Gaussian 09 GINC-KIMIK2072 CBGUSER 000100771 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,13,7,14,15,16,17,9,6,8,4,10,12,5,11,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39OOOC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;;s4;s1;s2s5;s3s9s11;s8;s8;s8;s10s14;s10s15;s7;s13;s18;s19;s6;s7;s7;s9;s13;s13;s14;s15;s16;s17;s18;s19;s2;s3;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16884.inp" -scrdir="/scratch/" chk=000100771.chk nprocshared=4 mem=3GB #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 000100771 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 16 16 16 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 5 10 11 34 12 35 6 7 9 6 11 22 18 23 24 13 14 15 12 25 16 17 12 19 26 27 16 28 17 29 30 31 20 32 21 33 36 37 38 39 1.3849 1.361 1.3634 0.9731 1.3622 0.973 1.3949 1.4914 1.3948 1.3839 1.3835 1.0869 1.5068 1.0978 1.0981 1.4912 1.3949 1.3949 1.395 1.0875 1.3948 1.3949 1.3948 1.5069 1.0978 1.0982 1.3948 1.0868 1.3948 1.0868 1.0866 1.0865 1.3378 1.0874 1.3378 1.0875 1.0845 1.0844 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 12 6 6 7 1 1 6 4 4 5 4 4 4 18 18 23 13 13 14 4 4 12 1 1 16 2 2 5 3 3 9 8 8 8 19 19 26 8 8 16 8 8 17 10 10 14 10 10 15 7 7 20 13 13 21 18 18 36 19 19 38 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 10 34 35 7 9 9 6 11 11 5 22 22 18 23 24 23 24 24 14 15 15 12 25 25 16 17 17 5 12 12 9 11 11 19 26 27 26 27 27 16 28 28 17 29 29 14 30 30 15 31 31 20 32 32 21 33 33 36 37 37 38 39 39 117.704 108.3246 108.3147 119.9986 120.0025 119.9989 118.585 119.7922 121.6227 119.1845 119.9634 120.8493 113.0474 109.7964 109.5552 108.3922 110.7301 105.0006 120.0056 119.9887 120.0057 119.9945 120.3925 119.6129 119.9665 120.0388 119.9947 120.812 119.9967 119.1911 119.4203 120.575 120.0046 113.0491 109.8001 109.548 108.3869 110.7265 105.0122 119.9888 120.7549 119.2563 119.9984 120.7183 119.283 120.0126 120.3169 119.6705 119.9998 121.6339 118.3569 124.197 117.3412 118.4546 124.2063 117.3398 118.4467 120.4456 121.5097 118.0447 120.4409 121.509 118.05 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 34 34 35 35 7 7 9 9 6 6 6 9 9 9 6 6 7 7 1 1 11 11 1 1 6 6 4 4 23 23 24 24 14 14 14 15 15 15 13 13 15 15 13 13 14 14 4 4 25 25 1 1 17 17 1 1 16 16 2 2 5 5 8 8 26 26 27 27 8 8 28 28 8 8 29 29 7 7 32 32 13 13 33 33 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 5 5 10 10 11 11 12 12 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 11 11 11 11 18 18 18 18 18 18 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 12 12 12 12 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 6 11 16 17 5 12 9 11 5 22 5 22 18 23 24 18 23 24 12 25 12 25 4 22 4 22 2 12 2 12 20 32 20 32 20 32 19 26 27 19 26 27 16 28 16 28 17 29 17 29 3 11 3 11 14 30 14 30 15 31 15 31 3 9 3 9 21 33 21 33 21 33 10 30 10 30 10 31 10 31 36 37 36 37 38 39 38 39 -59.9015 120.0003 135.0055 -44.9461 0.0193 179.8623 179.9433 0.0462 179.9742 0.5718 -0.0031 -179.4056 89.9986 -148.8321 -34.0114 -90.024 31.1452 145.966 0.0086 -179.8912 -179.9687 0.1314 179.8949 -0.7081 -0.005 179.392 -0.047 -179.8912 179.8518 0.0075 -117.5612 63.4334 120.4783 -58.527 5.8023 -173.203 -90.0496 31.1166 145.9493 90.0008 -148.833 -34.0003 -179.9482 0.14 0.0013 -179.9104 179.955 0.1286 0.0054 -179.821 -179.9037 -0.0061 -0.0031 179.8946 -179.9417 -0.0178 0.0099 179.9338 179.9485 -1.1867 -0.0032 178.8617 0.049 -179.8475 179.8946 -0.0019 -117.5453 63.4483 120.4922 -58.5142 5.8072 -173.1992 -0.009 -179.9334 179.9041 -0.0203 -0.0045 -178.9062 179.8244 0.9227 -179.5234 0.5955 -0.5284 179.5906 -179.5174 0.5756 -0.5212 179.5718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11422 LenP2D= 36095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.35D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00143 0.00276 0.00574 0.01438 0.01608 0.01624 0.01670 0.01760 0.01933 0.02059 0.02121 0.02156 0.02159 0.02160 0.02164 0.02168 0.02170 0.02177 0.02189 0.02191 0.02197 0.02235 0.02240 0.02308 0.02381 0.02610 0.02795 0.02917 0.02923 0.02999 0.03803 0.04828 0.04887 0.06371 0.06470 0.10173 0.10211 0.13447 0.13460 0.15081 0.15395 0.15930 0.15979 0.15992 0.16000 0.16001 0.16003 0.16005 0.16010 0.16042 0.16115 0.16283 0.17451 0.20921 0.21410 0.21774 0.21943 0.22064 0.22531 0.23273 0.23512 0.23698 0.24062 0.24551 0.24705 0.25025 0.25231 0.25461 0.26342 0.29248 0.31561 0.32121 0.33312 0.33832 0.33890 0.33919 0.33945 0.34211 0.35101 0.35118 0.35157 0.35178 0.35187 0.35231 0.35305 0.35364 0.35453 0.35470 0.35530 0.36070 0.41816 0.42426 0.42887 0.43155 0.45665 0.46382 0.46573 0.46787 0.46977 0.47230 0.47490 0.49074 0.50466 0.51784 0.52209 0.52732 0.53044 0.54292 0.57904 0.60093 RFO step: Lambda=-1.29658774D-08. 1 2 0.00063941 0.00000038 0.00000024 0.00000002 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 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 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 2.69279 2.69084 2.65872 1.87498 2.64278 1.87725 2.68157 2.89328 2.67776 2.66148 2.66296 2.06808 2.86769 2.09473 2.09462 2.89152 2.67930 2.68120 2.66288 2.06822 2.66436 2.66991 2.67207 2.86930 2.09554 2.09505 2.66727 2.07249 2.66636 2.07142 2.06761 2.06782 2.56403 2.08034 2.56387 2.08014 2.07065 2.07411 2.07060 2.07410 2.11035 1.89979 1.90240 2.09576 2.09080 2.09609 2.18758 1.97865 2.11387 2.08115 2.09876 2.10327 1.98662 1.89298 1.91581 1.90617 1.90006 1.85783 2.10993 2.11011 2.06288 2.10153 2.11365 2.06800 2.02251 2.14807 2.11085 2.15004 2.04586 2.08727 2.09890 2.09262 2.09166 1.98768 1.89491 1.91729 1.90490 1.89820 1.85631 2.11636 2.08654 2.08027 2.11964 2.08020 2.08334 2.08054 2.08104 2.12160 2.07608 2.10202 2.10508 2.18105 2.01743 2.08470 2.18074 2.01788 2.08456 2.12392 2.12077 2.03849 2.12324 2.12143 2.03851 -0.72446 2.50114 2.66352 -0.54129 0.02909 -3.11693 -3.13544 0.01040 3.11226 -0.03108 0.00594 -3.13739 0.79215 2.91766 -1.34233 -2.38483 -0.25932 1.76388 0.00427 -3.14073 -3.10204 0.03615 -3.06640 0.07693 -0.01490 3.12843 -0.07106 3.07505 -3.13262 0.01350 -2.15549 0.98977 2.00951 -1.12842 -0.01236 3.13290 -2.37958 -0.25359 1.76969 0.78689 2.91289 -1.34702 -3.11835 0.02921 -0.00098 -3.13660 3.11359 -0.02661 -0.00377 3.13921 3.14011 -0.00573 0.00183 3.13918 3.08051 -0.06546 0.00069 3.13790 -3.08055 0.05835 -0.00528 3.13362 -0.00302 -3.14038 3.13431 -0.00305 -2.17951 0.96693 1.98321 -1.15353 -0.03513 3.11131 0.00250 -3.13461 3.13814 0.00104 0.00687 -3.13203 -3.13612 0.00817 -3.12606 0.01172 0.01174 -3.13367 -3.12327 0.01360 0.01330 -3.13301 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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-0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00005 -0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00039 -0.00036 0.00030 0.00033 0.00022 0.00014 0.00010 0.00008 0.00000 0.00005 -0.00005 0.00000 -0.00015 -0.00013 -0.00012 -0.00009 -0.00008 -0.00007 0.00003 -0.00003 -0.00002 -0.00008 0.00006 0.00001 0.00003 -0.00003 -0.00010 -0.00001 -0.00007 0.00001 0.00177 0.00169 0.00186 0.00177 0.00170 0.00162 -0.00033 -0.00031 -0.00034 -0.00033 -0.00031 -0.00034 -0.00004 0.00000 -0.00004 0.00001 0.00002 0.00005 0.00002 0.00005 -0.00001 0.00001 0.00005 0.00007 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00008 -0.00001 -0.00006 0.00006 0.00005 -0.00001 -0.00003 0.00010 0.00007 0.00007 0.00005 0.00008 0.00006 0.00003 0.00004 -0.00001 0.00000 0.00001 0.00005 -0.00002 0.00002 -0.00012 -0.00040 -0.00004 -0.00031 -0.00001 0.00001 0.00002 0.00003 2.69279 2.69093 2.65868 1.87498 2.64276 1.87725 2.68152 2.89340 2.67779 2.66149 2.66296 2.06807 2.86764 2.09471 2.09461 2.89150 2.67934 2.68115 2.66287 2.06822 2.66437 2.66986 2.67208 2.86928 2.09554 2.09505 2.66724 2.07249 2.66640 2.07142 2.06761 2.06781 2.56404 2.08033 2.56386 2.08015 2.07064 2.07410 2.07060 2.07409 2.11033 1.89979 1.90246 2.09586 2.09082 2.09597 2.18758 1.97864 2.11388 2.08113 2.09874 2.10331 1.98654 1.89290 1.91578 1.90627 1.90011 1.85789 2.10986 2.11019 2.06289 2.10153 2.11362 2.06803 2.02246 2.14809 2.11088 2.15002 2.04587 2.08729 2.09894 2.09261 2.09163 1.98770 1.89492 1.91726 1.90490 1.89822 1.85630 2.11636 2.08653 2.08027 2.11964 2.08023 2.08331 2.08052 2.08105 2.12161 2.07606 2.10207 2.10504 2.18102 2.01748 2.08468 2.18078 2.01785 2.08454 2.12393 2.12074 2.03851 2.12321 2.12145 2.03852 -0.72484 2.50079 2.66383 -0.54096 0.02931 -3.11679 -3.13534 0.01048 3.11226 -0.03102 0.00589 -3.13739 0.79200 2.91753 -1.34245 -2.38492 -0.25940 1.76381 0.00430 -3.14076 -3.10206 0.03607 -3.06634 0.07694 -0.01488 3.12841 -0.07116 3.07504 -3.13269 0.01351 -2.15372 0.99146 2.01136 -1.12665 -0.01066 3.13452 -2.37991 -0.25390 1.76935 0.78656 2.91258 -1.34736 -3.11839 0.02922 -0.00102 -3.13660 3.11361 -0.02656 -0.00375 3.13926 3.14010 -0.00572 0.00188 3.13924 3.08053 -0.06545 0.00068 3.13788 -3.08059 0.05827 -0.00529 3.13356 -0.00296 -3.14034 3.13430 -0.00308 -2.17942 0.96700 1.98328 -1.15349 -0.03505 3.11137 0.00253 -3.13457 3.13813 0.00103 0.00687 -3.13198 -3.13614 0.00820 -3.12618 0.01133 0.01170 -3.13398 -3.12328 0.01361 0.01332 -3.13298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.004071 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.827722e-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 1 1 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 5 10 11 34 12 35 6 7 9 6 11 22 18 23 24 13 14 15 12 25 16 17 12 19 26 27 16 28 17 29 30 31 20 32 21 33 36 37 38 39 1.425 1.4239 1.4069 0.9922 1.3985 0.9934 1.419 1.5311 1.417 1.4084 1.4092 1.0944 1.5175 1.1085 1.1084 1.5301 1.4178 1.4188 1.4091 1.0945 1.4099 1.4129 1.414 1.5184 1.1089 1.1087 1.4115 1.0967 1.411 1.0961 1.0941 1.0942 1.3568 1.1009 1.3567 1.1008 1.0957 1.0976 1.0957 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 11 12 6 6 7 1 1 6 4 4 5 4 4 4 18 18 23 13 13 14 4 4 12 1 1 16 2 2 5 3 3 9 8 8 8 19 19 26 8 8 16 8 8 17 10 10 14 10 10 15 7 7 20 13 13 21 18 18 36 19 19 38 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 10 34 35 7 9 9 6 11 11 5 22 22 18 23 24 23 24 24 14 15 15 12 25 25 16 17 17 5 12 12 9 11 11 19 26 27 26 27 27 16 28 28 17 29 29 14 30 30 15 31 31 20 32 32 21 33 33 36 37 37 38 39 39 120.9141 108.8499 108.9997 120.0782 119.7938 120.0971 125.3391 113.3685 121.1156 119.2414 120.2503 120.5083 113.825 108.4599 109.7681 109.2153 108.8654 106.4459 120.8902 120.9005 118.1945 120.4086 121.1033 118.4878 115.8811 123.0756 120.9427 123.1882 117.2193 119.592 120.2582 119.8983 119.8431 113.8858 108.5701 109.8525 109.1428 108.759 106.3589 121.2585 119.55 119.1906 121.4463 119.1868 119.3669 119.2064 119.2345 121.5585 118.9505 120.437 120.6123 124.9647 115.5904 119.4445 124.9471 115.616 119.4364 121.6917 121.5109 116.797 121.6525 121.549 116.798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 5 5 34 34 35 35 7 7 9 9 6 6 6 9 9 9 6 6 7 7 1 1 11 11 1 1 6 6 4 4 23 23 24 24 14 14 14 15 15 15 13 13 15 15 13 13 14 14 4 4 25 25 1 1 17 17 1 1 16 16 2 2 5 5 8 8 26 26 27 27 8 8 28 28 8 8 29 29 7 7 32 32 13 13 33 1 1 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 5 5 10 10 11 11 12 12 6 6 6 6 7 7 7 7 7 7 9 9 9 9 6 6 6 6 11 11 11 11 18 18 18 18 18 18 13 13 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 12 12 12 12 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 6 11 16 17 5 12 9 11 5 22 5 22 18 23 24 18 23 24 12 25 12 25 4 22 4 22 2 12 2 12 20 32 20 32 20 32 19 26 27 19 26 27 16 28 16 28 17 29 17 29 3 11 3 11 14 30 14 30 15 31 15 31 3 9 3 9 21 33 21 33 21 33 10 30 10 30 10 31 10 31 36 37 36 37 38 39 38 -41.5084 143.305 152.6087 -31.0137 1.6665 -178.5869 -179.6474 0.5961 178.3191 -1.7805 0.3404 -179.7592 45.3868 167.1695 -76.9096 -136.6407 -14.858 101.0629 0.2445 -179.9505 -177.7337 2.0713 -175.6919 4.408 -0.8538 179.2461 -4.0716 176.1876 -179.4858 0.7734 -123.5004 56.7096 115.1363 -64.6537 -0.7081 179.5019 -136.3402 -14.5295 101.3956 45.0855 166.8961 -77.1787 -178.6684 1.6738 -0.0564 -179.7142 178.3958 -1.5246 -0.216 179.8636 179.9151 -0.3283 0.1051 179.8617 176.5005 -3.7507 0.0394 