Gaussian 09 GINC-KIMIK2079 CBGUSER 000177751 EM64L-G09RevD.01 14-Sep-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 232.1473999999999 0 1 AuxInfo=1/0/N:10,11,16,17,12,13,6,14,7,8,15,9,18,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:30OO1OO1CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;;s2s6s7;s1s7;s5;s5;s7;s9;s12;s3s13s14;s14;s16;s3s4s17;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19183.inp" -scrdir="/scratch/" chk=000177751.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 000177751 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 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 9 10 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 5 9 8 15 18 18 6 10 11 8 19 20 8 9 12 13 21 22 23 24 25 26 14 27 15 28 15 16 17 29 18 30 1.438 1.3682 1.2253 1.4102 1.391 1.2261 1.5324 1.5381 1.5362 1.505 1.0959 1.0971 1.4744 1.3975 1.4012 1.3947 1.0962 1.0949 1.0952 1.0951 1.0963 1.0962 1.397 1.0875 1.3938 1.0865 1.392 1.4532 1.3353 1.0844 1.4746 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 15 1 1 1 6 6 10 5 5 5 8 8 19 8 8 9 2 2 6 1 1 7 5 5 5 21 21 22 5 5 5 24 24 25 7 7 14 9 9 15 12 12 15 3 3 13 14 14 17 16 16 18 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 18 6 10 11 10 11 11 8 19 20 19 20 20 9 12 12 6 7 7 7 13 13 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 15 16 16 13 14 14 17 29 29 18 30 30 4 17 17 115.8825 121.6031 111.7514 109.8234 105.6189 112.4184 108.6662 108.2689 111.1442 110.5577 111.0461 108.9612 106.5358 108.4666 119.073 120.1855 120.723 122.4342 121.5034 115.977 124.0534 116.2568 119.6864 110.6195 112.0866 111.3861 106.1634 108.4313 107.937 111.7263 110.8424 110.8957 108.4592 108.468 106.252 119.6538 120.5187 119.8247 119.105 120.5558 120.3358 118.9899 122.2034 118.8058 117.5832 120.5903 121.8264 120.2479 119.0482 120.7039 121.9463 120.6391 117.4146 121.9967 116.8065 121.1968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 18 18 15 15 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 5 5 19 19 20 20 9 9 12 12 8 8 12 12 8 8 9 9 1 1 7 7 7 7 27 27 9 9 28 28 12 12 16 16 12 12 15 15 14 14 29 29 16 16 30 30 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 9 9 15 15 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 10 11 7 13 13 14 4 17 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 7 2 7 2 7 2 6 2 6 1 13 1 13 14 27 14 27 15 28 15 28 15 16 15 16 3 14 3 14 3 13 3 13 17 29 17 29 18 30 18 30 3 4 3 4 -47.3849 78.0863 -165.3766 19.7292 -160.9463 179.8574 -0.0279 -179.9091 0.1212 53.4015 174.5409 -65.0093 -70.6246 50.5149 170.9647 169.5538 -69.3068 51.143 54.3021 -63.9705 174.9752 179.3908 61.1182 -59.9361 -60.5571 -178.8297 60.116 -179.7064 59.2015 -58.5661 60.2542 -60.8379 -178.6055 -62.1189 176.7891 59.0214 150.8057 -32.5111 28.7342 -154.5826 -88.098 88.5853 -177.6467 5.6366 3.9061 -172.8106 2.3198 -176.9829 -179.2416 1.4557 177.7504 -1.6442 -0.6709 179.9345 179.3366 0.005 -1.3076 179.3607 -0.2422 -179.8861 179.1566 -0.4873 -179.481 0.4028 -0.1478 179.736 -179.7434 0.3762 -0.0872 -179.9676 179.7482 -0.2471 0.1036 -179.8917 -0.0068 179.9899 179.9885 -0.0148 -0.1046 179.9254 179.8986 -0.0714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7832 LenP2D= 26282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.89D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00284 0.00711 0.01040 0.01302 0.01451 0.01771 0.01813 0.01846 0.01899 0.02039 0.02078 0.02098 0.02121 0.02129 0.02152 0.02164 0.02346 0.03491 0.03807 0.04264 0.05349 0.05495 0.05560 0.05607 0.05620 0.06079 0.08402 0.09493 0.10673 0.13442 0.14902 0.15485 0.15998 0.15999 0.16000 0.16000 0.16001 0.16027 0.16180 0.16280 0.17038 0.17063 0.21587 0.22012 0.22716 0.23478 0.24601 0.24855 0.24996 0.25112 0.25239 0.27917 0.28257 0.28625 0.29387 0.31309 0.33083 0.34093 0.34108 0.34112 0.34157 0.34214 0.34227 0.34320 0.34429 0.34687 0.35143 0.35256 0.35460 0.35626 0.37240 0.39270 0.40478 0.42159 0.43022 0.44232 0.45632 0.46453 0.47801 0.49974 0.57438 0.82773 0.92317 RFO step: Lambda=-1.24608377D-06. 1 2 3 0.00109665 0.00000124 0.00000000 0.00000149 0.00000101 0.00000101 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 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 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 2.88492 2.62035 2.39222 2.63329 2.77768 2.34871 2.92055 2.91234 2.89485 2.88913 2.08529 2.09655 2.80348 2.71764 2.66503 2.66584 2.08410 2.08622 2.08767 2.08705 2.08495 2.08478 2.66912 2.07182 2.65322 2.06382 2.71651 2.73252 2.60309 2.07124 2.76126 2.06460 2.05044 2.12795 1.89664 1.87492 1.80677 1.96291 1.95626 1.95679 1.97151 1.92872 1.90369 1.90169 1.87903 1.87620 2.09911 2.10627 2.07658 2.12997 2.14575 2.00614 2.14197 2.03405 2.10714 1.92163 1.95400 1.91825 1.89256 1.89349 1.88245 1.92284 1.93343 1.92642 