Gaussian 09 GINC-KIMIK2131 CBGUSER 000080420 EM64L-G09RevD.01 11-Jun-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 216.1479999999999 0 1 AuxInfo=1/0/N:10,8,6,4,5,16,17,7,14,15,9,12,13,11,3,2,1/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:37OO1OCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1s2;s11;s3s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5438.inp" -scrdir="/scratch/" chk=000080420.chk nprocshared=8 mem=31GB #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 000080420 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 9 11 11 13 37 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 31 32 12 13 14 15 16 33 17 34 17 35 36 1.421 1.362 1.2212 1.3629 0.9726 1.5302 1.5314 1.0971 1.0972 1.5281 1.0967 1.0966 1.5292 1.0973 1.0971 1.5221 1.0971 1.0973 1.5212 1.096 1.0961 1.0964 1.0964 1.0948 1.0944 1.0947 1.4847 1.3806 1.3813 1.395 1.3949 1.086 1.3948 1.0867 1.3947 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 13 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 1 1 1 7 7 28 8 8 8 30 30 31 1 1 2 11 11 13 3 3 12 12 12 16 13 13 17 14 14 17 15 15 16 1 3 4 4 4 4 4 4 5 5 5 5 5 5 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 11 37 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 30 31 32 31 32 32 2 12 12 13 14 14 12 15 15 16 33 33 17 34 34 17 35 35 16 36 36 116.0781 109.0644 113.4205 109.416 109.0507 109.0214 108.9604 106.756 111.222 109.3656 109.5969 109.7676 109.6149 107.1853 113.4298 108.8265 109.1638 109.0774 109.4035 106.7201 111.6621 110.2931 110.2327 109.4089 109.2166 105.8549 111.3693 109.758 109.8209 109.4418 109.1006 107.2565 108.8534 109.3893 109.4686 110.0224 110.0011 109.0914 110.9806 110.2364 111.0263 108.0971 108.3214 108.0736 125.9501 110.7871 123.2628 119.8742 118.0912 122.0346 121.8898 119.1288 118.9814 118.9753 122.6414 118.3768 120.0076 120.7954 119.1971 120.002 120.0162 119.9814 119.9991 120.0158 119.985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 37 37 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 2 2 11 11 14 14 11 11 13 13 3 3 12 12 12 12 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 11 11 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 28 29 2 12 12 15 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 13 14 13 14 3 15 3 15 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 179.9966 -59.7562 59.7279 -0.0074 -179.9379 -179.9741 -0.0493 -179.0434 59.5537 -57.677 58.9999 -62.403 -179.6337 -57.4302 -178.8332 63.9362 176.9591 55.3513 -60.7703 -60.8646 177.5276 61.406 55.2954 -66.3124 177.566 -178.2901 59.8334 -56.7004 -57.1223 -178.9987 64.4674 60.3539 -61.5225 -178.0563 -177.0555 61.5906 -56.0887 -55.5881 -176.942 65.3787 60.8071 -60.5468 -178.226 179.3603 59.5052 -60.7005 -58.255 -178.1101 61.6842 57.1849 -62.6702 177.1241 -60.1032 -179.8349 60.4334 61.4349 -58.2969 -178.0286 178.5094 58.7776 -60.9541 149.8842 -30.0596 -30.0485 150.0076 -0.0191 -179.944 179.9225 -0.0024 179.9481 -0.9957 0.0055 179.0618 -179.9277 0.0699 -0.0006 179.997 -0.0055 179.7809 -179.1023 0.684 0.0005 -179.9507 -179.9971 0.0517 0.0026 179.9538 -179.7838 0.1674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 222 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= 10153 NPrTT= 51138 LenC2= 8056 LenP2D= 25555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.89D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00298 0.00361 0.00374 0.00382 0.00474 0.00479 0.00711 0.01845 0.02081 0.02149 0.02157 0.02158 0.02159 0.02169 0.02200 0.02223 0.02251 0.02269 0.03463 0.03477 0.03528 0.03546 0.03717 0.04812 0.04814 0.04832 0.04860 0.04913 0.05333 0.05486 0.05536 0.05619 0.06084 0.08202 0.08391 0.08429 0.08436 0.08456 0.11016 0.12094 0.12246 0.12276 0.12283 0.12300 0.13664 0.15421 0.15979 0.15998 0.16002 0.16002 0.16020 0.16023 0.16179 0.20647 0.21785 0.21905 0.21919 0.21935 0.22042 0.22127 0.22681 0.22840 0.24581 0.24851 0.25376 0.28118 0.29331 0.29432 0.29564 0.29823 0.30087 0.30597 0.31559 0.33745 0.33986 0.33994 0.34004 0.34012 0.34034 0.34049 0.34067 0.34086 0.34111 0.34126 0.34202 0.34245 0.34271 0.34336 0.35016 0.35236 0.35265 0.35571 0.36174 0.41355 0.42963 0.43484 0.45903 0.47202 0.49457 0.50134 0.51323 0.52897 0.54342 0.95737 RFO step: Lambda=-3.15149192D-08. 1 2 3 0.00139151 0.00000311 0.00000000 0.00000105 0.00000005 0.00000005 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 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 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 2.81358 2.66925 2.36781 2.63741 1.87389 2.92017 2.92000 2.09780 2.09774 2.92303 2.09763 2.09760 2.92124 2.09809 2.09816 2.88922 2.09244 2.09254 2.91774 2.09636 2.09627 2.09089 2.09054 2.09099 2.08933 2.09093 2.81909 2.70066 2.68996 2.68249 2.65887 2.06455 2.65958 2.07539 2.67478 2.06795 2.07017 2.01048 1.92325 1.97543 1.90755 1.90714 1.90724 1.90784 1.85476 1.96988 1.90558 1.90583 1.91155 1.91234 1.85511 1.97737 1.90896 1.90837 1.90602 1.90523 1.85382 1.94795 1.91772 1.91674 1.90586 1.90679 1.86695 1.97181 1.90495 1.90532 1.91179 1.91194 1.85431 1.87273 1.89586 1.89593 