Gaussian 09 GINC-KIMIK2133 CBGUSER 000033260 EM64L-G09RevD.01 2-May-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 168.10519999999997 0 1 AuxInfo=1/0/N:9,7,8,5,6,13,12,11,10,4,3,2,1/E:(2,3)(4,5)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s2s10;s2;s3s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4315.inp" -scrdir="/scratch/" chk=000033260.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033260 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 4 10 11 12 13 33 5 6 14 7 15 16 8 17 18 9 19 20 9 21 22 23 24 11 25 26 27 28 13 29 30 31 32 1.4236 1.4203 1.4225 1.4207 1.4224 0.9724 1.5281 1.528 1.0986 1.5251 1.0975 1.0939 1.5251 1.0966 1.0978 1.5269 1.0959 1.0972 1.527 1.0969 1.0957 1.0958 1.0971 1.5166 1.0933 1.0964 1.0969 1.0967 1.5165 1.0956 1.0962 1.0939 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 11 13 1 1 1 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 1 1 1 11 11 25 2 2 2 10 10 27 2 2 2 13 13 29 3 3 3 12 12 31 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 12 33 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 111.4481 111.4937 107.0282 109.6114 109.6157 108.4485 111.6121 109.4371 108.0489 111.5926 110.0904 112.1825 110.261 106.0007 106.5281 111.5905 109.7624 109.6055 110.1208 109.9081 105.6834 111.5906 109.7492 109.4823 109.6112 109.3467 106.947 111.5887 109.4244 109.685 109.4084 109.6695 106.9514 111.7502 109.657 109.3569 109.6511 109.3544 106.9503 109.0397 112.31 110.7867 105.9938 110.195 108.4052 109.0428 110.1719 110.1622 109.9495 109.8396 107.6634 109.0391 109.9196 108.9103 109.8481 109.7328 109.3739 109.0496 108.8814 107.8107 110.8078 110.6585 109.5621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 4 12 12 12 11 11 11 33 33 33 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 4 4 4 10 10 10 11 11 11 12 12 12 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 5 6 14 11 25 26 10 27 28 13 29 30 12 31 32 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 2 27 28 2 27 28 2 27 28 3 31 32 3 31 32 3 31 32 60.0028 -177.172 -59.4211 179.0426 -63.7849 57.6015 179.9985 -59.2487 59.3873 -179.9961 -59.5262 60.2832 179.9815 -59.002 59.7855 176.0179 53.2443 -65.1973 54.3839 -68.3898 173.1687 -65.1673 172.059 53.6175 -176.0185 61.618 -54.0331 -54.3869 -176.7504 67.5984 65.9816 -56.382 -172.0331 -54.2706 -175.9792 66.9222 68.4055 -53.3031 -170.4017 -176.6763 61.615 -55.4836 54.2776 -66.9524 176.0146 176.4352 55.2052 -61.8278 -67.5331 171.2369 54.2039 54.2612 176.0632 -66.9605 176.0496 -62.1484 54.8279 -67.0104 54.7916 171.7679 -54.2643 -176.0697 66.9588 66.975 -54.8304 -171.8019 -176.0102 62.1844 -54.7871 179.1142 58.2253 -60.0769 58.0048 -62.8841 178.8137 -59.0856 -179.9744 61.7233 -60.8814 179.2861 57.5445 178.6048 58.7722 -62.9693 58.3288 -61.5037 176.7547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6170 LenP2D= 20255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.71D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00519 0.00596 0.00610 0.00681 0.00842 0.00946 0.01376 0.01395 0.01418 0.01960 0.02034 0.03788 0.04014 0.04176 0.04464 0.04833 0.04863 0.04904 0.05437 0.05574 0.05578 0.05605 0.05723 0.05817 0.05901 0.05967 0.05993 0.06037 0.06075 0.06145 0.07381 0.08052 0.08098 0.08119 0.08159 0.08209 0.08402 0.08924 0.10820 0.10894 0.11073 0.11869 0.12070 0.12102 0.13083 0.13377 0.13567 0.14415 0.14501 0.16294 0.17823 0.18555 0.21577 0.22015 0.22642 0.23196 0.23290 0.25068 0.25494 0.28190 0.28381 0.28517 0.29746 0.29951 0.30529 0.30885 0.32588 0.33861 0.33898 0.33963 0.33971 0.33984 0.34008 0.34018 0.34038 0.34063 0.34092 0.34124 0.34146 0.34159 0.34193 0.34313 0.34418 0.34492 0.34973 0.35797 0.39542 0.41798 0.42427 0.43713 0.44898 0.52185 RFO step: Lambda=-4.67717829D-07. 1 2 3 0.00211430 0.00000668 0.00000000 0.00000235 0.00000030 0.00000030 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.79170 2.76868 2.77391 2.78303 2.76917 1.87632 2.92033 2.90553 2.11140 2.92933 2.09489 2.09207 2.92505 2.08936 2.09401 2.92411 2.09160 2.09796 2.92476 2.09747 2.09142 2.09216 2.09664 2.88892 2.09648 2.10049 2.09856 2.09764 2.88997 2.10148 2.09984 2.08424 2.09818 1.99666 1.96953 1.85489 1.96786 1.84795 1.89540 1.94517 1.89689 1.90924 1.93115 1.89014 1.93071 1.91739 1.91902 1.87435 1.94110 1.90592 1.88750 1.93793 1.91919 1.87015 1.94262 1.91533 1.90895 1.92843 1.90518 1.86145 1.94221 1.91127 1.91514 1.90561 1.92615 1.86166 1.93835 1.92269 1.90505 