1.89658 1.89287 1.89076 2.12088 2.05426 2.10790 2.07488 2.10461 2.10359 2.05826 2.16551 2.05939 2.04383 2.11101 2.12830 2.11812 2.07052 2.09455 2.13398 2.13277 2.01644 2.03307 2.01591 2.23421 -0.78344 1.34457 -2.86568 0.28595 -2.86436 3.12955 -0.00204 -3.13849 0.00429 0.95416 3.08966 -1.13458 -1.11932 1.01618 3.07513 2.94021 -1.20748 0.85147 0.99778 -1.10894 3.08260 3.08394 0.97722 -1.11443 -0.97588 -3.08259 1.10895 -3.12960 1.05450 -1.03964 1.11280 -0.98628 -3.08042 -1.11412 3.06998 0.97584 2.54866 -0.64696 0.39811 -2.79752 -1.63165 1.45591 -3.07444 0.12173 0.12102 -2.96600 0.07218 -3.06034 -3.12237 0.02830 3.07044 -0.05342 -0.01798 3.14135 3.13308 0.00711 -0.01705 3.14016 -0.00295 -3.13785 3.12036 -0.01453 -3.13617 -0.00469 -0.01019 3.12130 -3.13737 0.01471 -0.00206 -3.13316 3.13870 -0.00371 0.00381 -3.13860 -0.00143 3.14062 3.14100 -0.00014 -0.00255 3.14039 3.13861 -0.00164 -0.00037 0.00011 -0.00009 -0.00005 0.00045 -0.00015 0.00012 0.00007 0.00008 0.00016 0.00002 0.00001 0.00020 0.00007 0.00000 0.00008 0.00004 0.00006 0.00000 -0.00001 0.00004 0.00004 0.00013 0.00001 0.00008 0.00002 0.00004 0.00004 0.00016 0.00004 0.00001 0.00004 0.00010 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00006 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00008 0.00005 -0.00013 -0.00004 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00003 0.00002 0.00002 0.00003 -0.00005 -0.00010 -0.00007 0.00017 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00004 0.00000 0.00005 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00003 -0.00010 -0.00011 -0.00006 0.00030 -0.00016 -0.00007 -0.00007 0.00003 0.00002 -0.00002 -0.00004 0.00005 -0.00006 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00009 0.00004 -0.00005 -0.00002 0.00002 0.00000 -0.00006 -0.00001 0.00004 -0.00001 0.00003 0.00011 -0.00005 -0.00011 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00008 -0.00002 -0.00002 0.00004 0.00003 0.00001 0.00001 0.00006 -0.00001 -0.00005 0.00001 0.00006 0.00007 -0.00011 0.00000 -0.00002 0.00005 0.00004 0.00002 -0.00001 0.00000 -0.00011 -0.00006 0.00012 -0.00006 0.00007 -0.00003 -0.00004 0.00010 -0.00010 0.00000 0.00006 0.00004 -0.00010 0.00002 0.00001 -0.00003 0.00005 -0.00015 0.00010 0.00002 -0.00011 0.00009 -0.00008 0.00007 -0.00005 0.00004 0.00012 -0.00011 -0.00012 -0.00033 0.00026 -0.00003 -0.00007 0.00002 -0.00011 -0.00015 -0.00006 0.00000 -0.00004 0.00005 0.00006 0.00016 0.00011 0.00017 0.00027 0.00021 0.00009 0.00019 0.00014 0.00027 0.00022 0.00031 0.00023 0.00018 0.00028 0.00022 0.00017 0.00026 -0.00067 0.00018 -0.00063 0.00022 -0.00070 0.00014 0.00066 -0.00020 0.00061 -0.00025 0.00009 0.00000 0.00013 0.00005 0.00002 0.00005 -0.00003 0.00000 -0.00013 -0.00012 -0.00005 -0.00004 0.00001 0.00006 -0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00005 -0.00005 0.00001 0.00005 0.00006 0.00009 0.00011 0.00007 0.00007 0.00004 -0.00026 0.00042 -0.00023 0.00045 -0.00106 0.00013 -0.00018 -0.00017 0.00126 -0.00028 0.00037 0.00019 0.00026 0.00054 0.00005 0.00001 0.00066 0.00015 -0.00002 0.00016 0.00012 0.00018 -0.00001 -0.00003 0.00010 0.00011 0.00028 0.00001 0.00017 0.00006 -0.00001 0.00008 0.00025 0.00010 -0.00001 0.00010 0.00005 -0.00006 0.00023 0.00002 0.00022 -0.00018 -0.00004 -0.00019 0.00026 -0.00023 0.00013 -0.00008 -0.00024 0.00016 0.00022 -0.00020 -0.00004 0.00029 0.00014 -0.00028 -0.00018 0.00007 0.00010 -0.00002 0.00009 0.00002 -0.00015 0.00009 -0.00005 -0.00029 0.00019 -0.00011 0.00012 0.00016 -0.00005 -0.00009 0.00020 -0.00011 -0.00004 -0.00008 0.00012 0.00018 -0.00016 -0.00001 -0.00006 0.00017 -0.00011 0.00006 -0.00018 0.00012 0.00014 0.00011 -0.00026 -0.00044 -0.00030 0.00075 -0.00081 -0.00088 -0.00099 0.00096 0.00086 0.00089 0.00098 0.00299 -0.00195 -0.00044 -0.00052 -0.00039 -0.00050 -0.00058 -0.00045 -0.00005 -0.00014 0.00000 0.00044 0.00058 0.00056 0.00063 0.00077 0.00075 0.00027 0.00040 0.00038 0.00128 0.00120 0.00122 0.00090 0.00082 0.00084 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2.08764 2.08700 2.08506 2.08489 2.66939 2.07180 2.65340 2.06389 2.71640 2.73264 2.60329 2.07132 2.76127 2.06470 2.05043 2.12788 1.89691 1.87493 1.80702 1.96284 1.95617 1.95648 1.97176 1.92848 1.90381 1.90159 1.87876 1.87644 2.09931 2.10605 2.07657 2.13028 2.14589 2.00586 2.14185 2.03411 2.10719 1.92162 1.95416 1.91833 1.89230 1.89358 1.88238 1.92260 1.93366 1.92632 1.89668 1.89303 1.89060 2.12073 2.05458 2.10773 2.07491 2.10451 2.10366 2.05854 2.16525 2.05938 2.04383 2.11123 2.12808 2.11819 2.07035 2.09465 2.13418 2.13273 2.01628 2.03264 2.01551 2.23504 -0.78433 1.34376 -2.86671 0.28695 -2.86338 3.13033 -0.00118 -3.13584 0.00260 0.95369 3.08907 -1.13494 -1.11993 1.01544 3.07462 2.94016 -1.20766 0.85152 0.99828 -1.10820 3.08327 3.08473 0.97826 -1.11346 -0.97552 -3.08200 1.10947 -3.12805 1.05592 -1.03810 1.11393 -0.98528 -3.07930 -1.11257 3.07141 0.97739 2.54664 -0.64505 0.39630 -2.79539 -1.63355 1.45795 -3.07214 0.12006 0.12352 -2.96747 0.07249 -3.06001 -3.12226 0.02843 3.07005 -0.05363 -0.01817 3.14134 3.13309 0.00705 -0.01706 3.14008 -0.00280 -3.13795 3.12033 -0.01482 -3.13612 -0.00472 -0.01007 3.12133 -3.13749 0.01468 -0.00194 -3.13296 3.13879 -0.00396 0.00364 -3.13912 -0.00220 3.13998 3.14058 -0.00043 -0.00091 3.13710 3.14013 -0.00505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000445 0.000063 0.005591 0.001097 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.564431e-06 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 9 10 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 5 9 8 15 18 18 6 10 11 8 19 20 8 9 12 13 21 22 23 24 25 26 14 27 15 28 15 16 17 29 18 30 1.5266 1.3866 1.2659 1.3935 1.4699 1.2429 1.5455 1.5411 1.5319 1.5289 1.1035 1.1094 1.4835 1.4381 1.4103 1.4107 1.1029 1.104 1.1047 1.1044 1.1033 1.1032 1.4124 1.0964 1.404 1.0921 1.4375 1.446 1.3775 1.0961 1.4612 1.0925 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 5 15 1 1 1 6 6 10 5 5 5 8 8 19 8 8 9 2 2 6 1 1 7 5 5 5 21 21 22 5 5 5 24 24 25 7 7 14 9 9 15 12 12 15 3 3 13 14 14 17 16 16 18 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 18 6 10 11 10 11 11 8 19 20 19 20 20 9 12 12 6 7 7 7 13 13 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 15 16 16 13 14 14 17 29 29 18 30 30 4 17 17 117.4814 121.9224 108.6695 107.4251 103.5205 112.4666 112.0855 112.116 112.959 110.5077 109.0734 108.9587 107.6606 107.4982 120.27 120.6803 118.979 122.0381 122.9422 114.9431 122.7257 116.5422 120.7301 110.1014 111.9562 109.9074 108.4359 108.4889 107.8566 110.1704 110.7775 110.3756 108.6659 108.4534 108.3323 121.5175 117.7007 120.7739 118.8816 120.5855 120.5267 117.9298 124.0746 117.9946 117.1028 120.9521 121.9425 121.3591 118.6319 120.009 122.2679 122.1985 115.5335 116.4862 115.5033 128.0105 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 9 9 9 5 5 18 18 15 15 1 1 1 10 10 10 11 11 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 5 5 19 19 20 20 9 9 12 12 8 8 12 12 8 8 9 9 1 1 7 7 7 7 27 27 9 9 28 28 12 12 16 16 12 12 15 15 14 14 29 29 16 16 30 1 1 1 1 1 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 5 5 5 9 9 15 15 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 10 11 7 13 13 14 4 17 8 19 20 8 19 20 8 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 2 7 2 7 2 7 2 6 2 6 1 13 1 13 14 27 14 27 15 28 15 28 15 16 15 16 3 14 3 14 3 13 3 13 17 29 17 29 18 30 18 30 3 4 3 -44.8879 77.0379 -164.1911 16.3839 -164.1158 179.3098 -0.1171 -179.8222 0.2458 54.6694 177.0244 -65.0064 -64.1323 58.2227 176.1919 168.4616 -69.1833 48.7858 57.1683 -63.5375 176.6199 176.6965 55.9907 -63.8519 -55.9136 -176.6195 63.538 -179.313 60.4185 -59.5669 63.759 -56.5095 -176.4949 -63.8344 175.8971 55.9117 146.0275 -37.0683 22.8098 -160.286 -93.4868 83.4174 -176.1523 6.9748 6.9338 -169.9391 4.1356 -175.3444 -178.8984 1.6217 175.9233 -3.0605 -1.0299 179.9863 179.5124 0.4071 -0.9766 179.9181 -0.1692 -179.7856 178.7836 -0.8327 -179.6894 -0.2686 -0.5836 178.8372 -179.7582 0.843 -0.1181 -179.5169 179.8345 -0.2124 0.2184 -179.8285 -0.0818 179.9445 179.9658 -0.008 -0.1463 179.9309 179.8291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:10,11,16,17,12,13,6,14,7,8,15,9,18,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:30OO1OO1CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;;s2s6s7;s1s7;s5;s5;s7;s9;s12;s3s13s14;s14;s16;s3s4s17;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.108785 0.000000 4.743800 6.388634 0.000000 7.034010 8.287606 2.290341 0.000000 1.437950 3.614399 5.990965 8.267411 0.000000 2.459500 2.396795 6.430745 8.638198 1.532408 0.000000 2.442596 2.358638 4.174795 6.259393 2.813184 2.526436 0.000000 2.884663 1.225292 5.648256 7.716413 2.505456 1.505047 1.474384 0.000000 1.368172 3.596964 3.676975 5.940603 2.378488 2.818605 1.397511 2.475743 0.000000 2.435893 4.022650 6.316601 8.507725 1.538111 2.551830 3.376818 3.123055 3.067695 0.000000 2.370031 4.861300 7.106718 9.395453 1.536188 2.492991 4.247239 3.833545 3.636598 2.491395 0.000000 3.709212 2.825163 3.701292 5.470195 4.200740 3.821605 1.401247 2.492960 2.432577 4.580983 5.645814 0.000000 2.346386 4.769127 2.398238 4.688549 3.622779 4.207857 2.414317 3.756773 1.394724 4.133905 4.712922 2.804309 0.000000 4.172818 4.219926 2.433993 4.073633 5.012596 4.939768 2.419126 3.770998 2.806467 5.350274 6.395017 1.397011 2.434412 0.000000 3.626024 4.995884 1.410236 3.570505 4.761521 5.071371 2.764926 4.238650 2.403932 5.147201 5.986937 2.402953 1.393757 1.391980 0.000000 5.624067 5.189181 2.810503 3.562517 6.442745 6.275264 3.767836 4.988160 4.258932 6.698741 7.842405 