1.95826 1.95774 1.88176 1.93701 1.94668 1.93733 1.88116 1.87767 1.88117 2.12208 1.93281 2.22829 2.12870 2.09516 2.05931 2.08201 2.10432 2.09684 2.12687 2.05104 2.10528 2.10481 2.08355 2.09483 2.08411 2.09778 2.10130 2.09442 2.08738 2.10138 3.13401 -1.02851 1.01392 -0.00734 3.13078 -3.13516 0.00189 3.13200 1.00175 -1.01975 1.00209 -1.12817 3.13353 -1.02081 3.13213 1.11063 3.13979 1.00910 -1.01414 -1.01331 3.13918 1.11594 1.00980 -1.12089 3.13905 3.13212 1.01528 -1.03373 -1.02418 -3.14101 1.09316 1.00433 -1.11250 3.12168 3.13753 1.00612 -1.01378 -1.01332 3.13845 1.11855 1.00653 -1.12488 3.13840 3.13255 1.05152 -1.06982 -1.02693 -3.10795 1.05389 1.00944 -1.07158 3.09026 -1.04302 -3.14089 1.04420 1.08455 -1.01332 -3.11141 3.11201 1.01414 -1.08395 3.08205 -0.06499 -0.06329 3.07286 -0.01207 3.13404 3.13485 -0.00222 -3.13329 0.00743 0.00308 -3.13939 -3.13710 0.00408 -0.00009 3.14110 -0.00158 3.13963 3.14091 -0.00106 0.00165 -3.14044 -3.13953 0.00156 -0.00083 3.14127 3.14115 0.00006 0.00007 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 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-0.00001 0.00012 -0.00001 -0.00010 0.00008 -0.00009 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00012 -0.00010 -0.00002 0.00010 -0.00007 0.00002 -0.00004 0.00002 -0.00001 -0.00003 0.00003 -0.00394 -0.00419 -0.00418 0.00055 0.00067 -0.00115 -0.00095 0.00073 0.00072 0.00069 0.00071 0.00070 0.00067 0.00070 0.00069 0.00066 0.00048 0.00050 0.00052 0.00050 0.00053 0.00055 0.00050 0.00052 0.00054 0.00089 0.00087 0.00091 0.00091 0.00089 0.00093 0.00091 0.00089 0.00093 0.00036 0.00035 0.00034 0.00032 0.00031 0.00030 0.00032 0.00031 0.00030 -0.00029 0.00001 -0.00012 -0.00030 0.00000 -0.00013 -0.00031 0.00000 -0.00014 0.00028 0.00029 0.00031 0.00030 0.00031 0.00033 0.00029 0.00029 0.00031 0.00292 0.00294 0.00305 0.00307 0.00008 -0.00012 0.00005 -0.00015 -0.00008 -0.00012 -0.00006 -0.00010 0.00001 0.00001 0.00021 0.00021 0.00021 0.00017 0.00025 0.00021 -0.00006 -0.00003 -0.00006 -0.00003 -0.00014 -0.00017 -0.00011 -0.00014 2.81374 2.66907 2.36781 2.63746 1.87387 2.92014 2.92000 2.09778 2.09773 2.92304 2.09761 2.09758 2.92121 2.09808 2.09814 2.88920 2.09242 2.09253 2.91771 2.09635 2.09626 2.09088 2.09048 2.09098 2.08932 2.09092 2.81911 2.70066 2.68988 2.68239 2.65891 2.06454 2.65966 2.07537 2.67469 2.06795 2.07016 2.01056 1.92321 1.97544 1.90756 1.90713 1.90725 1.90781 1.85476 1.96986 1.90561 1.90584 1.91155 1.91231 1.85512 1.97740 1.90892 1.90838 1.90601 1.90525 1.85381 1.94798 1.91769 1.91673 1.90587 1.90680 1.86694 1.97182 1.90497 1.90532 1.91178 1.91192 1.85431 1.87271 1.89567 1.89599 1.95814 1.95792 1.88183 1.93703 1.94667 1.93734 1.88115 1.87768 1.88116 2.12220 1.93279 2.22819 2.12878 2.09508 2.05932 2.08199 2.10431 2.09688 2.12684 2.05116 2.10518 2.10479 2.08364 2.09476 2.08413 2.09774 2.10131 2.09441 2.08736 2.10141 3.13007 -1.03271 1.00974 -0.00679 3.13145 -3.13631 0.00095 3.13273 1.00247 -1.01905 1.00279 -1.12747 3.13420 -1.02011 3.13282 1.11130 3.14027 1.00960 -1.01362 -1.01281 3.13971 1.11649 1.01030 -1.12037 3.13959 3.13300 1.01615 -1.03282 -1.02327 -3.14012 1.09410 1.00524 -1.11161 3.12261 3.13790 1.00647 -1.01344 -1.01300 3.13876 1.11885 1.00685 -1.12457 3.13870 3.13226 1.05153 -1.06994 -1.02723 -3.10795 1.05376 1.00914 -1.07159 3.09012 -1.04274 -3.14060 1.04451 1.08485 -1.01300 -3.11108 3.11230 1.01444 -1.08364 3.08496 -0.06204 -0.06024 3.07594 -0.01199 3.13392 3.13491 -0.00237 -3.13337 0.00731 0.00302 -3.13949 -3.13710 0.00409 0.00012 3.14131 -0.00137 3.13980 3.14116 -0.00085 0.00159 -3.14048 -3.13959 0.00153 -0.00098 3.14109 3.14104 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000009 0.006937 0.001392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.367312e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 9 11 11 13 37 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 31 32 12 13 14 15 16 33 17 34 17 35 36 1.4889 1.4125 1.253 1.3957 0.9916 1.5453 1.5452 1.1101 1.1101 1.5468 1.11 1.11 1.5459 1.1103 1.1103 1.5289 1.1073 1.1073 1.544 1.1093 1.1093 1.1065 1.1063 1.1065 1.1056 1.1065 1.4918 1.4291 1.4235 1.4195 1.407 1.0925 1.4074 1.0983 1.4154 1.0943 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 13 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 1 1 1 7 7 28 8 8 8 30 30 31 1 1 2 11 11 13 3 3 12 12 12 16 13 13 17 14 14 17 15 15 16 1 3 4 4 4 4 4 4 5 5 5 5 5 5 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 11 37 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 30 31 32 31 32 32 2 12 12 13 14 14 12 15 15 16 33 33 17 34 34 17 35 35 16 36 36 115.1919 110.1943 113.1838 109.2945 109.271 109.2768 109.311 106.2698 112.8656 109.1818 109.1962 109.5238 109.5691 106.2899 113.2949 109.3752 109.3417 109.2068 109.1618 106.2158 111.6094 109.8773 109.821 109.1975 109.2509 106.9686 112.9763 109.1456 109.1668 109.5375 109.5463 106.2442 107.2993 108.6246 108.629 112.1999 112.1703 107.8169 110.9825 111.5367 111.0008 107.7827 107.5825 107.7833 121.5863 110.7416 127.6717 121.9653 120.0441 117.9899 119.2902 120.5689 120.1404 121.8606 117.5158 