1.92410 1.90526 1.86684 1.84586 1.94874 1.93445 1.91760 1.92383 1.89336 1.86698 1.93123 1.92964 1.92018 1.92205 1.89397 1.84307 1.92796 1.91578 1.94374 1.92827 1.90448 1.93527 1.85110 1.93690 1.92924 1.90823 1.90242 1.21098 -2.94097 -0.89224 2.89191 -1.30605 0.80697 3.12548 -1.06621 1.03262 3.03653 -1.14305 0.95780 0.84792 2.94296 -1.27649 3.05459 0.95217 -1.09753 0.97910 -1.12332 3.11017 -1.12623 3.05453 1.00483 -3.12246 1.01601 -1.01345 -0.97678 -3.12149 1.13224 1.12130 -1.02341 -3.05287 -0.97415 -3.11434 1.13247 1.11195 -1.02825 -3.06463 -3.11204 1.03095 -1.00543 0.96493 -1.14349 3.10184 3.09113 0.98271 -1.05515 -1.12535 3.04942 1.01156 0.96812 3.10502 -1.13332 3.10076 -1.04553 0.99932 -1.14070 0.99619 3.04104 -0.95994 -3.09602 1.14137 1.15180 -0.98428 -3.03008 -3.09048 1.05663 -0.98917 3.09893 1.00035 -1.08653 0.99331 -1.10527 3.09103 -1.09232 3.09229 1.00540 -1.05654 -3.10433 1.08459 3.13338 1.08559 -1.00868 1.01389 -1.03391 -3.12818 0.00000 0.00009 -0.00005 -0.00010 -0.00007 0.00014 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00017 -0.00002 0.00003 0.00001 0.00008 -0.00004 -0.00001 -0.00006 -0.00006 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00007 0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00004 0.00001 0.00001 0.00008 -0.00005 -0.00010 0.00001 0.00004 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00004 0.00005 0.00005 0.00005 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00001 -0.00004 -0.00004 0.00004 0.00010 0.00002 0.00001 -0.00012 -0.00010 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 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-0.00005 -0.00004 -0.00004 -0.00007 -0.00005 -0.00005 -0.00004 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00003 0.00005 0.00004 0.00005 0.00008 0.00007 0.00008 0.00006 0.00006 0.00006 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 -0.00022 -0.00006 -0.00001 -0.00006 0.00011 0.00015 -0.00006 0.00010 0.00015 -0.00212 -0.00227 -0.00251 -0.00207 -0.00222 -0.00246 -0.00188 -0.00203 -0.00227 0.00002 0.00024 -0.00012 -0.00012 0.00009 0.00016 -0.00003 -0.00010 -0.00007 -0.00010 -0.00001 0.00003 0.00006 0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00012 -0.00003 -0.00009 0.00005 -0.00003 -0.00023 -0.00005 0.00004 -0.00011 0.00017 -0.00016 -0.00002 -0.00009 -0.00067 0.00026 0.00005 0.00013 0.00023 0.00000 0.00030 -0.00019 -0.00012 -0.00003 0.00009 -0.00006 -0.00009 0.00015 0.00004 -0.00009 0.00002 -0.00002 -0.00019 0.00004 0.00010 0.00002 0.00003 0.00000 0.00012 -0.00005 -0.00019 0.00007 0.00004 0.00001 0.00006 0.00005 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-0.00024 0.00121 0.00124 0.00118 0.00051 0.00054 0.00048 0.00089 0.00093 0.00087 0.00022 0.00027 0.00017 0.00015 0.00021 0.00010 0.00008 0.00014 0.00004 -0.00017 -0.00030 -0.00016 -0.00008 -0.00021 -0.00007 -0.00017 -0.00030 -0.00016 -0.00005 -0.00012 -0.00015 -0.00007 -0.00014 -0.00017 -0.00006 -0.00013 -0.00016 -0.00018 -0.00021 -0.00013 -0.00012 -0.00014 -0.00007 -0.00005 -0.00008 0.00000 0.00183 0.00181 0.00167 0.00206 0.00205 0.00190 0.00209 0.00207 0.00192 -0.00154 -0.00195 -0.00222 -0.00188 -0.00229 -0.00256 -0.00225 -0.00266 -0.00292 2.79175 2.76902 2.77382 2.78292 2.76914 1.87638 2.92032 2.90545 2.11134 2.92923 2.09488 2.09210 2.92516 2.08940 2.09402 2.92414 2.09159 2.09799 2.92473 2.09749 2.09143 2.09216 2.09665 2.88903 2.09644 2.10040 2.09861 2.09763 2.88958 2.10139 2.09989 2.08425 2.09834 1.99647 1.96951 1.85464 1.96705 1.84827 1.89551 1.94530 1.89713 1.90926 1.93151 1.88992 1.93056 1.91734 1.91914 1.87427 1.94101 1.90608 1.88754 1.93787 1.91919 1.87011 1.94238 1.91543 1.90907 1.92845 1.90521 1.86144 1.94235 1.91122 1.91494 1.90567 1.92619 1.86166 1.93841 1.92274 1.90502 1.92398 1.90532 1.86680 1.84622 1.94840 1.93452 1.91755 1.92377 1.89340 1.86654 1.93139 1.92966 1.92034 1.92218 1.89394 1.84277 1.92838 1.91538 1.94376 1.92815 1.90483 1.93520 1.85171 1.93644 1.92876 1.90817 1.90291 1.21292 -2.93913 -0.89016 2.88808 -1.30991 0.80296 3.13081 -1.06086 1.03805 3.03492 -1.14457 0.95671 0.84821 2.94300 -1.27575 3.05428 0.95183 -1.09756 0.97883 -1.12362 3.11018 -1.12676 3.05398 1.00459 -3.12125 1.01725 -1.01227 -0.97627 -3.12095 1.13272 1.12219 -1.02249 -3.05201 -0.97393 -3.11407 1.13264 1.11209 -1.02805 -3.06453 -3.11196 1.03109 -1.00539 0.96476 -1.14379 3.10167 3.09106 0.98250 -1.05522 -1.12551 3.04912 1.01140 0.96807 3.10489 -1.13346 