Gaussian 09 GINC-KIMIK2026 CBGUSER 000168876 EM64L-G09RevD.01 8-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 300.1336999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,12,13,15,16,14,9,2,3,5,6,7,8,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,19.1,20.1/rA:36OOOOOOO1O1OCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s5s10;s1s11;s1s4s12;s6s7s13;s4s8;s16;s9s17;s17;s18;s19;s20s21;s10;s11;s12;s13;s14;s2;s3;s5;s6;s19;s20;s21;s22;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3983.inp" -scrdir="/scratch/" chk=000168876.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000168876 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 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 16 17 17 18 19 19 20 20 21 21 22 13 14 10 28 11 29 14 16 12 30 15 31 15 16 18 36 11 12 23 13 24 14 25 15 26 27 17 18 19 20 21 32 22 33 22 34 35 1.4231 1.4254 1.4284 0.9725 1.4266 0.9725 1.4272 1.3595 1.4274 0.9725 1.3554 0.9809 1.2221 1.2212 1.3627 0.9726 1.5289 1.529 1.0971 1.5237 1.097 1.5289 1.0971 1.4945 1.097 1.0988 1.4847 1.3806 1.3814 1.3949 1.395 1.0861 1.395 1.0868 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 11 14 12 15 18 2 2 2 11 11 12 3 3 3 10 10 13 5 5 5 10 10 14 1 1 1 11 11 15 1 1 1 4 4 12 6 6 7 4 4 8 16 16 18 9 9 17 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 4 5 6 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 28 29 16 30 31 36 11 12 23 12 23 23 10 13 24 13 24 24 10 14 25 14 25 25 11 15 26 15 26 26 4 12 27 12 27 27 7 13 13 8 17 17 18 19 19 17 20 20 21 32 32 22 33 33 22 34 34 21 35 35 112.3764 107.4114 108.063 115.853 107.3509 111.9435 109.0765 108.016 109.5049 106.3816 111.3999 111.1474 110.2287 109.0922 108.7218 107.1988 110.7596 109.8607 111.1129 109.3654 108.2729 107.0532 111.2254 110.4273 110.3759 111.0923 103.2998 109.6701 110.9862 113.1651 108.1367 109.7396 110.3594 110.257 107.9578 108.0506 110.4143 124.2671 110.6818 125.051 126.1713 110.563 123.2657 119.8911 118.0773 122.0316 121.9115 119.0959 118.9926 118.9842 122.6599 118.3494 119.999 120.8064 119.1946 119.9829 120.0293 119.9873 120.0095 120.0067 119.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 14 14 14 13 13 13 28 28 28 29 29 29 16 16 16 14 14 30 30 30 31 31 36 36 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 3 3 3 10 10 10 24 24 24 5 5 5 10 10 10 25 25 25 1 1 11 11 26 26 4 4 8 8 16 16 19 19 16 16 18 18 9 9 17 17 17 17 32 32 18 18 33 33 19 19 34 34 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 13 13 13 14 14 14 10 10 10 11 11 11 14 14 14 16 16 12 12 12 15 15 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 11 15 26 4 12 27 11 12 23 10 13 24 1 12 27 8 17 10 14 25 7 13 17 20 3 13 24 3 13 24 3 13 24 5 14 25 5 14 25 5 14 25 1 15 26 1 15 26 1 15 26 1 4 27 1 4 27 1 4 27 6 7 6 7 6 7 18 19 18 19 9 20 9 20 21 32 21 32 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 35 62.5365 -178.4106 -63.3115 179.0533 -62.0946 60.1498 57.9649 179.4481 -61.4432 -61.0933 59.7931 179.9941 -59.2713 -179.5931 60.9825 -0.0033 -179.9343 -57.1373 -178.4819 62.5177 0.0062 179.8936 -179.9872 -0.0162 -71.6205 168.7466 45.6193 168.0776 48.4447 -74.6826 44.7257 -74.9072 161.9655 72.3551 -168.1042 -45.2004 -168.2239 -48.6832 74.2206 -44.35 75.1906 -161.9056 -174.5094 71.1577 -50.6296 -54.6545 -168.9874 69.2253 67.7458 -46.5871 -168.3744 174.7244 -65.3435 52.5726 54.5354 174.4674 -67.6165 -68.3979 51.5341 169.4502 177.336 -2.7776 -63.5378 116.3486 61.1431 -118.9705 -150.071 29.9435 29.9956 -149.9899 -0.01 -179.981 179.9749 0.0039 -179.9863 0.9563 0.0285 -179.0288 -179.9909 0.0037 -0.019 179.9755 -0.0458 -179.7934 179.0524 -0.6952 0.0015 179.952 -179.9931 -0.0426 0.0312 -179.9193 179.779 -0.1715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10830 LenP2D= 34353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.88D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00172 0.00511 0.00677 0.00820 0.01029 0.01303 0.01357 0.01683 0.01894 0.02096 0.02148 0.02155 0.02156 0.02158 0.02177 0.02195 0.02229 0.02248 0.02273 0.02361 0.03085 0.03194 0.04371 0.04770 0.04945 0.05054 0.05371 0.05643 0.05832 0.06067 0.06184 0.06371 0.06686 0.07012 0.07352 0.08360 0.09476 0.10954 0.11604 0.14819 0.15762 0.15983 0.15997 0.16001 0.16011 0.16040 0.16248 0.16350 0.16639 0.17588 0.18288 0.19257 0.20048 0.20701 0.21973 0.22458 0.23067 0.24289 0.24678 0.25009 0.25876 0.27288 0.28440 0.28668 0.29047 0.29182 0.30194 0.31812 0.33840 0.33956 0.34038 0.34140 0.34212 0.35076 0.35208 0.35267 0.35311 0.35533 0.37666 0.38579 0.39932 0.41090 0.41624 0.42145 0.42605 0.43423 0.45034 0.46367 0.46810 0.48209 0.49074 0.49293 0.51186 0.51615 0.52429 0.52695 0.52867 0.52944 0.54087 0.93468 0.94145 RFO step: Lambda=-7.55341579D-08. 