2.495478 3.746058 1.453235 2.449268 0.000000 6.355303 6.472897 2.441158 2.356005 7.343436 7.355394 4.837615 6.165918 5.038886 7.580701 8.675450 3.700537 4.190735 2.418648 2.797371 1.335279 0.000000 6.021726 7.062147 1.390994 1.226123 7.195488 7.480542 5.062832 6.510289 4.847583 7.459969 8.391701 4.244072 3.689199 2.847568 2.445311 2.457841 1.474572 0.000000 3.401177 2.570166 7.418532 9.604792 2.174539 1.095877 3.405440 2.130247 3.824302 2.736457 2.813958 4.598166 5.217776 5.811112 6.044567 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-1213.2682 -281.3499 -356.2060 4.8639 -87.7664 -2.0050 14.4570 1.4182 -1182.7102 -912.5054 -243.1144 -1.3111 3.0689 31.0812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:10,11,16,17,12,13,6,14,7,8,15,9,18,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:30OO1OO1CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;;s2s6s7;s1s7;s5;s5;s7;s9;s12;s3s13s14;s14;s16;s3s4s17;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.201815 0.000000 4.765367 6.490908 0.000000 7.072716 8.447282 2.309730 0.000000 1.526633 3.683444 6.115680 8.417754 0.000000 2.495931 2.448127 6.465991 8.711401 1.545490 0.000000 2.479320 2.417829 4.216893 6.347222 2.895292 2.539943 0.000000 2.939128 1.265906 5.698009 7.814406 2.563069 1.528863 1.483535 0.000000 1.386631 3.700819 3.678151 5.971508 2.491398 2.861300 1.438111 2.533756 0.000000 2.472822 4.014491 6.423524 8.644132 1.541144 2.565943 3.390649 3.117347 3.125771 0.000000 2.402250 4.963685 7.157307 9.460050 1.531890 2.552558 4.308332 3.911409 3.692085 2.549404 0.000000 3.742096 2.898682 3.727821 5.557891 4.294476 3.848919 1.410274 2.514919 2.454027 4.613485 5.713838 0.000000 2.379295 4.890246 2.386580 4.695334 3.757860 4.262683 2.476208 3.828659 1.410703 4.237693 4.775293 2.842525 0.000000 4.231577 4.310274 2.463482 4.148626 5.149659 4.991112 2.463014 3.819027 2.845985 5.439323 6.486908 1.412437 2.484627 0.000000 3.665519 5.114287 1.393478 3.590406 4.900471 5.125548 2.823803 4.305384 2.423776 5.254772 6.059062 2.442018 1.404025 1.437514 0.000000 5.674195 5.284330 2.834119 3.656531 6.575073 6.327301 3.810549 5.038766 4.290027 6.786280 7.929211 2.524762 3.777073 1.445988 2.471577 0.000000 6.436810 6.613334 2.478944 2.432402 7.518933 7.446510 4.924390 6.260595 5.101169 7.720550 8.792760 3.772520 4.242493 2.462010 2.839118 1.377498 0.000000 6.123144 7.215437 1.469885 1.242886 7.395825 7.586396 5.167096 6.620356 4.926361 7.635467 8.523993 4.321445 3.759671 2.910092 2.503688 2.486316 1.461194 0.000000 3.464935 2.593080 7.495512 9.723683 2.191156 1.103489 3.443391 2.156694 3.900934 2.810999 2.886302 4.653542 5.310885 5.895006 6.138374 7.174137 8.355481 8.578132 0.000000 2.766586 2.973787 6.619497 8.842371 2.177158 1.109444 2.967568 2.144168 3.166535 3.513201 2.706168 4.197787 4.458794 5.256288 5.330144 6.571751 7.647364 7.746606 1.784591 0.000000 2.685184 5.055592 6.435698 8.611179 2.181678 3.517066 4.084734 4.088992 3.481323 1.102860 2.770156 5.249732 4.319647 5.852201 5.428753 7.191414 7.974734 7.708946 3.832996 4.340572 0.000000 2.766614 3.544672 5.912183 8.047392 2.205943 2.815465 2.880352 2.780265 2.901783 1.103979 3.516788 3.892678 3.942327 4.724332 4.719881 5.984028 6.955909 6.997975 3.129742 3.845816 1.790292 0.000000 3.443753 4.206628 7.488440 9.696622 2.180608 2.846186 4.177790 3.552716 4.128613 1.104749 2.828340 5.380017 5.310876 6.341850 6.285299 7.651482 8.659562 8.662483 2.644835 3.823654 1.791514 1.785272 0.000000 3.392119 5.157087 8.153957 10.461966 2.175586 2.834037 4.983435 4.295585 4.591522 2.832399 1.104419 6.388471 5.768035 7.298452 7.000771 8.724021 9.668401 9.488657 2.728885 3.062119 3.157728 3.852915 2.663718 0.000000 2.637206 5.203057 7.192093 9.469657 2.182452 2.785051 4.499928 4.146427 3.857511 3.508291 1.103308 5.867069 4.861902 6.593486 6.133118 8.020157 8.852692 8.556767 3.242880 2.476816 3.770790 4.361817 3.846602 1.793599 0.000000 2.623696 5.835017 7.166780 9.427909 2.177293 3.508907 4.871409 4.720669 3.997407 2.771997 1.103217 6.235738 4.847980 6.833873 6.208868 8.275014 9.013471 8.587529 3.889042 3.723336 2.534778 3.781336 3.154409 1.791136 1.788870 0.000000 4.624027 2.563056 4.640073 6.238778 4.918971 4.193320 2.151361 2.694885 3.437196 5.166795 6.359834 1.096359 3.938475 2.186688 3.449307 2.795303 4.163860 4.998354 4.810724 4.558538 5.927925 4.381212 5.771098 6.904042 6.523753 6.988515 0.000000 2.603421 5.848054 2.610896 4.784901 4.097300 4.879034 3.468920 4.710257 2.179607 4.579285 4.834312 3.934597 1.092129 3.473084 2.172961 4.644138 4.868597 4.080241 5.921956 5.012069 4.417769 4.468124 5.675685 5.892948 4.885651 4.682897 5.030574 0.000000 6.323573 5.151351 3.930045 4.568833 7.039747 6.588840 4.173933 5.173331 4.945253 7.210011 8.450166 2.770358 4.668492 2.193421 