3.10069 -1.04568 0.99915 -1.14076 0.99606 3.04089 -0.96012 -3.09623 1.14123 1.15168 -0.98442 -3.03014 -3.09053 1.05655 -0.98918 3.10077 1.00217 -1.08486 0.99537 -1.10323 3.09293 -1.09023 3.09436 1.00732 -1.05808 -3.10628 1.08237 3.13150 1.08330 -1.01123 1.01164 -1.03657 -3.13110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000031 0.008632 0.002116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.146823e-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 R33 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 4 10 11 12 13 33 5 6 14 7 15 16 8 17 18 9 19 20 9 21 22 23 24 11 25 26 27 28 13 29 30 31 32 1.4773 1.4651 1.4679 1.4727 1.4654 0.9929 1.5454 1.5375 1.1173 1.5501 1.1086 1.1071 1.5479 1.1056 1.1081 1.5474 1.1068 1.1102 1.5477 1.1099 1.1067 1.1071 1.1095 1.5288 1.1094 1.1115 1.1105 1.11 1.5293 1.1121 1.1112 1.1029 1.1103 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 4 11 13 1 1 1 5 5 6 4 4 4 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 9 9 21 7 7 7 8 8 23 1 1 1 11 11 25 2 2 2 10 10 27 2 2 2 13 13 29 3 3 3 12 12 31 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 12 33 5 6 14 6 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 114.3999 112.8455 106.2771 112.7499 105.8797 108.5986 111.45 108.684 109.3915 110.6468 108.2968 110.6215 109.8584 109.9519 107.3921 111.2166 109.2014 108.1455 111.0354 109.9616 107.1516 111.3038 109.7402 109.3749 110.4909 109.159 106.6532 111.2806 109.5076 109.7295 109.1832 110.3601 106.6652 111.059 110.162 109.1511 110.2427 109.1635 106.9618 105.7598 111.6548 110.836 109.8705 110.2273 108.4813 106.9698 110.6513 110.5601 110.018 110.1251 108.5165 105.6 110.4639 109.7659 111.3678 110.4819 109.1189 110.8827 106.0601 110.9764 110.5372 109.3336 109.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 10 4 4 4 12 12 12 11 11 11 33 33 33 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 1 1 1 25 25 25 26 26 26 2 2 2 29 29 29 30 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 4 4 4 10 10 10 11 11 11 12 12 12 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 5 6 14 11 25 26 10 27 28 13 29 30 12 31 32 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 2 27 28 2 27 28 2 27 28 3 31 32 3 31 32 3 31 69.3838 -168.5052 -51.1218 165.6945 -74.8309 46.2359 179.0766 -61.0895 59.1649 173.9802 -65.4917 54.8779 48.5822 168.6193 -73.1376 175.0152 54.5551 -62.884 56.0985 -64.3615 178.1994 -64.5281 175.0118 57.5727 -178.9038 58.2133 -58.0663 -55.9651 -178.848 64.8724 64.2458 -58.6371 -174.9167 -55.8145 -178.4387 64.8856 63.7098 -58.9144 -175.5901 -178.3069 59.0689 -57.6068 55.2866 -65.5169 177.7221 177.1088 56.3054 -60.4556 -64.4776 174.719 57.9579 55.4693 177.9043 -64.9342 177.6604 -59.9045 57.2569 -65.3576 57.0775 174.2389 -55.0006 -177.3889 65.3956 65.9932 -56.3951 -173.6106 -177.0715 60.5402 -56.6753 177.5558 57.316 -62.2537 56.9123 -63.3275 177.1028 -62.5852 177.1749 57.6052 -60.535 -177.8652 62.1423 179.5297 62.1996 -57.793 58.0913 -59.2388 -DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:9,7,8,5,6,13,12,11,10,4,3,2,1/E:(2,3)(4,5)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s2s10;s2;s3s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.632452 0.000000 6.256573 2.797887 0.000000 1.423585 4.742965 7.253710 0.000000 2.412906 5.020314 7.132625 1.528136 0.000000 2.412823 6.027854 8.605499 1.527960 2.527819 0.000000 3.767477 6.453630 8.472718 2.525172 1.525112 2.952396 0.000000 3.767410 7.265098 9.745216 2.525022 2.952332 1.525145 2.528043 0.000000 4.239708 7.447679 9.654262 2.949141 2.524088 2.524207 1.526862 1.527007 0.000000 1.420337 2.394039 4.970925 2.350033 2.819242 3.694775 4.249004 4.874176 5.115217 0.000000 2.392236 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6.798841 2.534888 3.099873 0.000000 2.652511 2.128686 4.837863 3.949009 5.032106 4.711119 6.388301 6.141151 6.896057 2.176458 1.110021 2.716356 4.124975 4.030432 5.255374 4.973827 4.377871 4.931894 7.198046 6.506597 6.263994 6.816505 7.909627 7.136600 3.095293 2.505251 1.802311 0.000000 5.066515 2.133242 3.437833 6.363316 7.230201 7.262261 8.642404 8.671989 9.335851 4.129947 2.767291 1.112056 2.194253 6.341041 7.418618 6.903044 6.934913 7.441554 9.336060 8.694541 8.735702 9.379169 10.344766 9.566885 4.643316 4.278768 3.182384 2.566885 0.000000 4.955892 2.123784 2.721644 6.367701 6.976688 7.270882 8.497632 8.741872 9.206101 4.079386 2.672903 1.111188 2.182376 6.629661 