179.7882 -176.5025 3.3433 -0.3026 179.5432 -0.1731 -179.9306 179.583 -0.1745 -124.877 55.4008 113.6297 -66.0926 -2.0129 178.2648 0.1431 -179.5997 179.8021 0.0594 0.3935 -179.452 -179.6862 0.4682 -179.1101 0.6717 0.6724 -179.5458 -178.9504 0.7794 0.762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,7,14,15,16,17,9,6,8,4,10,12,5,11,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39OOOC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;;s4;s1;s2s5;s3s9s11;s8;s8;s8;s10s14;s10s15;s7;s13;s18;s19;s6;s7;s7;s9;s13;s13;s14;s15;s16;s17;s18;s19;s2;s3;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.770088 0.000000 4.789215 2.769385 0.000000 3.654950 4.153148 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0.12984 0.48542 0.13468 0.51790 0.26240 0.51848 0.26155 0.51774 0.26140 0.51842 0.26042 -2.4883 -0.2890 -0.2669 2.5192 -127.2864 -119.5898 -117.7634 0.7939 0.4174 -1.4820 -5.7399 1.9567 3.7831 0.7939 0.4174 -1.4820 -21.3113 -43.4837 -5.6292 15.7921 -7.5896 -16.4358 -17.9395 -7.3638 6.9124 -6.1078 -7449.9257 -2749.1398 -697.6612 90.8174 14.5718 -138.2746 32.7371 7.6304 5.3648 -1545.3453 -1248.9597 -547.1824 -9.8524 47.3061 2.9095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,7,14,15,16,17,9,6,8,4,10,12,5,11,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39OOOC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;;s4;s1;s2s5;s3s9s11;s8;s8;s8;s10s14;s10s15;s7;s13;s18;s19;s6;s7;s7;s9;s13;s13;s14;s15;s16;s17;s18;s19;s2;s3;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.749044 0.000000 4.800619 2.754899 0.000000 3.783522 4.235905 3.730972 0.000000 1.424963 2.477051 3.717749 2.439212 0.000000 2.517090 3.759110 4.233894 1.419028 1.408394 0.000000 5.071115 5.766169 4.988998 1.531059 3.844796 2.556469 0.000000 4.255831 6.700320 8.693030 6.710145 5.189581 5.396316 7.379342 0.000000 4.228630 3.705188 2.434647 1.417009 2.811106 2.453524 2.554985 7.649802 0.000000 1.423931 4.008349 6.025293 4.472162 2.478500 3.088362 5.524682 2.835208 5.188870 0.000000 2.368385 1.406932 2.434457 2.830027 1.409179 2.453689 4.360580 6.357511 2.442971 3.615762 0.000000 3.684495 2.408056 1.398500 2.452539 2.439902 2.835398 3.853225 7.502302 1.409136 4.849200 1.413997 0.000000 5.784851 8.187105 10.168262 8.083641 6.697527 6.817115 8.618041 1.530126 9.073773 4.365114 7.863250 8.980755 0.000000 3.702623 6.227846 8.438945 6.683005 4.878968 5.279993 7.486123 1.417823 7.557315 2.433553 6.018501 7.277441 2.564970 0.000000 3.760687 6.006931 7.722535 5.693842 4.389631 4.493385 6.360663 1.418830 6.601592 2.432478 5.518618 6.531514 2.565966 2.433963 0.000000 2.401691 4.951510 7.195993 5.684331 3.679461 4.268648 6.651613 2.465618 6.441973 1.409917 4.764457 6.062488 3.868667 1.411457 2.820919 0.000000 2.493916 4.667977 6.333355 4.472033 2.997173 3.240187 5.345561 2.468349 5.279947 1.412858 4.110252 5.136118 3.870446 2.825184 1.410975 2.456123 0.000000 5.401951 6.560928 6.128266 2.554223 4.390519 3.031991 1.517517 6.768258 3.748836 5.464571 5.182372 4.920136 7.831430 7.120607 5.710405 6.548958 4.968694 0.000000 6.586320 9.016222 10.704141 8.233422 7.262811 7.102680 8.515385 2.555033 9.338229 5.180806 8.494402 9.457889 1.518367 3.755677 3.046358 4.929515 4.410249 7.504503 0.000000 6.042876 7.576772 7.355056 3.661401 5.240746 3.860027 2.550245 6.805723 4.956491 5.903726 6.216987 6.096585 7.712863 7.178819 5.924267 6.778194 5.424486 1.356825 7.220502 0.000000 7.616055 9.881754 11.461456 9.044269 8.202010 8.013783 9.263749 3.670342 10.110196 6.230794 9.365179 10.258815 2.550734 4.968232 3.895807 6.116023 5.275140 8.141841 1.356742 7.880274 0.000000 2.797977 4.651394 5.328256 2.185405 2.178572 1.094379 2.764092 4.789780 3.447246 2.904758 3.444877 3.929763 6.131334 4.741916 3.979393 3.918023 2.946398 2.778886 6.302329 3.259797 7.261465 0.000000 5.914915 6.198798 4.922023 2.155840 4.589815 3.443260 1.108481 8.345017 2.615033 6.454098 4.829913 4.019423 9.573140 8.499539 7.248778 7.644784 6.214864 2.153796 9.433023 3.224258 10.098591 3.810010 0.000000 5.379359 6.209361 5.500554 2.172716 4.254867 2.977433 1.108427 7.740298 3.150880 5.872912 4.830458 4.382716 8.976885 7.707715 6.873226 6.845015 5.885779 2.149241 8.887524 2.654262 9.730826 3.028926 1.775680 0.000000 5.321432 4.564552 2.647320 2.192722 3.905356 3.453290 2.777622 8.670999 1.094454 6.270352 3.425110 2.157476 10.066147 8.627226 7.576394 7.529923 6.289367 4.057843 10.250843 5.286558 10.967768 4.363796 2.385128 3.342681 0.000000 6.219163 8.710418 10.808275 8.712549 7.244352 7.393649 9.243212 2.156779 9.728458 4.837175 8.436326 9.610084 1.108911 2.632006 3.449938 4.038273 4.619368 8.510560 2.153925 8.295483 3.215486 6.664944 10.247615 9.492542 10.746033 0.000000 6.224800 8.405553 10.462118 8.673354 7.170128 7.424579 9.300470 2.173148 9.556979 4.842316 8.217210 9.358218 1.108652 3.163831 2.991772 4.405271 4.281835 8.532738 2.148774 8.526842 2.653069 6.849699 10.205646 9.745973 10.547368 1.775196 0.000000 4.569217 7.044624 9.355011 7.647405 5.814800 6.235369 8.423226 2.178704 8.526332 3.424534 6.926018 8.216773 2.767840 1.096714 3.431021 2.169084 3.921873 8.066651 4.047789 8.024314 5.276349 5.666294 9.462282 8.558911 9.601873 2.381538 3.336845 0.000000 4.656378 6.697876 8.182865 6.060053 5.076687 5.022506 6.575802 2.175195 6.975118 3.425305 6.143747 7.016089 2.762364 3.427883 1.096147 3.917063 2.170099 5.733305 2.782550 5.927584 3.292651 4.504877 7.382606 7.186227 7.869627 3.807316 3.032807 4.338191 0.000000 2.587511 4.911354 7.259453 6.024576 3.927886 4.642028 7.050775 3.463435 6.683950 2.166056 4.874704 6.202300 4.755746 2.192222 3.914870 1.094133 3.439010 7.135656 5.874971 7.363332 7.101665 4.391652 8.042570 7.120483 7.769225 4.738195 5.280378 2.519104 5.010985 0.000000 2.756329 4.411256 5.685713 3.841541 2.743791 2.841287 4.718994 3.459366 4.566320 2.181725 3.698618 4.512369 4.746775 3.919409 2.181894 3.446982 1.094243 4.353486 5.082889 5.021876 5.775762 2.766031 5.471430 5.421423 5.509071 5.587529 