Gaussian 09 GINC-KIMIK2030 CBGUSER 000231561 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1140999999999 0 1 AuxInfo=1/0/N:17,16,14,9,7,11,10,15,13,12,8,6,5,4,3,2,1/CRV:8.3,9.3,10.3,12.1,13.1,14.1/rA:35OOOO1O1O1CCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s9;s1s4;s2s5;s12;s3s6;s13;s15;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11084.inp" -scrdir="/scratch/" chk=000231561.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000231561 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 16 16 16 17 17 17 8 12 10 13 11 15 12 13 15 8 9 18 19 10 20 11 21 22 23 24 25 26 14 16 27 28 29 17 30 31 32 33 34 35 1.4693 1.3813 1.4533 1.3827 1.4604 1.3784 1.2078 1.208 1.2085 1.5278 1.5295 1.1146 1.1104 1.536 1.1163 1.5256 1.113 1.1083 1.1078 1.1036 1.1043 1.1045 1.4866 1.4865 1.1015 1.1043 1.1009 1.4889 1.1021 1.1023 1.1028 1.1009 1.102 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 11 8 8 8 9 9 18 1 1 1 7 7 10 7 7 7 11 11 21 2 2 2 8 8 23 3 3 3 9 9 25 1 1 4 2 2 5 12 12 12 27 27 28 3 3 6 13 13 13 30 30 31 15 15 15 33 33 34 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 15 9 18 19 18 19 19 7 10 20 10 20 20 11 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 4 14 14 5 16 16 27 28 29 28 29 29 6 17 17 30 31 32 31 32 32 33 34 35 34 35 35 118.4085 118.1336 118.0274 111.7284 109.4277 109.0739 110.2857 110.3072 105.839 107.3227 102.4858 108.9659 113.7442 112.7306 110.9243 111.0335 110.3722 110.7983 109.3863 109.99 105.0918 108.4596 102.3715 109.9447 111.6796 113.5805 110.1984 108.8414 108.9218 101.4178 112.7577 113.3847 110.8234 121.5954 108.8208 129.5838 121.715 108.6133 129.6715 112.6525 110.2515 111.018 107.2131 108.3281 107.1505 122.0711 108.7952 129.1317 110.8009 110.7771 112.5629 107.0515 107.7626 107.6563 110.821 110.5439 112.4543 107.185 108.0366 107.5912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 13 13 13 10 10 15 15 15 11 11 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 1 1 1 7 7 7 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 4 4 4 2 2 2 5 5 5 3 3 3 6 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 8 8 8 12 12 10 10 10 13 13 11 11 11 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 7 10 20 4 14 8 23 24 5 16 9 25 26 6 17 1 10 20 1 10 20 1 10 20 11 21 22 11 21 22 11 21 22 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 98.594 -141.3354 -23.7621 3.6923 -176.3403 86.4697 -155.3706 -38.2652 -0.1021 179.7387 80.7155 -42.5872 -159.4988 2.2666 -178.2026 -84.1597 163.2205 35.8259 153.4075 40.7877 -86.6069 38.0554 -74.5644 158.041 171.4514 49.9745 -66.0112 -66.608 171.9151 55.9293 49.9466 -71.5304 172.4839 142.9888 30.917 -94.4579 -101.5072 146.421 21.0461 26.8181 -85.2536 149.3715 179.7954 -59.2265 67.7434 -58.1519 62.8262 -170.2039 56.7912 177.7693 -55.2607 -10.0135 109.7068 -131.7074 169.9505 -70.3292 48.2567 -121.1238 120.2152 -0.3777 58.7002 -59.9607 179.4464 -125.3301 115.9792 -4.2929 54.1573 -64.5335 175.1945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8416 LenP2D= 26747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.01D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 68 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00014 0.00016 0.00144 0.00218 0.00289 0.00370 0.00395 0.00459 0.00788 0.02045 0.02079 0.02134 0.03561 0.03641 0.03933 0.04053 0.04464 0.04527 0.04808 0.04885 0.05006 0.05069 0.05363 0.05551 0.05841 0.06450 0.06763 0.06951 0.07087 0.07354 0.07540 0.07865 0.08140 0.08428 0.11119 0.11514 0.11998 0.12173 0.13268 0.13544 0.15004 0.15565 0.15943 0.15951 0.15989 0.16031 0.16321 0.16683 0.16808 0.17488 0.18637 0.20783 0.21452 0.22458 0.23227 0.23491 0.24237 0.24955 0.25198 0.25857 0.25936 0.26782 0.28547 0.28980 0.29616 0.30025 0.30772 0.31263 0.31977 0.32046 0.32465 0.32686 0.32727 0.32849 0.33054 0.33072 0.33194 0.33237 0.33301 0.33340 0.33366 0.33455 0.33494 0.33532 0.33576 0.33643 0.33746 0.34430 0.34619 0.36078 0.36560 0.38783 0.46182 0.49105 0.49618 0.83906 0.99132 1.00001 RFO step: Lambda=-1.17803803D-08. 1 2 3 0.00199373 0.00000417 0.00000000 0.00000398 0.00000009 0.00000009 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 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 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 2.83545 2.65649 2.80924 2.66004 2.82185 2.64786 2.36399 2.36176 2.36590 2.89563 2.91990 2.09301 2.09178 2.91243 2.09096 2.89974 2.08698 2.09308 2.08155 2.08646 2.08859 2.08415 2.85702 2.85754 2.08765 2.08367 2.07764 2.85978 2.08735 2.07756 2.08372 2.07835 2.08868 2.08204 2.04512 2.04932 2.03209 1.96405 1.88260 1.90131 1.91810 1.92760 1.86710 1.85969 1.85151 1.88643 1.99607 1.95217 1.91145 1.93934 1.90968 1.91925 1.90648 1.90510 1.88308 1.91026 1.83636 1.91435 1.92323 1.93575 1.94124 1.93490 1.89976 1.81048 1.93723 1.95309 1.92402 2.14857 1.92243 2.21217 2.15422 1.91738 2.21149 1.91628 1.92949 1.91445 1.87174 1.90634 1.92500 2.15112 1.92517 2.20684 1.91352 1.91569 1.93007 1.90619 1.87163 1.92613 1.91487 1.91130 1.93302 1.89869 1.92819 1.87705 2.61494 -1.53455 0.51417 0.01231 -3.13594 1.89933 -2.31761 -0.22810 -0.03454 3.09297 1.49530 -0.64029 -2.68875 0.02726 -3.10361 -1.13379 3.10971 0.92413 3.03072 0.99103 -1.19455 1.00997 -1.02971 3.06789 3.14066 1.03405 -1.03130 -1.04422 3.13236 1.06701 1.01172 -1.09489 3.12295 3.07429 1.06293 -1.09437 -1.16451 3.10732 0.95002 1.04236 -0.96900 -3.12630 