3.461196 1.096051 2.146870 3.477630 7.326284 6.855806 7.732021 6.344194 7.971251 9.155340 8.557007 8.895568 2.591446 5.611489 0.000000 7.522966 7.435464 3.453526 2.697507 8.577016 8.445217 5.920215 7.197904 6.178858 8.743843 9.869878 4.685627 5.333499 3.466736 3.930770 2.166796 1.092540 2.169093 9.322969 8.641756 9.009438 7.936552 9.657451 10.730948 9.925265 10.102269 4.906612 5.931842 2.507958 0.000000 1.0014330 0.2324979 0.1975578 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7814 LenP2D= 26105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.26D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.156598354928 -839.990832313490 0.165766041438 -840.372908232169 -0.382075918679 -840.415407914398 -0.042499682229 -840.508750560867 -0.093342646468 -840.526974315432 -0.018223754565 -840.528880845832 -0.001906530400 -840.529092023418 -0.000211177585 -840.529120401728 -0.000028378311 -840.529122303664 -0.000001901936 -840.529107766526 0.000014537138 -840.529107940278 -0.000000173752 -840.529108032387 -0.000000092109 -840.529108205991 -0.000000173603 -840.529108213946 -0.000000007955 -840.529108214241 -0.000000000296 -840.529108214280 -0.000000000039 -840.529108214294 -0.000000000014 -840.529108214296 -0.000000000002 -840.529108214 19 8.377033122756e+02 -4.513107960567e+03 1.559348488021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88219820e+00 -3.96729007e-01 1.70833001e-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 8 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 0.011689295 0.014870390 -0.008486734 -0.006477482 -0.059406236 0.006771923 -0.022998472 0.016769102 -0.002628155 0.022439562 0.030175360 -0.001426226 -0.048754146 0.001999349 0.006470994 0.003986793 0.000049770 0.004601936 -0.010601348 -0.019478633 0.002747553 0.006355095 0.032566463 -0.004323548 0.016691644 0.014640024 -0.001572322 0.007660248 -0.001508216 0.003405342 0.003797263 0.006020365 -0.004397617 -0.000798554 0.003179067 -0.000331501 0.010103419 0.012902983 -0.001087450 0.011060673 -0.031520653 0.003441770 0.005588688 0.025018632 -0.002938153 -0.030970197 -0.010504301 -0.000643056 0.021008891 0.013401967 -0.000024188 0.009397829 -0.042050850 0.004084075 -0.003970967 -0.001498391 -0.000032654 -0.002748360 0.002758764 -0.007173968 -0.001032432 0.005717751 -0.000558986 0.004401078 -0.006035981 0.002774034 -0.004715586 -0.002042391 0.000099252 -0.003565220 -0.003106883 0.002292582 0.000254792 -0.001680537 -0.005975367 0.000587332 0.004391979 0.004070312 -0.004062204 -0.004627244 0.000112338 0.000073246 0.004191602 0.000038308 -0.001795367 -0.007787668 0.000552907 0.007394488 0.002594414 0.000136599 0.059406236 0.013795014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -840.547397680485 -840.547522706009 -0.000125025524 -840.547489991393 0.000032714616 -840.547527771439 -0.000037780046 -840.547523252603 0.000004518836 -840.547521615102 0.000001637501 -840.547523795531 -0.000002180429 -840.547523714528 0.000000081003 -840.547523842690 -0.000000128162 -840.547523843300 -0.000000000610 -840.547523843705 -0.000000000406 -840.547523843727 -0.000000000022 -840.547523843707 0.000000000020 -840.547523844 13 8.366129990053e+02 -4.475054061428e+03 1.541118708410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831505 -18.817228 -18.768548 -18.766878 -10.041762 -10.005318 -10.005146 -10.002706 -9.999268 -9.954613 -9.949543 -9.943596 -9.940044 -9.939870 -9.930671 -9.927418 -9.910440 -9.909237 -1.022743 -0.995784 -0.960897 -0.958417 -0.815950 -0.774855 -0.764073 -0.726737 -0.703340 -0.674472 -0.650684 -0.618756 -0.610015 -0.586329 -0.557809 -0.541440 -0.499340 -0.490517 -0.469359 -0.457859 -0.440667 -0.431597 -0.424695 -0.419843 -0.417264 -0.405852 -0.394312 -0.386617 -0.380196 -0.374942 -0.370217 -0.366838 -0.358982 -0.355653 -0.349263 -0.340744 -0.335010 -0.321361 -0.315214 -0.312058 -0.297253 -0.269793 -0.241116 -0.237442 -0.218241 -0.217013 -0.115991 -0.105577 -0.049305 -0.029774 0.019879 0.031617 0.047140 0.065080 0.085770 0.090650 0.093704 0.102288 0.105508 0.113777 0.121006 0.123288 0.132686 0.137743 0.141255 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0.20828 1.17424 0.81407 0.74231 0.57591 0.89326 0.95320 0.81579 0.12350 0.19347 0.24299 1.17424 0.81393 0.74804 0.42183 0.92833 0.89451 0.82479 -0.13257 -0.30512 0.22892 1.17445 0.81377 0.77446 0.35875 0.81994 0.91507 0.79294 -0.02182 -0.01956 0.18854 1.17444 0.81398 0.76205 0.52805 0.92341 0.95572 0.71579 -0.00838 0.17020 0.22205 1.17434 0.81416 0.75240 0.52900 0.95851 0.87793 0.79438 0.10910 0.04924 0.25038 1.17464 0.81392 0.80273 0.26030 0.78121 0.90183 0.75914 0.06803 0.15094 0.16728 0.50588 0.24471 0.50398 0.24288 0.50849 0.25202 0.50995 0.24867 0.50753 0.26828 0.50783 0.27842 0.50888 0.25785 0.50824 0.25290 