1 2 3 0.00234502 0.00000291 0.00000000 0.00000218 0.00000014 0.00000014 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.76232 2.80449 2.76750 1.87403 2.76173 1.88110 2.70910 2.72579 2.75675 1.87604 2.69051 1.88036 2.33718 2.35386 2.63451 1.87343 2.90205 2.90542 2.10354 2.95379 2.09851 2.89889 2.09702 2.88653 2.10771 2.09723 2.80237 2.70198 2.69078 2.68096 2.65709 2.06341 2.65955 2.07497 2.67522 2.06750 2.07006 1.94824 1.87803 1.88461 2.02497 1.86621 1.90992 1.92645 1.94377 1.85130 1.91720 1.97365 1.87666 1.90099 1.82829 1.98106 1.94470 1.88827 1.92062 1.89889 1.92050 1.88497 1.94547 1.89499 1.90784 1.90929 1.91410 1.85649 1.94765 1.97910 1.88392 1.88350 1.83777 1.90842 1.91548 1.91175 1.93029 1.95632 2.12658 1.91026 2.24633 2.11810 1.91823 2.24683 2.12185 2.09891 2.06241 2.07960 2.10773 2.09585 2.12352 2.05451 2.10516 2.10329 2.08431 2.09558 2.08503 2.09699 2.10117 2.09627 2.08649 2.10043 1.10312 -3.03352 -0.98352 3.11250 -1.11803 1.03452 0.96334 3.11750 -1.11383 -2.99135 -0.93515 1.21577 -1.62893 2.60385 0.43914 -0.06453 3.08401 -0.89822 -2.96400 1.22137 0.02571 -3.11172 -3.14071 -0.00294 -1.14190 3.02285 0.95034 3.05852 0.94008 -1.13243 0.95932 -1.15912 3.05155 1.12742 -3.09616 -1.01448 -3.02048 -0.96088 1.12081 -0.93521 1.12439 -3.07711 -3.00444 1.20647 -0.87916 -0.98335 -3.05563 1.14193 1.10291 -0.96937 -3.05500 3.08615 -1.19142 0.95798 1.00414 3.00975 -1.12404 -1.07664 0.92897 3.07837 -2.90994 0.23619 -0.80476 2.34137 1.28110 -1.85595 3.08266 -0.06426 -0.05133 3.08494 -0.01153 3.13386 3.13528 -0.00252 -3.13403 0.00600 0.00242 -3.14074 -3.13664 0.00424 0.00109 -3.14122 -0.00085 3.13999 -3.14083 0.00001 0.00053 -3.14113 -3.14034 0.00118 -0.00066 3.14100 -3.14150 0.00017 0.00004 0.00000 0.00004 0.00001 0.00000 0.00005 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00004 0.00004 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00005 -0.00002 -0.00004 0.00005 -0.00002 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -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 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 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 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2.76235 2.80451 2.76757 1.87403 2.76154 1.88120 2.70898 2.72577 2.75672 1.87610 2.69075 1.88040 2.33719 2.35388 2.63453 1.87344 2.90194 2.90543 2.10356 2.95404 2.09859 2.89896 2.09703 2.88642 2.10766 2.09724 2.80242 2.70204 2.69079 2.68092 2.65711 2.06339 2.65956 2.07497 2.67519 2.06750 2.07007 1.94826 1.87812 1.88474 2.02504 1.86618 1.90984 1.92646 1.94382 1.85131 1.91713 1.97370 1.87671 1.90088 1.82847 1.98080 1.94475 1.88841 1.92053 1.89887 1.92049 1.88509 1.94550 1.89476 1.90792 1.90928 1.91445 1.85643 1.94778 1.97846 1.88381 1.88380 1.83780 1.90838 1.91543 1.91182 1.93037 1.95625 2.12654 1.91001 2.24663 2.11796 1.91840 2.24680 2.12170 2.09912 2.06235 2.07944 2.10782 2.09592 2.12351 2.05447 2.10520 2.10324 2.08430 2.09564 2.08505 2.09696 2.10118 2.09629 2.08647 2.10042 1.10239 -3.03485 -0.98445 3.11232 -1.11813 1.03427 0.96321 3.11749 -1.11401 -2.99033 -0.93399 1.21675 -1.62881 2.60398 0.43926 -0.06355 3.08480 -0.89747 -2.96304 1.22224 0.02591 -3.11218 -3.14095 -0.00304 -1.14227 3.02261 0.95009 3.05805 0.93975 -1.13277 0.95891 -1.15939 3.05127 1.12685 -3.09673 -1.01513 -3.02094 -0.96134 1.12025 -0.93565 1.12396 -3.07764 -3.00372 1.20742 -0.87812 -0.98247 -3.05452 1.14313 1.10376 -0.96829 -3.05383 3.08678 -1.19075 0.95874 1.00483 3.01048 -1.12321 -1.07591 0.92974 3.07924 -2.91353 0.23188 -0.80832 2.33708 1.27722 -1.86056 3.08472 -0.06206 -0.04948 3.08693 -0.01132 3.13393 3.13535 -0.00259 -3.13417 0.00592 0.00242 -3.14068 -3.13670 0.00417 0.00118 -3.14114 -0.00078 3.14005 -3.14082 0.00000 0.00052 -3.14114 -3.14035 0.00118 -0.00072 3.14094 -3.14155 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000014 0.008650 0.002345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.142060e-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 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 16 17 17 18 19 19 20 20 21 21 22 13 14 10 28 11 29 14 16 12 30 15 31 15 16 18 36 11 12 23 13 24 14 25 15 26 27 17 18 19 20 21 32 22 33 22 34 35 1.4618 1.4841 1.4645 0.9917 1.4614 0.9954 1.4336 1.4424 1.4588 0.9928 1.4238 0.995 1.2368 1.2456 1.3941 0.9914 1.5357 1.5375 1.1131 1.5631 1.1105 1.534 1.1097 1.5275 1.1154 1.1098 1.483 1.4298 1.4239 1.4187 1.4061 1.0919 1.4074 1.098 1.4157 1.0941 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 10 11 14 12 15 18 2 2 2 11 11 12 3 3 3 10 10 13 5 