Gaussian 09 GINC-KIMIK2072 CBGUSER 000083224 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:11,15,9,14,7,5,4,6,8,12,10,13,1,3,2/CRV:11.3,12.3,13.1,14.1/rA:37O1OO1CCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s3s12;s2;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18382.inp" -scrdir="/scratch/" chk=000083224.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000083224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 14 14 14 15 15 15 10 13 14 13 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 13 31 32 15 33 34 35 36 37 1.2293 1.3672 1.4314 1.2227 1.5309 1.5319 1.0967 1.0967 1.5304 1.0967 1.0966 1.5279 1.0972 1.0974 1.5301 1.0971 1.0971 1.5227 1.0958 1.096 1.521 1.0965 1.0966 1.5177 1.0944 1.0945 1.0946 1.5087 1.0954 1.0955 1.5139 1.0957 1.0956 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 1 1 8 9 9 9 28 28 29 10 10 10 13 13 31 2 2 3 2 2 2 15 15 33 14 14 14 35 35 36 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 12 12 28 29 30 29 30 30 13 31 32 31 32 32 3 12 12 15 33 34 33 34 34 35 36 37 36 37 37 115.5457 111.2378 109.5766 109.7362 109.4407 109.55 107.2111 111.2062 109.7237 109.6496 109.5906 109.3916 107.1912 112.4139 109.6774 109.3314 109.4252 109.3133 106.5039 113.3323 109.4257 109.0884 108.9477 109.0896 106.7459 113.934 109.5323 109.5588 107.8313 107.4717 108.3529 113.5338 109.3181 109.3275 108.6515 108.9588 106.8329 122.0842 122.569 115.346 110.3488 110.8877 110.855 108.1786 108.184 108.29 116.6195 107.3887 107.2786 107.8122 107.7506 109.9055 125.6446 108.6817 125.6647 109.0069 109.4555 109.4626 109.75 109.7486 109.4028 110.9565 110.6041 110.5975 108.8493 108.8429 106.8769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 24 24 25 25 7 7 7 26 26 26 27 27 27 1 1 1 8 8 8 10 10 31 31 32 32 2 2 2 33 33 33 34 34 34 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 3 12 15 33 34 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 1 12 1 12 1 12 28 29 30 28 29 30 28 29 30 13 31 32 13 31 32 2 3 2 3 2 3 35 36 37 35 36 37 35 36 37 -0.0053 -178.9648 -179.999 59.9529 -59.9484 -178.7404 59.8487 -57.6294 -57.5959 -179.0068 63.5152 59.8707 -61.5402 -179.0183 178.5908 -59.4334 57.0013 57.3667 179.3425 -64.2228 -59.9117 62.0642 178.4988 178.7826 56.9739 -59.4709 -59.7288 178.4626 62.0177 57.5204 -64.2882 179.267 -176.9497 62.1907 -56.5332 60.9314 -59.9282 -178.6521 -55.3499 -176.2095 65.0666 177.0704 55.5835 -61.0405 -60.8541 177.6589 61.0349 55.3246 -66.1624 177.2136 0.8266 -179.489 122.6311 -57.6845 -120.7534 58.9311 179.915 -60.2379 60.0823 -58.2263 61.6207 -178.059 57.8211 177.6682 -62.0115 0.9342 -120.0972 121.8005 -178.7485 60.22 -57.8822 178.4184 -0.5409 -60.7745 120.2662 57.8026 -121.1567 -179.9937 59.1027 -59.1025 -60.1276 178.9688 60.7636 60.1325 -60.7711 -178.9763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 7039 LenP2D= 22347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.61D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00171 0.00304 0.00334 0.00364 0.00368 0.00375 0.00406 0.00489 0.00582 0.01064 0.02173 0.02917 0.03454 0.03470 0.03495 0.03534 0.03567 0.03829 0.04545 0.04766 0.04804 0.04813 0.04844 0.04870 0.04925 0.05175 0.05456 0.05537 0.05605 0.05660 0.05704 0.05824 0.06952 0.08323 0.08383 0.08445 0.08450 0.08480 0.09609 0.09854 0.11392 0.12218 0.12232 0.12281 0.12285 0.12310 0.13035 0.13458 0.13746 0.15781 0.15983 0.15999 0.16014 0.16017 0.16129 0.18870 0.20869 0.21627 0.21781 0.21899 0.21939 0.21984 0.22219 0.23019 0.23488 0.25332 0.26792 0.28074 0.29256 0.29370 0.29427 0.29520 0.29895 0.30059 0.30350 0.30950 0.31500 0.33506 0.33769 0.33983 0.34009 0.34018 0.34026 0.34048 0.34056 0.34062 0.34065 0.34074 0.34112 0.34170 0.34173 0.34232 0.34240 0.34258 0.34286 0.34303 0.34342 0.34394 0.34809 0.37262 0.41095 0.46879 0.88540 0.91422 RFO step: Lambda=-4.04744519D-09. 