5.083559 5.016096 2.505792 4.339002 0.000000 5.474394 6.514354 6.098612 2.870668 4.481732 3.285537 2.226644 6.585451 3.886600 5.437301 5.198698 4.949361 7.595003 7.108190 5.385610 6.617766 4.703868 1.100870 7.227876 2.126365 7.723407 3.137302 2.598282 3.114149 4.194064 8.385557 8.187101 8.113910 5.245804 7.319866 3.931821 0.000000 6.529617 9.076041 10.626824 7.865352 7.109630 6.775054 7.998650 2.863160 9.069741 5.177472 8.421486 9.318810 2.227622 3.885888 3.278413 4.943866 4.481223 6.945835 1.100762 6.500747 2.126114 5.866930 8.946230 8.272729 9.955372 2.607600 3.113905 4.184438 3.117521 5.841264 5.132241 6.791898 0.000000 2.233630 0.992194 3.737584 4.679006 2.510589 3.910948 6.190558 6.019384 4.406120 3.400551 1.966200 3.234276 7.490777 5.443949 5.481542 4.174532 4.223527 6.841433 8.431326 7.744848 9.339833 4.631000 6.756806 6.590684 5.354972 7.951025 7.687282 6.202091 6.264203 4.082581 4.185543 6.800468 8.538021 0.000000 4.683985 2.218240 0.993400 4.413713 3.846053 4.651338 5.782283 8.631870 3.250337 5.946842 2.443622 1.961438 10.110227 8.296256 7.743970 7.031816 6.364769 6.855392 10.772962 8.052779 11.545512 5.726795 5.818979 6.274463 3.610507 10.718506 10.335442 9.167726 8.266375 7.025165 5.813160 6.794223 10.772341 3.199158 0.000000 6.590642 8.286333 8.204029 4.558368 5.921942 4.608203 3.547730 6.677258 5.851264 6.230993 6.968202 6.935972 7.395016 7.230696 5.815111 7.038330 5.565262 2.145627 6.707854 1.095738 7.242490 3.897971 4.146516 3.747439 6.201045 8.005274 8.201104 8.052555 5.653510 7.728658 5.204008 2.473802 5.962280 8.387158 8.870160 0.000000 6.308932 7.893093 7.672089 3.978218 5.547961 4.168142 2.817034 7.246057 5.268872 6.254183 6.535584 6.416677 8.171014 7.450756 6.519470 6.996261 5.991444 2.145309 7.730954 1.097573 8.499142 3.535112 3.524743 2.460064 5.578425 8.632662 9.061778 8.208816 6.652039 7.450398 5.715440 3.114120 6.922894 8.048273 8.372778 1.868072 0.000000 8.327449 10.593931 11.987418 9.362826 8.783226 8.438157 9.411373 4.565926 10.482367 6.977420 9.969093 10.761252 3.548036 5.860746 4.641224 6.951139 5.951161 8.171275 2.145127 7.797008 1.095713 7.637896 10.203653 9.870114 11.275686 4.139027 3.746227 6.190147 3.928572 7.943745 6.337029 7.743711 2.472880 10.115754 12.148559 7.037065 8.428727 0.000000 7.940017 10.046345 11.716913 9.582938 8.585589 8.539400 9.918159 3.993014 10.550187 6.564782 9.654952 10.587138 2.817828 5.286050 4.217796 6.447237 5.596747 8.848236 2.145621 8.710619 1.097565 7.883610 10.719616 10.454542 11.418253 3.510643 2.459250 5.569424 3.585915 7.430844 6.077346 8.345510 3.114146 9.476794 11.732155 8.107605 9.381887 1.868054 0.000000 0.4307483 0.1564493 0.1236705 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= 237 237 238 238 238 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11199 LenP2D= 35195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.53D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -920.720533605737 -920.818783313551 -0.098249707814 -921.026319470893 -0.207536157343 -920.547144885466 0.479174585427 -921.051378509105 -0.504233623639 -921.101168755639 -0.049790246534 -921.101696848544 -0.000528092905 -921.101715958075 -0.000019109531 -921.101720880162 -0.000004922087 -921.101677644984 0.000043235178 -921.101681006229 -0.000003361245 -921.101680125938 0.000000880291 -921.101681242299 -0.000001116361 -921.101681254911 -0.000000012612 -921.101681255480 -0.000000000569 -921.101681255590 -0.000000000111 -921.101681255617 -0.000000000027 -921.101681256 17 9.180225681172e+02 -5.268510598490e+03 1.868731821519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. -9.78956405e-01 -1.13685098e-01 -1.05024506e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 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 0.024706739 -0.040374170 -0.019643109 0.015347962 -0.024524310 0.018424032 0.020146032 0.000584025 0.013656273 0.001694675 0.002684256 -0.001603830 -0.001813825 0.020725015 -0.005110703 -0.000466639 0.012003898 -0.005806460 0.004039123 0.011958307 -0.006608370 -0.011198985 0.001104332 0.000789364 0.005988992 0.001547921 0.004658095 -0.027971916 0.009935909 0.008751669 -0.004771445 0.008827347 -0.007466004 -0.001479545 0.012561372 -0.005562462 -0.014542604 -0.000898831 0.003472038 0.002294938 -0.002426299 -0.005496740 0.006587198 -0.000419537 0.004104397 0.002780017 -0.004973812 -0.015157243 0.000218483 0.001992344 0.015440962 0.007459277 -0.003943583 -0.001946935 0.000054382 -0.007871936 -0.003619807 -0.009723925 0.007448613 -0.000234499 -0.002941273 0.009625277 0.007028395 -0.004879958 0.000071155 -0.002212249 0.007523771 0.001511599 0.000942532 -0.005316041 0.002969727 -0.003247489 0.004633844 0.000710848 0.002100520 -0.004140271 -0.003596450 -0.005547505 -0.001519653 0.002818774 0.006155767 -0.005325424 -0.000317809 -0.003179369 -0.002588085 0.001834836 0.005188526 0.004312747 -0.001847319 -0.004720615 0.007438140 0.000251199 0.001433808 0.004558388 -0.002709779 0.007665713 0.002636107 0.000593430 -0.008883060 -0.012619688 -0.012088573 -0.005833229 0.001529044 -0.018613396 0.006028841 -0.005472782 0.005189709 0.003507255 -0.004387857 0.000947026 -0.007226675 -0.001737099 0.007952474 0.001349293 -0.001052843 -0.001243591 0.008408875 0.040374170 0.009082476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -921.126994069964 -921.127011653636 -0.000017583671 -921.127011353485 0.000000300151 -921.127011743414 -0.000000389929 -921.127011755883 -0.000000012469 -921.127011758075 -0.000000002192 -921.127011758181 -0.000000000106 -921.127011758163 0.000000000017 -921.127011758160 0.000000000004 -921.127011758 9 9.165048391435e+02 -5.182826509344e+03 1.826874174466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815049 -18.802426 -18.788114 -9.975088 -9.971856 -9.967980 -9.967274 -9.920322 -9.918288 -9.914815 -9.914483 -9.914035 -9.912630 -9.912249 -9.910642 -9.908978 -9.905724 -9.903861 -9.901449 -9.897626 -9.894149 -0.997942 -0.979294 -0.959317 -0.792538 -0.781270 -0.733725 -0.724381 -0.694881 -0.686925 -0.676613 -0.669920 -0.624152 -0.618306 -0.581312 -0.564113 -0.554724 -0.533009 -0.508845 -0.503177 -0.499424 -0.489970 -0.471767 -0.442087 -0.437104 -0.435982 -0.417753 -0.407045 -0.397958 -0.393251 -0.389235 -0.387545 -0.383549 -0.377906 -0.371213 -0.361811 -0.353430 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0.597128 0.611434 0.622741 0.625954 0.631498 0.645734 0.651902 0.662818 0.673814 0.700095 0.714250 0.717673 0.722526 0.761434 0.764577 0.771104 0.800550 0.823157 0.833804 0.842486 0.863093 0.872497 0.887977 0.895017 0.916797 0.929171 0.946841 0.960516 0.964255 0.971543 0.980918 0.989900 1.002890 1.016806 1.019742 1.037539 1.051402 1.063801 1.067978 1.084067 1.101370 1.127539 1.131554 1.143103 1.180911 1.188597 1.193887 1.203953 1.242511 1.288263 1.303560 1.324678 1.368424 1.373396 1.393616 1.429264 1.471756 1.710246 1.754517 1.815109 22.262717 22.299817 22.427099 22.433648 22.519919 22.550126 22.572053 22.576287 22.614382 22.648820 22.655470 22.659724 22.684548 22.688827 22.706993 22.720210 22.774254 22.789805 41.510742 41.526751 41.569629 29.115988 29.117326 29.117012 15.957127 15.955385 15.955356 15.953874 15.955991 15.956255 15.954101 15.954830 15.954564 15.957157 15.954534 15.956419 15.957103 15.956310 15.953280 15.953762 15.957031 15.957011 2.466359 2.571378 2.698218 1.550237 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1.982937 1.884268 2.035873 1.789522 1.925232 1.771007 1.876761 1.806004 1.691417 2.006333 1.876840 1.841944 1.895593 2.261405 1.851996 2.093955 1.839236 1.903507 1.930429 2.038703 2.270319 1.855271 2.029187 2.201771 2.213824 2.187783 2.812860 2.520412 2.481783 2.686081 2.705971 2.628183 2.639322 2.768433 2.350148 2.473379 2.160908 2.108712 2.328874 2.234611 2.201738 1.931889 2.363808 2.495849 2.374530 2.370698 2.644926 2.832726 2.911058 2.914217 2.723874 2.935449 2.887920 2.811929 2.710453 2.959679 2.889388 2.952566 2.984642 3.014550 2.818186 2.923344 2.887317 2.847429 2.747952 2.958720 2.693992 2.707718 2.745820 2.785915 2.836420 2.808146 2.840277 2.661841 2.651208 2.733845 2.838617 2.803810 2.670308 2.768150 2.766479 2.818592 2.824041 2.814071 2.872841 2.925761 5.032374 5.096778 5.478381 57.407054 57.407467 57.394060 57.393616 57.408842 57.413990 57.408322 57.407800 57.404216 57.404717 57.396598 57.397078 57.385751 57.386335 57.396468 57.400752 57.382942 57.385240 105.845634 105.844830 105.839406 9.165048391435D+02 PT9656.800S 2017-07-25T07:11:38.000+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 O O O 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 -0.325385 -0.442414 -0.419439 0.674975 0.258026 -0.581492 -0.659773 0.541959 -0.582057 0.320543 -0.087272 0.212869 -0.654038 -0.396288 -0.406046 -0.383615 -0.345066 -0.032204 -0.029474 -0.586154 -0.585736 0.266870 0.218802 0.211323 0.263834 0.217847 0.212514 0.244032 0.242412 0.256805 0.255493 0.233581 0.231664 0.391310 0.379905 0.219695 0.219971 0.220862 0.221161 0.00000 -9.96798 -9.96727 -9.92032 -9.91829 -9.91481 -9.91448 -9.91403 -9.91263 -9.91225 -9.91064 -9.90898 -9.90572 -9.90386 -9.90145 -9.89763 -9.89415 -0.99794 -0.97929 -0.95932 -0.79254 -0.78127 -0.73373 -0.72438 -0.69488 -0.68692 -0.67661 -0.66992 -0.62415 -0.61831 -0.58131 -0.56411 -0.55472 -0.53301 -0.50885 -0.50318 -0.49942 -0.48997 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81505 -18.80243 -18.78811 -9.97509 -9.97186 -9.96798 -9.96727 -9.92032 -9.91829 -9.91481 -9.91448 -9.91403 -9.91263 -9.91225 -9.91064 -9.90898 -9.90572 -9.90386 -9.90145 -9.89763 -9.89415 -0.99794 -0.97929 -0.95932 -0.79254 -0.78127 -0.73373 -0.72438 -0.69488 -0.68692 -0.67661 -0.66992 -0.62415 -0.61831 -0.58131 -0.56411 -0.55472 -0.53301 -0.50885 -0.50318 -0.49942 -0.48997 -0.47177 -0.44209 -0.43710 -0.43598 -0.41775 -0.40704 -0.39796 -0.39325 -0.38923 -0.38755 -0.38355 -0.37791 -0.37121 -0.36181 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0.23221 0.51196 0.22064 0.51469 0.25443 0.51439 0.25343 0.46846 0.13727 0.47333 0.14233 0.51276 0.27227 0.51263 0.26788 0.51263 0.27042 0.51262 0.26831 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 O O O 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 -0.362313 -0.464753 -0.441295 0.623011 0.311831 -0.532808 -0.633861 0.500050 -0.633808 0.348578 -0.114555 0.242012 -0.622443 -0.432462 -0.361880 -0.385787 -0.350985 -0.026964 -0.025565 -0.587041 -0.587728 0.281022 0.218818 0.225444 0.257881 0.215302 0.224607 0.234730 0.245540 0.255856 0.267399 0.230882 0.232181 0.394270 0.384341 0.214973 0.219492 0.216950 0.219078 0.00000 -1.19979868e+00 3.94842141e-02 -1.18817415e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0496 0.1004 -0.3020 3.0661 -128.1935 -116.1301 -121.6965 3.3707 -1.6304 1.6019 -6.1868 5.8766 0.3102 3.3707 -1.6304 1.6019 -60.5943 -55.8907 -8.4481 7.7595 -4.8183 -6.2847 -13.7410 -7.1437 -9.1715 -13.1002 -8696.9494 -2811.4049 -566.8796 216.0100 11.4640 -117.4361 -27.5739 95.7740 -13.7185 -1731.0325 -1427.7965 -524.8840 23.4330 54.6513 37.3678 0 -921.1270118 4.121E-9 1.211E-5 -4.5997466,4.3691137,0.2306329,2.5059965,-1.2121562,1.1909532 C01 [X(C18H18O3)] -1.1997987 0.0394842 -0.1188174 @ 0.000016059 -0.000001280 -0.000020373 -0.000001956 0.000009980 -0.000000280 -0.000015174 -0.000001142 -0.000010008 -0.000047095 -0.000022755 -0.000022375 0.000005123 -0.000005349 0.000007809 0.000009724 0.000007682 0.000009327 0.000003341 0.000040938 0.000002563 0.000011694 0.000026569 0.000045090 0.000010394 -0.000007769 0.000006068 -0.000018977 0.000018422 0.000031721 -0.000004354 -0.000009028 -0.000011753 0.000020652 0.000011946 0.000004367 -0.000000331 0.000005928 -0.000015456 0.000013555 -0.000014829 -0.000013442 -0.000026989 -0.000008005 -0.000015026 -0.000014279 -0.000003310 -0.000008210 0.000025041 -0.000009234 -0.000022108 0.000007964 -0.000016645 0.000005042 -0.000006114 -0.000009941 0.000009048 -0.000014944 -0.000007492 -0.000003678 0.000003184 -0.000005458 0.000002527 