120.6236 120.5967 119.3784 120.0249 119.4107 120.1939 120.3954 120.0015 119.5983 120.4002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 37 37 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 2 2 11 11 14 14 11 11 13 13 3 3 12 12 12 12 33 33 13 13 34 34 14 14 35 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 11 11 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 28 29 2 12 12 15 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 13 14 13 14 3 15 3 15 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 179.5654 -58.9296 58.0933 -0.4205 179.3802 -179.6317 0.1084 179.4502 57.3958 -58.4271 57.4153 -64.6392 179.5379 -58.488 179.4576 63.6347 179.8966 57.8171 -58.1062 -58.0586 179.8619 63.9386 57.8571 -64.2224 179.8543 179.457 58.1714 -59.2283 -58.6811 -179.9668 62.6336 57.5441 -63.7415 178.8588 179.7675 57.6466 -58.0853 -58.0592 179.82 64.0881 57.6699 -64.4509 179.8172 179.4819 60.2478 -61.2959 -58.8385 -178.0726 60.3837 57.8369 -61.3972 177.059 -59.7607 -179.9596 59.8283 62.1401 -58.0588 -178.2709 178.3051 58.1062 -62.1059 176.5882 -3.7235 -3.6262 176.0621 -0.6916 179.5672 179.6139 -0.1273 -179.5241 0.4259 0.1765 -179.8735 -179.7428 0.2338 -0.0049 179.9716 -0.0904 179.8875 179.9611 -0.061 0.0946 -179.9342 -179.8818 0.0894 -0.0477 179.9813 179.9744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1479999999999 AuxInfo=1/0/N:10,8,6,4,5,16,17,7,14,15,9,12,13,11,3,2,1/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:37OO1OCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1s2;s11;s3s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301997 0.000000 4.086196 2.717120 0.000000 4.918005 6.583884 8.821704 0.000000 3.758111 5.155314 7.502494 1.530227 0.000000 6.268471 7.691039 10.040320 1.531365 2.559201 0.000000 2.394572 4.214716 6.351189 2.523772 1.528069 3.905560 0.000000 7.475515 9.079942 11.343878 2.558470 3.927424 1.529188 5.081107 0.000000 1.420991 2.718843 5.028019 3.880708 2.523688 5.082475 1.522126 6.407016 0.000000 8.769167 10.193023 12.530432 3.899504 5.076428 2.519501 6.387759 1.521246 7.599525 0.000000 1.361972 1.221196 2.843152 6.164140 4.878925 7.433633 3.661113 8.716400 2.361297 9.949777 0.000000 2.344091 2.384273 2.398270 7.240217 6.098967 8.611429 4.722830 9.792998 3.662944 11.108104 1.484746 0.000000 3.570000 2.904795 1.362903 8.461683 7.263802 9.796301 5.943628 11.010722 4.783626 12.294171 2.480449 1.380615 0.000000 2.697583 3.542690 3.667112 7.201739 6.275709 8.659735 4.795436 9.699801 4.094534 11.098053 2.458402 1.381267 2.416000 0.000000 4.690206 4.277864 2.377898 9.531764 8.432538 10.927679 7.032797 12.066172 6.006519 13.404870 3.755899 2.391314 1.394978 2.789621 0.000000 4.065821 4.734210 4.152586 8.433358 7.598079 9.921679 6.093531 10.883259 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2.717018 5.260586 3.929557 2.544022 5.123855 1.528911 6.473217 0.000000 8.919748 10.284880 12.948307 3.960469 5.156067 2.576231 6.500626 1.544000 7.700060 0.000000 1.412507 1.252989 2.902139 6.294524 4.985105 7.562439 3.737895 8.868546 2.449958 10.137654 0.000000 2.390223 2.465790 2.437599 7.380219 6.210724 8.751444 4.809706 9.959040 3.761503 11.307252 1.491798 0.000000 3.737292 3.022997 1.395655 8.743645 7.507546 10.073559 6.167334 11.325573 4.993090 12.642207 2.554453 1.429129 0.000000 2.707449 3.709792 3.721537 7.292918 6.358882 8.767756 4.837454 9.814808 4.194663 11.251159 2.525482 1.423464 2.445021 0.000000 4.853290 4.436772 2.444996 9.814505 8.677534 11.209591 7.256505 12.385181 6.222474 13.757004 3.848447 2.468746 1.419515 2.810105 0.000000 4.112314 4.928794 4.233310 8.541948 7.699620 10.045849 6.162155 11.014278 5.598235 12.483598 3.829867 2.473930 2.837665 1.407011 2.444658 0.000000 5.004938 5.218464 3.731077 9.728799 8.763457 11.199920 7.257377 12.247762 6.475969 13.687522 4.345077 2.853566 2.455507 2.437022 1.407392 1.415432 0.000000 5.116756 6.905781 9.343922 1.110106 2.180341 2.180035 2.799381 2.811634 4.221704 4.249116 6.450745 7.418774 8.812941 7.188793 9.804276 8.369636 9.612385 0.000000 5.125612 6.896215 9.312193 1.110075 2.180013 2.180455 2.807453 2.810584 4.221105 4.251062 6.452705 7.431161 8.807244 7.234153 9.809217 8.420451 9.642162 1.776257 0.000000 4.133662 5.180758 7.863359 2.178814 1.110019 2.802468 2.184572 4.247236 2.779129 5.266123 5.147454 6.442564 7.677659 6.707619 8.895410 8.066812 9.067295 2.537674 3.094525 0.000000 4.134364 5.162328 7.818096 2.178988 1.110001 2.810780 2.185145 4.251759 2.770802 5.276078 5.141215 6.446412 7.661491 6.743955 8.890141 8.106698 9.086721 3.094888 2.530675 1.776362 0.000000 6.554723 7.716524 10.391274 2.181424 2.808885 1.110260 4.253606 2.179814 5.241686 2.803963 7.668510 8.923565 10.191787 9.055422 11.378669 10.366208 11.459255 3.096534 2.537997 3.123284 2.582650 0.000000 6.548589 7.726968 10.421236 2.181017 2.810637 1.110297 4.248824 2.179257 5.243591 2.800207 7.668083 8.913995 10.197681 9.019291 11.375035 10.324764 11.434311 2.535093 3.096546 2.575487 3.139642 1.775930 0.000000 2.651713 4.615279 6.816700 2.813726 2.187081 4.259435 1.107271 5.287046 