0.50778 0.20497 0.50483 0.20288 0.51293 0.23208 0.50814 0.23607 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 O 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 -0.265574 -0.208264 -0.241228 -0.186097 0.311161 -0.540844 0.183858 0.070983 0.257252 -0.710832 -0.716642 -0.568668 -0.528735 0.403097 0.203455 -0.257297 -0.309436 0.119998 0.249407 0.253145 0.239492 0.241380 0.224186 0.213749 0.233262 0.238863 0.287248 0.292292 0.254994 0.255795 0.00000 -1.88979848e+00 -3.90625048e-01 1.84778928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8034 -0.9929 0.4697 4.9274 -108.9695 -113.1024 -103.0770 -25.9584 1.0934 1.1796 -0.5865 -4.7194 5.3060 -25.9584 1.0934 1.1796 -146.5746 14.3580 -9.1697 32.9224 -55.4779 5.5846 2.2924 1.0557 0.3460 -4.7504 -5793.5811 -1259.1647 -286.2370 -404.8957 50.1060 -106.8590 13.6521 35.7384 12.6406 -1223.5813 -940.5948 -251.3920 10.6918 15.8570 27.4581 0 -840.5475238 5.686E-9 1.363E-4 -0.4360777,-3.5087861,3.9448637,-19.2994427,0.8129397,0.8769897 C01 [X(C14H12O4)] -1.8897985 -0.390625 0.1847789 @ -0.000444580 -0.000159512 0.000092282 0.000011101 0.000097248 0.000041485 -0.000443232 0.000229578 -0.000012708 -0.000190666 0.000003248 0.000037986 0.000381663 0.000274527 -0.000119426 -0.000090571 0.000061781 -0.000011386 0.000107155 0.000112346 0.000054434 -0.000069750 -0.000439652 -0.000120056 0.000092582 0.000021054 0.000031037 -0.000059734 -0.000021609 0.000022195 -0.000085150 0.000032144 -0.000016842 -0.000131963 -0.000085981 0.000012355 0.000025796 0.000080793 -0.000006166 0.000038809 0.000066400 -0.000007527 0.000135069 -0.000037214 -0.000001726 -0.000079510 -0.000064427 -0.000006083 -0.000019189 0.000058125 0.000027347 0.000690120 -0.000238962 -0.000082945 -0.000016837 0.000006922 0.000030027 0.000014981 -0.000017417 -0.000011001 0.000017300 0.000042033 0.000019008 0.000045928 -0.000028801 0.000038668 0.000007196 -0.000005482 -0.000001891 0.000021925 -0.000019129 0.000023175 -0.000002231 0.000013754 -0.000034507 0.000023072 0.000039742 0.000016877 0.000011669 -0.000012120 -0.000001751 -0.000011487 0.000020523 -0.000003332 -0.000027603 -0.000041798 -0.000006279 0.000048137 0.000011885 -0.000003247 232.1473999999999 AuxInfo=1/0/N:10,11,16,17,12,13,6,14,7,8,15,9,18,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:30OO1OO1CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;;s2s6s7;s1s7;s5;s5;s7;s9;s12;s3s13s14;s14;s16;s3s4s17;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000177751 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:10,11,16,17,12,13,6,14,7,8,15,9,18,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:30OO1OO1CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;;s2s6s7;s1s7;s5;s5;s7;s9;s12;s3s13s14;s14;s16;s3s4s17;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1412.inp" -scrdir="/scratch/" chk=000177751-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 000177751 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 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000686 0.000144 0.004664 0.001279 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.772779e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.7747839520 204 480 204 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 30 30 30 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 0 232.1473999999999 AuxInfo=1/0/N:10,11,16,17,12,13,6,14,7,8,15,9,18,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:30OO1OO1CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;;s2s6s7;s1s7;s5;s5;s7;s9;s12;s3s13s14;s14;s16;s3s4s17;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.201815 0.000000 4.765367 6.490908 0.000000 7.072717 8.447282 2.309731 0.000000 1.526633 3.683445 6.115680 8.417754 0.000000 2.495931 2.448128 6.465991 8.711401 1.545490 0.000000 2.479320 2.417829 4.216893 6.347223 2.895292 2.539943 0.000000 2.939128 1.265906 5.698010 7.814407 2.563069 1.528863 1.483535 0.000000 1.386631 3.700819 3.678151 5.971508 2.491399 2.861301 1.438111 2.533757 0.000000 2.472821 4.014492 6.423524 8.644132 1.541144 2.565943 3.390649 3.117348 3.125772 0.000000 2.402250 4.963686 7.157306 9.460051 1.531890 2.552558 4.308332 3.911410 3.692086 2.549405 0.000000 3.742096 2.898682 3.727821 5.557891 4.294476 3.848919 1.410274 2.514920 2.454027 4.613485 5.713838 0.000000 2.379295 4.890245 2.386580 4.695335 3.757860 4.262683 2.476208 3.828659 1.410702 4.237693 4.775293 2.842524 0.000000 4.231576 4.310273 2.463483 4.148627 5.149659 4.991112 2.463014 3.819027 2.845985 5.439323 6.486908 1.412436 2.484626 0.000000 3.665519 5.114288 1.393478 3.590407 4.900471 5.125549 2.823803 4.305385 2.423776 5.254772 6.059062 2.442018 1.404025 1.437513 0.000000 5.674195 5.284329 2.834120 3.656532 6.575073 6.327301 3.810548 5.038766 4.290027 6.786280 7.929211 