3.06655 -1.10301 1.05453 -1.10814 1.00548 -3.12016 0.94701 3.06064 -1.06501 -1.21500 0.84666 2.97322 1.91963 -2.30190 -0.17534 -1.21059 2.97875 0.84958 1.91635 -0.17750 -2.30667 -2.84851 1.35191 -0.71535 0.30423 -1.77854 2.43739 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00007 0.00003 0.00000 0.00005 0.00001 -0.00005 0.00004 0.00003 -0.00008 -0.00003 -0.00001 -0.00006 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00008 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00007 -0.00002 -0.00002 -0.00003 0.00003 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00004 -0.00004 -0.00015 0.00017 -0.00002 0.00015 -0.00032 0.00016 -0.00002 0.00010 -0.00009 -0.00016 0.00001 0.00015 -0.00026 0.00006 0.00019 -0.00003 -0.00011 0.00016 -0.00036 0.00009 0.00025 0.00073 0.00076 0.00079 -0.00018 -0.00042 0.00083 0.00082 0.00089 -0.00007 -0.00033 -0.00060 -0.00060 -0.00059 0.00004 0.00003 0.00001 -0.00007 -0.00005 -0.00001 -0.00009 -0.00007 -0.00002 -0.00010 -0.00007 -0.00068 -0.00069 -0.00069 -0.00066 -0.00067 -0.00067 -0.00064 -0.00065 -0.00065 0.00054 0.00049 0.00048 0.00056 0.00051 0.00050 0.00052 0.00047 0.00046 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00482 -0.00462 -0.00433 -0.00507 -0.00487 -0.00457 -0.00415 -0.00373 -0.00408 -0.00441 -0.00399 -0.00434 0.00612 0.00664 0.00631 0.00612 0.00664 0.00631 0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00006 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00005 -0.00002 -0.00002 0.00005 0.00000 0.00002 -0.00005 0.00000 -0.00004 0.00002 -0.00002 0.00002 -0.00001 0.00003 0.00005 -0.00006 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00007 -0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00003 0.00003 0.00003 -0.00003 0.00001 0.00001 -0.00004 -0.00008 -0.00002 0.00013 0.00069 0.00074 0.00076 -0.00009 -0.00007 -0.00062 -0.00064 -0.00063 0.00015 0.00025 0.00022 0.00023 0.00022 -0.00014 -0.00009 0.00000 -0.00006 -0.00003 0.00004 -0.00002 0.00001 0.00006 -0.00001 0.00002 -0.00010 -0.00012 -0.00015 -0.00011 -0.00013 -0.00016 -0.00012 -0.00014 -0.00017 0.00030 0.00035 0.00032 0.00032 0.00037 0.00034 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-0.00003 -0.00010 0.00012 -0.00044 0.00006 0.00037 0.00142 0.00149 0.00155 -0.00028 -0.00048 0.00020 0.00019 0.00026 0.00007 -0.00008 -0.00038 -0.00037 -0.00037 -0.00010 -0.00006 0.00001 -0.00013 -0.00008 0.00003 -0.00011 -0.00006 0.00004 -0.00010 -0.00005 -0.00078 -0.00081 -0.00084 -0.00077 -0.00080 -0.00083 -0.00076 -0.00079 -0.00082 0.00084 0.00084 0.00080 0.00089 0.00088 0.00085 0.00080 0.00079 0.00075 -0.00039 -0.00039 -0.00044 -0.00036 -0.00036 -0.00042 -0.00033 -0.00033 -0.00038 -0.00400 -0.00387 -0.00360 -0.00421 -0.00408 -0.00382 -0.00338 -0.00300 -0.00327 -0.00354 -0.00316 -0.00343 0.00620 0.00681 0.00634 0.00624 0.00685 0.00638 2.83551 2.65654 2.80923 2.66003 2.82182 2.64793 2.36398 2.36178 2.36590 2.89562 2.91994 2.09300 2.09178 2.91245 2.09098 2.89974 2.08697 2.09307 2.08153 2.08646 2.08859 2.08416 2.85702 2.85753 2.08768 2.08361 2.07766 2.85977 2.08740 2.07757 2.08366 2.07840 2.08869 2.08195 2.04506 2.04927 2.03202 1.96405 1.88262 1.90128 1.91808 1.92764 1.86710 1.85965 1.85165 1.88641 1.99608 1.95209 1.91145 1.93932 1.90969 1.91923 1.90650 1.90507 1.88311 1.91028 1.83637 1.91433 1.92321 1.93570 1.94131 1.93493 1.89975 1.81052 1.93721 1.95306 1.92400 2.14852 1.92245 2.21219 2.15422 1.91743 2.21143 1.91614 1.92964 1.91445 1.87185 1.90609 1.92514 2.15109 1.92529 2.20674 1.91340 1.91567 1.93020 1.90596 1.87171 1.92629 1.91484 1.91121 1.93314 1.89826 1.92825 1.87743 2.61637 -1.53306 0.51572 0.01203 -3.13642 1.89953 -2.31742 -0.22783 -0.03447 3.09289 1.49492 -0.64066 -2.68912 0.02716 -3.10366 -1.13377 3.10958 0.92405 3.03075 0.99092 -1.19461 1.01001 -1.02982 3.06784 3.13988 1.03324 -1.03214 -1.04498 3.13156 1.06619 1.01095 -1.09568 3.12213 3.07514 1.06377 -1.09357 -1.16362 3.10820 0.95086 1.04316 -0.96821 -3.12555 3.06616 -1.10340 1.05409 -1.10851 1.00512 -3.12058 0.94668 3.06031 -1.06539 -1.21900 0.84279 2.96961 1.91541 -2.30598 -0.17916 -1.21397 2.97575 0.84631 1.91280 -0.18066 -2.31010 -2.84231 1.35872 -0.70901 0.31047 -1.77169 2.44377 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.010293 0.001994 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.685736e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 16 16 16 17 17 17 8 12 10 13 11 15 12 13 15 8 9 18 19 10 20 11 21 22 23 24 25 26 14 16 27 28 29 17 30 31 32 33 34 35 1.5005 1.4058 1.4866 1.4076 1.4933 1.4012 1.251 1.2498 1.252 1.5323 1.5451 1.1076 1.1069 1.5412 1.1065 1.5345 1.1044 1.1076 1.1015 1.1041 1.1052 1.1029 1.5119 1.5121 1.1047 1.1026 1.0994 1.5133 1.1046 1.0994 1.1027 1.0998 1.1053 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 11 8 8 8 9 9 18 1 1 1 7 7 10 7 7 7 11 11 21 2 2 2 8 8 23 3 3 3 9 9 25 1 1 4 2 2 5 12 12 12 27 27 28 3 3 6 13 13 13 30 30 31 15 15 15 33 33 34 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 15 9 18 19 18 19 19 7 10 20 10 20 20 11 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 4 14 14 5 16 16 27 28 29 28 29 29 6 17 17 30 31 32 31 32 32 33 34 35 34 35 35 117.1766 117.4171 116.4303 112.5317 107.865 108.9372 109.8992 110.4435 106.9769 106.5527 106.084 108.0843 114.3661 111.851 109.518 111.1158 109.4166 109.9651 109.233 109.154 107.8923 109.4501 105.2157 109.6843 110.1932 110.9101 