5 5 10 10 14 1 1 1 11 11 15 1 1 1 4 4 12 6 6 7 4 4 8 16 16 18 9 9 17 17 17 21 18 18 22 19 19 22 20 20 21 1 2 3 4 5 6 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 14 28 29 16 30 31 36 11 12 23 12 23 23 10 13 24 13 24 24 10 14 25 14 25 25 11 15 26 15 26 26 4 12 27 12 27 27 7 13 13 8 17 17 18 19 19 17 20 20 21 32 32 22 33 33 22 34 34 21 35 35 111.6262 107.6032 107.9803 116.0225 106.926 109.4302 110.3773 111.37 106.0717 109.8476 113.0815 107.5248 108.9186 104.7531 113.5065 111.4229 108.1899 110.0436 108.7982 110.0365 108.0009 111.4671 108.5747 109.3112 109.394 109.6698 106.3688 111.5919 113.3939 107.9404 107.9168 105.2967 109.3446 109.7491 109.535 110.5977 112.0888 121.8442 109.4499 128.7054 121.3582 109.9063 128.734 121.5733 120.2588 118.1673 119.1526 120.7639 120.0831 121.6686 117.7148 120.6166 120.5098 119.422 120.0681 119.4634 120.1485 120.388 120.1076 119.5469 120.3455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 14 14 14 13 13 13 28 28 28 29 29 29 16 16 16 14 14 30 30 30 31 31 36 36 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 3 3 3 10 10 10 24 24 24 5 5 5 10 10 10 25 25 25 1 1 11 11 26 26 4 4 8 8 16 16 19 19 16 16 18 18 9 9 17 17 17 17 32 32 18 18 33 33 19 19 34 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 6 6 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 13 13 13 14 14 14 10 10 10 11 11 11 14 14 14 16 16 12 12 12 15 15 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 11 15 26 4 12 27 11 12 23 10 13 24 1 12 27 8 17 10 14 25 7 13 17 20 3 13 24 3 13 24 3 13 24 5 14 25 5 14 25 5 14 25 1 15 26 1 15 26 1 15 26 1 4 27 1 4 27 1 4 27 6 7 6 7 6 7 18 19 18 19 9 20 9 20 21 32 21 32 22 33 22 33 22 34 22 34 21 35 21 35 20 35 20 63.2043 -173.8079 -56.3515 178.3331 -64.0583 59.2739 55.1953 178.6198 -63.8179 -171.3915 -53.5802 69.6586 -93.3309 149.1894 25.1607 -3.6972 176.7008 -51.4641 -169.8245 69.9795 1.4728 -178.2882 -179.9492 -0.1684 -65.4258 173.1967 54.4503 175.2404 53.8628 -64.8836 54.9648 -66.4128 174.8408 64.5966 -177.397 -58.1253 -173.0606 -55.0542 64.2175 -53.5838 64.4226 -176.3056 -172.1415 69.1255 -50.372 -56.3419 -175.0749 65.4276 63.1921 -55.5409 -175.0384 176.8236 -68.2633 54.8881 57.5327 172.4458 -64.4027 -61.6871 53.2261 176.3775 -166.7274 13.5328 -46.1096 134.1506 73.4014 -106.3384 176.6232 -3.6819 -2.941 176.7538 -0.6608 179.5569 179.6381 -0.1441 -179.5666 0.3438 0.1386 -179.951 -179.7162 0.2428 0.0626 -179.9785 -0.0485 179.9083 -179.9563 0.0005 0.0305 -179.9737 -179.9282 0.0676 -0.038 179.9663 -179.9946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1336999999998 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11.943167 8.980237 11.835390 4.345484 2.497714 2.522529 0.000000 6.773377 9.842244 10.196956 5.277051 7.422715 9.875222 8.234153 3.709129 0.991379 8.654993 9.038027 7.503638 7.921533 6.242080 8.550925 3.870239 3.267601 1.972033 4.419702 2.481963 4.673439 3.882713 8.544208 9.429036 7.884523 7.768572 5.975949 10.610930 10.528374 8.382912 10.370867 5.375761 2.286147 5.750835 4.585926 0.000000 0.5007044 0.1348584 0.1197902 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10663 LenP2D= 33737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.05D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1178.86448127703 -1178.72333457052 0.141146706515 -1179.15385001277 -0.430515442250 -1179.14004228787 0.013807724896 -1179.29032405246 -0.150281764589 -1179.32970253482 -0.039378482356 -1179.33011346916 -0.000410934346 -1179.33034250208 -0.000229032918 -1179.33036727418 -0.000024772103 -1179.33033722602 0.000030048165 -1179.33033638074 0.000000845277 -1179.33033770980 -0.000001329059 -1179.33033769946 0.000000010342 -1179.33033777111 -0.000000071647 -1179.33033777343 -0.000000002326 -1179.33033777352 -0.000000000088 -1179.33033777355 -0.000000000026 -1179.33033777 17 1.175978261285e+03 -6.560890296239e+03 2.309146868746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.90645325e-01 5.49601968e-01 -2.85591235e-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 8 8 8 8 8 8 8 8 8 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 -0.019812610 -0.002057567 0.016672671 -0.011089197 0.023672903 0.016928512 0.030709704 0.007824461 0.015502773 0.019890030 0.020407984 0.019547765 -0.015879276 0.008927443 -0.021009778 0.026629570 -0.001692224 -0.014656440 -0.018793823 -0.022561749 0.020947477 0.021755362 -0.027015217 -0.028326201 0.022054416 -0.013077992 -0.006128896 -0.007146730 -0.016021894 0.007726391 -0.006885551 0.001508159 -0.010799312 0.001855733 0.005577714 0.004694645 -0.008302800 -0.007406328 0.002552106 0.008627355 0.016929716 -0.008862542 -0.000298114 0.001274390 -0.003797539 -0.045177982 -0.007185674 0.005613115 0.045530247 0.003247658 -0.008596420 -0.022903039 -0.007704785 0.003101543 -0.016296853 0.021907793 0.005988550 -0.015006071 0.003330122 0.004530698 -0.003681197 0.016012337 0.000527194 -0.009356447 -0.001362889 0.003145902 -0.004537099 -0.006324416 -0.015212403 0.000038921 0.000052424 0.002689437 0.002630667 -0.009975765 0.010126074 0.006843622 0.004418530 -0.011620701 0.002999993 -0.000114072 -0.010610222 0.017606884 -0.000188863 0.000501158 0.003889123 -0.002044349 -0.017638915 0.006756460 0.014857042 0.005098708 0.001289432 -0.010514560 0.005489773 0.007672048 -0.000764254 -0.000611360 -0.003885375 -0.006975011 0.001000886 -0.002167930 0.005647519 0.000623581 -0.006057568 0.000494985 0.001907251 -0.009501907 -0.013103570 0.002954521 0.045530247 0.013479739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1179.37962074786 -1179.37971482107 -0.000094073213 -1179.37973252054 -0.000017699471 -1179.37971969356 0.000012826978 -1179.37973348278 -0.000013789213 -1179.37973409072 -0.000000607948 -1179.37973412285 -0.000000032129 -1179.37973412425 -0.000000001394 -1179.37973412511 -0.000000000866 -1179.37973412518 -0.000000000068 -1179.37973412522 -0.000000000035 -1179.37973413 11 1.174207568516e+03 -6.462551647202e+03 2.261094957322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841800 -18.804397 -18.802694 -18.796206 -18.791100 -18.776265 -18.776186 -18.762705 -18.759465 -10.065054 -10.030043 -10.013254 -9.994801 -9.989472 -9.978135 -9.968922 -9.964742 -9.933217 -9.926940 -9.923145 -9.918895 -9.913052 -1.044207 -1.015371 -0.987432 -0.971875 -0.967993 -0.955384 -0.943040 -0.928190 -0.924414 -0.791248 -0.735739 -0.729194 -0.706952 -0.684990 -0.650276 -0.612383 -0.582474 -0.574244 -0.574006 -0.543771 -0.530341 -0.503678 -0.499953 -0.486460 -0.483617 -0.472510 -0.454591 -0.448920 -0.435089 -0.434624 -0.424142 -0.419928 -0.405361 -0.399103 -0.395264 -0.393411 -0.385658 -0.378759 -0.373185 -0.366730 -0.355513 -0.348879 -0.331978 -0.326662 -0.312007 -0.309479 -0.308176 -0.305716 -0.303370 -0.293900 -0.285698 -0.264245 -0.261072 -0.250732 -0.242468 -0.238070 -0.229449 -0.225672 -0.223051 -0.211975 -0.087996 -0.078399 -0.041137 -0.006755 0.002709 0.015757 0.025053 0.046691 0.060712 0.069309 0.081500 0.087195 0.090092 0.103138 0.107960 0.114301 0.120083 0.124718 0.128456 0.130952 0.139699 0.145815 0.146937 0.153736 0.164131 0.165536 0.170877 0.195047 0.197744 0.200784 0.207743 0.217582 0.222410 0.233951 0.240388 0.251479 0.258623 0.260857 0.269452 0.276064 0.282795 0.290328 0.299410 0.312482 0.323076 0.327714 0.337007 0.339710 0.342237 0.354085 0.355829 0.360854 0.364201 0.372266 0.380673 0.382601 0.393467 0.396334 0.402364 0.408095 0.415362 0.419232 0.420465 0.435248 0.444274 0.456725 0.468217 0.474361 0.477337 0.494126 0.503271 0.509121 0.519303 0.531511 0.539917 0.553355 0.580054 0.592595 0.602866 0.607953 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85922 0.95275 0.92204 0.99684 1.19178 1.20851 0.22541 0.36472 0.37532 1.13232 0.85949 0.94148 0.92390 1.03024 1.08091 1.33315 0.26138 0.38384 0.51525 1.13231 0.85951 0.93888 0.92563 1.00695 1.17843 1.26456 0.28963 0.39700 0.47519 1.13238 0.85926 0.94762 0.91169 0.98242 1.21939 1.22231 0.18477 0.41642 0.41566 1.13234 0.85945 0.94456 0.92732 1.20498 1.02637 1.20860 0.44339 0.25918 0.43979 1.13234 0.85944 0.94716 0.89462 1.05546 1.16168 1.23251 0.29758 0.41842 0.47964 1.13258 0.85908 0.98556 0.84565 1.22960 1.09420 1.04183 0.37067 0.29403 0.30628 1.13255 0.85911 0.97995 0.85755 1.28168 1.05080 1.03940 0.40966 0.32600 0.26881 1.13234 0.85937 0.95442 0.89871 1.14407 1.18574 1.11799 0.33482 0.40521 0.35290 1.17441 0.81398 0.73900 0.55774 0.86868 0.75834 0.93331 0.09642 0.04923 0.16028 1.17444 0.81402 0.74342 0.54721 0.73534 0.88025 0.93417 0.02970 0.11307 0.18808 1.17439 0.81401 0.74218 0.54704 0.86549 0.81562 0.88656 0.08295 0.06635 0.09274 1.17438 0.81399 0.74193 0.57688 0.74952 0.88557 0.94100 0.02168 0.04799 0.13819 1.17450 0.81394 0.75743 0.54947 0.73301 0.84673 0.91413 -0.02559 0.06897 0.15463 1.17469 0.81384 0.80978 0.25359 0.77604 0.85386 0.78851 0.08238 0.14700 0.15261 1.17463 0.81382 0.80573 0.23906 0.87253 0.76109 0.80597 0.06063 0.12594 0.11228 1.17427 0.81391 0.74685 0.48567 0.87383 0.86752 0.89087 -0.05527 0.10680 -0.00757 1.17447 0.81386 0.77587 0.34718 0.95785 0.78764 0.77433 -0.00835 0.11269 0.06769 1.17442 0.81396 0.75828 0.56499 0.95373 0.79609 0.84825 0.08819 0.18181 0.10525 1.17432 0.81415 0.74561 0.53163 0.90014 0.85367 0.88393 0.09670 0.23319 0.16279 1.17437 0.81417 0.75076 