1 2 0.00095703 0.00000048 0.00000034 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.37421 2.62678 2.83557 2.37183 2.92035 2.91865 2.09796 2.09887 2.91988 2.09787 2.09790 2.90906 2.09166 2.09306 2.92138 2.09827 2.09837 2.87620 2.10286 2.09760 2.91774 2.09627 2.09624 2.93116 2.08941 2.09115 2.09104 2.88142 2.07788 2.09022 2.88057 2.08784 2.08788 2.08862 2.08468 2.08488 2.02621 1.96986 1.90589 1.90571 1.91176 1.91271 1.85432 1.97923 1.90730 1.90522 1.90780 1.90674 1.85333 1.96233 1.92068 1.91467 1.91041 1.90463 1.84754 1.97666 1.90831 1.90992 1.90552 1.90565 1.85374 1.99597 1.92643 1.95113 1.87136 1.88096 1.82872 1.97282 1.90491 1.90409 1.91226 1.91204 1.85391 2.15721 2.09455 2.03142 1.94680 1.93742 1.93673 1.88107 1.88137 1.87764 1.94308 1.90620 1.89861 1.91813 1.87502 1.92260 2.15540 1.93317 2.19453 1.86117 1.88831 1.88457 1.96993 1.96730 1.88920 1.91481 1.93618 1.93715 1.89106 1.89112 1.89230 -0.00826 3.12006 3.11503 0.99135 -1.04966 -3.13487 1.01527 -1.00471 -1.00414 -3.13719 1.12602 1.01651 -1.11654 -3.13651 3.12105 -1.02767 0.99828 0.99363 3.12808 -1.12915 -1.03426 1.10020 3.12615 3.13339 1.00429 -1.01936 -1.01704 3.13705 1.11340 1.00406 -1.12503 3.13450 3.11859 1.00695 -1.02115 0.97833 -1.13331 3.12178 -1.03610 3.13544 1.10734 -3.13759 1.01293 -1.00579 -1.00694 -3.13960 1.12486 1.01278 -1.11989 -3.13861 -0.14820 2.99697 1.99362 -1.14440 -2.32922 0.81594 3.13896 -1.04611 1.04095 -1.01568 1.08243 -3.11369 1.01163 3.10974 -1.08639 1.86216 -0.25912 -2.35813 -1.28286 2.87904 0.78003 -2.05524 1.07272 0.05908 -3.09615 2.15091 -1.00432 3.13429 1.04554 -1.05946 -1.07782 3.11662 1.01162 1.06928 -1.01947 -3.12448 -0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 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0.00006 0.00007 0.00002 0.00006 0.00008 0.00003 0.00006 0.00008 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00018 0.00009 0.00012 0.00017 0.00008 0.00010 0.00021 0.00012 0.00014 0.00007 0.00008 0.00008 0.00007 0.00008 0.00008 0.00008 0.00008 0.00009 0.00052 0.00064 0.00064 0.00076 0.00055 0.00067 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00012 0.00009 0.00018 0.00000 -0.00003 0.00006 -0.00018 -0.00020 -0.00014 -0.00016 -0.00021 -0.00023 -0.00003 -0.00002 -0.00005 -0.00005 -0.00003 -0.00007 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 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0.00008 0.00008 0.00007 0.00005 0.00007 0.00013 0.00011 0.00013 0.00005 0.00002 0.00003 0.00000 0.00005 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00007 -0.00007 -0.00005 -0.00001 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00005 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00008 -0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00010 0.00002 0.00008 -0.00007 -0.00011 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00002 0.00004 -0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00004 -0.00009 0.00050 0.00053 0.00055 0.00003 0.00003 0.00006 0.00004 0.00004 0.00007 0.00003 0.00003 0.00006 0.00024 0.00025 0.00019 0.00024 0.00025 0.00019 0.00022 0.00023 0.00017 0.00017 0.00017 0.00015 0.00016 0.00016 0.00015 0.00015 0.00015 0.00013 0.00040 0.00024 0.00030 0.00040 0.00025 0.00030 0.00046 0.00031 0.00036 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 0.00086 0.00092 0.00103 0.00109 0.00091 0.00097 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00019 0.00014 0.00025 0.00013 0.00009 0.00019 -0.00013 -0.00018 -0.00011 -0.00016 -0.00016 -0.00021 -0.00002 0.00000 -0.00002 -0.00007 -0.00005 -0.00007 -0.00008 -0.00005 -0.00008 2.37420 2.62677 2.83562 2.37183 2.92035 2.91865 2.09796 2.09886 2.91987 2.09788 2.09790 2.90901 2.09168 2.09305 2.92138 2.09827 2.09837 2.87622 2.10285 2.09762 2.91773 2.09627 2.09624 2.93118 2.08941 2.09114 2.09103 2.88136 2.07789 2.09022 2.88055 2.08783 2.08788 2.08863 2.08467 2.08488 2.02617 1.96981 1.90590 1.90571 1.91179 1.91273 1.85431 1.97927 1.90727 1.90522 1.90780 1.90674 1.85332 1.96241 1.92065 1.91469 1.91039 1.90462 1.84749 1.97664 1.90833 1.90993 1.90552 1.90565 1.85373 1.99593 1.92653 1.95115 1.87144 1.88090 1.82861 1.97283 1.90489 1.90409 1.91227 1.91204 1.85391 2.15718 2.09453 2.03147 1.94680 1.93741 1.93674 1.88108 1.88136 1.87764 1.94313 1.90618 1.89859 1.91815 1.87506 1.92253 