2.162630 6.693190 3.985827 4.872845 6.243505 4.731873 7.234817 5.976227 7.125181 3.127532 2.588966 3.101809 2.545950 4.459920 4.792504 0.000000 2.644206 4.623843 6.858589 2.821167 2.186396 4.258329 1.107325 5.291252 2.163360 6.691112 3.984768 4.861603 6.255973 4.678408 7.235861 5.921930 7.098038 2.588376 3.153277 2.537067 3.101678 4.795703 4.444684 1.779858 0.000000 7.658097 9.338557 11.863947 2.806215 4.248847 2.178343 5.269497 1.109348 6.651538 2.181792 8.976863 9.984017 11.375703 9.733558 12.373352 10.876874 12.151391 2.578884 3.128258 4.440548 4.783371 3.093610 2.534129 5.455742 5.167210 0.000000 7.667383 9.333001 11.841234 2.809962 4.250382 2.178579 5.277245 1.109298 6.653365 2.181868 8.980971 9.996814 11.374533 9.771854 12.381154 10.921289 12.179750 3.136123 2.581849 4.780710 4.439912 2.532599 3.093380 5.170779 5.476138 1.774731 0.000000 2.119728 2.663608 5.293651 4.270755 2.826440 5.296507 2.200036 6.707059 1.106451 7.832925 2.705621 4.076296 5.184628 4.660218 6.464152 6.047105 6.828508 4.466742 4.803022 2.605317 3.143316 5.471453 5.180804 3.102461 2.542159 6.831392 7.056974 0.000000 2.119646 2.646927 5.232854 4.270177 2.834223 5.304963 2.199528 6.709423 1.106267 7.842329 2.699440 4.079191 5.160144 4.701403 6.452184 6.087224 6.844300 4.802714 4.453432 3.169541 2.605215 5.187845 5.492393 2.534260 3.102334 7.057229 6.825942 1.788047 0.000000 9.090175 10.325959 13.024300 4.282010 5.313575 2.842892 6.715504 2.198140 7.818412 1.106505 10.254212 11.469189 12.777884 11.480861 13.927225 12.740179 13.912545 4.469613 4.814202 5.189069 5.498332 3.166794 2.613582 7.077250 6.843576 2.548056 3.108311 7.794384 8.009852 0.000000 9.785424 11.261776 13.890667 4.780186 6.096390 3.539757 7.354913 2.204466 8.631810 1.105623 11.047963 12.160178 13.521026 12.012741 14.589280 13.196672 14.443742 4.937882 4.939207 6.257029 6.265039 3.820292 3.817009 7.470532 7.471200 2.529711 2.530120 8.804413 8.810424 1.787181 0.000000 9.098730 10.321660 13.004233 4.285056 5.315504 2.843687 6.722278 2.198348 7.820693 1.106475 10.258547 11.481086 12.777544 11.514174 13.934882 12.778955 13.938107 4.815191 4.476821 5.485445 5.201175 2.618546 3.162456 6.859241 7.081744 3.108402 2.548195 7.994764 7.806330 1.785587 1.787163 0.000000 2.279050 3.946223 4.590511 6.366242 5.565559 7.872374 4.021114 8.844804 3.674918 10.308351 2.694465 2.157956 3.425088 1.092513 3.902479 2.176999 3.433771 6.208348 6.277355 5.982771 6.041531 8.220651 8.167848 3.861377 3.770127 8.727512 8.781919 4.244665 4.313363 10.566956 11.032229 10.612810 0.000000 5.845776 5.125332 2.679282 10.837525 9.653552 12.205767 8.268240 13.414817 7.158583 14.764918 4.731037 3.459662 2.179627 3.908351 1.098251 3.440688 2.175716 10.852150 10.846284 9.835374 9.818701 12.340249 12.346189 8.265728 8.279259 13.423029 13.421921 7.341525 7.316155 14.916960 15.617060 14.916653 5.000701 0.000000 4.722870 5.865721 5.327607 8.707527 8.038888 10.241444 6.494477 11.081653 6.168848 12.587948 4.698932 3.461312 3.931965 2.173919 3.438234 1.094312 2.183659 8.444837 8.516903 8.464433 8.522777 10.631222 10.572931 6.220075 6.142680 10.871871 10.933927 6.674122 6.731850 12.887632 13.227038 12.940900 2.513898 4.347465 0.000000 6.068355 6.297625 4.611153 10.700193 9.790924 12.190813 8.269992 13.189877 7.547290 14.650823 5.440560 3.949021 3.444165 3.433764 2.168839 2.184684 1.095487 10.543633 10.577887 10.110575 10.133780 12.472816 12.443703 8.095465 8.064936 13.058969 13.091754 7.905366 7.923745 14.893507 15.376080 14.923056 4.347086 2.498010 2.523471 0.000000 5.265123 3.713021 0.991621 10.158600 8.788487 11.363723 7.618130 12.719906 6.251808 13.936741 3.886303 3.267923 1.971463 4.416033 2.477116 4.669803 3.878306 10.328863 10.291905 8.843454 8.792781 11.368946 11.403947 7.783413 7.830706 12.853308 12.825877 6.266160 6.200525 14.008179 14.881202 13.983608 5.372752 2.278321 5.747321 4.580363 0.000000 1.4699730 0.1118759 0.1044620 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= 196 197 197 197 198 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 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= 10153 NPrTT= 51138 LenC2= 7960 LenP2D= 25228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.11D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 195 195 196 196 196 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -769.725427931486 -769.755472651581 -0.030044720096 -769.995387137842 -0.239914486261 -769.032797916701 0.962589221142 -770.048867213994 -1.016069297294 -770.143473120502 -0.094605906508 -770.145712720801 -0.002239600299 -770.145884465828 -0.000171745027 -770.145920331733 -0.000035865904 -770.145821670344 0.000098661389 -770.145820873622 0.000000796722 -770.145821986977 -0.000001113355 -770.145822016342 -0.000000029366 -770.145822038808 -0.000000022465 -770.145822042552 -0.000000003744 -770.145822042609 -0.000000000058 -770.145822042588 0.000000000021 -770.145822043 17 7.675165889866e+02 -4.036504130067e+03 1.378941841085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283814. IVT= 153864 IEndB= 153864 NGot= 4160749568 MDV= 