2.524761 3.777073 1.445988 2.471577 0.000000 6.436810 6.613334 2.478944 2.432403 7.518933 7.446510 4.924390 6.260596 5.101168 7.720549 8.792759 3.772520 4.242493 2.462010 2.839117 1.377498 0.000000 6.123144 7.215437 1.469885 1.242886 7.395825 7.586396 5.167096 6.620356 4.926360 7.635466 8.523992 4.321444 3.759670 2.910092 2.503687 2.486316 1.461194 0.000000 3.464935 2.593080 7.495512 9.723684 2.191156 1.103489 3.443391 2.156694 3.900935 2.811000 2.886303 4.653543 5.310885 5.895006 6.138374 7.174137 8.355481 8.578132 0.000000 2.766586 2.973788 6.619497 8.842372 2.177159 1.109444 2.967569 2.144168 3.166536 3.513201 2.706168 4.197787 4.458795 5.256288 5.330145 6.571752 7.647364 7.746606 1.784591 0.000000 2.685185 5.055593 6.435698 8.611179 2.181678 3.517066 4.084735 4.088992 3.481324 1.102860 2.770156 5.249733 4.319647 5.852201 5.428754 7.191414 7.974734 7.708946 3.832997 4.340572 0.000000 2.766613 3.544673 5.912183 8.047393 2.205943 2.815465 2.880353 2.780266 2.901784 1.103979 3.516789 3.892679 3.942327 4.724332 4.719882 5.984029 6.955909 6.997976 3.129742 3.845816 1.790292 0.000000 3.443753 4.206629 7.488440 9.696623 2.180608 2.846186 4.177791 3.552716 4.128614 1.104750 2.828341 5.380018 5.310876 6.341850 6.285299 7.651482 8.659562 8.662483 2.644835 3.823655 1.791514 1.785272 0.000000 3.392118 5.157088 8.153956 10.461966 2.175585 2.834037 4.983435 4.295585 4.591522 2.832399 1.104419 6.388471 5.768035 7.298452 7.000771 8.724021 9.668400 9.488656 2.728885 3.062119 3.157727 3.852914 2.663717 0.000000 2.637205 5.203057 7.192093 9.469657 2.182453 2.785051 4.499928 4.146427 3.857511 3.508292 1.103308 5.867068 4.861902 6.593486 6.133118 8.020157 8.852691 8.556766 3.242880 2.476815 3.770790 4.361817 3.846602 1.793600 0.000000 2.623696 5.835018 7.166780 9.427909 2.177293 3.508907 4.871409 4.720669 3.997407 2.771997 1.103217 6.235738 4.847980 6.833873 6.208868 8.275014 9.013471 8.587528 3.889043 3.723337 2.534779 3.781336 3.154409 1.791135 1.788870 0.000000 4.624026 2.563055 4.640073 6.238779 4.918971 4.193320 2.151361 2.694886 3.437197 5.166795 6.359835 1.096359 3.938474 2.186688 3.449307 2.795302 4.163860 4.998353 4.810724 4.558539 5.927925 4.381213 5.771099 6.904042 6.523753 6.988515 0.000000 2.603421 5.848055 2.610896 4.784901 4.097300 4.879035 3.468920 4.710258 2.179607 4.579284 4.834312 3.934597 1.092130 3.473084 2.172961 4.644138 4.868597 4.080241 5.921957 5.012070 4.417768 4.468124 5.675684 5.892947 4.885651 4.682897 5.030575 0.000000 6.323573 5.151351 3.930045 4.568833 7.039748 6.588840 4.173933 5.173332 4.945254 7.210011 8.450166 2.770359 4.668491 2.193421 3.461196 1.096051 2.146869 3.477630 7.326284 6.855807 7.732022 6.344195 7.971252 9.155340 8.557007 8.895569 2.591446 5.611490 0.000000 7.522965 7.435464 3.453527 2.697508 8.577016 8.445216 5.920215 7.197904 6.178858 8.743842 9.869878 4.685627 5.333499 3.466735 3.930770 2.166796 1.092540 2.169094 9.322969 8.641756 9.009438 7.936552 9.657451 10.730948 9.925265 10.102269 4.906611 5.931842 2.507957 0.000000 C14H12O4 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 0 232.1473999999999 AuxInfo=1/0/N:10,11,16,17,12,13,6,14,7,8,15,9,18,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:30OO1OO1CCC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;;s2s6s7;s1s7;s5;s5;s7;s9;s12;s3s13s14;s14;s16;s3s4s17;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0014328 0.2324979 0.1975578 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= 8778 NPrTT= 45564 LenC2= 7814 LenP2D= 26105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.26D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.187544497669 -839.939000758721 0.248543738948 -840.378848406564 -0.439847647844 -840.378754298864 0.000094107701 -840.483133089360 -0.104378790496 -840.543731461622 -0.060598372262 -840.546672627592 -0.002941165970 -840.547454774564 -0.000782146972 -840.547533367765 -0.000078593201 -840.547537874516 -0.000004506751 -840.547510014901 0.000027859615 -840.547508676468 0.000001338432 -840.547510543759 -0.000001867291 -840.547510487476 0.000000056284 -840.547510602846 -0.000000115370 -840.547510607919 -0.000000005073 -840.547510608159 -0.000000000240 -840.547510608198 -0.000000000039 -840.547510608215 -0.000000000016 -840.547510608 19 8.366130895477e+02 -4.475054125572e+03 1.541118741464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940972. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.63D-15 1.08D-09 XBig12= 1.04D+03 2.43D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 2.91D+02 2.78D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 1.56D+00 1.34D-01. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 8.46D-04 2.14D-03. 70 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 1.70D-07 4.17D-05. 