2.15540 1.93318 2.19452 1.86117 1.88826 1.88461 1.96993 1.96732 1.88919 1.91480 1.93617 1.93716 1.89105 1.89111 1.89232 -0.00830 3.11998 3.11553 0.99188 -1.04911 -3.13485 1.01529 -1.00465 -1.00411 -3.13715 1.12609 1.01653 -1.11651 -3.13646 3.12129 -1.02743 0.99846 0.99386 3.12833 -1.12897 -1.03404 1.10043 3.12632 3.13355 1.00445 -1.01921 -1.01687 3.13721 1.11355 1.00421 -1.12489 3.13463 3.11899 1.00719 -1.02085 0.97873 -1.13306 3.12207 -1.03564 3.13575 1.10770 -3.13755 1.01296 -1.00575 -1.00688 -3.13955 1.12492 1.01283 -1.11984 -3.13855 -0.14733 2.99789 1.99465 -1.14331 -2.32831 0.81691 3.13902 -1.04605 1.04101 -1.01562 1.08248 -3.11364 1.01168 3.10979 -1.08634 1.86235 -0.25897 -2.35788 -1.28273 2.87913 0.78023 -2.05537 1.07253 0.05897 -3.09631 2.15075 -1.00453 3.13427 1.04554 -1.05948 -1.07789 3.11657 1.01154 1.06920 -1.01953 -3.12455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.003306 0.000957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.258918e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 14 14 14 15 15 15 10 13 14 13 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 13 31 32 15 33 34 35 36 37 1.2564 1.39 1.5005 1.2551 1.5454 1.5445 1.1102 1.1107 1.5451 1.1101 1.1102 1.5394 1.1069 1.1076 1.5459 1.1104 1.1104 1.522 1.1128 1.11 1.544 1.1093 1.1093 1.5511 1.1057 1.1066 1.1065 1.5248 1.0996 1.1061 1.5243 1.1048 1.1049 1.1053 1.1032 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 13 5 5 5 6 6 16 4 4 4 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 1 1 8 9 9 9 28 28 29 10 10 10 13 13 31 2 2 3 2 2 2 15 15 33 14 14 14 35 35 36 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 12 12 28 29 30 29 30 30 13 31 32 31 32 32 3 12 12 15 33 34 33 34 34 35 36 37 36 37 37 116.0932 112.8646 109.1995 109.189 109.5358 109.59 106.2447 113.4014 109.2801 109.1612 109.309 109.2481 106.1879 112.4332 110.047 109.7025 109.4582 109.1271 105.856 113.2544 109.338 109.4303 109.1785 109.1859 106.2112 114.3605 110.3762 111.7914 107.221 107.7713 104.7777 113.0342 109.1432 109.0964 109.5646 109.5519 106.2212 123.5991 120.0089 116.3917 111.5435 111.0057 110.9666 107.7777 107.7944 107.5809 111.3303 109.2171 108.7825 109.9006 107.4309 110.1566 123.4951 110.7626 125.7375 106.6372 108.1919 107.9782 112.8688 112.7178 108.2434 109.7104 110.9352 110.9904 108.3497 108.3532 108.421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 14 14 13 13 13 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 24 24 25 25 7 7 7 26 26 26 27 27 27 1 1 1 8 8 8 10 10 31 31 32 32 2 2 2 33 33 33 34 34 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 13 13 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 3 12 15 33 34 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 1 12 1 12 1 12 28 29 30 28 29 30 28 29 30 13 31 32 13 31 32 2 3 2 3 2 3 35 36 37 35 36 37 35 36 -0.4732 178.7663 178.478 56.8002 -60.1412 -179.615 58.1704 -57.5655 -57.5332 -179.7477 64.5163 58.2415 -63.9731 -179.7091 178.8232 -58.8814 57.1969 56.9307 179.226 -64.6956 -59.2588 63.0366 179.1149 179.5297 57.5414 -58.4053 -58.2718 179.7398 63.7931 57.5286 -64.4597 179.5936 178.6821 57.6939 -58.5077 56.0544 -64.9339 178.8646 -59.3644 179.6474 63.4458 -179.7706 58.0365 -57.6277 -57.6932 -179.8861 64.4497 58.0281 -64.1648 -179.829 -8.491 171.7136 114.2263 -65.5691 -133.4545 46.7501 179.8493 -59.9378 59.6419 -58.194 62.0189 -178.4014 57.9619 178.1747 -62.2455 106.6942 -14.8462 -135.1108 -73.5026 164.957 44.6924 -117.7565 61.4622 3.3852 -177.3961 123.2378 -57.5435 179.5816 59.9052 -60.7027 -61.7543 178.5693 57.9614 61.2651 -58.4114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:11,15,9,14,7,5,4,6,8,12,10,13,1,3,2/CRV:11.3,12.3,13.1,14.1/rA:37O1OO1CCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s3s12;s2;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.211384 0.000000 2.678985 2.304956 0.000000 4.336995 7.446976 6.803154 0.000000 5.211091 8.755353 7.837302 1.530875 0.000000 2.818071 6.248118 5.355817 1.531901 2.527709 0.000000 6.661917 9.970569 9.239053 2.525984 1.530391 3.887693 0.000000 2.412197 