3915162615 LenX= 3915162615 LenY= 3915118074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.99370391e-01 8.40301738e-01 -3.55261242e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003171568 0.025092668 -0.006329493 0.012685326 -0.047930653 0.012327682 0.015678283 -0.021989675 -0.001519025 0.003133067 -0.002979867 0.000293699 -0.000150107 0.005458260 -0.000654702 -0.004556903 0.003226673 -0.001427805 -0.005296559 0.000392269 0.000228831 -0.001876539 -0.003858469 0.001044724 0.029913874 -0.008132978 0.002122654 0.005437868 0.002863368 -0.000350874 -0.033304740 0.025535614 -0.006636543 0.042292607 -0.016049742 0.005146653 -0.023822160 0.003924674 -0.002627177 -0.007769093 0.026256302 0.003113083 -0.012664249 0.009169245 -0.001798718 0.002359066 0.015950610 0.004840928 -0.009257626 0.003205671 -0.002459338 -0.001370230 0.006500511 0.004664196 -0.000976496 0.004004566 -0.007012732 0.000754519 -0.004237192 0.007021132 0.001175740 -0.006620033 -0.004490790 0.001190471 -0.006788988 -0.004591248 0.001624143 -0.003784461 0.007130724 -0.000401920 0.001476934 -0.006773649 -0.000018483 0.004696893 0.005405174 -0.001220805 0.006910562 0.004339264 -0.002466168 0.004156315 -0.006630457 0.000589687 -0.006074545 0.005514689 -0.000178779 -0.007726084 -0.002027436 0.001965526 -0.003532303 0.006101700 0.007557502 0.002875149 -0.001095726 0.001028725 -0.005801145 -0.004266279 0.006569846 -0.003683205 -0.000488942 -0.006298278 -0.004454238 -0.002801539 -0.000063973 0.005938447 0.001447314 -0.005466505 0.003152909 -0.000987490 -0.013625070 -0.007144060 -0.005772485 0.047930653 0.010581767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -770.163477891628 -770.163510404062 -0.000032512433 -770.163510066007 0.000000338055 -770.163510572309 -0.000000506303 -770.163510647342 -0.000000075033 -770.163510663979 -0.000000016637 -770.163510664107 -0.000000000128 -770.163510664142 -0.000000000035 -770.163510664186 -0.000000000044 -770.163510664 9 7.662619265406e+02 -3.993845362864e+03 1.358491385071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283814. IVT= 153864 IEndB= 153864 NGot= 4160749568 MDV= 3915162615 LenX= 3915162615 LenY= 3915118074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13240 0.85928 0.94807 0.90628 0.96949 1.18126 1.26341 0.17692 0.39353 0.47077 1.13254 0.85912 0.97806 0.85881 1.31607 1.04730 1.00835 0.43402 0.21026 0.37702 1.13234 0.85936 0.95479 0.89892 1.09932 1.04600 1.30104 0.28628 0.29281 0.51407 1.17431 0.81422 0.72405 0.61865 0.85909 0.87673 0.91588 0.04555 0.14068 0.20003 1.17430 0.81424 0.72291 0.62104 0.85402 0.88123 0.91830 0.05295 0.14038 0.19217 1.17432 0.81424 0.72484 0.61224 0.85800 0.87742 0.91437 0.04193 0.13670 0.19724 1.17427 0.81421 0.72435 0.61719 0.85702 0.88081 0.93043 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0.26187 0.51277 0.26166 0.51089 0.27905 0.51136 0.27300 0.51090 0.27894 0.51118 0.20924 0.51283 0.26809 0.51512 0.25189 0.51527 0.25319 0.48471 0.16058 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.301415 -0.221561 -0.384936 -0.369193 -0.371542 -0.351304 -0.396225 -0.355806 -0.271017 -0.695530 0.201863 0.106127 0.190002 -0.299521 -0.396775 -0.249569 -0.194496 0.190727 0.191267 0.193510 0.193520 0.188631 0.188255 0.210577 0.209616 0.194961 0.195244 0.225249 0.225577 0.210062 0.215643 0.210159 0.279578 0.219080 0.232994 0.231542 0.354706 0.00000 -5.10916474e-01 8.83843794e-01 -5.80332610e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2986 2.2465 -0.1475 2.5990 -71.1752 -105.3639 -104.5033 -2.5689 0.9517 0.6438 22.5056 -11.6831 -10.8225 -2.5689 0.9517 0.6438 -315.2405 27.5462 10.9460 -44.9292 -20.5495 -3.3905 -9.8438 -7.8032 1.7700 -1.0518 -11182.7259 -948.5642 -155.2106 227.9349 24.8842 -79.7479 12.5829 -11.5048 7.6593 -2080.6140 -2163.4714 -189.1040 11.4663 2.0310 9.2692 0 -770.1635107 4.855E-9 1.774E-5 16.7323699,-8.6861203,-8.0462497,-1.9098972,0.7076017,0.4786192 C01 [X(C14H20O3)] -0.5109165 0.8838438 -0.0580333 @ -0.000058817 0.000044527 0.000039009 -0.000016579 0.000054443 0.000000673 -0.000027797 0.000000374 -0.000010315 -0.000000551 0.000004350 0.000004222 0.000001979 -0.000008200 0.000004015 0.000002288 0.000003160 0.000002767 0.000005973 0.000000781 -0.000001128 -0.000001112 0.000003259 0.000000163 0.000058882 -0.000069792 -0.000023978 -0.000006755 -0.000004968 0.000001946 0.000027660 -0.000065676 -0.000017305 -0.000045180 0.000029674 0.000000678 0.000047149 -0.000014128 0.000000013 0.000021009 -0.000032562 -0.000004354 0.000003880 -0.000008766 -0.000003327 -0.000009141 -0.000003286 -0.000001595 -0.000006116 0.000010340 -0.000002403 0.000002452 -0.000006919 -0.000005324 -0.000002978 -0.000003533 0.000001138 -0.000003374 0.000007046 -0.000004941 0.000001273 0.000004304 0.000003422 -0.000000108 0.000002328 0.000002293 -0.000000430 0.000004275 -0.000003454 -0.000002484 -0.000004043 0.000001484 0.000002132 0.000001213 -0.000007372 0.000003027 -0.000005408 -0.000004174 0.000000907 -0.000004669 0.000002214 -0.000002462 0.000027196 0.000004206 -0.000002355 0.000009851 0.000014401 0.000001145 