0.52773 0.90141 0.83262 0.88577 -0.02980 0.20548 0.18686 1.17445 0.81413 0.76116 0.51657 0.93828 0.79795 0.85577 0.11600 0.13585 0.08041 0.51009 0.26066 0.51077 0.24644 0.50982 0.25176 0.50376 0.24519 0.50628 0.25544 0.47727 0.15209 0.46818 0.14937 0.47915 0.15493 0.46641 0.13278 0.51067 0.20752 0.51268 0.26632 0.51483 0.25004 0.51509 0.25206 0.48389 0.15827 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 O O O O O O O O O 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 -0.229052 -0.461958 -0.468100 -0.291931 -0.445993 -0.478856 -0.159463 -0.205498 -0.385568 -0.151398 -0.159701 -0.087327 -0.091113 0.012792 0.147717 0.228315 0.103100 0.196777 -0.284972 -0.396126 -0.249355 -0.190557 0.229252 0.242789 0.238424 0.251059 0.238278 0.370636 0.382457 0.365917 0.400819 0.281808 0.221002 0.235130 0.232856 0.357839 0.00000 1.29973040e-01 -2.67081923e-01 5.68407677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3304 -0.6789 1.4447 1.6301 -72.5753 -127.3334 -127.9584 -3.7313 3.8126 4.2711 36.7137 -18.0443 -18.6694 -3.7313 3.8126 4.2711 -121.2904 -34.5320 20.2161 25.8164 -114.4161 23.8276 -7.4066 -1.8332 -2.1907 -44.0567 -6771.7239 -1680.8542 -823.2135 -116.7474 287.5489 -124.6853 82.5712 -60.2003 128.0862 -1443.9915 -1400.5142 -419.3005 62.9164 12.1823 -43.1016 0 -1179.3797341 4.927E-9 2.159E-5 27.2957377,-13.4155173,-13.8802204,-2.7741113,2.8345446,3.1754311 C01 [X(C13H14O9)] 0.129973 -0.2670819 0.5684077 @ -0.000062266 -0.000023316 -0.000001254 0.000011620 0.000032917 0.000010196 -0.000024880 0.000027484 -0.000049296 0.000010367 -0.000047891 -0.000016244 -0.000004794 -0.000008528 -0.000008696 -0.000031539 0.000001311 -0.000001608 -0.000015113 -0.000015420 0.000041715 0.000014434 -0.000027218 -0.000030012 0.000031299 0.000002524 -0.000011009 -0.000000001 -0.000051647 0.000036531 -0.000008990 0.000016607 -0.000023063 -0.000005893 0.000025141 -0.000001974 0.000045110 0.000012682 -0.000045937 0.000009277 -0.000002962 0.000012112 0.000041588 0.000008854 -0.000026976 -0.000016382 0.000067522 0.000035103 0.000042985 -0.000002057 0.000002509 -0.000070118 0.000003763 0.000020993 -0.000016822 0.000012176 0.000016623 0.000003945 -0.000005251 -0.000007196 -0.000019500 -0.000006836 0.000000790 0.000015571 0.000010122 0.000009982 -0.000007620 0.000005044 -0.000003743 0.000004600 0.000006045 0.000017501 0.000005711 -0.000004120 0.000003494 0.000016198 0.000007933 0.000000586 0.000004841 0.000003969 -0.000004659 0.000006648 0.000002136 0.000001292 0.000011395 -0.000041386 0.000022474 0.000004303 0.000017767 0.000007016 0.000004895 -0.000015808 -0.000002022 0.000001958 -0.000008055 -0.000005356 0.000001459 -0.000001572 -0.000001026 0.000002008 -0.000000617 0.000002720 -0.000001859 -0.000002867 0.000004109 -0.000004434 0.000001553 -0.000005677 300.1336999999998 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,12,13,15,16,14,9,2,3,5,6,7,8,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,19.1,20.1/rA:36OOOOOOO1O1OCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s5s10;s1s11;s1s4s12;s6s7s13;s4s8;s16;s9s17;s17;s18;s19;s20s21;s10;s11;s12;s13;s14;s2;s3;s5;s6;s19;s20;s21;s22;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000168876 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H14O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.1336999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,12,13,15,16,14,9,2,3,5,6,7,8,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,19.1,20.1/rA:36OOOOOOO1O1OCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s5s10;s1s11;s1s4s12;s6s7s13;s4s8;s16;s9s17;s17;s18;s19;s20s21;s10;s11;s12;s13;s14;s2;s3;s5;s6;s19;s20;s21;s22;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5268.inp" -scrdir="/scratch/" chk=000168876-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 000168876 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 16 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000122 0.000041 0.104877 0.028801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.645521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1847.8694408139 248 584 248 82 82 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 36 36 36 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 0 300.1336999999998 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,12,13,15,16,14,9,2,3,5,6,7,8,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,19.1,20.1/rA:36OOOOOOO1O1OCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s5s10;s1s11;s1s4s12;s6s7s13;s4s8;s16;s9s17;s17;s18;s19;s20s21;s10;s11;s12;s13;s14;s2;s3;s5;s6;s19;s20;s21;s22;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.180734 