4.905685 4.436211 2.542863 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11.337022 11.334164 0.000000 3.213079 3.134313 2.775173 5.224882 6.670206 4.253437 7.777209 2.757079 9.183681 2.175819 10.339401 1.106098 2.135145 4.434861 5.499382 5.290514 5.163294 6.886884 6.978329 4.566962 4.734279 7.817429 7.744828 2.596793 2.857880 9.343557 9.401189 11.311257 10.359369 10.408713 1.808506 0.000000 5.911837 2.123058 2.675419 7.857233 9.146319 6.989785 10.162427 5.781816 11.478486 5.204300 12.565089 4.111910 2.694659 1.104835 2.203007 7.388408 8.254551 9.718885 8.990975 7.708464 6.801479 9.800580 10.480707 6.274083 5.101837 11.940352 11.346083 13.497102 12.866678 12.310656 4.371627 4.504179 0.000000 5.198222 2.120306 2.723498 7.241281 8.336066 6.277220 9.444816 5.367562 10.620829 4.745835 11.791436 4.108970 2.715389 1.104860 2.201168 6.813087 7.849028 8.897488 7.993850 6.992241 5.831570 9.117215 9.925989 6.133582 4.752636 11.067178 10.345744 12.640947 12.220517 11.564373 4.374766 4.844192 1.790435 0.000000 7.068176 3.399262 4.891313 9.712825 10.831625 8.654173 11.977945 7.640538 13.151815 6.760478 14.339103 5.799045 4.582437 2.163702 1.105252 9.327567 10.258825 11.328636 10.487731 9.253763 8.234625 11.664001 12.432657 8.293568 7.118143 13.564485 12.861286 15.182135 14.761527 14.111313 5.667590 6.457803 2.555151 2.549835 0.000000 5.765931 2.675201 4.679247 8.993554 10.044835 7.749592 11.332141 6.825640 12.448546 5.710172 13.747911 4.892213 4.000771 2.177674 1.103163 8.798314 9.556060 10.394745 9.696565 8.182783 7.306333 11.174141 11.791502 7.526809 6.538917 12.733018 12.160629 14.551222 14.168541 13.650765 4.543068 5.733813 3.115685 2.549532 1.790599 0.000000 6.423114 2.682757 4.655161 9.501482 10.731470 8.342605 11.941237 7.161739 13.192100 6.102936 14.420985 4.901601 3.992060 2.178450 1.103271 9.255250 9.897324 11.111169 10.537827 8.808601 8.106218 11.742200 12.266991 7.648029 6.801883 13.503562 13.026030 15.304798 14.733928 14.292024 4.547708 5.456664 2.549927 3.115076 1.790725 1.789796 0.000000 1.4031018 0.1348439 0.1293139 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= 180 180 180 180 180 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 7286 LenP2D= 22966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.73D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 182 182 182 182 182 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.752246444239 -694.902631507494 -0.150385063255 -695.010136607191 -0.107505099697 -694.304060815509 0.706075791683 -695.175866329387 -0.871805513878 -695.225045091941 -0.049178762554 -695.228594346065 -0.003549254124 -695.228740059784 -0.000145713719 -695.228752226277 -0.000012166493 -695.228916128134 -0.000163901857 -695.228916197916 -0.000000069782 -695.228916242136 -0.000000044220 -695.228916316807 -0.000000074671 -695.228916323781 -0.000000006974 -695.228916324497 -0.000000000716 -695.228916324598 -0.000000000101 -695.228916324586 0.000000000012 -695.228916325 17 6.926786647479e+02 -3.502892441255e+03 1.174595647323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06831566e-01 1.64486247e+00 -4.93841052e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007309485 -0.036716756 0.001246582 0.004782530 0.023913079 -0.001717687 -0.016906663 -0.034096376 0.001403234 -0.004374858 -0.008818697 -0.000489023 0.002201201 0.008879650 0.000661555 -0.001816493 0.001792271 0.000836529 0.003047348 -0.004641576 -0.000464297 -0.000354860 -0.006008712 -0.000242421 -0.002067819 -0.001039161 -0.000615052 0.002054852 0.016585458 -0.000819398 0.002844976 0.000600127 0.000611519 0.001810905 0.000622807 -0.000536583 0.028853437 0.012002708 0.000157114 -0.030292441 -0.007836611 0.001573856 0.003853560 0.008427287 -0.000518420 0.000636792 0.005616854 0.006135811 0.001119738 0.005769064 -0.006042368 -0.000054892 -0.005257594 -0.005747664 -0.000794590 -0.005478311 0.005735379 -0.000315484 -0.004573210 -0.004026218 -0.000737903 -0.004544581 0.003795283 -0.000656172 0.005647607 0.006059432 0.000395220 0.005620653 -0.006236591 -0.000474316 