111.2248 110.8616 108.8482 103.7329 110.9952 111.9036 110.2382 123.1042 110.1469 126.7477 123.428 109.8575 126.7089 109.7948 110.5519 109.69 107.2428 109.2252 110.2945 123.25 110.304 126.4428 109.6368 109.761 110.5848 109.2169 107.2363 110.3589 109.7137 109.5095 110.7542 108.7871 110.4772 107.5472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 13 13 13 10 10 15 15 15 11 11 9 9 9 18 18 18 19 19 19 8 8 8 18 18 18 19 19 19 1 1 1 7 7 7 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 4 4 4 2 2 2 5 5 5 3 3 3 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 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 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 8 8 8 12 12 10 10 10 13 13 11 11 11 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 7 10 20 4 14 8 23 24 5 16 9 25 26 6 17 1 10 20 1 10 20 1 10 20 11 21 22 11 21 22 11 21 22 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 149.8253 -87.9235 29.4596 0.7054 -179.6762 108.8236 -132.7893 -13.0689 -1.979 177.2144 85.6744 -36.686 -154.054 1.562 -177.8235 -64.9613 178.1733 52.9489 173.6474 56.782 -68.4424 57.8672 -58.9981 175.7774 179.9464 59.2466 -59.089 -59.8292 179.471 61.1354 57.9672 -62.7326 178.9318 176.1439 60.9015 -62.7028 -66.7215 178.0361 54.4319 59.7229 -55.5195 -179.1238 175.7001 -63.1979 60.42 -63.492 57.61 -178.7721 54.2596 175.3616 -61.0205 -69.6146 48.5099 170.3527 109.9864 -131.889 -10.0462 -69.3618 170.6698 48.6774 109.7985 -10.1699 -132.1623 -163.2077 77.4585 -40.9865 17.431 -101.9028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,16,14,9,7,11,10,15,13,12,8,6,5,4,3,2,1/CRV:8.3,9.3,10.3,12.1,13.1,14.1/rA:35OOOO1O1O1CCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s9;s1s4;s2s5;s12;s3s6;s13;s15;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.531320 0.000000 5.380293 6.839017 0.000000 2.261606 4.623983 5.034207 0.000000 4.624744 2.264345 6.193943 5.840348 0.000000 4.996920 7.525928 2.264751 4.572991 7.363221 0.000000 2.414467 3.382917 3.791850 3.511868 3.169273 4.344269 0.000000 1.469290 2.425895 4.955286 2.726898 3.282682 5.217771 1.527771 0.000000 3.160569 4.502326 2.428866 3.267663 4.267048 3.204476 1.529543 2.530569 0.000000 2.343892 1.453323 6.295619 3.997012 2.714914 6.639610 2.565739 1.535967 3.895940 0.000000 4.398074 5.727555 1.460390 4.628637 4.981755 2.719573 2.518361 3.875928 1.525637 5.079759 0.000000 1.381315 4.502846 5.352693 1.207772 5.731105 4.645856 3.285772 2.449078 3.436829 3.551730 4.703471 0.000000 4.511260 1.382668 6.737892 5.535353 1.208032 7.799343 3.585472 3.179175 4.629049 2.432891 5.621073 5.515569 0.000000 2.333023 5.694294 6.241661 2.440682 6.952482 5.027608 4.426771 3.719280 4.604893 4.584032 5.643939 1.486614 6.781614 0.000000 5.552931 7.610153 1.378358 4.950969 7.254169 1.208456 4.495577 5.475858 3.124477 6.916938 2.433998 5.247941 7.712817 5.877668 0.000000 5.716492 2.331000 7.734179 6.402187 2.441689 8.948882 4.916016 4.402153 5.750215 3.701618 6.768528 6.561870 1.486517 7.877679 8.748961 0.000000 6.852027 8.768496 2.332173 5.903002 8.407421 2.438886 5.827521 6.732557 4.361742 8.204691 3.708649 6.389863 8.817933 7.009231 1.488882 9.717148 0.000000 3.341516 3.164596 4.148286 4.464729 2.262306 5.129056 1.114558 2.170042 2.182619 2.679327 2.829767 4.314412 2.944039 5.488909 5.101191 4.278276 6.362488 0.000000 2.484104 4.040552 4.063376 3.994400 3.752962 4.231719 1.110415 2.162376 2.179773 2.930570 2.695839 3.465835 4.304155 4.286373 4.607269 5.730149 6.048447 1.775061 0.000000 2.114464 2.481345 4.992410 2.316204 3.593806 5.405515 2.213157 1.116266 2.661583 2.197701 4.157236 2.537559 3.230618 3.986009 5.512248 4.158051 6.601608 2.732172 3.091450 0.000000 2.850180 4.959735 2.661301 2.492210 5.138532 2.659674 2.182552 2.713192 1.113001 4.222407 2.166476 2.711253 5.344640 3.771518 2.841053 6.440915 4.070790 3.105991 2.604921 2.752268 0.000000 3.734804 4.399423 2.657875 3.403448 4.185596 3.866187 2.184409 2.843495 1.108287 4.146304 2.170696 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1.104107 5.255631 3.663828 2.528773 4.652047 7.201045 4.007789 8.614571 3.086411 2.600382 3.100834 4.490825 4.799125 1.820156 0.000000 4.496025 5.751600 2.125495 6.468353 5.428822 2.447306 2.826094 4.245695 2.188937 5.309515 1.105234 5.715792 5.778491 6.288903 2.585377 6.760560 4.043313 3.189587 2.612188 4.791684 2.502589 3.094114 6.264079 5.212187 0.000000 4.999079 5.293076 2.056238 6.567826 5.285088 3.758626 2.816254 4.244934 2.198550 5.284702 1.102885 6.130937 5.309676 7.037538 3.286064 5.949197 4.424782 2.608269 3.145876 4.477610 3.098810 2.537187 6.257386 5.459575 1.811415 0.000000 2.735730 5.935136 7.467926 3.120540 6.747630 6.635235 5.106186 4.142602 5.465370 4.473040 6.728648 2.153475 6.865070 1.104737 7.327683 8.248763 8.422987 6.085602 5.013764 4.572520 4.738128 5.883835 4.155700 4.453291 6.659933 7.535867 0.000000 2.584885 6.304695 6.157000 3.234416 7.162860 5.223490 4.663492 4.031447 4.513533 4.927293 5.697317 2.161480 7.245368 1.102630 5.859051 8.590063 6.817252 5.734506 4.699152 4.329669 3.579832 4.884388 4.878397 5.045326 5.703389 6.628063 1.777185 0.000000 3.332736 6.565485 7.529654 2.636998 7.828017 6.891557 5.667245 4.611243 5.687102 5.242955 7.057524 2.148167 7.707167 1.099438 7.377760 8.951535 8.230959 6.622430 5.885855 4.627714 4.913405 5.802177 4.814114 5.560003 7.222168 7.879722 1.796967 