6.909757 6.642656 7.136193 7.205035 9.053809 8.757428 9.014710 9.437577 10.273630 9.243279 4.268709 4.628824 2.480521 3.018449 1.811316 0.000000 6.960421 3.369486 2.063500 8.226724 8.747750 9.322813 10.200146 10.700201 11.115747 5.775308 4.595142 2.176854 1.102931 8.244048 8.848651 8.182345 9.178153 9.422726 10.695617 10.275684 10.803426 11.496548 12.125899 11.285964 5.846161 5.953014 4.796333 4.856884 2.555481 2.522657 0.000000 6.237245 2.641666 2.131905 7.306786 7.802005 8.541200 9.143828 9.786600 10.169572 4.894684 4.048265 2.166996 1.110308 7.132511 8.099398 7.138871 8.436887 8.822796 9.648410 9.064639 9.750031 10.669413 11.108930 10.486445 4.980309 4.784002 4.626867 4.333174 2.512597 3.096237 1.801841 0.000000 5.481599 2.332445 0.992907 6.544098 6.633647 7.851721 8.052118 9.084986 9.159063 4.158108 3.587071 2.527215 1.987165 6.667151 6.689212 5.895457 8.031830 7.919448 8.350248 8.199670 9.267066 9.995074 10.133942 9.287472 3.739399 4.455707 3.783452 4.423774 3.569443 2.838861 2.865308 2.448362 0.000000 2.4858191 0.2123269 0.2003258 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= 165 165 165 165 166 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6154 LenP2D= 20096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.00D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.580928760241 -617.651752519788 -0.070823759547 -617.866193949070 -0.214441429282 -617.871808525023 -0.005614575953 -617.875541727513 -0.003733202490 -617.875625218326 -0.000083490813 -617.875634552339 -0.000009334013 -617.875889246964 -0.000254694625 -617.875889605281 -0.000000358317 -617.875889642808 -0.000000037528 -617.875889729847 -0.000000087038 -617.875889733553 -0.000000003707 -617.875889733630 -0.000000000077 -617.875889733637 -0.000000000007 -617.875889734 14 6.158241592687e+02 -3.103539544465e+03 1.040008733990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248096. IVT= 107696 IEndB= 107696 NGot= 4160749568 MDV= 4055001493 LenX= 4055001493 LenY= 4054972152 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.74762399e-01 -1.50378100e-01 4.29923984e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007628276 -0.026797897 -0.016777857 -0.005223044 0.021252117 0.019559980 -0.011158694 0.020555278 -0.019747134 -0.016556068 0.008886952 -0.002670222 -0.006375223 0.011022741 0.004485261 0.005333864 -0.006378270 -0.003016104 -0.005580964 0.001241594 -0.002613547 -0.002756418 0.000168980 0.000275808 -0.005070565 0.002207167 0.000671684 0.024442231 0.007082836 0.000105830 -0.012241168 -0.013027748 -0.002657966 0.014331722 0.005176296 -0.002104557 -0.003210484 -0.009882634 0.007147961 -0.001634707 0.002816757 0.013114701 0.000124233 -0.003388921 -0.007013659 0.007544489 0.001281478 0.002618036 0.002349303 -0.005844125 0.003371999 0.001894041 0.001827770 -0.007093289 -0.000078764 0.007340473 -0.001423857 -0.000428103 0.000966487 0.008023666 -0.001415011 0.000018486 0.008216065 -0.005240158 -0.004789558 -0.001455545 -0.007211758 0.003086242 0.001245629 -0.000130191 -0.000011596 -0.007887634 -0.000801416 0.009348306 -0.001141847 0.000977534 0.001185373 0.010852337 -0.002774294 -0.000949149 -0.010679753 -0.000739862 -0.011730505 0.002664696 0.004205317 -0.012073108 0.002122555 0.003635997 -0.002404092 -0.011354967 0.007809769 -0.013335867 -0.001408824 -0.001341763 -0.008656664 0.012100757 0.009691877 0.013804800 0.002469797 0.026797897 0.008562788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.901825443208 -617.902045240105 -0.000219796897 -617.902043129744 0.000002110361 -617.902047239793 -0.000004110049 -617.901897407444 0.000149832348 -617.901897536803 -0.000000129359 -617.901897575454 -0.000000038651 -617.901897599232 -0.000000023778 -617.901897603095 -0.000000003863 -617.901897603112 -0.000000000017 -617.901897603120 -0.000000000008 -617.901897603 11 6.148057419596e+02 -3.072899111839e+03 1.025108093672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248096. IVT= 107696 IEndB= 107696 NGot= 4160749568 MDV= 4055001493 LenX= 4055001493 LenY= 4054972152 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.771577 -18.756946 -18.746485 -9.947589 -9.944860 -9.943868 -9.940975 -9.940834 -9.894250 -9.892183 -9.890685 -9.890615 -9.887295 -0.943597 -0.925747 -0.911101 -0.750162 -0.701885 -0.669974 -0.667176 -0.635253 -0.563450 -0.549412 -0.541474 -0.530200 -0.496397 -0.459134 -0.446524 -0.436005 -0.427228 -0.411863 -0.407568 -0.393915 -0.388608 -0.375817 -0.362730 -0.355094 -0.353473 -0.334869 -0.330721 -0.322558 -0.306877 -0.298996 -0.282419 -0.280177 -0.272904 -0.269737 -0.267036 -0.252766 -0.215435 -0.208835 -0.200211 0.022855 0.065040 0.079759 0.091601 0.096513 0.102610 0.106333 0.109590 0.111496 0.119836 0.125981 0.131982 0.138273 0.139163 0.150820 0.155672 0.161992 0.165144 0.175644 0.180355 0.184829 0.187577 0.191435 0.197554 0.201334 0.206143 0.209394 0.213462 0.220638 0.223713 0.228190 0.239590 0.247881 0.267511 0.280497 0.287667 0.297105 0.304471 0.307547 0.320790 0.323956 0.329367 0.336142 0.346109 0.348601 0.359246 0.372177 0.374369 0.381830 0.409100 0.420855 0.434370 0.444988 0.454911 0.463659 0.474337 0.487059 0.503427 0.511108 0.531219 0.567888 0.647522 0.654603 0.702124 0.721454 0.746826 0.770605 0.834555 0.846106 0.851620 0.877546 0.882336 0.890656 0.906583 0.928457 0.945296 0.959558 0.961808 0.967573 0.978113 1.011187 1.029324 1.030323 1.050226 1.058070 1.082504 1.105000 1.110877 1.121858 1.133429 1.147155 1.152591 1.171612 1.179165 1.192180 1.203684 1.228804 1.262140 1.280687 1.340337 1.406192 1.454405 1.637675 1.735330 1.812723 22.448928 22.469335 22.520874 22.569532 22.585208 22.600215 22.619980 22.658029 22.667481 22.687193 41.486105 41.518901 41.572854 29.118444 29.117604 29.119235 15.958845 15.958508 15.960232 15.959252 15.958308 15.958507 15.958606 15.957084 15.958573 15.956903 2.417123 2.464752 2.599353 1.352217 1.594809 1.480456 1.530828 1.714609 1.600207 1.479220 1.476371 1.478280 1.113521 1.348023 1.305609 1.275918 1.194682 1.325534 1.308304 1.089472 1.011311 1.308716 1.327708 1.458181 1.296847 1.201880 1.220620 1.500521 1.238549 1.132523 1.552609 1.794870 1.471898 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2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13238 0.85937 0.94021 0.93418 0.93642 1.23476 1.24046 0.16996 0.43115 0.41702 1.13237 0.85943 0.93985 0.91768 0.94129 1.17563 1.29675 0.17195 0.41691 0.45617 1.13237 0.85950 0.94746 0.90624 1.10303 1.06114 1.27027 0.34033 0.33188 0.49551 1.17449 0.81406 0.74511 0.52846 0.74623 0.88534 0.89696 -0.02392 0.04097 0.13620 1.17429 0.81423 0.72454 0.62258 0.87881 0.87441 0.91080 0.11596 0.11537 0.19759 1.17428 0.81419 0.72407 0.63161 0.85748 0.89724 0.91082 0.07181 0.17209 0.19564 1.17430 0.81426 0.72228 0.63128 0.84923 0.89986 0.90278 0.06097 0.15760 0.18357 1.17430 0.81428 0.72273 0.62351 0.87290 0.87481 0.90534 0.12246 0.09637 0.18974 1.17431 0.81428 0.72342 0.62505 0.89179 0.85525 0.90537 0.14231 0.06413 0.18951 1.17439 0.81415 0.74592 0.60741 0.76632 0.90459 0.92043 0.02650 0.14102 0.16073 1.17442 0.81414 0.74810 0.60526 0.75289 0.89701 0.93303 0.01952 0.13827 0.18434 1.17443 0.81420 0.74962 0.58949 0.75570 0.88329 0.94429 0.01509 0.13339 0.18581 1.17440 0.81424 0.74458 0.60480 0.93255 0.75256 0.90424 0.15964 0.07753 0.15377 0.51589 0.31296 0.51076 0.28482 0.51623 0.27787 0.51357 0.27267 0.51109 0.28255 0.51452 0.28246 0.51300 0.29540 0.51338 0.29408 0.51503 0.28078 0.51499 0.28441 0.51305 0.29544 0.51499 0.28500 0.51373 0.29465 0.51291 0.27984 0.51382 0.28460 0.51253 0.29729 0.51200 0.27970 0.51477 0.27722 0.51242 0.28646 0.48188 0.16784 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.295902 -0.308032 -0.447726 0.056112 -0.428583 -0.449237 -0.396132 -0.396438 -0.385421 -0.261451 -0.266982 -0.245325 -0.318303 0.171152 0.204424 0.205900 0.213754 0.206365 0.203021 0.191600 0.192541 0.204193 0.200606 0.191511 0.200011 0.191626 0.207246 0.201579 0.190183 0.208301 0.208010 0.201119 0.350277 0.00000 -9.59788396e-01 -5.26209438e-01 4.15455209e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4395 -1.3375 1.0560 2.9758 -90.0012 -80.5246 -80.7592 -14.1584 2.4261 -0.1285 -6.2396 3.2371 3.0025 -14.1584 2.4261 -0.1285 -109.3508 -7.8186 1.9048 -5.6212 -83.4182 22.9584 -4.3274 -3.0393 1.4331 5.0169 -6792.3426 -563.0277 -177.5934 -374.2563 140.0983 88.7855 -15.1505 -17.3060 -6.8046 -1184.6343 -1072.0692 -129.2140 29.2086 -0.3198 28.9182 0 -617.9018976 6.998E-9 4.305E-5 -4.6389547,2.4066829,2.2322718,-10.5264542,1.8037742,-0.0955586 C01 [X(C10H20O3)] -0.9597884 -0.5262094 0.4154552 @ -0.000072981 0.000081578 -0.000112595 0.000035414 -0.000055628 0.000054694 0.000107785 -0.000064645 0.000040237 -0.000052217 -0.000081939 0.000074492 -0.000018552 -0.000022255 -0.000011399 0.000025289 -0.000001641 0.000013055 0.000023666 0.000028332 -0.000013147 -0.000022375 