0.009111119 -0.004847121 0.000012420 0.009139610 0.004495533 -0.001138327 -0.006252135 -0.005499218 -0.001224692 -0.005654548 0.005857624 0.007324552 -0.002391734 0.000363915 0.001388994 0.004841142 -0.005774081 0.001250741 0.005474967 0.005252032 -0.000753540 0.010619382 -0.002061162 -0.001007982 0.010789406 0.000669729 0.000913378 -0.007265727 0.003506218 0.000539952 -0.007618429 -0.002891609 -0.005589657 -0.003182884 0.000412667 -0.001168446 0.002690605 -0.005976817 -0.000610948 0.003233244 0.005731715 0.036716756 0.008247816 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.250437972453 -695.250454843535 -0.000016871082 -695.250454831309 0.000000012227 -695.250454874640 -0.000000043331 -695.250454882937 -0.000000008298 -695.250454886088 -0.000000003150 -695.250454886255 -0.000000000167 -695.250454886258 -0.000000000004 -695.250454886268 -0.000000000009 -695.250454886 9 6.917334762441e+02 -3.511251249311e+03 1.179310937111e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13256 0.85913 0.98022 0.86360 1.33033 1.01379 1.01761 0.43802 0.28031 0.27474 1.13245 0.85922 0.95730 0.89028 1.06605 1.19125 1.14810 0.24374 0.40082 0.36281 1.13254 0.85916 0.97584 0.85553 1.19945 1.07551 1.10139 0.40186 0.39807 0.25023 1.17431 0.81422 0.72277 0.62227 0.86414 0.88879 0.89937 0.06025 0.15359 0.17007 1.17431 0.81422 0.72390 0.61859 0.86376 0.88844 0.89985 0.06003 0.15846 0.17066 1.17428 0.81424 0.72323 0.61954 0.85366 0.89349 0.91497 0.06155 0.14668 0.17419 1.17432 0.81424 0.72482 0.61202 0.86399 0.88760 0.89778 0.05542 0.15261 0.17014 1.17424 0.81414 0.72459 0.64513 0.86853 0.90026 0.91947 0.07496 0.17970 0.21179 1.17431 0.81428 0.72451 0.60701 0.85880 0.89037 0.89964 0.06166 0.16208 0.16350 1.17472 0.81382 0.79411 0.37633 0.90671 0.75079 0.76467 0.03855 0.08087 0.10154 1.17426 0.81436 0.72496 0.68419 0.88641 0.91091 0.90120 0.17404 0.22130 0.20492 1.17421 0.81408 0.72654 0.71502 0.90406 0.91623 0.88762 0.14553 0.18014 0.13797 1.17465 0.81398 0.80641 0.24577 0.78772 0.74302 0.89999 0.06865 0.14784 0.03916 1.17445 0.81422 0.75143 0.60337 0.87612 0.93398 0.76257 0.07120 0.16425 0.07935 1.17421 0.81437 0.72615 0.68330 0.87119 0.92683 0.92420 0.13287 0.21442 0.20338 0.51351 0.29263 0.51367 0.29984 0.51346 0.29500 0.51340 0.29513 0.51196 0.27022 0.51228 0.27625 0.51346 0.29876 0.51354 0.29937 0.50511 0.26555 0.50212 0.21337 0.51414 0.29050 0.51413 0.29049 0.51140 0.27326 0.51095 0.27963 0.51094 0.27932 0.50425 0.22286 0.50312 0.25721 0.51254 0.25694 0.51290 0.25487 0.50688 0.28026 0.50823 0.25647 0.50862 0.26071 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.190303 -0.252022 -0.249575 -0.369772 -0.372216 -0.375835 -0.352929 -0.512813 -0.356162 0.197886 -0.696540 -0.601397 0.272809 -0.230954 -0.670917 0.193864 0.186486 0.191537 0.191467 0.217823 0.211473 0.187771 0.187093 0.229344 0.284512 0.195367 0.195376 0.215342 0.209415 0.209732 0.272887 0.239679 0.230519 0.232228 0.212858 0.235298 0.230666 0.00000 -5.36653042e-01 4.75482560e-01 5.19652455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3640 1.2086 1.3208 2.2507 -77.4902 -89.3740 -101.0748 0.3037 -6.4347 -7.5420 11.8228 -0.0610 -11.7618 0.3037 -6.4347 -7.5420 -187.1980 -80.2218 55.5776 -31.6468 -37.5221 38.6004 -20.8741 -25.2485 4.0522 9.7325 -9626.4250 -461.2597 -807.7215 259.1122 -324.0332 217.8697 49.0047 -92.0184 43.3486 -1733.8153 -1780.5324 -205.5660 -16.3385 -11.7071 73.3955 0 -695.2504549 2.761E-9 6.041E-6 8.7899872,-0.0453575,-8.7446296,0.2257644,-4.784024,-5.6072799 C01 [X(C12H22O3)] -0.536653 0.4754826 0.5196525 @ 0.000002266 0.000003134 0.000007253 -0.000019103 0.000000980 -0.000000203 -0.000007973 0.000003588 -0.000015828 -0.000002439 -0.000002090 -0.000002125 0.000002529 -0.000001707 0.000003543 -0.000003969 0.000002957 0.000008843 -0.000003641 -0.000003055 -0.000000220 0.000015283 -0.000003121 -0.000016860 0.000001164 -0.000001428 0.000004325 -0.000002573 -0.000014248 -0.000004181 -0.000001001 -0.000001732 0.000003717 -0.000011226 -0.000002838 0.000021781 0.000026891 0.000011493 -0.000003561 