1.807070 0.000000 6.469448 2.727787 8.763166 6.876272 3.116297 9.886902 5.463227 5.176005 6.802177 4.105422 7.445339 7.150250 2.151577 8.500231 9.846348 1.104576 11.099556 4.712835 5.738471 5.294125 7.574150 6.830083 4.429690 4.375165 7.742432 6.971903 8.496583 9.013493 9.178049 0.000000 6.756374 3.332526 8.105557 7.667433 2.637294 9.279770 5.204781 5.427126 6.481080 4.605595 6.762089 7.714570 2.149276 9.008701 9.221485 1.099397 10.493228 4.296665 5.314511 5.726895 7.357679 6.654224 5.279860 4.635225 6.945577 6.140441 9.011872 9.328667 9.822183 1.796710 0.000000 6.054965 2.582316 7.376769 6.580423 3.234794 8.784901 4.560018 4.593374 5.669200 4.028816 6.167656 6.838758 2.162152 8.263021 8.570892 1.102657 9.727200 3.613157 5.038300 4.567542 6.586145 5.568996 4.607969 4.482242 6.617975 5.558842 8.457454 8.618910 8.960806 1.777003 1.807765 0.000000 7.416341 9.762198 3.320158 8.719052 9.956756 2.646329 6.734413 7.697333 5.306267 9.131754 4.588559 8.023349 10.133434 8.049960 2.150026 11.042735 1.099813 7.280041 6.840403 7.820777 4.925089 5.518180 9.820765 9.250853 4.635631 5.302041 8.733447 7.093539 8.580321 11.979431 11.346666 10.665321 0.000000 6.714078 8.931965 2.797914 7.643956 9.515265 3.070713 6.086306 6.871713 4.548691 8.383573 4.163137 7.157722 9.477367 7.374075 2.151517 10.294284 1.105282 6.587701 6.471704 6.763345 4.247913 4.424794 8.985751 8.706541 4.614763 4.822345 8.213361 6.546171 7.793210 11.168984 10.723532 9.794155 1.792823 0.000000 7.540264 9.251280 2.540923 8.759884 9.506979 3.265957 6.378324 7.467679 4.933395 8.885843 4.002332 8.237504 9.553306 8.585690 2.164654 10.253625 1.101768 6.670241 6.657690 7.468051 4.925770 4.935930 9.647216 9.113988 4.343353 4.388416 9.325876 7.768530 9.149095 11.225036 10.512286 9.750454 1.808673 1.780401 0.000000 0.4709475 0.2170430 0.1612704 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= 201 201 201 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8235 LenP2D= 26061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.16D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -879.799798498601 -879.716986721246 0.082811777355 -880.056147625116 -0.339160903870 -880.140673176210 -0.084525551095 -880.239228162774 -0.098554986563 -880.243575564417 -0.004347401643 -880.243740021420 -0.000164457004 -880.243819546924 -0.000079525503 -880.243829324804 -0.000009777881 -880.243896251706 -0.000066926902 -880.243896340287 -0.000000088581 -880.243896380285 -0.000000039998 -880.243896418273 -0.000000037989 -880.243896431819 -0.000000013546 -880.243896432391 -0.000000000572 -880.243896432412 -0.000000000021 -880.243896432415 -0.000000000003 -880.243896432 17 8.772678661974e+02 -4.587523690864e+03 1.567281524469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.82489684e-01 2.63546488e-01 -1.43562773e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005579212 -0.004684280 0.015995048 0.014485913 -0.002883145 -0.014848322 -0.009736269 0.018694096 -0.007970826 -0.030772434 0.010474770 -0.061168348 -0.034574156 0.031572391 0.050596757 0.020677256 -0.059446013 0.030498165 -0.000768337 0.012958316 0.001851685 0.007818568 0.002240645 0.006856355 -0.002378842 -0.007211171 -0.001892126 0.005638634 -0.007461799 -0.000887591 0.000707091 0.005931857 -0.000370361 0.023368164 -0.012304274 0.042784454 0.029006650 -0.021577469 -0.039741549 -0.000769549 -0.020465784 0.006173949 -0.017473526 0.044006538 -0.022283944 0.008081141 0.013171781 -0.015761851 -0.017676141 -0.000136636 -0.010567817 -0.001139613 -0.005566414 -0.001858277 0.001922557 -0.001555138 -0.002229606 0.001797104 0.000744231 0.006226652 -0.000178157 0.005259211 0.004075862 0.000255721 0.002033561 0.002148937 -0.006718696 -0.000198142 0.002863275 -0.002842758 -0.000717270 0.001147491 0.003421877 -0.000896986 0.000968820 0.006465906 -0.001589836 0.002959549 -0.000005742 0.003368094 -0.001474327 -0.001635815 0.000609487 -0.001582124 -0.001212136 -0.000405795 -0.002767590 -0.000705952 0.001930804 0.002178626 -0.002003013 0.001814395 0.001282114 -0.001982114 -0.001539299 0.003564422 -0.000494944 -0.002778567 0.001615199 0.000743818 -0.002903890 -0.000407509 0.003098583 -0.000488268 0.002024809 0.061168348 0.015754293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -880.265570922292 -880.265755939785 -0.000185017493 -880.265839414952 -0.000083475168 -880.265838522638 0.000000892314 -880.265839721738 -0.000001199099 -880.265839738533 -0.000000016796 -880.265839759704 -0.000000021170 -880.265839761295 -0.000000001592 -880.265839761358 -0.000000000062 -880.265839761375 -0.000000000018 -880.265839761 10 8.762586459382e+02 -4.502518673661e+03 1.525224839442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814141 -18.812069 -18.804080 -18.770862 -18.768754 -18.760256 -10.040405 -10.038572 -10.030598 -9.972804 -9.961750 -9.955445 -9.916030 -9.913349 -9.911154 -9.908829 -9.904484 -1.015810 -1.012277 -1.005137 -0.941382 -0.936709 -0.928790 -0.752912 -0.719859 -0.700808 -0.688539 -0.670523 -0.634811 -0.587436 -0.552488 -0.518450 -0.512505 -0.500185 -0.455689 -0.450561 -0.443880 -0.440617 -0.432743 -0.423230 -0.417646 -0.416204 -0.410221 -0.400792 -0.397979 -0.387733 -0.371423 -0.369783 -0.365905 -0.362411 -0.358293 -0.346141 -0.340718 -0.335107 -0.325113 -0.320092 -0.317488 -0.306035 -0.296010 -0.292669 -0.277559 -0.258454 -0.251745 -0.238642 -0.235114 -0.227508 -0.056105 -0.052972 -0.045304 0.017008 0.045849 0.075192 0.082606 0.088098 0.092723 0.100417 0.104358 0.112152 0.121849 0.125651 0.127835 0.133068 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22.451819 22.532225 22.589306 22.600028 22.603714 22.605851 22.628277 22.673140 41.492917 41.500585 41.508553 41.514705 41.521356 41.521915 29.116051 29.115779 29.116053 29.117033 29.117141 29.117265 15.958356 15.958166 15.958355 15.958888 15.957360 15.958861 15.954873 15.954800 15.956529 15.954943 15.956938 2.467151 2.499234 2.486466 2.787063 2.829321 2.816587 1.538964 1.541592 1.549022 1.507106 1.556985 1.597210 1.762773 1.534870 1.510608 1.830325 1.684300 1.399198 1.290967 1.550409 1.367128 1.717110 1.555204 1.384550 1.359317 1.884018 1.484441 1.394000 1.637927 1.277699 1.440161 1.314063 1.344602 1.462578 1.516649 1.536677 1.548563 1.764015 1.683402 1.801047 1.810114 1.883782 1.658607 2.371557 2.378324 2.300024 2.431045 2.429931 2.425249 2.252435 2.271767 2.265744 2.377126 2.036565 1.718025 1.512818 1.384224 1.419495 1.228108 1.263811 1.372840 1.439062 1.228741 1.239162 1.177431 1.320118 1.299781 1.236149 1.477263 1.383167 1.444358 1.253987 1.191030 1.282473 1.353352 1.260821 1.678166 1.711961 1.644971 1.663223 1.740081 1.785841 1.755130 1.437064 1.323714 1.335713 1.375305 1.307877 1.349136 1.263847 1.411505 1.565772 1.700363 1.769831 1.543083 1.565411 1.599706 1.941880 1.668006 2.030211 2.470641 2.635148 1.937999 2.286847 1.766963 1.995285 2.064551 2.022688 2.149604 2.696195 2.199703 2.353674 3.181210 2.720616 2.648482 2.143677 1.882462 2.016639 2.263362 2.165029 2.767284 2.618768 2.444179 2.401230 2.321442 2.666356 2.705107 2.579551 2.686669 2.728032 2.759530 2.738826 2.709767 2.690402 2.715290 2.793333 2.976530 2.954101 2.766572 2.876755 2.726830 2.802642 2.888118 2.885927 3.003886 2.751870 2.803950 2.674888 2.641517 2.701876 2.607217 2.684186 2.756021 2.721229 2.722348 2.715344 2.643726 2.648060 2.889029 2.843331 2.883937 2.930957 2.847758 2.900050 2.942747 3.076150 5.139750 5.174406 5.194785 5.148401 4.976858 5.020340 57.405323 57.405348 57.405851 57.413804 57.406567 57.393156 57.386798 57.386453 57.387254 57.390320 57.378218 105.846495 105.848303 105.846893 105.845371 105.846383 105.846461 8.762586459382D+02 PT14585.400S 2017-12-21T10:16:19.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.275828 -0.235244 -0.244571 -0.222111 -0.219968 -0.219537 -0.451254 0.029956 -0.370820 -0.413618 -0.339877 0.294797 0.299765 -0.782992 0.283605 -0.775787 -0.778842 0.258547 0.222660 0.259861 0.254915 0.216725 0.244348 0.244304 0.225239 0.228575 0.256060 0.259399 0.243733 0.248520 0.246999 0.262873 0.243208 0.247107 0.259253 0.00000 -18.76026 -10.04041 -10.03857 -10.03060 -9.97280 -9.96175 -9.95545 -9.91603 -9.91335 -9.91115 -9.90883 -9.90448 -1.01581 -1.01228 -1.00514 -0.94138 -0.93671 -0.92879 -0.75291 -0.71986 -0.70081 -0.68854 -0.67052 -0.63481 -0.58744 -0.55249 -0.51845 -0.51251 -0.50019 -0.45569 -0.45056 -0.44388 -0.44062 -0.43274 -0.42323 -0.41765 -0.41620 -0.41022 -0.40079 -0.39798 -0.38773 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1.08247 1.08685 1.09410 1.09835 1.10525 1.14957 1.17756 1.19112 1.22231 1.23703 1.27077 1.28020 1.30785 1.32483 1.45399 1.62674 1.63335 1.64095 1.69973 1.72118 1.74611 22.35559 22.35943 22.36995 22.45182 22.53223 22.58931 22.60003 22.60371 22.60585 22.62828 22.67314 41.49292 41.50058 41.50855 41.51470 41.52136 41.52192 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81414 -18.81207 -18.80408 -18.77086 -18.76875 -18.76026 -10.04041 -10.03857 -10.03060 -9.97280 -9.96175 -9.95545 -9.91603 -9.91335 -9.91115 -9.90883 -9.90448 -1.01581 -1.01228 -1.00514 -0.94138 -0.93671 -0.92879 -0.75291 -0.71986 -0.70081 -0.68854 -0.67052 -0.63481 -0.58744 -0.55249 -0.51845 -0.51251 -0.50019 -0.45569 -0.45056 -0.44388 -0.44062 -0.43274 -0.42323 -0.41765 -0.41620 -0.41022 -0.40079 -0.39798 -0.38773 -0.37142 -0.36978 -0.36591 -0.36241 -0.35829 -0.34614 -0.34072 -0.33511 -0.32511 -0.32009 -0.31749 -0.30603 -0.29601 -0.29267 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0.72440 0.83684 0.85656 0.15492 0.05260 0.05589 1.17416 0.81433 0.72678 0.71821 0.93874 0.88227 0.92646 0.21224 0.16415 0.19914 1.17470 0.81405 0.81409 0.22184 0.86832 0.74859 0.80368 0.06311 0.11518 0.09194 1.17417 0.81433 0.72723 0.71478 0.93248 0.89002 0.92388 0.21080 0.16695 0.19360 1.17417 0.81433 0.72731 0.71391 0.86951 0.94334 0.93246 0.15395 0.21537 0.20902 0.51123 0.28257 0.50976 0.26068 0.50981 0.23636 0.51051 0.23741 0.51166 0.28097 0.51303 0.23380 0.50541 0.24822 0.50941 0.25460 0.51578 0.26221 0.50216 0.24775 0.50301 0.24271 0.50502 0.24835 0.50196 0.24417 0.50499 0.24858 0.50354 0.24810 0.50509 0.24946 0.50245 0.24990 0.50432 0.24647 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 O O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.278059 -0.257036 -0.252956 -0.244052 -0.243068 -0.248780 -0.416825 0.027593 -0.371047 -0.356566 -0.315830 0.290973 0.290682 -0.756467 0.284496 -0.748245 -0.753360 0.206205 0.229556 0.253821 0.252075 0.207369 0.253170 0.246366 0.235991 0.222006 0.250086 0.254279 0.246636 0.253874 0.246431 0.248365 0.245456 0.247650 0.249210 0.00000 -1.49248225e-01 3.25758506e-01 -5.90651141e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3794 0.8280 -1.5013 1.7559 -93.2510 -91.3686 -114.6188 2.8636 5.6306 -9.6834 6.4951 8.3775 -14.8727 2.8636 5.6306 -9.6834 -35.8697 11.6831 -68.3374 22.1426 20.5584 -48.2900 3.4403 13.5980 -16.8842 -48.0401 -4693.6317 -2320.7314 -527.3950 -192.1188 269.8699 -245.9659 -143.3249 272.9676 -47.4564 -1275.9598 -1115.7574 -579.9501 -48.0756 73.5404 -141.9899 0 -880.2658398 9.614E-9 8.696E-6 4.8289591,6.2284963,-11.0574554,2.1290298,4.1862429,-7.1994047 C01 [X(C11H18O6)] -0.1492482 0.3257585 -0.5906511 @ -0.000022923 0.000000507 0.000014240 0.000001695 -0.000000411 0.000003733 0.000018761 0.000010654 -0.000011533 -0.000005289 0.000008266 0.000015438 -0.000002041 0.000000861 0.000012050 -0.000004667 0.000004465 -0.000000825 0.000005243 0.000005857 -0.000002714 0.000017822 -0.000001842 0.000017537 -0.000013267 -0.000008803 -0.000007421 0.000004816 0.000008941 -0.000009864 -0.000011323 0.000005328 0.000003118 0.000014469 -0.000024099 -0.000023816 0.000002508 -0.000007106 -0.000022459 -0.000007824 0.000004408 0.000015068 0.000001120 -0.000015159 0.000002916 -0.000011098 0.000001998 -0.000011060 0.000006495 0.000000604 -0.000025237 -0.000001649 0.000000545 -0.000000472 0.000005107 0.000004763 -0.000005480 -0.000003060 0.000001650 -0.000003927 0.000002757 -0.000000043 -0.000000215 -0.000001290 0.000001786 0.000002949 -0.000005400 0.000004893 -0.000003844 0.000000032 0.000001841 0.000000179 0.000000286 -0.000000143 -0.000001533 0.000005408 0.000002060 0.000000369 0.000002597 0.000000939 0.000000840 0.000004600 -0.000000352 0.000001881 0.000002251 -0.000001213 0.000003938 0.000004392 -0.000000313 -0.000002531 0.000000582 -0.000000653 -0.000003442 -0.000000174 -0.000001714 -0.000001048 -0.000008903 0.000000740 0.000003408 -0.000002640 -0.000008635 0.000019117 0.000000606 -0.000000621 0.000020642 228.1140999999999 AuxInfo=1/0/N:17,16,14,9,7,11,10,15,13,12,8,6,5,4,3,2,1/CRV:8.3,9.3,10.3,12.1,13.1,14.1/rA:35OOOO1O1O1CCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s9;s1s4;s2s5;s12;s3s6;s13;s15;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000231561 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1140999999999 0 1 AuxInfo=1/0/N:17,16,14,9,7,11,10,15,13,12,8,6,5,4,3,2,1/CRV:8.3,9.3,10.3,12.1,13.1,14.1/rA:35OOOO1O1O1CCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s9;s1s4;s2s5;s12;s3s6;s13;s15;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4924.inp" -scrdir="/scratch/" chk=000231561-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 000231561 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000131 0.000035 0.111500 0.029229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.514490e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.7693521481 206 480 206 66 66 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 35 35 35 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 0 228.1140999999999 AuxInfo=1/0/N:17,16,14,9,7,11,10,15,13,12,8,6,5,4,3,2,1/CRV:8.3,9.3,10.3,12.1,13.1,14.1/rA:35OOOO1O1O1CCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s9;s1s4;s2s5;s12;s3s6;s13;s15;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.753399 0.000000 5.317641 6.743618 0.000000 2.337087 4.353534 6.748027 0.000000 4.717056 2.341303 6.991323 6.117987 0.000000 5.185846 7.591717 2.335485 6.919134 7.574838 0.000000 2.430918 3.080092 3.862053 4.172558 3.551460 4.515579 0.000000 1.500458 2.472049 5.051123 2.789130 3.721306 5.528818 1.532301 0.000000 2.979939 4.462380 2.493273 4.511330 5.046722 3.348844 1.545147 2.559287 0.000000 2.430634 1.486585 6.404511 3.341501 2.794661 6.836178 2.582989 1.541192 3.953744 0.000000 4.358700 5.436439 1.493260 6.042743 5.511848 2.767746 2.539767 3.913312 1.534477 5.122563 0.000000 1.405752 4.479185 6.213857 1.250970 5.825308 6.043278 3.680854 2.480780 3.995763 3.197650 5.466074 0.000000 4.683005 1.407635 7.028796 5.666176 1.249787 7.893954 3.525204 3.443347 4.982068 2.473556 5.619014 5.624433 0.000000 2.392892 5.841442 6.810805 2.472610 6.900266 6.128751 4.757065 3.795642 4.878089 4.450006 6.210871 1.511873 6.883244 0.000000 5.594957 7.654837 1.401190 7.098329 7.821726 1.251982 4.619860 5.692230 3.233048 7.084042 2.460852 6.402113 7.985581 6.689271 0.000000 6.007730 2.390411 7.802830 6.700242 2.471410 8.976110 4.665455 4.645745 5.967799 3.781991 6.476169 6.850222 1.512142 8.198874 8.908637 0.000000 6.839220 8.938874 2.392718 8.069217 9.249024 2.471549 5.976573 6.957467 4.497728 8.410908 3.782671 7.470932 9.331416 7.686229 1.513329 10.165696 0.000000 3.388449 2.702858 4.143143 4.838651 3.102154 5.211194 1.107571 2.148473 2.186132 2.783952 2.785758 4.554151 2.905264 5.752962 5.140822 3.815858 6.440769 0.000000 2.634530 3.481130 4.186831 4.746026 3.270096 4.390228 1.106923 2.161973 2.192614 2.817913 2.779023 4.028430 3.632518 4.867940 4.747257 4.926090 6.211782 1.779871 0.000000 2.122832 2.714170 5.159828 2.404626 4.454334 5.923821 2.198716 1.106487 2.785274 2.176945 4.223083 2.561204 3.896386 4.021659 5.893322 4.838946 7.000625 2.566440 3.098567 0.000000 2.619792 5.059189 2.764170 4.226189 5.655691 2.853890 2.177540 2.797798 1.104379 4.250608 2.165812 3.508615 5.684797 4.108305 3.010861 6.805342 4.264873 3.095086 2.540820 3.088887 0.000000 3.400073 4.566138 2.690623 4.357102 5.560038 4.004887 2.187006 2.806382 1.107608 4.241409 2.167191 4.128230 5.251058 5.151844 3.597822 6.048180 4.589871 2.532404 3.107199 2.577981 1.788313 0.000000 2.675774 