -993.971895600795 0.031505848858 -994.127688666332 -0.155793065537 -994.171566826508 -0.043878160176 -994.172383244095 -0.000816417587 -994.172882930798 -0.000499686703 -994.172920074645 -0.000037143847 -994.172923712067 -0.000003637422 -994.172860130588 0.000063581479 -994.172862460304 -0.000002329716 -994.172861658006 0.000000802298 -994.172862641700 -0.000000983694 -994.172862681332 -0.000000039632 -994.172862682979 -0.000000001647 -994.172862683181 -0.000000000202 -994.172862683250 -0.000000000069 -994.172862683289 -0.000000000039 -994.172862683 19 9.894642183389e+02 -5.827582271454e+03 2.091931966479e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 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= 840000000 NMat= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 113 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.42D+02 7.71D+00. AX will form 113 AO Fock derivatives at one time. 113 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.10D+02 2.18D+00. 112 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.71D-01 4.79D-02. 111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 2.49D-04 8.90D-04. 86 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 3.21D-08 1.34D-05. 9 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 4.06D-12 1.17D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.23D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 547 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.953 26.739 162.622 2.642 -7.085 173.012 345.809 59.328 290.444 -4.790 -40.385 375.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5917.600S 2018-03-13T10:53:49.000+01:00 -18.81925 -18.80001 -18.75791 -18.75674 -18.75342 -10.02745 -9.98696 -9.98679 -9.96337 -9.96302 -9.93150 -9.93030 -9.92648 -9.92609 -9.91882 -9.91486 -9.91469 -9.90974 -9.90473 -9.90046 -9.89972 -1.00080 -0.99403 -0.94859 -0.92634 -0.92350 -0.80041 -0.77551 -0.72466 -0.70417 -0.69610 -0.68701 -0.67149 -0.63026 -0.60145 -0.57631 -0.56931 -0.54675 -0.52125 -0.51333 -0.47708 -0.47122 -0.45424 -0.45277 -0.44082 -0.43325 -0.42813 -0.41686 -0.41333 -0.40432 -0.39560 -0.38578 -0.37779 -0.37239 -0.36966 -0.36441 -0.36081 -0.35550 -0.34705 -0.33869 -0.33238 -0.33206 -0.32691 -0.31766 -0.31224 -0.30157 -0.29594 -0.28010 -0.27782 -0.25306 -0.24102 -0.22641 -0.22376 -0.22001 -0.21548 -0.20149 -0.09640 -0.05099 -0.04259 -0.03336 -0.00955 0.00746 0.06176 0.07228 0.07693 0.08908 0.09875 0.10227 0.10577 0.12040 0.12700 0.12779 0.13126 0.13510 0.14013 0.14321 0.14958 0.15668 0.15828 0.16347 0.16844 0.17226 0.17649 0.18063 0.19288 0.20421 0.20548 0.21184 0.21790 0.22422 0.22961 0.23826 0.24040 0.24849 0.25179 0.25827 0.26947 0.27315 0.28964 0.29373 0.29713 0.30712 0.31579 0.32326 0.33077 0.33435 0.33743 0.34385 0.35295 0.36003 0.36264 0.36461 0.37246 0.38028 0.38392 0.38627 0.39471 0.40231 0.41245 0.42131 0.43096 0.43927 0.44152 0.44728 0.45905 0.46079 0.46674 0.47700 0.48531 0.48786 0.49303 0.51566 0.52294 0.52921 0.55021 0.55822 0.56286 0.57152 0.58348 0.59029 0.60357 0.62728 0.63365 0.63665 0.65619 0.67204 0.67627 0.68427 0.68858 0.70870 0.71448 0.72335 0.73744 0.76541 0.79031 0.80731 0.81442 0.82578 0.85162 0.86367 0.86865 0.87696 0.88623 0.90798 0.91923 0.93388 0.94827 0.96563 0.98010 0.98793 1.00460 1.00855 1.02609 1.04177 1.05828 1.06200 1.09068 1.10369 1.12604 1.12866 1.13495 1.13826 1.16004 1.17137 1.18928 1.21419 1.22218 1.23567 1.25117 1.28005 1.29161 1.35525 1.39663 1.42634 1.44622 1.54296 1.65640 1.69688 1.71018 1.77616 1.79947 22.28989 22.37175 22.43576 22.51776 22.55642 22.56928 22.60162 22.61223 22.62641 22.64906 22.68452 22.69147 22.69693 22.71830 22.73308 22.78817 41.49529 41.52099 41.53037 41.54909 41.56542 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 O O O O O 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 -0.271318 -0.453443 -0.214148 -0.472651 -0.251561 -0.191665 -0.234728 -0.279155 -0.128172 -0.506440 0.047486 0.232907 0.197278 -0.213192 -0.167157 0.175250 -0.423043 -0.410335 -0.201713 0.309626 -0.758318 0.272655 0.283369 0.237204 0.255998 