0.000008499 0.000002233 -0.000011774 0.000001134 0.000006263 0.000002263 0.000001922 0.000001393 -0.000002531 0.000001149 -0.000003156 -0.000000010 -0.000000655 -0.000004281 0.000002238 -0.000001496 0.000000696 0.000002951 0.000002321 -0.000004174 -0.000000287 -0.000002354 0.000000104 -0.000001386 0.000002161 0.000000796 -0.000001007 0.000000570 -0.000002493 0.000000114 -0.000002557 -0.000004539 0.000002728 0.000000178 0.000002909 -0.000001216 -0.000001455 -0.000003577 0.000004115 -0.000001001 0.000000916 0.000004637 -0.000002286 -0.000000405 0.000004272 -0.000000884 -0.000002901 0.000001643 0.000000839 0.000001078 0.000000808 0.000002386 -0.000001605 -0.000007629 0.000002290 -0.000003876 -0.000008595 -0.000002257 0.000003550 -0.000003996 -0.000004184 0.000006509 0.000005762 -0.000000789 0.000006009 -0.000000980 0.000000340 0.000004174 0.000002451 -0.000000076 0.000002446 -0.000001059 192.12659999999994 AuxInfo=1/0/N:11,15,9,14,7,5,4,6,8,12,10,13,1,3,2/CRV:11.3,12.3,13.1,14.1/rA:37O1OO1CCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s3s12;s2;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000083224 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:11,15,9,14,7,5,4,6,8,12,10,13,1,3,2/CRV:11.3,12.3,13.1,14.1/rA:37O1OO1CCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s3s12;s2;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19975.inp" -scrdir="/scratch/" chk=000083224-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000083224 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000034 0.074048 0.028331 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.413887e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 944.9563581208 194 448 194 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:11,15,9,14,7,5,4,6,8,12,10,13,1,3,2/CRV:11.3,12.3,13.1,14.1/rA:37O1OO1CCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s3s12;s2;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.998754 0.000000 4.118728 2.330911 0.000000 4.408506 6.836507 5.226003 0.000000 5.330785 8.092495 6.584781 1.545385 0.000000 2.879953 5.678292 4.473388 1.544485 2.574582 0.000000 6.800728 9.312135 7.575529 2.583097 1.545132 3.960456 0.000000 2.451821 4.481668 3.238922 2.563166 3.945862 1.539410 5.146113 0.000000 7.865991 10.585631 8.946538 3.965652 2.581372 5.155888 1.545929 6.491406 0.000000 1.256380 3.491644 3.111771 3.939164 5.146984 2.572782 6.488885 1.522021 7.728270 0.000000 9.290347 11.824613 10.030569 5.160224 3.960633 6.500289 2.577156 7.723095 1.543999 9.051619 0.000000 2.435921 2.399968 2.477065 5.172275 6.516597 3.981934 7.753433 2.611754 9.081366 1.551104 10.329169 0.000000 3.400595 1.390033 1.255119 5.596480 6.937408 4.553268 8.090329 3.243062 9.427131 2.539971 10.618194 1.524780 0.000000 5.266391 1.500522 2.759142 7.656817 8.862262 6.633619 9.993895 5.531957 11.240439 4.757340 12.417854 3.794923 2.453270 0.000000 6.100413 2.425884 4.246236 8.998579 10.151419 7.861755 11.354885 6.801300 12.551834 5.815519 13.781829 4.809132 3.718973 1.524334 0.000000 4.874191 6.651104 4.785239 1.110195 2.179261 2.182827 2.808071 2.785783 4.248751 4.223067 5.271576 5.254336 5.388507 7.290531 8.704915 0.000000 4.801427 7.226329 5.582755 1.110672 2.179479 2.183881 2.813634 2.805191 4.257274 4.223354 5.283219 5.330921 5.919104 8.141230 9.499006 1.776513 0.000000 5.265950 8.464185 7.169716 2.180269 1.110145 2.803712 2.180423 4.242075 2.813051 5.272919 4.252835 6.726498 7.352018 9.363430 10.579404 3.095071 2.533472 0.000000 5.324774 7.973296 6.564349 2.178738 1.110159 2.797085 2.179643 4.224674 2.806276 5.266500 4.245591 6.660547 6.927221 8.629215 9.867174 2.535319 3.094322 1.775402 0.000000 2.741208 6.179499 5.282397 2.186915 2.819732 1.106860 4.263973 2.174887 5.293444 2.797581 6.699297 4.297920 5.146127 7.274274 8.391318 3.101494 2.542129 2.593462 3.136923 0.000000 2.878630 5.522376 4.460743 2.183040 2.801485 1.107597 4.245687 2.171156 5.266702 2.817857 6.672744 4.226920 4.553979 6.334880 7.505867 2.547461 3.099945 3.121403 2.566029 1.766868 0.000000 7.108357 9.172975 