0.000033074 0.000007763 0.000019445 -0.000022699 -0.000003528 0.000064394 0.000040264 0.000097720 0.000063623 0.000016570 -0.000019988 0.000044310 0.000066426 0.000052866 -0.000046578 0.000004243 -0.000145737 0.000007056 -0.000008890 -0.000021375 0.000002001 -0.000006458 0.000002690 0.000006355 -0.000003368 0.000002516 -0.000005996 -0.000015157 0.000000693 0.000004176 -0.000009096 -0.000002105 -0.000004746 -0.000009585 0.000002836 -0.000007363 -0.000001428 0.000007369 0.000004853 -0.000012997 0.000000943 0.000011151 -0.000013992 -0.000008796 -0.000000446 -0.000016288 -0.000000398 -0.000004090 -0.000000001 -0.000003274 -0.000011931 -0.000021150 -0.000028458 0.000011356 0.000023471 -0.000026129 0.000020228 -0.000027684 -0.000014811 -0.000003578 0.000009140 0.000003023 0.000067739 0.000030608 -0.000006047 -0.000041577 0.000034766 -0.000040119 -0.000031632 -0.000085792 -0.000007452 -0.000058469 0.000079808 0.000070665 -0.000136306 0.000032413 0.000033796 168.10519999999997 AuxInfo=1/0/N:9,7,8,5,6,13,12,11,10,4,3,2,1/E:(2,3)(4,5)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s2s10;s2;s3s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000033260 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:9,7,8,5,6,13,12,11,10,4,3,2,1/E:(2,3)(4,5)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s2s10;s2;s3s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6050.inp" -scrdir="/scratch/" chk=000033260-Freq.chk nprocshared=8 mem=31GB #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 000033260 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000218 0.000061 0.073976 0.030079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.396858e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.0833663187 170 392 170 52 52 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 33 33 33 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 0 168.10519999999997 AuxInfo=1/0/N:9,7,8,5,6,13,12,11,10,4,3,2,1/E:(2,3)(4,5)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s2s10;s2;s3s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669019 0.000000 6.236564 2.822619 0.000000 1.477302 4.866878 7.378752 0.000000 2.517200 5.429597 7.561034 1.545372 0.000000 2.406125 6.039180 8.634112 1.537538 2.547548 0.000000 3.871766 6.870661 8.997561 2.545673 1.550134 2.980146 0.000000 3.802717 7.365205 9.919253 2.546071 2.986358 1.547870 2.551649 0.000000 4.321935 7.757253 10.065413 2.981214 2.557379 2.555442 1.547373 1.547719 0.000000 1.465122 2.408675 4.941786 2.473311 3.107325 3.755099 4.532665 5.002859 5.351937 0.000000 2.387540 1.467892 4.141963 3.743511 4.526621 4.733793 5.987989 6.148448 6.663385 1.528752 0.000000 4.835412 1.472715 2.466530 6.150422 6.806080 7.173491 8.272949 8.580257 9.071543 3.758707 2.449941 0.000000 6.047664 2.391444 1.465382 7.253010 7.723656 8.421606 9.155397 9.754655 10.118849 4.786394 3.739548 1.529307 0.000000 2.117464 4.916033 7.487163 1.117303 2.177798 2.180170 2.811721 2.822344 3.384135 2.660107 3.962472 6.229975 7.246752 0.000000 2.715768 5.627016 7.600175 2.166278 1.108570 2.807579 2.190738 3.384619 2.833461 3.434296 4.659720 6.913826 7.871970 3.084819 0.000000 2.815262 4.948727 6.856811 2.195197 1.107076 3.510447 2.190826 3.992354 3.515800 2.843814 4.319994 6.383972 7.121624 2.505293 1.785562 0.000000 2.619355 6.010561 8.733490 2.169026 3.499239 1.105643 3.982836 2.201576 3.521356 3.935556 4.658003 7.012138 8.339429 2.493617 3.805956 4.341454 0.000000 2.602824 6.223194 8.685836 2.157107 2.807644 1.108100 3.386503 2.189723 2.838993 4.036530 4.857540 7.275849 8.565976 3.083679 2.612048 3.815235 1.781273 0.000000 4.690862 7.444058 9.323858 3.504839 2.187917 3.986115 1.106829 3.515467 2.195110 5.211094 6.672251 8.862317 9.639500 3.817232 2.518589 2.520268 5.031639 4.214678 0.000000 4.211807 6.965060 9.137375 2.823221 2.185700 3.391462 1.110193 2.830758 2.180478 4.692337 6.188773 8.395620 9.209855 2.631037 3.102999 2.506912 4.215218 4.068041 1.778170 0.000000 4.155790 7.484074 10.093472 2.833971 3.409236 2.185238 2.836483 1.109933 2.180901 5.177096 6.361130 8.721780 9.840974 2.654505 4.076772 4.238860 2.514473 3.102379 3.845792 2.663854 0.000000 4.588322 8.208965 10.800343 3.501960 3.987008 2.185719 3.514054 1.106734 2.193674 5.897139 6.912707 9.344266 10.593056 3.830378 4.203684 5.036572 2.542583 2.511518 4.361341 3.843020 1.778024 0.000000 5.378518 8.760666 11.054700 3.984234 3.518031 3.516452 