0.000004359 -0.000003466 -0.000000439 -0.000001685 -0.000000645 0.000001255 0.000002638 0.000004278 -0.000008436 0.000010251 0.000002231 -0.000000261 0.000006641 0.000002103 0.000002097 -0.000001099 -0.000007440 0.000004078 -0.000001908 -0.000000677 0.000008190 0.000005633 0.000010642 216.1479999999999 AuxInfo=1/0/N:10,8,6,4,5,16,17,7,14,15,9,12,13,11,3,2,1/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:37OO1OCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1s2;s11;s3s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000080420 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:10,8,6,4,5,16,17,7,14,15,9,12,13,11,3,2,1/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:37OO1OCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1s2;s11;s3s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6998.inp" -scrdir="/scratch/" chk=000080420-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080420 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000069 0.000019 0.091794 0.028341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.639802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.9285708146 210 488 210 64 64 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 0 216.1479999999999 AuxInfo=1/0/N:10,8,6,4,5,16,17,7,14,15,9,12,13,11,3,2,1/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:37OO1OCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1s2;s11;s3s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327916 0.000000 4.291595 2.754540 0.000000 5.006945 6.630092 9.167867 0.000000 3.825632 5.176238 7.798366 1.545287 0.000000 6.361406 7.725024 10.374550 1.545198 2.579844 0.000000 2.430671 4.217519 6.630129 2.576445 1.546800 3.960520 0.000000 7.588803 9.139271 11.728823 2.581965 3.963843 1.545852 5.158394 0.000000 1.488884 2.717019 5.260586 3.929557 2.544022 5.123855 1.528910 6.473217 0.000000 8.919748 10.284880 12.948308 3.960469 5.156067 2.576231 6.500627 1.544001 7.700059 0.000000 1.412507 1.252989 2.902139 6.294525 4.985105 7.562439 3.737894 8.868547 2.449959 10.137654 0.000000 2.390224 2.465790 2.437599 7.380220 6.210724 8.751444 4.809706 9.959041 3.761503 11.307252 1.491798 0.000000 3.737292 3.022997 1.395655 8.743645 7.507545 10.073559 6.167333 11.325574 4.993090 12.642208 2.554452 1.429129 0.000000 2.707449 3.709792 3.721538 7.292918 6.358881 8.767756 4.837454 9.814808 4.194663 11.251160 2.525482 1.423464 2.445022 0.000000 4.853290 4.436772 2.444996 9.814505 8.677533 11.209591 7.256504 12.385181 6.222474 13.757004 3.848447 2.468745 1.419515 2.810104 0.000000 4.112314 4.928793 4.233309 8.541948 7.699619 10.045848 6.162154 11.014277 5.598235 12.483598 3.829866 2.473930 2.837665 1.407010 2.444658 0.000000 5.004938 5.218464 3.731077 9.728800 8.763457 11.199919 7.257376 12.247762 6.475969 13.687522 4.345077 2.853565 2.455507 2.437021 1.407391 1.415432 0.000000 5.116756 6.905781 9.343922 1.110106 2.180341 2.180034 2.799381 2.811634 4.221704 4.249116 6.450745 7.418774 8.812941 7.188793 9.804276 8.369636 9.612385 0.000000 5.125612 6.896214 9.312193 1.110075 2.180012 2.180454 2.807453 2.810583 4.221105 4.251062 6.452705 7.431161 8.807244 7.234153 9.809217 8.420450 9.642161 1.776256 0.000000 4.133662 5.180758 7.863360 2.178814 1.110019 2.802468 2.184572 4.247236 2.779128 5.266123 5.147455 6.442565 7.677659 6.707619 8.895410 8.066812 9.067294 2.537674 3.094524 0.000000 4.134363 5.162328 7.818097 2.178988 1.110001 2.810779 2.185145 4.251758 2.770802 5.276078 5.141215 6.446412 7.661491 6.743955 8.890140 8.106698 9.086720 3.094887 2.530674 1.776362 0.000000 6.554723 7.716524 10.391275 2.181424 2.808886 1.110261 4.253607 2.179814 5.241686 2.803963 7.668511 8.923566 10.191788 9.055422 11.378669 10.366208 11.459255 3.096534 2.537997 3.123284 2.582650 0.000000 6.548589 7.726968 10.421236 2.181016 2.810638 1.110297 4.248825 2.179257 5.243591 2.800207 7.668084 8.913995 10.197681 9.019290 11.375035 10.324763 11.434311 2.535092 3.096546 2.575487 3.139642 1.775930 0.000000 2.651714 4.615279 6.816700 2.813726 2.187080 4.259434 1.107271 5.287046 2.162629 6.693190 3.985828 4.872845 6.243505 4.731874 7.234817 5.976227 7.125181 3.127532 2.588965 3.101809 2.545950 4.459920 4.792504 0.000000 2.644206 4.623843 6.858590 2.821166 2.186396 4.258328 1.107325 5.291251 2.163359 6.691112 3.984769 4.861604 6.255974 4.678409 7.235860 5.921930 7.098038 2.588375 3.153276 2.537067 3.101677 4.795703 4.444683 1.779857 0.000000 7.658097 9.338557 11.863947 2.806215 4.248848 2.178343 5.269497 1.109349 6.651537 2.181793 8.976864 9.984018 11.375703 9.733558 12.373351 10.876873 12.151391 2.578884 3.128257 4.440548 4.783371 3.093611 2.534129 5.455742 5.167210 0.000000 7.667383 9.333000 11.841234 2.809962 4.250382 2.178579 5.277245 1.109297 6.653364 2.181868 8.980971 9.996814 11.374533 9.771854 12.381153 10.921288 12.179750 3.136123 2.581849 4.780710 4.439912 2.532598 3.093380 5.170778 5.476137 1.774731 0.000000 2.119728 2.663608 5.293651 4.270755 2.826440 5.296507 2.200036 6.707060 1.106452 7.832925 2.705621 4.076296 5.184628 4.660218 6.464152 6.047104 6.828508 