7.274739 2.810321 2.180956 4.248031 1.110359 5.257323 2.179587 6.661617 2.801848 7.804520 7.944005 9.712341 11.119774 2.577863 3.135226 3.096559 2.538152 4.795784 4.442224 0.000000 7.069590 9.610370 7.833957 2.818541 2.182189 4.258037 1.110410 5.279100 2.179720 6.673551 2.804616 7.868856 8.325199 10.377729 11.763534 3.138099 2.592646 2.535932 3.096894 4.463475 4.788613 1.776045 0.000000 3.102182 5.024750 3.747666 2.804627 4.254608 2.191114 5.283227 1.112788 6.695469 2.134878 7.825530 2.880118 3.735911 6.152604 7.421282 3.110969 2.587461 4.460784 4.780059 2.554326 3.099925 5.448699 5.179750 0.000000 3.204296 4.165077 2.446089 2.831791 4.269464 2.206934 5.299862 1.110002 6.703555 2.140083 7.834346 2.745761 2.842753 4.986904 6.379944 2.597377 3.165182 4.808043 4.451511 3.112183 2.559192 5.175073 5.493305 1.760830 0.000000 7.822885 10.873168 9.386029 4.253350 2.808467 5.274254 2.178341 6.676336 1.109298 7.813543 2.182103 9.234211 9.737081 11.640176 12.900972 4.783253 4.449430 2.583468 3.127446 5.176865 5.443322 3.093430 2.532601 6.829458 7.059360 0.000000 7.854120 10.485859 8.922633 4.245563 2.804521 5.262943 2.177721 6.656352 1.109283 7.800088 2.181927 9.176518 9.410722 11.048725 12.314220 4.434481 4.784008 3.131773 2.571805 5.462183 5.137780 2.533703 3.093098 7.033099 6.812460 1.774411 0.000000 10.067917 12.720711 10.991346 6.099525 4.779866 7.352986 3.540535 8.652214 2.204584 9.923287 1.105667 11.252211 11.551332 13.304329 14.635504 6.260100 6.272969 4.941776 4.932078 7.477199 7.446724 3.818089 3.821382 8.797272 8.801760 2.531080 2.529414 0.000000 9.527185 12.103142 10.270694 5.324258 4.286410 6.725679 2.845807 7.855139 2.198496 9.226186 1.106588 10.459107 10.841409 12.770496 14.161405 5.497786 5.213168 4.477671 4.813092 6.865342 7.067781 3.165730 2.620554 7.800079 8.010244 2.548036 3.108602 1.787225 0.000000 9.550898 11.751460 9.843227 5.315309 4.281824 6.714408 2.842873 7.835301 2.197955 9.212203 1.106528 10.405101 10.544511 12.227589 13.622979 5.192148 5.500363 4.815542 4.468269 7.082325 6.831690 2.614358 3.165939 7.977174 7.789138 3.108378 2.548704 1.787368 1.785678 0.000000 2.556661 2.407525 3.337592 6.056687 7.318408 4.746384 8.629798 3.518090 9.899016 2.176632 11.201660 1.099566 2.162265 3.907875 4.597067 6.237795 6.215245 7.414580 7.427343 4.874034 4.924374 8.753922 8.750530 3.759504 3.795194 9.971474 9.971214 12.090199 11.337023 11.334164 0.000000 3.213079 3.134312 2.775172 5.224881 6.670206 4.253437 7.777208 2.757078 9.183680 2.175819 10.339401 1.106097 2.135144 4.434861 5.499382 5.290514 5.163294 6.886884 6.978329 4.566962 4.734279 7.817428 7.744827 2.596792 2.857879 9.343556 9.401188 11.311257 10.359369 10.408712 1.808505 0.000000 5.911837 2.123058 2.675419 7.857233 9.146320 6.989785 10.162426 5.781816 11.478486 5.204301 12.565089 4.111910 2.694659 1.104835 2.203006 7.388408 8.254552 9.718885 8.990975 7.708464 6.801480 9.800581 10.480707 6.274083 5.101837 11.940352 11.346084 13.497102 12.866679 12.310656 4.371627 4.504179 0.000000 5.198222 2.120307 2.723499 7.241281 8.336066 6.277220 9.444816 5.367562 10.620829 4.745836 11.791435 4.108970 2.715389 1.104861 2.201169 6.813087 7.849029 8.897488 7.993851 6.992241 5.831570 9.117215 9.925989 6.133582 4.752636 11.067178 10.345744 12.640947 12.220518 11.564373 4.374766 4.844192 1.790436 0.000000 7.068175 3.399262 4.891313 9.712824 10.831624 8.654173 11.977944 7.640537 13.151814 6.760478 14.339103 5.799044 4.582437 2.163702 1.105252 9.327567 10.258825 11.328635 10.487731 9.253762 8.234624 11.664001 12.432656 8.293567 7.118143 13.564484 12.861286 15.182135 14.761527 14.111313 5.667589 6.457802 2.555151 2.549835 0.000000 5.765930 2.675201 4.679247 8.993554 10.044835 7.749591 11.332140 6.825639 12.448545 5.710172 13.747910 4.892213 4.000771 2.177674 1.103164 8.798315 9.556061 10.394744 9.696565 8.182783 7.306333 11.174140 11.791502 7.526809 6.538917 12.733017 12.160628 14.551221 14.168541 13.650764 4.543068 5.733813 3.115685 2.549532 1.790599 0.000000 6.423114 2.682757 4.655160 9.501482 10.731471 8.342605 11.941237 