2.191126 2.192463 1.107122 6.357156 7.704596 10.098978 11.112436 4.204921 3.845677 4.357214 4.366629 3.852061 2.537765 2.500901 2.498371 2.541363 0.000000 4.507692 7.981120 10.184778 3.394690 2.832846 2.835341 2.179855 2.180319 1.109494 5.623562 6.835012 9.239666 10.321702 4.070321 2.657852 3.838292 3.849182 2.668943 2.506487 3.092619 3.092566 2.501248 1.781403 0.000000 2.139388 2.628528 4.639481 2.884677 2.937188 4.269735 4.407579 5.391453 5.427336 1.109411 2.172744 4.025727 4.816943 3.197299 3.127367 2.391191 4.681589 4.424063 4.869755 4.661170 5.647211 6.335884 6.418632 5.610098 0.000000 2.130871 2.681997 5.221347 2.657147 3.369560 4.011546 4.571337 5.069240 5.480784 1.111534 2.178901 4.057068 4.928990 2.357788 3.993179 2.992445 4.106001 4.554708 5.302873 4.461738 5.002187 6.025371 6.384254 5.954558 1.802249 0.000000 2.609490 2.130200 4.285041 4.064959 4.726367 4.870637 6.243959 6.354279 6.807341 2.175456 1.110510 2.733040 4.067382 4.546156 4.595596 4.631002 4.854729 4.738684 6.863217 6.625103 6.743334 7.028136 7.893385 6.798841 2.534888 3.099874 0.000000 2.652512 2.128686 4.837863 3.949010 5.032105 4.711119 6.388301 6.141151 6.896058 2.176458 1.110021 2.716356 4.124975 4.030432 5.255374 4.973827 4.377871 4.931894 7.198046 6.506597 6.263993 6.816506 7.909627 7.136600 3.095293 2.505251 1.802312 0.000000 5.066516 2.133243 3.437833 6.363317 7.230201 7.262261 8.642404 8.671989 9.335852 4.129947 2.767291 1.112056 2.194252 6.341042 7.418618 6.903044 6.934913 7.441554 9.336060 8.694542 8.735702 9.379169 10.344767 9.566885 4.643316 4.278768 3.182384 2.566885 0.000000 4.955893 2.123784 2.721643 6.367701 6.976687 7.270882 8.497632 8.741872 9.206102 4.079385 2.672903 1.111188 2.182374 6.629661 6.909757 6.642657 7.136193 7.205035 9.053809 8.757428 9.014710 9.437577 10.273631 9.243279 4.268709 4.628824 2.480521 3.018449 1.811317 0.000000 6.960421 3.369486 2.063500 8.226724 8.747749 9.322812 10.200146 10.700201 11.115747 5.775308 4.595142 2.176854 1.102930 8.244048 8.848651 8.182345 9.178153 9.422726 10.695616 10.275683 10.803426 11.496549 12.125899 11.285963 5.846161 5.953015 4.796333 4.856884 2.555481 2.522657 0.000000 6.237245 2.641666 2.131906 7.306786 7.802004 8.541199 9.143828 9.786600 10.169572 4.894684 4.048265 2.166996 1.110308 7.132512 8.099398 7.138871 8.436886 8.822796 9.648410 9.064638 9.750030 10.669413 11.108930 10.486444 4.980309 4.784002 4.626866 4.333173 2.512597 3.096236 1.801841 0.000000 5.481599 2.332445 0.992907 6.544098 6.633646 7.851720 8.052118 9.084986 9.159063 4.158108 3.587071 2.527215 1.987165 6.667152 6.689212 5.895457 8.031830 7.919447 8.350248 8.199670 9.267065 9.995075 10.133942 9.287471 3.739399 4.455707 3.783451 4.423774 3.569443 2.838860 2.865308 2.448362 0.000000 C10H20O3 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 0 168.10519999999997 AuxInfo=1/0/N:9,7,8,5,6,13,12,11,10,4,3,2,1/E:(2,3)(4,5)/rA:33OOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1;s2s10;s2;s3s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4858190 0.2123269 0.2003259 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= 7021 NPrTT= 34786 LenC2= 6154 LenP2D= 20096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.00D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -617.638441607695 -617.702305748494 -0.063864140799 -617.892346048248 -0.190040299754 -617.897769572996 -0.005423524748 -617.901961996550 -0.004192423555 -617.902053986806 -0.000091990256 -617.902062953967 -0.000008967161 -617.901918904134 0.000144049834 -617.901918993685 -0.000000089552 -617.901919147476 -0.000000153791 -617.901919182075 -0.000000034599 -617.901919185260 -0.000000003185 -617.901919185509 -0.000000000249 -617.901919185522 -0.000000000013 -617.901919185518 0.000000000004 -617.901919186 15 6.148056240571e+02 -3.072898969434e+03 1.025108059872e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248384. IVT= 107984 IEndB= 107984 NGot= 4160749568 MDV= 4055001205 LenX= 4055001205 LenY= 4054971864 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749064 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150037. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.14D-15 1.00D-09 XBig12= 1.06D+02 2.18D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.14D-15 1.00D-09 XBig12= 1.09D+01 5.39D-01. 99 vectors produced by pass 2 Test12= 6.14D-15 1.00D-09 XBig12= 3.57D-02 1.73D-02. 99 vectors produced by pass 3 Test12= 6.14D-15 1.00D-09 XBig12= 7.87D-06 2.02D-04. 