0.000004864 0.000003810 -0.000002414 -0.000000500 -0.000009151 0.000002813 0.000002236 0.000003385 0.000004211 -0.000000971 0.000002875 -0.000004634 0.000000993 -0.000002488 0.000002721 0.000001956 -0.000005859 0.000000313 -0.000000719 0.000001715 -0.000001173 0.000004209 -0.000003137 0.000002626 -0.000000800 0.000003167 -0.000002448 -0.000007151 -0.000002845 0.000003174 0.000005045 0.000010408 0.000003531 -0.000000330 0.000000072 0.000002559 0.000000960 -0.000000270 -0.000008398 0.000006764 -0.000001822 -0.000004395 -0.000000254 0.000000565 0.000005247 0.000003671 0.000006580 0.000008321 0.000002032 -0.000003055 0.000004023 0.000001478 -0.000003176 0.000003070 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,7,14,15,16,17,9,6,8,4,10,12,5,11,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39OOOC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;;s4;s1;s2s5;s3s9s11;s8;s8;s8;s10s14;s10s15;s7;s13;s18;s19;s6;s7;s7;s9;s13;s13;s14;s15;s16;s17;s18;s19;s2;s3;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000100771 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.19079999999985 0 1 AuxInfo=1/0/N:21,20,19,18,13,7,14,15,16,17,9,6,8,4,10,12,5,11,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39OOOC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;;s4;s1;s2s5;s3s9s11;s8;s8;s8;s10s14;s10s15;s7;s13;s18;s19;s6;s7;s7;s9;s13;s13;s14;s15;s16;s17;s18;s19;s2;s3;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4143.inp" -scrdir="/scratch/" chk=000100771-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 000100771 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 16 16 16 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000097 0.000020 0.066983 0.016288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.784344e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1518.3204849015 246 576 246 75 75 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 39 39 39 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,7,14,15,16,17,9,6,8,4,10,12,5,11,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39OOOC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;;s4;s1;s2s5;s3s9s11;s8;s8;s8;s10s14;s10s15;s7;s13;s18;s19;s6;s7;s7;s9;s13;s13;s14;s15;s16;s17;s18;s19;s2;s3;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.749045 0.000000 4.800619 2.754898 0.000000 3.783523 4.235905 3.730971 0.000000 1.424963 2.477051 3.717749 2.439213 0.000000 2.517091 3.759110 4.233893 1.419028 1.408395 0.000000 5.071115 5.766169 4.988997 1.531059 3.844796 2.556468 0.000000 4.255831 6.700320 8.693029 6.710145 5.189581 5.396316 7.379342 0.000000 4.228630 3.705187 2.434647 1.417008 2.811106 2.453524 2.554984 7.649801 0.000000 1.423931 4.008349 6.025293 4.472163 2.478500 3.088362 5.524682 2.835207 5.188870 0.000000 2.368385 1.406933 2.434458 2.830027 1.409179 2.453689 4.360579 6.357510 2.442970 3.615762 0.000000 3.684494 2.408056 1.398500 2.452539 2.439902 2.835398 3.853225 7.502301 1.409137 4.849199 1.413996 0.000000 5.784850 8.187105 10.168262 8.083641 6.697527 6.817115 8.618040 1.530126 9.073772 4.365113 7.863249 8.980755 0.000000 3.702622 6.227847 8.438945 6.683006 4.878968 5.279993 7.486123 1.417823 7.557315 2.433553 6.018500 7.277441 2.564969 0.000000 3.760687 6.006931 7.722534 5.693842 4.389631 4.493385 6.360662 1.418831 6.601591 2.432478 5.518617 6.531514 2.565966 2.433963 0.000000 2.401690 4.951510 7.195993 5.684332 3.679461 4.268648 6.651612 2.465618 6.441972 1.409917 4.764457 6.062487 3.868667 1.411457 2.820920 0.000000 2.493917 4.667977 6.333355 4.472033 2.997173 3.240187 5.345561 2.468349 5.279946 1.412858 4.110251 5.136118 3.870446 2.825184 1.410975 2.456124 0.000000 5.401951 6.560928 6.128265 2.554222 4.390519 3.031990 1.517516 6.768258 3.748835 5.464571 5.182371 4.920136 7.831430 7.120607 5.710405 6.548958 4.968694 0.000000 6.586320 9.016222 10.704141 8.233422 7.262811 7.102681 8.515385 2.555034 9.338228 5.180806 8.494402 9.457889 1.518368 3.755678 3.046359 4.929516 4.410249 7.504503 0.000000 6.042876 7.576772 7.355056 3.661402 5.240746 3.860027 2.550245 6.805722 4.956491 5.903727 6.216986 6.096585 7.712863 7.178819 5.924266 6.778194 5.424486 1.356825 7.220502 0.000000 7.616055 9.881754 11.461456 9.044270 8.202011 8.013783 9.263749 3.670342 10.110195 6.230794 9.365178 10.258815 2.550734 4.968232 3.895807 6.116023 5.275140 8.141841 1.356742 7.880273 0.000000 2.797977 4.651394 5.328256 2.185406 2.178573 1.094379 2.764092 4.789780 3.447246 2.904758 3.444876 3.929763 6.131334 4.741916 3.979392 3.918023 2.946398 2.778886 6.302329 3.259798 7.261465 0.000000 5.914915 6.198798 4.922022 2.155840 4.589815 3.443259 1.108482 8.345017 2.615033 6.454098 4.829912 4.019423 9.573140 8.499540 7.248778 7.644784 6.214864 2.153796 9.433023 3.224259 10.098591 3.810011 0.000000 5.379359 6.209361 5.500553 2.172717 4.254868 2.977433 1.108427 7.740297 3.150881 5.872912 4.830458 4.382717 8.976884 7.707715 6.873225 6.845015 5.885779 2.149241 8.887525 2.654263 9.730826 3.028926 1.775681 0.000000 5.321433 4.564553 2.647320 2.192722 3.905356 3.453290 2.777622 8.670999 1.094455 6.270353 3.425111 2.157477 10.066147 8.627227 7.576394 7.529923 6.289367 4.057843 10.250844 5.286558 10.967768 4.363797 2.385128 3.342682 0.000000 6.219162 8.710418 10.808275 8.712549 7.244352 7.393650 9.243212 2.156779 9.728458 4.837175 8.436326 9.610084 1.108911 2.632006 3.449938 4.038273 4.619368 8.510559 2.153925 8.295482 3.215486 6.664944 10.247615 9.492542 10.746033 0.000000 6.224800 8.405553 10.462117 8.673354 7.170128 7.424579 9.300470 2.173148 9.556978 4.842315 8.217209 9.358217 1.108652 3.163831 2.991772 4.405271 4.281835 8.532738 2.148775 8.526842 2.653069 6.849698 10.205646 9.745973 10.547368 1.775195 0.000000 4.569216 7.044624 9.355011 7.647405 5.814799 6.235369 8.423226 2.178703 8.526331 3.424534 6.926017 8.216772 2.767839 1.096714 3.431021 2.169084 3.921873 8.066650 4.047789 8.024314 5.276348 5.666293 9.462282 8.558911 9.601873 2.381539 3.336845 0.000000 