4.466742 4.803022 2.605317 3.143317 5.471454 5.180804 3.102461 2.542159 6.831393 7.056974 0.000000 2.119646 2.646927 5.232855 4.270177 2.834223 5.304962 2.199528 6.709423 1.106268 7.842329 2.699440 4.079191 5.160144 4.701403 6.452184 6.087223 6.844300 4.802714 4.453432 3.169541 2.605215 5.187845 5.492393 2.534260 3.102334 7.057229 6.825942 1.788047 0.000000 9.090174 10.325959 13.024301 4.282010 5.313576 2.842892 6.715505 2.198140 7.818412 1.106505 10.254213 11.469190 12.777884 11.480861 13.927224 12.740179 13.912544 4.469612 4.814201 5.189068 5.498331 3.166794 2.613582 7.077250 6.843576 2.548057 3.108311 7.794384 8.009852 0.000000 9.785423 11.261776 13.890667 4.780186 6.096391 3.539757 7.354914 2.204466 8.631810 1.105624 11.047964 12.160178 13.521026 12.012741 14.589280 13.196671 14.443741 4.937882 4.939207 6.257029 6.265038 3.820292 3.817009 7.470531 7.471199 2.529711 2.530120 8.804413 8.810424 1.787181 0.000000 9.098730 10.321661 13.004233 4.285056 5.315504 2.843687 6.722278 2.198348 7.820693 1.106474 10.258548 11.481086 12.777544 11.514174 13.934882 12.778955 13.938107 4.815191 4.476821 5.485445 5.201175 2.618546 3.162456 6.859241 7.081744 3.108402 2.548195 7.994764 7.806330 1.785587 1.787163 0.000000 2.279050 3.946222 4.590510 6.366242 5.565558 7.872373 4.021113 8.844804 3.674918 10.308351 2.694464 2.157956 3.425088 1.092513 3.902479 2.176999 3.433771 6.208347 6.277355 5.982771 6.041531 8.220651 8.167847 3.861377 3.770127 8.727512 8.781918 4.244664 4.313363 10.566955 11.032229 10.612810 0.000000 5.845776 5.125332 2.679282 10.837525 9.653551 12.205767 8.268240 13.414817 7.158583 14.764918 4.731037 3.459662 2.179627 3.908351 1.098251 3.440688 2.175716 10.852150 10.846284 9.835374 9.818702 12.340249 12.346189 8.265728 8.279259 13.423029 13.421921 7.341525 7.316156 14.916960 15.617060 14.916654 5.000701 0.000000 4.722870 5.865720 5.327606 8.707527 8.038887 10.241444 6.494476 11.081653 6.168847 12.587948 4.698931 3.461311 3.931965 2.173918 3.438233 1.094312 2.183659 8.444836 8.516903 8.464433 8.522776 10.631222 10.572930 6.220075 6.142680 10.871870 10.933926 6.674121 6.731850 12.887631 13.227037 12.940900 2.513898 4.347464 0.000000 6.068356 6.297626 4.611153 10.700194 9.790924 12.190813 8.269992 13.189877 7.547290 14.650823 5.440559 3.949021 3.444165 3.433764 2.168839 2.184685 1.095487 10.543633 10.577887 10.110575 10.133780 12.472816 12.443703 8.095466 8.064937 13.058969 13.091754 7.905366 7.923745 14.893507 15.376080 14.923057 4.347086 2.498010 2.523472 0.000000 5.265123 3.713021 0.991621 10.158600 8.788486 11.363723 7.618129 12.719907 6.251809 13.936741 3.886303 3.267923 1.971463 4.416033 2.477117 4.669803 3.878307 10.328863 10.291906 8.843454 8.792781 11.368946 11.403947 7.783413 7.830706 12.853308 12.825877 6.266160 6.200525 14.008179 14.881202 13.983608 5.372752 2.278321 5.747321 4.580363 0.000000 C14H20O3 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 0 216.1479999999999 AuxInfo=1/0/N:10,8,6,4,5,16,17,7,14,15,9,12,13,11,3,2,1/CRV:6.3,7.3,9.3,10.3,12.3,13.3,14.3,16.1/rA:37OO1OCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s1s2;s11;s3s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4699731 0.1118759 0.1044620 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= 10153 NPrTT= 51138 LenC2= 7960 LenP2D= 25228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.11D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 195 195 196 196 196 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -769.764425394996 -769.748626499599 0.015798895397 -769.993116933238 -0.244490433640 -769.160706112255 0.832410820984 -770.093362566946 -0.932656454691 -770.160001851958 -0.066639285013 -770.163058525260 -0.003056673302 -770.163293256691 -0.000234731431 -770.163329504707 -0.000036248016 -770.163509837836 -0.000180333129 -770.163508914526 0.000000923310 -770.163510192767 -0.000001278241 -770.163510177794 0.000000014973 -770.163510236407 -0.000000058614 -770.163510238710 -0.000000002303 -770.163510238733 -0.000000000023 -770.163510238787 -0.000000000054 -770.163510239 17 7.662619100631e+02 -3.993845370705e+03 1.358491379589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140915. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 3.27D+02 1.10D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.58D+02 3.42D+00. 111 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 7.50D-01 1.23D-01. 110 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 3.55D-04 1.47D-03. 62 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 3.69D-08 1.87D-05. 8 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 2.39D-12 2.13D-07. 2 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 4.89D-16 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 515 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.220 -6.947 168.250 1.499 0.567 96.275 333.387 -6.007 352.532 3.494 1.515 158.