0.259861 0.224896 0.245729 0.207216 0.367295 0.283014 0.225824 0.235360 0.369442 0.251372 0.253312 0.241946 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C C C C C C C C C -0.271318 -0.086148 -0.214148 -0.103209 -0.251561 0.080990 0.048641 -0.041951 0.127826 -0.021683 0.047486 0.232907 0.197278 0.032537 0.040059 0.175250 -0.140029 -0.184512 0.033647 0.309626 -0.011689 0.00012 1.85498821e+00 3.89203544e-01 -2.54226673e-01 2.02952785e+02 2.67391480e+01 1.62621757e+02 2.64156654e+00 -7.08483960e+00 1.73012009e+02 -14.0193 -5.2809 -1.5930 -0.0070 -0.0004 1.7994 25.5822 35.8801 47.5415 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4531 35.8287 47.5284 66.0649 69.4425 82.2940 100.4621 120.4666 156.2200 186.4795 193.4140 216.1475 252.0160 262.3894 292.1425 310.0181 350.8670 360.4616 373.0974 383.0061 407.4702 448.8759 461.3427 490.3396 505.8010 516.6688 534.8169 555.9457 565.1511 581.2795 595.8330 614.5819 645.1150 672.0696 731.4443 739.4286 758.7134 779.0066 803.1169 824.2189 869.8309 881.0390 894.5717 899.9980 903.7330 932.5852 950.6095 974.4713 985.4942 990.4982 995.8819 1001.4843 1041.0856 1042.5721 1056.3107 1077.0794 1106.9926 1113.5374 1150.7283 1169.6547 1189.4229 1194.1959 1198.8096 1202.9506 1213.5898 1235.4663 1254.6271 1259.7042 1272.2069 1300.3264 1316.2452 1320.7494 1341.6667 1350.1768 1360.7188 1375.8338 1379.6379 1383.4579 1400.5698 1439.3515 1453.1982 1453.4781 1455.3365 1475.7857 1582.5913 1601.4076 1621.3035 1641.9778 1674.1553 2959.5578 2970.7138 2975.9452 3004.7635 3009.5348 3022.7365 3023.3276 3097.6133 3106.9508 3118.3147 3137.0868 3149.1367 3150.5870 3169.6086 3529.1181 3594.1038 6.1949 5.0913 4.7700 4.7514 1.1254 4.7636 4.7056 4.7797 5.0037 5.9169 6.1717 5.0047 4.0291 4.1870 4.0440 4.7154 1.5923 2.4559 3.5450 4.9274 5.9896 3.9988 1.1806 3.1026 4.4057 5.2006 4.0005 5.4104 3.8689 3.9971 4.5502 3.9743 4.6770 5.6464 1.8400 2.9846 2.8792 3.2526 2.2884 4.7724 5.6854 4.7372 4.1450 1.4842 2.8447 4.1469 4.4537 2.0544 1.3966 2.1249 1.7613 2.1155 2.6439 1.6921 2.1538 1.7774 1.6332 1.7571 1.2554 1.0938 1.2364 2.2105 2.3394 1.2362 1.2141 2.0232 1.4183 2.1860 1.7097 1.3503 1.4184 1.4626 1.7448 1.6040 1.7970 1.8476 1.6704 1.2410 5.2035 1.0932 1.1819 2.1290 1.0548 3.1701 8.7344 7.9835 8.1344 9.6522 6.5582 1.0761 1.0837 1.0676 1.0376 1.0833 1.0872 1.0945 1.0950 1.0868 1.0893 1.1024 1.0904 1.0973 1.0979 1.0657 1.0662 0.0024 0.0039 0.0063 0.0122 0.0032 0.0190 0.0280 0.0409 0.0719 0.1212 0.1360 0.1378 0.1508 0.1698 0.2034 0.2670 0.1155 0.1880 0.2907 0.4259 0.5859 0.4747 0.1480 0.4395 0.6641 0.8180 0.6742 0.9852 0.7281 0.7957 0.9518 0.8844 1.1468 1.5026 0.5800 0.9615 0.9765 1.1629 0.8696 1.9102 2.5344 2.1665 1.9543 0.7083 1.3689 2.1249 2.3713 1.1494 0.7991 1.2283 1.0292 1.2501 1.6884 1.0836 1.4159 1.2148 1.1792 1.2837 0.9794 0.8817 1.0306 1.8573 1.9808 1.0540 1.0535 1.8195 1.3154 2.0438 1.6304 1.3452 1.4478 1.5032 1.8505 1.7228 1.9603 2.0606 1.8733 1.3995 6.0139 1.3344 1.4706 2.6500 1.3163 4.0678 12.8890 12.0628 12.5981 15.3324 10.8299 5.5533 5.6348 5.5705 5.5195 5.7808 5.8528 5.8941 6.1901 6.1812 6.2407 6.3919 6.3710 6.4173 6.4984 7.8205 8.1145 1.1013 0.7655 2.9089 1.5952 0.5147 1.2127 1.1032 4.8702 3.2390 5.3084 1.1046 0.3121 0.5090 5.6677 12.4878 3.9372 91.2707 24.8233 5.6996 12.5337 9.3647 7.7891 143.0292 2.5207 10.6688 8.5603 0.2580 9.7258 3.5636 7.3073 2.4249 7.5494 8.1912 4.6691 23.2601 24.6391 17.4700 47.0178 22.6814 20.8972 35.1525 66.2493 45.8000 8.3014 14.7649 60.3898 21.9517 17.3446 3.9840 51.1853 36.0128 29.9132 14.0374 13.6635 21.4769 13.4186 17.8097 4.6449 68.9346 3.2309 39.6600 126.9177 277.7025 23.7205 37.1054 63.6769 15.3477 99.8916 2.6585 30.9077 38.9653 8.6531 8.2393 0.3164 4.8674 27.5160 16.3031 42.9834 3.6383 32.7899 24.0252 8.4750 12.9482 2.1604 151.9742 13.0293 10.3990 225.0578 5.4763 24.2072 29.5313 28.6692 2.3356 3.3564 11.1854 10.5570 7.0568 20.1050 12.0259 10.8943 8.1894 24.3531 14.4502 16.4401 40.9422 8 8 8 8 8 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 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