4.656378 6.697876 8.182865 6.060054 5.076687 5.022506 6.575802 2.175196 6.975117 3.425305 6.143747 7.016089 2.762364 3.427883 1.096147 3.917064 2.170100 5.733305 2.782550 5.927584 3.292651 4.504877 7.382606 7.186228 7.869628 3.807316 3.032806 4.338191 0.000000 2.587511 4.911355 7.259453 6.024576 3.927885 4.642029 7.050775 3.463434 6.683949 2.166055 4.874704 6.202300 4.755745 2.192222 3.914870 1.094132 3.439010 7.135656 5.874971 7.363332 7.101665 4.391651 8.042570 7.120483 7.769226 4.738195 5.280378 2.519103 5.010985 0.000000 2.756330 4.411256 5.685713 3.841542 2.743792 2.841287 4.718994 3.459366 4.566320 2.181725 3.698617 4.512369 4.746774 3.919409 2.181893 3.446982 1.094243 4.353486 5.082889 5.021877 5.775762 2.766032 5.471430 5.421424 5.509071 5.587529 5.083558 5.016096 2.505792 4.339002 0.000000 5.474395 6.514354 6.098612 2.870668 4.481733 3.285536 2.226644 6.585451 3.886600 5.437302 5.198698 4.949361 7.595003 7.108190 5.385609 6.617766 4.703868 1.100871 7.227876 2.126365 7.723408 3.137303 2.598282 3.114149 4.194064 8.385557 8.187101 8.113910 5.245804 7.319867 3.931822 0.000000 6.529617 9.076041 10.626824 7.865352 7.109631 6.775054 7.998649 2.863160 9.069741 5.177472 8.421485 9.318810 2.227622 3.885888 3.278413 4.943866 4.481223 6.945835 1.100762 6.500746 2.126114 5.866930 8.946230 8.272729 9.955372 2.607600 3.113905 4.184438 3.117521 5.841264 5.132241 6.791897 0.000000 2.233630 0.992195 3.737584 4.679007 2.510589 3.910948 6.190558 6.019383 4.406120 3.400551 1.966200 3.234275 7.490776 5.443949 5.481542 4.174532 4.223526 6.841433 8.431326 7.744848 9.339833 4.631000 6.756806 6.590684 5.354973 7.951025 7.687282 6.202091 6.264203 4.082582 4.185543 6.800468 8.538021 0.000000 4.683985 2.218239 0.993400 4.413713 3.846053 4.651338 5.782283 8.631870 3.250337 5.946841 2.443622 1.961438 10.110226 8.296256 7.743970 7.031816 6.364769 6.855392 10.772962 8.052779 11.545512 5.726795 5.818979 6.274464 3.610507 10.718506 10.335441 9.167726 8.266375 7.025165 5.813159 6.794223 10.772341 3.199158 0.000000 6.590642 8.286334 8.204029 4.558369 5.921943 4.608202 3.547730 6.677258 5.851263 6.230993 6.968201 6.935972 7.395016 7.230697 5.815111 7.038330 5.565262 2.145627 6.707854 1.095738 7.242490 3.897971 4.146516 3.747440 6.201045 8.005274 8.201103 8.052555 5.653510 7.728658 5.204008 2.473802 5.962280 8.387158 8.870160 0.000000 6.308932 7.893093 7.672089 3.978218 5.547961 4.168142 2.817034 7.246056 5.268871 6.254183 6.535584 6.416677 8.171013 7.450755 6.519469 6.996260 5.991444 2.145308 7.730953 1.097573 8.499142 3.535112 3.524744 2.460064 5.578425 8.632661 9.061777 8.208815 6.652039 7.450397 5.715441 3.114120 6.922893 8.048273 8.372778 1.868073 0.000000 8.327449 10.593931 11.987418 9.362826 8.783226 8.438157 9.411372 4.565926 10.482366 6.977420 9.969093 10.761251 3.548037 5.860746 4.641224 6.951140 5.951161 8.171275 2.145127 7.797007 1.095713 7.637896 10.203653 9.870113 11.275687 4.139026 3.746227 6.190147 3.928571 7.943744 6.337029 7.743711 2.472880 10.115754 12.148559 7.037064 8.428727 0.000000 7.940017 10.046346 11.716913 9.582938 8.585589 8.539400 9.918158 3.993015 10.550187 6.564782 9.654951 10.587138 2.817829 5.286051 4.217796 6.447238 5.596747 8.848236 2.145621 8.710618 1.097565 7.883610 10.719616 10.454542 11.418253 3.510643 2.459251 5.569425 3.585914 7.430844 6.077346 8.345510 3.114146 9.476794 11.732155 8.107605 9.381886 1.868054 0.000000 C18H18O3 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 0 264.19079999999985 AuxInfo=1/0/N:21,20,19,18,13,7,14,15,16,17,9,6,8,4,10,12,5,11,3,2,1/E:(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39OOOC3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s4;;s4;s1;s2s5;s3s9s11;s8;s8;s8;s10s14;s10s15;s7;s13;s18;s19;s6;s7;s7;s9;s13;s13;s14;s15;s16;s17;s18;s19;s2;s3;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4307483 0.1564493 0.1236705 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= 13203 NPrTT= 67656 LenC2= 11199 LenP2D= 35195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.53D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -920.782377726918 -920.860739638978 -0.078361912060 -921.049259030082 -0.188519391104 -920.533861076270 0.515397953812 -921.072530408495 -0.538669332225 -921.126292466333 -0.053762057838 -921.126947774994 -0.000655308661 -921.126966795668 -0.000019020673 -921.126974121497 -0.000007325829 -921.127011614296 -0.000037492799 -921.127015567390 -0.000003953094 -921.127014303128 0.000001264262 -921.127015834838 -0.000001531710 -921.127015845713 -0.000000010876 -921.127015846351 -0.000000000638 -921.127015846374 -0.000000000023 -921.127015846391 -0.000000000017 -921.127015846 17 9.165047906602e+02 -5.182826439157e+03 1.826874147749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 5.00D+02 1.05D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.04D+02 1.98D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.77D-01 6.34D-02. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.99D-04 1.24D-03. 78 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.78D-08 1.69D-05. 11 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.36D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.15D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 560 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.015 19.253 208.701 8.781 -7.851 146.624 465.515 41.981 378.990 38.402 -27.032 288.901 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4576.700S 2017-07-25T07:31:49.000+02:00 -18.81505 -18.80243 -18.78812 -9.97509 -9.97185 -9.96798 -9.96727 -9.92032 -9.91829 -9.91482 -9.91448 -9.91404 -9.91263 -9.91225 -9.91064 -9.90898 -9.90572 -9.90386 -9.90145 -9.89763 -9.89415 -0.99794 -0.97929 -0.95932 -0.79254 -0.78127 -0.73372 -0.72438 -0.69488 -0.68692 -0.67661 -0.66992 -0.62415 -0.61831 -0.58131 -0.56411 -0.55472 -0.53301 -0.50885 -0.50318 -0.49942 -0.48997 -0.47177 -0.44209 -0.43710 -0.43598 -0.41775 -0.40705 -0.39796 -0.39325 -0.38923 -0.38755 -0.38355 -0.37791 -0.37121 -0.36181 -0.35343 -0.34096 -0.33041 -0.32841 -0.32342 -0.31969 -0.31597 -0.30890 -0.30624 -0.30421 -0.30072 -0.29674 -0.26977 -0.23675 -0.23366 -0.22926 -0.21954 -0.19327 -0.18543 -0.05048 -0.04412 -0.03216 -0.02755 -0.02299 -0.01874 0.01200 0.06687 0.08271 0.08825 0.09325 0.10166 0.10563 0.10805 0.11050 0.11693 0.12168 0.12339 0.12696 0.14137 0.14474 0.14738 0.15089 0.15286 0.15734 0.15950 0.16354 0.16923 0.17652 0.18056 0.19541 0.19728 0.20729 0.21700 0.22370 0.22463 0.23489 0.24127 0.25174 0.25536 0.26943 0.27548 0.28003 0.28082 0.28863 0.29428 0.29699 0.30095 0.31192 0.31339 0.31984 0.32540 0.32951 0.33673 0.33724 0.34819 0.34907 0.35692 0.35990 0.36565 0.37058 0.37243 0.38015 0.38365 0.38562 0.38912 0.39743 0.40397 0.40938 0.41176 0.41360 0.42031 0.42747 0.43053 0.43325 0.44059 0.44637 0.46473 0.47500 0.48443 0.48796 0.50379 0.51671 0.52162 0.53125 0.53835 0.55068 0.56219 0.57711 0.58791 0.59713 0.61143 0.62275 0.62596 0.63150 0.64574 0.65191 0.66282 0.67382 0.70010 0.71425 0.71768 0.72254 0.76144 0.76458 0.77110 0.80056 0.82315 0.83381 0.84249 0.86309 0.87250 0.88798 0.89502 0.91679 0.92916 0.94684 0.96051 0.96425 0.97154 0.98092 0.98990 1.00289 1.01681 1.01974 1.03753 1.05141 1.06380 1.06797 1.08406 1.10137 1.12753 1.13156 1.14310 1.18091 1.18860 1.19389 1.20395 1.24250 1.28826 1.30356 1.32468 1.36843 1.37339 1.39362 1.42927 1.47175 1.71025 1.75452 1.81511 22.26272 22.29982 22.42710 22.43365 22.51992 22.55013 22.57205 22.57629 22.61438 22.64882 22.65547 22.65973 22.68455 22.68883 22.70699 22.72021 22.77425 22.78980 41.51074 41.52675 41.56963 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 O O O 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 -0.362303 -0.464755 -0.441291 0.623004 0.311794 -0.532745 -0.633807 0.500157 -0.633776 0.348469 -0.114568 0.241961 -0.622465 -0.432482 -0.361928 -0.385772 -0.350911 -0.027002 -0.025568 -0.587038 -0.587718 0.281035 0.218804 0.225440 0.257869 0.215307 0.224597 0.234734 0.245551 0.255849 0.267387 0.230904 0.232179 0.394276 0.384339 0.214970 0.219485 0.216944 0.219076 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 C C C C C C C C C C C C C C C C C C -0.362303 -0.070479 -0.056953 0.623004 0.311794 -0.251710 -0.189563 0.500157 -0.375907 0.348469 -0.114568 0.241961 -0.182561 -0.197749 -0.116376 -0.129923 -0.083524 0.203902 0.206610 -0.152583 -0.151698 0.00000 1.19710069e+00 -9.89230197e-03 1.48668671e-01 2.80014552e+02 1.92526391e+01 2.08700834e+02 8.78054340e+00 -7.85107311e+00 1.46623514e+02 -3.7771 -0.0004 0.0004 0.0005 2.0021 5.1871 14.4145 26.2389 29.2081 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3870 26.1732 29.2063 35.5023 54.7142 66.7590 77.7634 104.6716 122.9439 155.8942 193.2406 201.4758 223.8433 241.0394 259.8531 269.8090 295.6325 350.6199 358.6239 373.7839 387.1425 389.3307 413.5327 440.9465 458.8477 477.6996 485.4158 516.7420 528.7838 548.2813 578.8473 587.7008 615.9200 635.5800 651.6618 684.1734 706.4825 721.3913 767.7405 784.4994 811.7978 833.3960 842.0866 856.0285 874.5265 906.7138 911.6962 925.6458 934.2607 947.3831 948.5630 954.7215 972.0914 974.8757 992.8724 1007.4382 1013.0634 1015.0247 1105.7638 1107.1186 1116.6448 1118.1210 1162.3593 1168.5511 1183.3137 1197.0136 1207.1212 1212.0516 1215.7325 1222.8825 1268.1600 1279.7376 1285.3720 1291.4831 1302.2755 1309.5750 1349.8558 1378.7602 1409.2648 1411.7260 1424.6673 1424.8100 1454.6239 1455.7839 1462.3660 1492.0522 1502.8017 1590.7440 1612.1011 1621.2388 1630.7173 1654.8545 1655.3731 2966.1901 2969.5111 3016.7431 3020.4405 3082.0495 3083.5100 3095.2815 3097.1281 3126.9333 3133.9189 3153.4138 3159.2862 3162.4640 3166.6428 3195.2777 3196.1281 3530.2982 3547.5099 4.7565 3.7822 3.3767 4.1863 3.7992 3.5340 2.9993 2.8334 4.3144 4.3733 3.5714 4.8141 4.1484 4.0605 4.4127 5.2915 4.6994 4.4908 4.5334 3.0442 2.6745 2.5581 2.9376 1.1412 3.4550 1.1118 3.2959 2.6982 3.8741 2.8256 4.5741 2.5662 3.7297 3.7992 3.3250 3.1085 3.7781 3.2041 4.0797 4.3400 2.6730 1.2613 2.0489 1.4997 1.3871 1.4381 1.4930 2.4012 2.1013 1.3887 1.3848 1.3708 1.3732 3.6472 3.7493 2.6429 1.1925 1.1515 1.5642 1.8774 1.6186 1.9540 1.5953 1.4337 1.3203 1.6546 2.3406 1.3534 1.6695 1.9727 1.6324 1.3729 1.3250 1.2575 1.7389 1.3944 2.5268 5.1904 4.8832 3.0235 1.2213 1.1982 1.1066 1.1362 3.2880 2.5542 4.1454 7.2715 6.5179 6.8290 7.4938 4.6975 4.7078 1.0592 1.0593 1.1000 1.1002 1.0649 1.0629 1.0887 1.0909 1.0895 1.0890 1.0917 1.0924 1.0948 1.0957 1.1143 1.1143 1.0651 1.0649 0.0006 0.0015 0.0017 0.0031 0.0067 0.0093 0.0107 0.0183 0.0384 0.0626 0.0786 0.1151 0.1225 0.1390 0.1756 0.2270 0.2420 0.3253 0.3435 0.2506 0.2362 0.2285 0.2960 0.1307 0.4286 0.1495 0.4576 0.4245 0.6382 0.5005 0.9030 0.5222 0.8336 0.9042 0.8319 0.8573 1.1110 0.9824 1.4168 1.5737 1.0379 0.5161 0.8560 0.6475 0.6251 0.6966 0.7312 1.2122 1.0806 0.7344 0.7341 0.7362 0.7645 2.0423 2.1777 1.5804 0.7211 0.6990 1.1269 1.3558 1.1891 1.4393 1.2699 1.1535 1.0893 1.3968 2.0095 1.1715 1.4539 1.7381 1.5467 1.3247 1.2898 1.2358 1.7375 1.4090 2.7127 5.8134 5.7140 3.5502 1.4604 1.4331 1.3796 1.4187 4.1428 3.3502 5.5159 10.8411 9.9802 10.5755 11.7411 7.5794 7.6008 5.4907 5.5033 5.8983 5.9135 5.9598 5.9543 6.1458 6.1652 6.2767 6.3019 6.3960 6.4241 6.4509 6.4734 6.7031 6.7068 7.8212 7.8960 0.1927 0.3427 0.3340 0.1071 0.0354 0.0475 0.0566 0.5462 0.4297 0.9863 0.8529 1.9056 4.9923 0.6835 0.6369 9.1573 8.2593 3.2352 10.4409 4.5315 1.8311 4.8743 1.3556 212.8304 3.7014 84.2302 11.4269 9.0050 5.2082 14.5668 6.0481 8.9417 17.5825 1.0439 9.1103 21.4913 2.1591 4.5175 0.7755 22.2488 25.1499 2.0416 52.2201 30.7911 2.2249 20.6645 12.4051 30.2897 10.1590 65.6550 73.2235 2.3181 0.9694 27.8051 96.9811 36.8203 14.1262 26.9743 8.1980 68.3776 6.0962 40.1502 454.4387 56.4461 12.0757 77.1514 105.1050 16.0953 2.4687 37.7622 77.2547 5.2309 21.8875 2.0865 36.5513 1.7593 141.3522 5.8044 1.2690 0.3983 4.3270 7.9351 25.7427 25.2686 30.3382 185.2967 134.3672 4.7384 144.7311 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