12 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 1.57D-11 2.13D-07. 2 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 2.81D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 444 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.774 10.814 161.545 -5.040 3.348 85.751 617.305 77.556 373.756 -14.703 15.620 133.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1853.700S 2017-09-14T13:38:56.000+02:00 -18.83150 -18.81722 -18.76855 -18.76688 -10.04176 -10.00532 -10.00514 -10.00270 -9.99927 -9.95461 -9.94954 -9.94360 -9.94004 -9.93987 -9.93067 -9.92742 -9.91044 -9.90924 -1.02274 -0.99578 -0.96090 -0.95842 -0.81595 -0.77485 -0.76407 -0.72674 -0.70334 -0.67447 -0.65068 -0.61876 -0.61001 -0.58633 -0.55781 -0.54144 -0.49934 -0.49052 -0.46936 -0.45786 -0.44067 -0.43160 -0.42469 -0.41984 -0.41726 -0.40585 -0.39431 -0.38662 -0.38020 -0.37494 -0.37022 -0.36684 -0.35898 -0.35565 -0.34926 -0.34074 -0.33501 -0.32136 -0.31521 -0.31206 -0.29725 -0.26979 -0.24112 -0.23744 -0.21824 -0.21701 -0.11599 -0.10558 -0.04930 -0.02978 0.01988 0.03162 0.04714 0.06508 0.08577 0.09065 0.09370 0.10229 0.10551 0.11378 0.12101 0.12329 0.13269 0.13774 0.14126 0.14926 0.15125 0.15852 0.16858 0.17295 0.17914 0.18702 0.19360 0.20884 0.21152 0.21862 0.22721 0.22984 0.23933 0.24782 0.25707 0.26940 0.27268 0.28078 0.28546 0.29100 0.29400 0.30209 0.31845 0.32413 0.33060 0.33203 0.34017 0.34688 0.34848 0.35135 0.35908 0.37072 0.37383 0.37544 0.38417 0.38907 0.40061 0.41182 0.41772 0.43429 0.44015 0.45145 0.45975 0.46573 0.48760 0.49560 0.50098 0.50514 0.52044 0.53751 0.55074 0.55610 0.56923 0.58875 0.60297 0.62912 0.64850 0.67729 0.71840 0.73153 0.74648 0.75371 0.77912 0.80487 0.80911 0.81027 0.82586 0.84197 0.85576 0.87841 0.89452 0.90374 0.91480 0.92401 0.94163 0.95185 0.96919 0.98337 0.99759 1.03907 1.05071 1.06010 1.06815 1.09364 1.09903 1.11444 1.11973 1.14025 1.15119 1.16252 1.17673 1.22318 1.23869 1.27711 1.34663 1.35969 1.37625 1.40841 1.64821 1.66895 1.72459 1.80659 22.25372 22.41037 22.45980 22.48900 22.51041 22.55183 22.58427 22.60854 22.62294 22.63669 22.65709 22.70001 22.71700 22.76899 41.49708 41.53383 41.54282 41.56506 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 O 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 -0.265593 -0.208278 -0.241233 -0.186097 0.311227 -0.540895 0.183821 0.071031 0.257238 -0.710873 -0.716662 -0.568638 -0.528723 0.403053 0.203476 -0.257268 -0.309457 0.120007 0.249414 0.253156 0.239497 0.241376 0.224191 0.213753 0.233269 0.238871 0.287238 0.292304 0.254992 0.255801 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 O O O O C C C C C C C C C C C C C C -0.265593 -0.208278 -0.241233 -0.186097 0.311227 -0.038325 0.183821 0.071031 0.257238 -0.005808 -0.030769 -0.281400 -0.236419 0.403053 0.203476 -0.002276 -0.053655 0.120007 0.00000 1.88643620e+00 4.20371230e-01 1.50461841e-01 3.00773936e+02 1.08144274e+01 1.61545161e+02 -5.04011125e+00 3.34780246e+00 8.57506504e+01 -14.8400 -6.3986 -3.5739 -0.0009 -0.0006 0.0002 51.3678 65.1779 97.8214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.3365 65.1395 97.8167 121.7677 149.9902 156.8351 175.2843 217.1959 242.1843 255.7080 269.9196 294.3605 306.4768 331.6443 400.7601 415.5920 425.3179 444.2351 452.5487 465.4493 476.3133 514.2079 561.6702 576.2973 615.8689 642.4341 646.9325 701.6230 715.4979 745.1932 755.7040 780.7644 812.6902 828.3338 833.3219 861.6341 877.7133 909.0888 933.1956 939.2380 960.7240 989.1900 1007.9617 1024.9622 1039.7768 1101.6289 1125.5528 1167.2794 1186.3198 1206.2532 1214.8564 1240.7122 1248.0156 1266.1953 1295.2104 1318.5192 1375.9170 1383.9906 1399.1977 1406.6029 1423.7066 1434.6503 1453.8130 1463.8344 1471.7485 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2.1240 2.4267 0.6967 1.1190 1.6953 0.7247 0.9239 0.7281 0.7745 1.0391 0.7742 0.8612 1.7626 2.3842 1.1388 1.7927 1.4967 1.6306 2.5438 1.2732 1.7279 1.8193 2.1984 3.3650 2.1074 2.8978 1.4245 1.3890 6.4058 1.3291 5.8594 1.3208 1.3235 1.3683 4.5288 1.4537 14.0831 13.9352 11.6523 13.0390 18.4876 5.5851 5.4683 5.4874 6.1128 6.1754 6.2174 6.2356 6.2487 6.3372 6.3472 6.5477 6.5698 0.9394 8.5642 2.5125 1.1332 0.5850 2.5359 0.1809 0.9467 1.2133 0.5124 0.8317 1.7648 1.4244 2.7521 7.2866 0.3024 3.9274 1.8687 4.0697 2.1853 22.1993 4.4137 20.6104 12.0923 0.6726 42.9754 1.6193 2.9921 18.2802 6.4867 7.0949 4.3442 15.5371 33.8993 19.5021 64.1741 33.5143 9.6851 2.5885 27.9966 2.9179 1.7313 2.6005 2.1492 180.0452 11.6231 160.8667 30.8131 3.5241 277.4191 74.6469 14.4687 9.9238 14.8929 56.6193 55.6734 88.8188 26.5770 21.2669 41.7604 27.8518 59.4188 5.5689 3.9360 7.3456 31.5029 14.3736 62.7147 465.7830 58.9122 561.1196 422.8738 8.5107 9.6231 16.6115 5.8427 25.4450 18.1828 16.8801 29.5514 4.9833 5.0628 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