0.000000 3.782126 2.866205 0.000000 2.319534 4.817025 5.585437 0.000000 3.728001 2.858469 4.819484 2.904174 0.000000 3.641374 5.226011 2.724713 5.952533 6.470198 0.000000 2.761486 6.063647 4.378161 4.866443 6.411173 2.326979 0.000000 3.366691 6.342085 6.510454 2.345653 4.318850 6.501046 5.318856 0.000000 5.808743 8.860905 9.227254 4.303485 6.485176 8.977700 7.395325 2.751858 0.000000 2.867204 1.464497 2.374289 3.757531 2.455379 4.303837 4.895675 5.048221 7.668611 0.000000 2.473478 2.478340 1.461443 4.221369 3.832031 2.840035 3.667899 5.411979 8.056248 1.535701 0.000000 2.462508 2.399017 3.779565 2.424697 1.458808 5.146987 5.046690 4.118123 6.520536 1.537482 2.563890 0.000000 1.461757 3.824490 2.530073 3.644173 4.228665 2.410105 2.495092 4.359964 6.968116 2.510031 1.563078 2.937074 0.000000 1.484071 3.754429 4.225471 1.433595 2.421670 4.837268 4.226777 2.729879 5.250813 2.493925 2.943518 1.534024 2.436848 0.000000 2.393415 5.046979 3.162053 4.702812 5.699918 1.423757 1.236781 5.264926 7.652694 3.896987 2.583097 4.339556 1.527483 3.744469 0.000000 3.160128 6.068836 6.585681 1.442424 3.923337 6.664240 5.343263 1.245610 2.885815 4.900939 5.313975 3.693550 4.432411 2.439306 5.351839 0.000000 4.331449 7.165810 7.893321 2.395069 4.878587 7.868821 6.303261 2.462169 2.435173 6.129848 6.546196 4.770680 5.716761 3.718565 6.498541 1.482952 0.000000 5.532349 8.491247 9.109768 3.746337 6.095930 8.932946 7.258740 3.021570 1.394124 7.408318 7.814070 6.098563 6.857466 4.964029 7.553157 2.542431 1.429828 0.000000 4.666718 7.149479 8.154603 2.695827 4.997181 8.215316 6.631733 3.704392 3.721454 6.312909 6.727195 4.851078 6.116005 4.124691 6.856041 2.520856 1.423901 2.448268 0.000000 6.707625 9.583814 10.343364 4.856156 7.156310 10.121507 8.326353 4.434374 2.445331 8.589906 8.996445 7.202399 8.091309 6.181692 8.717197 3.836207 2.467939 1.418702 2.813248 0.000000 6.009354 8.412687 9.506011 4.099297 6.243190 9.487763 7.781275 4.922187 4.231864 7.659575 8.064548 6.177727 7.467488 5.526240 8.115079 3.821378 2.471189 2.837763 1.406074 2.446149 0.000000 6.910037 9.551207 10.520392 4.997854 7.221002 10.370393 8.558718 5.212698 3.729841 8.700355 9.107171 7.237774 8.356560 6.415941 8.965738 4.332811 2.850024 2.453723 2.437068 1.407374 1.415664 0.000000 3.286622 2.119152 2.536318 4.103326 2.650484 4.521507 5.257545 4.896484 7.579627 1.113144 2.151038 2.170880 2.763057 2.756650 4.201465 5.004780 6.350962 7.511535 6.750482 8.777977 8.129751 9.048817 0.000000 2.741690 2.701135 2.134132 4.416182 4.215760 3.070385 3.674991 5.945520 8.449017 2.181865 1.110485 2.860402 2.189759 3.376342 2.791147 5.641138 6.707187 8.041422 6.667609 9.114771 7.924249 9.065487 3.080587 0.000000 2.719903 2.618441 4.155731 2.627005 2.131767 5.358820 5.104039 4.725536 6.913426 2.173412 2.843979 1.109698 3.351169 2.171452 4.527154 4.052883 4.879742 6.286503 4.644757 7.243985 5.873428 7.071962 3.088439 2.692300 0.000000 2.140249 4.150004 2.702928 3.983526 4.359548 2.759017 3.102372 4.152032 6.838893 2.767693 2.182026 3.322736 1.115350 2.691761 2.150683 4.521511 5.929193 6.941278 6.548268 8.264459 7.930614 8.696415 2.552138 3.095415 4.014782 0.000000 2.132419 4.137222 4.377606 2.099122 2.666759 5.036385 4.595217 2.303343 5.005798 2.800984 3.349891 2.205744 2.690096 1.109807 4.039361 2.521485 3.968789 5.008066 4.684645 6.338515 6.081050 6.789991 2.601308 4.051581 3.111809 2.464367 0.000000 4.723153 0.991693 2.454046 5.654026 3.754475 5.059080 6.263978 7.023733 9.628209 2.001659 2.607013 3.265684 4.071102 4.477492 5.153356 6.859932 8.026142 9.332663 8.066054 10.466474 9.348617 10.475289 2.388727 2.896804 3.524649 4.308169 4.750724 0.000000 4.030531 3.802584 0.995435 6.080705 5.678684 1.950561 3.951360 6.895920 9.575696 3.247635 2.006203 4.529132 2.657440 4.761977 2.771491 7.012634 8.306111 9.487820 8.584889 10.716517 9.919049 10.910056 3.418213 2.452008 4.824997 2.873506 4.925100 3.379122 0.000000 4.430044 2.400627 4.826213 3.825959 0.992760 6.800319 6.997378 5.304017 7.455604 2.540256 4.017736 1.989214 4.734999 3.270328 6.191607 4.906150 5.808669 7.036496 5.808421 8.045376 6.992792 8.028387 2.790240 4.332256 2.436483 4.896027 3.534553 3.277375 5.754414 0.000000 4.366680 6.159749 3.641159 6.683270 7.408559 0.995045 2.410058 7.161413 9.509449 5.274378 3.785506 6.054647 3.283276 5.667938 1.989913 7.327053 8.460396 9.471815 8.789881 10.616567 10.006719 10.858638 5.515547 3.865820 6.191018 3.634439 5.889219 5.971455 2.773332 7.755730 0.000000 4.110491 6.278549 7.404660 2.261188 4.351441 7.613674 6.183875 3.941788 4.590432 5.548268 5.958011 4.083887 5.531399 3.594233 