45 vectors produced by pass 4 Test12= 6.14D-15 1.00D-09 XBig12= 3.12D-10 2.09D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.00D-09 XBig12= 1.29D-14 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 444 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.785 -1.387 108.341 0.509 -0.399 94.773 191.404 -0.335 171.263 -0.270 0.329 164.152 (Enter /mnt/data/applications/G09/g09/l716.exe) PT945.800S Tue May 2 20:26:26 2017 -18.77157 -18.75695 -18.74649 -9.94759 -9.94486 -9.94387 -9.94097 -9.94084 -9.89425 -9.89219 -9.89069 -9.89062 -9.88730 -0.94359 -0.92575 -0.91110 -0.75017 -0.70188 -0.66997 -0.66718 -0.63525 -0.56345 -0.54941 -0.54147 -0.53020 -0.49640 -0.45913 -0.44652 -0.43600 -0.42723 -0.41186 -0.40757 -0.39392 -0.38861 -0.37582 -0.36273 -0.35509 -0.35347 -0.33487 -0.33072 -0.32256 -0.30688 -0.29900 -0.28242 -0.28017 -0.27290 -0.26974 -0.26704 -0.25277 -0.21543 -0.20884 -0.20021 0.02286 0.06503 0.07975 0.09160 0.09651 0.10261 0.10633 0.10959 0.11149 0.11983 0.12598 0.13198 0.13827 0.13916 0.15082 0.15567 0.16199 0.16514 0.17564 0.18035 0.18483 0.18758 0.19143 0.19755 0.20133 0.20614 0.20939 0.21346 0.22064 0.22372 0.22819 0.23958 0.24787 0.26751 0.28050 0.28765 0.29711 0.30447 0.30755 0.32079 0.32395 0.32937 0.33615 0.34611 0.34860 0.35924 0.37218 0.37437 0.38182 0.40909 0.42082 0.43436 0.44499 0.45491 0.46366 0.47433 0.48705 0.50343 0.51111 0.53121 0.56787 0.64752 0.65460 0.70213 0.72145 0.74680 0.77060 0.83457 0.84609 0.85162 0.87755 0.88234 0.89066 0.90659 0.92846 0.94530 0.95956 0.96180 0.96757 0.97812 1.01119 1.02933 1.03032 1.05023 1.05807 1.08251 1.10500 1.11087 1.12186 1.13343 1.14715 1.15259 1.17161 1.17917 1.19218 1.20369 1.22880 1.26214 1.28069 1.34033 1.40619 1.45441 1.63768 1.73533 1.81272 22.44893 22.46933 22.52087 22.56953 22.58521 22.60021 22.61998 22.65803 22.66748 22.68719 41.48610 41.51891 41.57285 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 O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.295893 -0.308040 -0.447728 0.056107 -0.428668 -0.449227 -0.396104 -0.396502 -0.385407 -0.261443 -0.267039 -0.245260 -0.318316 0.171155 0.204459 0.205917 0.213750 0.206370 0.203017 0.191601 0.192562 0.204204 0.200603 0.191518 0.200013 0.191629 0.207263 0.201598 0.190174 0.208281 0.208012 0.201117 0.350278 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.295893 -0.308040 -0.097450 0.227262 -0.018292 -0.029107 -0.001486 0.000264 0.006714 0.130199 0.141821 0.153195 0.090813 0.00000 -9.41616887e-01 -5.35468167e-01 4.44391764e-01 1.52785122e+02 -1.38684357e+00 1.08340701e+02 5.08599610e-01 -3.99096500e-01 9.47734360e+01 -14.2068 -0.0011 -0.0009 -0.0008 4.5979 10.6371 14.5138 37.0013 50.9192 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4972 33.0353 50.6987 72.5594 84.6691 106.8069 140.3039 153.7930 200.3231 214.7963 219.9318 298.2492 317.2704 353.7505 406.5196 436.4207 455.5069 467.2512 487.7629 514.5489 572.7566 783.8023 788.2004 819.6513 834.8261 844.6318 870.8829 879.1794 897.0906 914.5490 925.8458 980.2361 1001.1482 1021.3351 1042.6160 1050.0924 1057.0055 1071.2720 1077.7703 1089.2023 1102.4567 1112.4840 1117.9542 1149.6494 1169.6487 1189.9054 1194.9880 1207.8468 1241.4096 1251.4704 1254.6118 1258.6948 1296.2771 1307.9796 1316.4809 1327.4761 1331.4383 1338.0725 1339.5735 1347.6694 1355.4587 1371.9543 1384.7988 1409.4574 1459.5960 1461.5643 1462.4094 1463.9844 1465.4530 1471.2069 1478.6980 1484.5125 1493.9854 2897.6241 2936.7323 2944.5524 2953.4993 2966.0152 2967.1583 2967.9992 2969.9093 2977.9436 2987.8052 2992.6463 3001.1838 3022.8546 3030.4413 3031.7481 3038.7749 3044.6784 3056.8440 3080.4801 3537.8726 3.3853 3.8349 4.0017 4.7633 1.9030 3.2361 3.5521 3.7168 2.9358 3.0182 1.9711 3.0693 1.8149 3.2842 2.7641 3.1151 1.9322 1.3098 2.5638 2.2318 2.7270 2.0069 1.5994 2.3130 1.1532 2.0866 2.6762 1.6630 1.5827 2.6248 2.0498 2.5105 3.1109 3.8173 1.9412 1.1487 3.7415 3.8144 1.5067 1.8823 2.1834 2.0245 1.9772 2.2138 1.1423 1.2128 1.4761 1.2379 1.3232 1.2752 1.3035 1.1628 1.1592 1.3390 1.2264 1.2151 1.3565 1.4641 1.4691 1.4944 1.3787 1.4350 1.2746 1.5195 1.0888 1.0893 1.0886 1.0872 1.0901 1.0832 1.0957 1.0769 1.0835 1.0828 1.0552 1.0566 1.0545 1.0634 1.0719 1.0649 1.0614 1.0612 1.0621 1.1027 1.1021 1.1099 1.0968 1.0962 1.1011 1.1030 1.1026 1.0964 1.0651 0.0003 0.0025 0.0061 0.0148 0.0080 0.0218 0.0412 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