2.069491 7.228587 2.843225 3.652714 7.579901 3.524516 2.181881 4.738988 1.101511 6.036657 2.947562 3.220325 4.180972 7.845106 4.362033 9.114491 3.794960 3.808216 2.486925 4.895784 4.901986 0.000000 2.702852 2.129490 6.624169 4.090056 2.332567 6.795736 2.815842 2.192936 4.270968 1.104108 5.255632 3.663828 2.528773 4.652047 7.201045 4.007789 8.614571 3.086412 2.600382 3.100834 4.490824 4.799125 1.820156 0.000000 4.496026 5.751601 2.125495 6.468353 5.428822 2.447306 2.826095 4.245695 2.188938 5.309515 1.105234 5.715793 5.778491 6.288903 2.585377 6.760560 4.043313 3.189587 2.612188 4.791684 2.502589 3.094114 6.264079 5.212188 0.000000 4.999079 5.293077 2.056238 6.567826 5.285089 3.758627 2.816254 4.244934 2.198551 5.284702 1.102885 6.130938 5.309676 7.037538 3.286064 5.949197 4.424782 2.608270 3.145876 4.477611 3.098809 2.537187 6.257385 5.459575 1.811414 0.000000 2.735729 5.935136 7.467926 3.120540 6.747629 6.635235 5.106186 4.142602 5.465369 4.473040 6.728649 2.153474 6.865069 1.104736 7.327683 8.248762 8.422987 6.085602 5.013764 4.572519 4.738128 5.883835 4.155700 4.453291 6.659933 7.535867 0.000000 2.584884 6.304695 6.157000 3.234416 7.162859 5.223489 4.663492 4.031447 4.513532 4.927293 5.697316 2.161480 7.245368 1.102631 5.859050 8.590062 6.817252 5.734506 4.699152 4.329668 3.579832 4.884387 4.878397 5.045326 5.703388 6.628063 1.777185 0.000000 3.332735 6.565485 7.529654 2.636997 7.828016 6.891557 5.667245 4.611243 5.687101 5.242955 7.057524 2.148166 7.707166 1.099437 7.377759 8.951534 8.230959 6.622430 5.885856 4.627714 4.913405 5.802177 4.814114 5.560002 7.222169 7.879722 1.796967 1.807070 0.000000 6.469448 2.727787 8.763166 6.876273 3.116297 9.886903 5.463227 5.176005 6.802177 4.105422 7.445339 7.150250 2.151577 8.500231 9.846348 1.104577 11.099556 4.712835 5.738471 5.294126 7.574150 6.830083 4.429690 4.375165 7.742432 6.971904 8.496583 9.013493 9.178049 0.000000 6.756374 3.332525 8.105557 7.667433 2.637293 9.279771 5.204781 5.427125 6.481080 4.605594 6.762089 7.714569 2.149275 9.008701 9.221485 1.099397 10.493228 4.296665 5.314511 5.726895 7.357678 6.654224 5.279859 4.635225 6.945577 6.140441 9.011872 9.328666 9.822182 1.796709 0.000000 6.054965 2.582316 7.376769 6.580423 3.234794 8.784901 4.560018 4.593373 5.669199 4.028816 6.167656 6.838758 2.162153 8.263022 8.570892 1.102657 9.727199 3.613157 5.038300 4.567542 6.586144 5.568996 4.607969 4.482242 6.617975 5.558843 8.457454 8.618910 8.960805 1.777004 1.807765 0.000000 7.416341 9.762198 3.320157 8.719051 9.956756 2.646329 6.734413 7.697333 5.306267 9.131754 4.588559 8.023349 10.133433 8.049960 2.150026 11.042734 1.099813 7.280041 6.840403 7.820776 4.925090 5.518179 9.820765 9.250853 4.635631 5.302040 8.733446 7.093538 8.580321 11.979430 11.346665 10.665320 0.000000 6.714079 8.931966 2.797914 7.643956 9.515266 3.070714 6.086307 6.871713 4.548692 8.383574 4.163138 7.157723 9.477368 7.374075 2.151517 10.294284 1.105281 6.587701 6.471704 6.763345 4.247914 4.424795 8.985751 8.706541 4.614763 4.822345 8.213361 6.546171 7.793211 11.168984 10.723532 9.794155 1.792822 0.000000 7.540264 9.251281 2.540923 8.759885 9.506980 3.265958 6.378325 7.467679 4.933396 8.885843 4.002332 8.237505 9.553307 8.585690 2.164655 10.253624 1.101768 6.670242 6.657690 7.468051 4.925771 4.935930 9.647216 9.113988 4.343353 4.388416 9.325877 7.768530 9.149096 11.225037 10.512286 9.750454 1.808674 1.780401 0.000000 C11H18O6 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 0 228.1140999999999 AuxInfo=1/0/N:17,16,14,9,7,11,10,15,13,12,8,6,5,4,3,2,1/CRV:8.3,9.3,10.3,12.1,13.1,14.1/rA:35OOOO1O1O1CCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s9;s1s4;s2s5;s12;s3s6;s13;s15;s7;s7;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4709475 0.2170430 0.1612704 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= 9591 NPrTT= 48616 LenC2= 8235 LenP2D= 26061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.16D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -879.809301756809 -879.607822755212 0.201479001596 -880.064633741580 -0.456810986368 -880.056457133121 0.008176608459 -880.208517253775 -0.152060120654 -880.264710166864 -0.056192913089 -880.265104884596 -0.000394717732 -880.265732983320 -0.000628098724 -880.265748288914 -0.000015305595 -880.265804133419 -0.000055844504 -880.265799818698 0.000004314721 -880.265804581862 -0.000004763164 -880.265804711797 -0.000000129935 -880.265804731587 -0.000000019790 -880.265804734201 -0.000000002614 -880.265804734664 -0.000000000462 -880.265804734684 -0.000000000020 -880.265804735 17 8.762588210955e+02 -4.502518862892e+03 1.525224884913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748275. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.24D-15 1.00D-09 XBig12= 1.68D+02 3.74D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.24D-15 1.00D-09 XBig12= 8.54D+01 1.86D+00. 105 vectors produced by pass 2 Test12= 9.24D-15 1.00D-09 XBig12= 3.01D-01 4.66D-02. 105 vectors produced by pass 3 Test12= 9.24D-15 1.00D-09 XBig12= 1.16D-04 1.04D-03. 64 vectors produced by pass 4 Test12= 9.24D-15 1.00D-09 XBig12= 3.97D-09 6.22D-06. 3 vectors produced by pass 5 Test12= 9.24D-15 1.00D-09 XBig12= 1.73D-13 4.71D-08. 1 vectors produced by pass 6 Test12= 9.24D-15 1.00D-09 XBig12= 1.20D-16 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.497 14.243 148.053 4.662 1.732 119.094 196.265 15.757 223.233 22.228 -2.804 254.