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1861.900S 2017-06-11T23:56:59.000+02:00 -18.80035 -18.79031 -18.74522 -10.01802 -9.98535 -9.94369 -9.92889 -9.92391 -9.92050 -9.91605 -9.91105 -9.89381 -9.89271 -9.88803 -9.88711 -9.88550 -9.87817 -0.99228 -0.98196 -0.91385 -0.78751 -0.73202 -0.71190 -0.69833 -0.68183 -0.66120 -0.61459 -0.58089 -0.57480 -0.54649 -0.51914 -0.51329 -0.50722 -0.49536 -0.46236 -0.43651 -0.43140 -0.41570 -0.41422 -0.39616 -0.39046 -0.38742 -0.37730 -0.37321 -0.36752 -0.35095 -0.34652 -0.33344 -0.33223 -0.32856 -0.32480 -0.30791 -0.30111 -0.30064 -0.29894 -0.28821 -0.28057 -0.28026 -0.27270 -0.26796 -0.24393 -0.23683 -0.20990 -0.20849 -0.07999 -0.03862 0.00632 0.02771 0.05815 0.08449 0.08621 0.09195 0.09460 0.10916 0.11424 0.11839 0.12757 0.13256 0.14150 0.14781 0.15031 0.15372 0.15807 0.16542 0.17007 0.17352 0.18053 0.18443 0.19216 0.19380 0.19747 0.20422 0.21136 0.21488 0.22010 0.22681 0.24271 0.24623 0.24942 0.25320 0.25365 0.26425 0.27028 0.27428 0.27846 0.27957 0.28054 0.30416 0.30887 0.30941 0.31972 0.32558 0.33035 0.33528 0.34485 0.34849 0.35783 0.35977 0.36138 0.36791 0.38104 0.38636 0.39794 0.39863 0.40149 0.41498 0.42390 0.42949 0.44297 0.44367 0.46841 0.48099 0.48453 0.48868 0.50193 0.50776 0.50869 0.50888 0.53969 0.54253 0.55178 0.58582 0.60774 0.61227 0.64448 0.68207 0.69223 0.71589 0.72284 0.73472 0.74634 0.78104 0.80906 0.83483 0.84786 0.85635 0.87477 0.88967 0.90073 0.93352 0.94537 0.94902 0.96880 0.96999 0.98749 0.99034 1.00634 1.01136 1.01533 1.05634 1.06219 1.08541 1.09559 1.10717 1.12225 1.12483 1.14878 1.15426 1.15851 1.17710 1.18815 1.20133 1.21750 1.22096 1.24604 1.27911 1.32750 1.40074 1.45769 1.51741 1.69489 1.72472 1.77662 22.26214 22.48302 22.49613 22.54494 22.56168 22.57468 22.59067 22.62747 22.65349 22.66084 22.67643 22.67865 22.68527 22.76423 41.51077 41.53408 41.56994 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.301410 -0.221564 -0.384935 -0.369194 -0.371541 -0.351315 -0.396253 -0.355799 -0.271011 -0.695535 0.201853 0.106163 0.189997 -0.299519 -0.396795 -0.249567 -0.194497 0.190730 0.191267 0.193510 0.193522 0.188634 0.188257 0.210584 0.209627 0.194961 0.195244 0.225244 0.225576 0.210062 0.215644 0.210161 0.279582 0.219079 0.232993 0.231539 0.354706 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 O O O C C C C C C C C C C C C C C -0.301410 -0.221564 -0.030229 0.012803 0.015491 0.025576 0.023957 0.034406 0.179810 -0.059668 0.201853 0.106163 0.189997 -0.019937 -0.177715 -0.016574 0.037042 0.00000 -5.00763812e-01 8.90627543e-01 -3.98010313e-02 2.34219525e+02 -6.94715260e+00 1.68250101e+02 1.49947499e+00 5.67023703e-01 9.62747125e+01 -8.3276 -0.0009 -0.0006 0.0007 1.0110 4.3250 14.5727 21.8537 31.0756 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 11.3085 21.5393 30.9969 40.2429 61.8884 84.8970 93.9938 108.3641 126.9331 140.6323 164.5698 175.3783 184.0039 228.7352 250.3532 258.8681 333.1163 350.9848 384.0857 404.8526 436.8262 437.6700 468.3190 520.6023 524.8199 552.3171 649.7422 672.7678 722.2761 735.0758 756.1998 765.9662 769.0279 771.9927 821.6671 827.0398 851.1491 890.0029 912.9508 917.1400 956.7498 989.5580 1000.6337 1002.7504 1020.4288 1032.8842 1042.1865 1061.9865 1079.6415 1088.1362 1099.0134 1125.8912 1151.9262 1159.7891 1174.4669 1191.6745 1221.1191 1228.6077 1233.1892 1252.8805 1267.2367 1276.7677 1280.5646 1290.4467 1295.8291 1296.4570 1321.4596 1351.8307 1357.6360 1374.2661 1389.2013 1395.7783 1428.8969 1462.3920 1464.0176 1468.0646 1472.5704 1476.8732 1479.1205 1486.0647 1489.3317 1489.9361 1593.1122 1607.7759 1631.2063 2951.9281 2953.8463 2960.8011 2968.2062 2971.5445 2986.2519 2986.7529 2996.8279 2997.9399 3015.1432 3032.5091 3042.6641 3067.9602 3070.2377 3070.5538 3111.0211 3142.9469 3163.2760 3187.1940 3545.5138 4.2040 2.8896 4.6231 2.6055 3.7707 1.7189 3.8735 3.4936 2.0295 2.2197 5.3741 3.4592 3.9930 1.1260 4.5242 5.1866 4.7137 3.8441 8.0183 1.1881 3.1323 3.6637 3.0066 4.3584 3.4886 7.7840 6.6905 4.3028 1.0636 1.0867 2.2544 1.4840 1.3531 7.3504 7.3877 1.1879 1.4915 1.8958 1.2020 7.5882 1.3582 1.3362 1.1626 4.0348 6.8020 3.3688 2.2115 3.0032 2.1395 2.3179 2.0595 2.9052 1.4858 1.2249 1.0622 1.5766 2.8127 1.4183 1.3328 2.9003 1.1699 1.3130 1.0901 1.0886 1.4485 1.1043 1.3628 1.5026 1.6509 1.5694 1.2174 6.8347 2.3573 1.0736 1.0744 1.0740 1.0758 1.0431 1.0770 1.0895 1.6738 1.4019 6.7925 6.6658 10.5066 1.0590 1.0589 1.0591 1.0587 1.0366 1.0597 1.0972 1.0571 1.0998 1.1031 1.1040 1.1047 1.1010 1.1072 1.0993 1.0889 1.0895 1.0957 1.0963 1.0657 0.0003 0.0008 0.0026 0.0025 0.0085 0.0073 0.0202 0.0242 0.0193 0.0259 0.0858 0.0627 0.0797 0.0347 0.1671 0.2048 0.3082 0.2790 0.6969 0.1147 0.3522 0.4135 0.3885 0.6960 0.5661 1.3990 1.6641 1.1474 0.3269 0.3459 0.7595 0.5130 0.4715 2.5810 2.9387 0.4787 0.6366 0.8848 0.5903 3.7606 0.7325 0.7709 0.6859 2.3904 4.1730 2.1175 1.4152 1.9956 1.4693 1.6170 1.4656 2.1698 1.1616 0.9708 0.8632 1.3191 2.4711 1.2614 1.1942 2.6824 1.1069 1.2611 1.0532 1.0680 1.4331 1.0936 1.4021 1.6179 1.7928 1.7463 1.3843 7.8452 2.8357 1.3527 1.3568 1.3638 1.3745 1.3405 1.3882 1.4175 2.1875 1.8335 10.1571 10.1521 16.4713 5.4369 5.4437 5.4703 5.4953 5.3929 5.5680 5.7669 5.5934 5.8239 5.9087 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