6.311382 2.697364 2.160074 3.428532 1.091910 3.905034 2.175578 3.433122 6.116686 5.795897 3.709757 6.087675 4.355280 7.202963 7.859139 5.085133 8.218381 0.000000 7.637855 10.584237 11.272217 5.851167 8.107654 10.971189 9.138261 5.124797 2.682094 9.555559 9.957007 8.198661 8.983479 7.125302 9.569987 4.718623 3.459282 2.179187 3.911273 1.098027 3.441903 2.175977 9.675471 10.121117 8.295910 9.082919 7.181253 11.453622 11.626609 9.005675 11.438032 5.003041 0.000000 6.518317 8.630818 9.870608 4.705471 6.628108 9.908807 8.235528 5.858843 5.325923 8.022821 8.414447 6.541317 7.960783 6.088593 8.572503 4.692543 3.458848 3.931830 2.172393 3.439058 1.094074 2.183592 8.605652 8.142772 6.067205 8.532789 6.769380 9.577727 10.287472 7.273961 10.410390 2.511672 4.347888 0.000000 7.952430 10.533428 11.560776 6.059776 8.210161 11.377252 9.512158 6.292126 4.610629 9.732720 10.135390 8.255019 9.405573 7.484703 9.970015 5.428233 3.945426 3.442232 3.433122 2.168220 2.184260 1.095428 10.110036 10.043536 8.029386 9.773534 7.880611 11.469617 11.943167 8.980237 11.835390 4.345484 2.497714 2.522530 0.000000 6.773378 9.842244 10.196956 5.277052 7.422715 9.875222 8.234153 3.709129 0.991379 8.654993 9.038027 7.503638 7.921534 6.242081 8.550925 3.870240 3.267602 1.972033 4.419702 2.481963 4.673440 3.882713 8.544209 9.429036 7.884523 7.768572 5.975949 10.610929 10.528374 8.382913 10.370867 5.375761 2.286147 5.750836 4.585926 0.000000 C13H14O9 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 0 300.1336999999998 AuxInfo=1/0/N:21,22,19,20,17,18,10,11,12,13,15,16,14,9,2,3,5,6,7,8,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,19.1,20.1/rA:36OOOOOOO1O1OCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s2;s3s10;s5s10;s1s11;s1s4s12;s6s7s13;s4s8;s16;s9s17;s17;s18;s19;s20s21;s10;s11;s12;s13;s14;s2;s3;s5;s6;s19;s20;s21;s22;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5007044 0.1348584 0.1197902 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= 12880 NPrTT= 66934 LenC2= 10663 LenP2D= 33737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.05D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1178.93923152571 -1178.73833880960 0.200892716106 -1179.20285704978 -0.464518240172 -1179.14385358942 0.059003460359 -1179.32693187728 -0.183078287864 -1179.37858266933 -0.051650792045 -1179.37910915133 -0.000526482009 -1179.37961805942 -0.000508908084 -1179.37970927193 -0.000091212512 -1179.37971295342 -0.000003681490 -1179.37970724730 0.000005706121 -1179.37970697801 0.000000269287 -1179.37970765661 -0.000000678594 -1179.37970770801 -0.000000051402 -1179.37970773265 -0.000000024640 -1179.37970773530 -0.000000002652 -1179.37970773551 -0.000000000206 -1179.37970773556 -0.000000000057 -1179.37970773549 0.000000000076 -1179.37970774 19 1.174207698372e+03 -6.462552075989e+03 2.261095229067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408953. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.69D+02 1.04D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.27D+02 2.37D+00. 108 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 3.98D-01 6.79D-02. 108 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.34D-04 1.40D-03. 92 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 6.91D-08 2.00D-05. 16 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 6.97D-12 3.13D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.05D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 543 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.666 -7.292 140.698 -11.057 -14.900 145.559 378.563 -27.113 232.428 -33.800 -51.556 313.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2963.200S Fri Sep 8 12:36:32 2017 -18.84180 -18.80440 -18.80270 -18.79621 -18.79110 -18.77626 -18.77619 -18.76270 -18.75946 -10.06506 -10.03004 -10.01326 -9.99480 -9.98946 -9.97813 -9.96892 -9.96475 -9.93321 -9.92693 -9.92314 -9.91889 -9.91304 -1.04421 -1.01537 -0.98743 -0.97188 -0.96799 -0.95538 -0.94304 -0.92819 -0.92441 -0.79124 -0.73574 -0.72920 -0.70695 -0.68499 -0.65028 -0.61238 -0.58247 -0.57424 -0.57401 -0.54377 -0.53034 -0.50367 -0.49995 -0.48646 -0.48362 -0.47251 -0.45459 -0.44892 -0.43508 -0.43462 -0.42414 -0.41993 -0.40536 -0.39910 -0.39526 -0.39341 -0.38565 -0.37876 -0.37318 -0.36673 -0.35551 -0.34888 -0.33197 -0.32666 -0.31201 -0.30948 -0.30818 -0.30572 -0.30336 -0.29390 -0.28570 -0.26425 -0.26107 -0.25073 -0.24247 -0.23807 -0.22945 -0.22567 -0.22305 -0.21197 -0.08799 -0.07840 -0.04113 -0.00675 0.00271 0.01576 0.02505 0.04669 0.06071 0.06931 0.08151 0.08720 0.09010 0.10314 0.10796 0.11431 0.12009 0.12472 0.12846 0.13095 0.13970 0.14582 0.14693 0.15374 