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2026.600S Wed Jan 3 09:55:19 2018 -18.81414 -18.81205 -18.80408 -18.77087 -18.76875 -18.76027 -10.04041 -10.03856 -10.03060 -9.97279 -9.96174 -9.95545 -9.91603 -9.91334 -9.91116 -9.90883 -9.90449 -1.01581 -1.01227 -1.00514 -0.94138 -0.93670 -0.92879 -0.75291 -0.71986 -0.70081 -0.68854 -0.67052 -0.63481 -0.58744 -0.55249 -0.51845 -0.51250 -0.50019 -0.45569 -0.45056 -0.44388 -0.44061 -0.43274 -0.42323 -0.41765 -0.41620 -0.41022 -0.40079 -0.39798 -0.38773 -0.37142 -0.36978 -0.36591 -0.36241 -0.35829 -0.34614 -0.34072 -0.33511 -0.32511 -0.32009 -0.31749 -0.30604 -0.29601 -0.29267 -0.27755 -0.25845 -0.25175 -0.23865 -0.23511 -0.22752 -0.05610 -0.05296 -0.04530 0.01701 0.04586 0.07520 0.08261 0.08809 0.09274 0.10043 0.10436 0.11215 0.12185 0.12564 0.12783 0.13307 0.13466 0.14268 0.14734 0.15068 0.15510 0.16293 0.16600 0.16720 0.17018 0.17351 0.17616 0.18016 0.18980 0.20165 0.20519 0.20896 0.22192 0.22582 0.24055 0.24498 0.24968 0.25154 0.25467 0.25856 0.25901 0.26283 0.26527 0.27163 0.28823 0.29816 0.31322 0.32115 0.34109 0.34921 0.35326 0.36421 0.37370 0.37786 0.38747 0.39035 0.40376 0.41381 0.43963 0.45415 0.46556 0.48041 0.48238 0.48610 0.50440 0.51296 0.54810 0.55753 0.56062 0.59134 0.60904 0.63007 0.64023 0.65067 0.67287 0.69367 0.70097 0.71379 0.72088 0.78731 0.80163 0.81526 0.82805 0.83688 0.83816 0.84454 0.86558 0.86923 0.87929 0.88876 0.89554 0.90375 0.92803 0.93738 0.99753 1.01148 1.01625 1.02864 1.03830 1.05821 1.06941 1.07465 1.08247 1.08685 1.09411 1.09836 1.10525 1.14956 1.17757 1.19111 1.22231 1.23703 1.27077 1.28022 1.30783 1.32483 1.45399 1.62673 1.63335 1.64094 1.69974 1.72119 1.74611 22.35559 22.35943 22.36995 22.45182 22.53222 22.58931 22.60003 22.60372 22.60585 22.62828 22.67314 41.49291 41.50059 41.50857 41.51471 41.52135 41.52191 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 O O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.278169 -0.257029 -0.252992 -0.244085 -0.243055 -0.248808 -0.416849 0.027866 -0.371111 -0.356506 -0.315740 0.291120 0.290680 -0.756517 0.284563 -0.748316 -0.753346 0.206210 0.229554 0.253677 0.252063 0.207344 0.253180 0.246332 0.235973 0.221977 0.250069 0.254299 0.246620 0.253887 0.246433 0.248388 0.245449 0.247644 0.249198 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O C C C C C C C C C C C -0.278169 -0.257029 -0.252992 -0.244085 -0.243055 -0.248808 0.018915 0.281542 0.088295 0.143006 0.142210 0.291120 0.290680 -0.005529 0.284563 0.000391 -0.011055 0.00000 2.70028379e-02 -3.03540489e-01 -6.20337927e-01 1.49497046e+02 1.42432132e+01 1.48052934e+02 4.66217124e+00 1.73167137e+00 1.19094267e+02 -8.0063 -1.8997 -0.0012 -0.0011 -0.0009 4.6952 16.8421 25.2435 27.1748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8099 25.2336 27.1138 31.8464 33.8507 36.3419 38.4953 53.8777 65.5119 66.8132 75.5743 100.5061 123.8774 133.1603 187.5869 209.6803 247.5104 276.3877 286.6727 296.5483 343.1647 403.0482 418.7010 456.8612 483.4254 510.8718 563.3056 566.3957 570.3203 611.5409 620.8703 629.8224 743.2094 768.3037 786.4265 806.6295 882.9014 887.2635 936.3678 949.7416 956.5867 994.4925 1001.2711 1002.9980 1030.6782 1041.5560 1041.8287 1042.3860 1063.7802 1078.9118 1122.2193 1151.5181 1189.5866 1198.0927 1199.0689 1207.2930 1234.9988 1268.8208 1286.1208 1292.7912 1306.5169 1333.6507 1369.0967 1371.5715 1374.1765 1383.8563 1384.4696 1385.0661 1451.2631 1452.3600 1452.7887 1453.1385 1453.8409 1453.9377 1455.2019 1456.4017 1460.3269 1481.0988 1650.9490 1651.7464 1659.1428 2989.3046 2996.8772 3006.5174 3007.7223 3008.6279 3020.7166 3026.4748 3034.6689 3048.4904 3069.3785 3096.8459 3097.8509 3098.3683 3101.4936 3113.6567 3141.6760 3143.6329 3144.2403 3.7011 3.4153 1.3255 1.6296 3.5899 3.3043 5.2152 1.5167 3.3378 1.9109 3.1589 2.4345 4.8149 2.6018 4.1311 6.9418 3.5266 2.8469 3.9062 3.1453 4.1249 3.6343 2.6713 3.7362 3.5942 3.2270 3.2021 3.1558 3.2354 4.7587 4.8135 4.2892 1.4390 2.5568 4.1103 2.4296 1.6861 4.1605 2.5124 4.3110 4.0533 1.9324 2.1399 2.3215 3.1248 1.6926 1.6626 1.6649 2.7220 2.1938 3.3244 2.0859 2.6210 3.3757 1.6563 2.9745 1.2312 1.2192 1.2501 1.0975 1.1605 1.2889 1.2696 1.3729 1.5661 1.2432 1.2696 1.2668 1.0893 1.0623 1.0625 1.0600 1.0527 1.0504 1.0586 1.0698 1.0873 1.0928 8.8716 9.3686 8.8943 1.0600 1.0616 1.0379 1.0374 1.0372 1.0579 1.0824 1.0628 1.0948 1.1021 1.0963 1.0965 1.0951 1.1080 1.1088 1.1018 1.1014 1.1014 0.0006 0.0013 0.0006 0.0010 0.0024 0.0026 0.0046 0.0026 0.0084 0.0050 0.0106 0.0145 0.0435 0.0272 0.0856 0.1798 0.1273 0.1281 0.1891 0.1630 0.2862 0.3478 0.2759 0.4595 0.4949 0.4962 0.5986 0.5965 0.6200 1.0486 1.0932 1.0025 0.4683 0.8892 1.4978 0.9314 0.7744 1.9298 1.2979 2.2911 2.1853 1.1260 1.2640 1.3760 1.9558 1.0819 1.0633 1.0659 1.8149 1.5046 2.4667 1.6296 2.1853 2.8550 1.4031 2.5544 1.1064 1.1564 1.2183 1.0807 1.1671 1.3507 1.4021 1.5217 1.7424 1.4028 1.4338 1.4319 1.3517 1.3202 1.3212 1.3187 1.3110 1.3083 1.3208 1.3370 1.3662 1.4124 14.2468 15.0595 14.4255 5.5808 5.6176 5.5277 5.5291 5.5314 5.6872 5.8414 5.7666 5.9944 6.1177 6.1948 6.1999 6.1938 6.2795 6.3334 6.4075 6.4127 6.4156 0.8658 0.0249 0.8598 0.6380 4.3028 0.0578 1.5648 4.6047 1.9663 0.9038 1.3239 0.6636 1.2142 0.5177 7.9402 2.8896 0.1445 13.6016 1.1678 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