0.16413 0.16554 0.17088 0.19505 0.19775 0.20079 0.20776 0.21760 0.22241 0.23395 0.24040 0.25143 0.25866 0.26086 0.26947 0.27609 0.28281 0.29034 0.29943 0.31248 0.32307 0.32773 0.33702 0.33973 0.34225 0.35408 0.35583 0.36085 0.36420 0.37222 0.38069 0.38262 0.39351 0.39639 0.40240 0.40812 0.41541 0.41926 0.42046 0.43526 0.44427 0.45673 0.46823 0.47435 0.47734 0.49409 0.50329 0.50910 0.51930 0.53152 0.53992 0.55336 0.58006 0.59260 0.60286 0.60797 0.61655 0.63911 0.64131 0.64877 0.66640 0.68100 0.69883 0.70912 0.71309 0.72636 0.73135 0.73850 0.74911 0.76666 0.79210 0.79543 0.80034 0.81395 0.82378 0.84205 0.85439 0.85796 0.86861 0.88628 0.89576 0.90789 0.91072 0.92231 0.93148 0.94369 0.95533 0.97702 0.98439 0.98477 1.01262 1.02934 1.03953 1.05130 1.08108 1.08973 1.12241 1.12425 1.13872 1.15065 1.16553 1.18225 1.19312 1.21800 1.25219 1.26438 1.30134 1.33198 1.37386 1.44699 1.46809 1.55455 1.63569 1.66578 1.69264 1.72027 1.73995 1.76904 1.78249 1.83632 22.25979 22.35834 22.45863 22.48986 22.52445 22.55893 22.56340 22.57290 22.62152 22.64017 22.65358 22.67547 22.76100 41.41727 41.46887 41.49552 41.50441 41.51384 41.54390 41.54726 41.55688 41.57483 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 O O O O O O O O O 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 -0.229005 -0.461967 -0.468118 -0.291948 -0.445988 -0.478876 -0.159487 -0.205520 -0.385537 -0.151591 -0.159349 -0.087190 -0.091239 0.012588 0.147783 0.228391 0.103365 0.196652 -0.285116 -0.396026 -0.249398 -0.190613 0.229298 0.242644 0.238385 0.251093 0.238333 0.370636 0.382457 0.365908 0.400814 0.281827 0.220953 0.235125 0.232868 0.357846 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O O O O C C C C C C C C C C C C C -0.229005 -0.091331 -0.085661 -0.291948 -0.080080 -0.078062 -0.159487 -0.205520 -0.027691 0.077707 0.083295 0.151195 0.159854 0.250921 0.147783 0.228391 0.103365 0.196652 -0.003289 -0.175073 -0.014273 0.042255 0.00000 -1.38960480e-01 -3.80350209e-01 -4.97404154e-01 2.38666457e+02 -7.29221624e+00 1.40698006e+02 -1.10572406e+01 -1.48998871e+01 1.45558980e+02 -9.2937 -6.0557 -0.0007 -0.0005 0.0006 0.9221 6.1668 24.2344 31.9435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.9447 24.1263 31.9223 44.9019 46.8836 76.0835 98.0725 119.3267 129.5313 159.4429 179.9244 215.7083 234.8251 250.4757 264.1031 277.6056 287.2290 317.5598 351.2750 383.3619 387.8930 399.4631 402.7242 413.8132 418.7395 435.8693 442.1965 484.9862 513.3044 517.8768 523.4262 536.7922 542.6983 559.1250 589.9134 609.6394 623.8275 653.0656 670.7494 686.0240 756.1775 761.4799 768.3945 817.6453 853.2308 868.6869 928.1058 946.0445 959.5439 964.8093 973.0748 992.1215 1007.7585 1023.1935 1036.8256 1043.0088 1049.9816 1057.5937 1072.1183 1085.3406 1092.5331 1101.5629 1161.6009 1176.1895 1179.5360 1216.9452 1218.5181 1226.0396 1230.7925 1252.7250 1256.2648 1273.8237 1297.0217 1299.6880 1304.2788 1306.0013 1335.0915 1350.7395 1381.4666 1396.1127 1400.7387 1402.2753 1431.0086 1490.5935 1595.5633 1610.3742 1659.8554 1709.5573 2930.7244 2958.2575 2986.1590 2990.5744 3004.9247 3114.5889 3145.0223 3166.1008 3194.2185 3483.8615 3522.6948 3542.6005 3550.2872 3559.4080 5.5028 7.3950 9.3459 10.8562 7.8978 6.9696 7.7012 5.3481 6.7329 7.7976 6.8021 5.2455 4.7627 5.2564 5.2478 5.5974 7.2034 7.4727 6.3070 5.5750 6.6651 2.3820 1.2956 4.3313 1.4006 3.0862 1.2929 3.7632 2.2968 2.2158 3.1247 2.7052 4.9142 4.1379 2.2730 3.0741 3.0442 6.0977 4.4586 4.0766 2.3269 6.5385 1.8432 6.8216 1.5099 6.3879 6.6716 7.2531 1.3642 6.9271 6.3025 1.3482 4.7598 4.6397 4.2595 2.2701 3.9356 2.8978 2.8819 3.0586 2.0140 2.9850 1.2297 1.0643 1.3287 1.3042 1.9251 1.4507 1.3362 1.2446 2.8347 1.3958 1.3766 1.3529 1.1963 1.2136 1.2752 1.3322 1.8154 4.8745 1.7176 1.6177 2.3735 2.5303 6.4200 6.5353 11.9605 9.8617 1.0803 1.0818 1.0840 1.0848 1.0854 1.0888 1.0903 1.0960 1.0957 1.0652 1.0643 1.0656 1.0658 1.0656 0.0000 0.0025 0.0056 0.0129 0.0102 0.0238 0.0436 0.0449 0.0666 0.1168 0.1297 0.1438 0.1547 0.1943 0.2157 0.2541 0.3501 0.4440 0.4585 0.4827 0.5909 0.2240 0.1238 0.4370 0.1447 0.3455 0.1490 0.5215 0.3566 0.3501 0.5044 0.4593 0.8527 0.7622 0.4661 0.6732 0.6980 1.5323 1.1819 1.1304 0.7839 2.2338 0.6412 2.6870 0.6476 2.8401 3.3859 3.8247 0.7400 3.7991 3.5161 0.7819 2.8481 2.8619 2.6979 1.4550 2.5564 1.9097 1.9517 2.1228 1.4164 2.1341 0.9776 0.8675 1.0891 1.1380 1.6841 1.2848 1.1926 1.1507 2.6359 1.3344 1.3645 1.3465 1.1990 1.2195 1.3393 1.4321 2.0413 5.5979 1.9855 1.8742 2.8636 3.3124 9.6296 9.9856 19.4151 16.9813 5.4670 5.5778 5.6954 5.7164 5.7742 6.2229 6.3537 6.4730 6.5867 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