7.161738 13.192100 6.102936 14.420985 4.901600 3.992061 2.178450 1.103270 9.255251 9.897324 11.111168 10.537828 8.808601 8.106217 11.742200 12.266991 7.648029 6.801883 13.503562 13.026030 15.304798 14.733928 14.292023 4.547708 5.456663 2.549926 3.115076 1.790725 1.789796 0.000000 C12H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:11,15,9,14,7,5,4,6,8,12,10,13,1,3,2/CRV:11.3,12.3,13.1,14.1/rA:37O1OO1CCCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s1s8;s9;s10;s2s3s12;s2;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4031017 0.1348439 0.1293139 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= 9045 NPrTT= 44932 LenC2= 7286 LenP2D= 22966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.73D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 182 182 182 182 182 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -694.803839093894 -694.946563601903 -0.142724508009 -695.058193974998 -0.111630373095 -694.304545400130 0.753648574869 -695.189372590983 -0.884827190854 -695.235381516829 -0.046008925846 -695.250022772896 -0.014641256067 -695.250444965268 -0.000422192371 -695.250471478354 -0.000026513086 -695.250529478710 -0.000058000356 -695.250529401853 0.000000076856 -695.250529583175 -0.000000181321 -695.250529623545 -0.000000040370 -695.250529629988 -0.000000006442 -695.250529630128 -0.000000000141 -695.250529630168 -0.000000000040 -695.250529630189 -0.000000000021 -695.250529630 17 6.917331953918e+02 -3.511250713886e+03 1.179310630743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 402653184 MDV= 223620927 LenX= 223620927 LenY= 223582850 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616294. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.97D-15 1.00D-09 XBig12= 1.46D+02 3.71D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.97D-15 1.00D-09 XBig12= 4.78D+01 2.60D+00. 111 vectors produced by pass 2 Test12= 7.97D-15 1.00D-09 XBig12= 7.31D-02 3.39D-02. 111 vectors produced by pass 3 Test12= 7.97D-15 1.00D-09 XBig12= 2.85D-05 4.70D-04. 48 vectors produced by pass 4 Test12= 7.97D-15 1.00D-09 XBig12= 1.79D-09 3.18D-06. 3 vectors produced by pass 5 Test12= 7.97D-15 1.00D-09 XBig12= 9.20D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 495 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.034 -3.905 125.628 4.549 4.752 118.345 225.868 -0.632 224.513 11.054 26.183 214.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1531.400S 2017-06-15T09:46:50.000+02:00 -18.81477 -18.76956 -18.76477 -10.04100 -10.00030 -9.96308 -9.92577 -9.90432 -9.90050 -9.88882 -9.88672 -9.88457 -9.88329 -9.88253 -9.87637 -1.01626 -0.96091 -0.93839 -0.73585 -0.72540 -0.70862 -0.69276 -0.66375 -0.61635 -0.58673 -0.55686 -0.52186 -0.51233 -0.50826 -0.47986 -0.45897 -0.44505 -0.43052 -0.42130 -0.41495 -0.40449 -0.39155 -0.37881 -0.37396 -0.36834 -0.36157 -0.35906 -0.35249 -0.34771 -0.33597 -0.32279 -0.32211 -0.31858 -0.31610 -0.30667 -0.29385 -0.29124 -0.27638 -0.27590 -0.26933 -0.26542 -0.26359 -0.23659 -0.20782 -0.07685 -0.04885 0.04445 0.07822 0.08357 0.09007 0.09356 0.10017 0.10594 0.11578 0.12608 0.13035 0.13937 0.14408 0.14873 0.15210 0.15521 0.15721 0.16173 0.16241 0.16708 0.17051 0.18057 0.18198 0.18348 0.18621 0.19288 0.19952 0.20414 0.20530 0.21412 0.22020 0.23240 0.23413 0.24585 0.24932 0.25316 0.25910 0.26488 0.26894 0.27261 0.28002 0.28227 0.29256 0.29829 0.31015 0.31302 0.31581 0.32531 0.33739 0.35344 0.35571 0.36265 0.37495 0.38131 0.38989 0.40112 0.41758 0.42400 0.44048 0.44676 0.46244 0.46381 0.47440 0.48402 0.49646 0.50105 0.50896 0.51980 0.52954 0.54679 0.55215 0.57923 0.64756 0.68507 0.70011 0.71206 0.76551 0.77959 0.79407 0.83536 0.84136 0.84736 0.86047 0.86708 0.88410 0.90563 0.90937 0.94009 0.95344 0.97097 0.98427 0.99523 0.99957 1.01101 1.02312 1.04324 1.05794 1.07191 1.07441 1.07919 1.08749 1.09458 1.11353 1.12944 1.13981 1.16200 1.16646 1.18852 1.21516 1.21896 1.24154 1.25427 1.30712 1.34678 1.41617 1.52951 1.61726 1.67847 1.71512 22.36360 22.48130 22.48371 22.51865 22.57040 22.60696 22.61042 22.62483 22.64558 22.67187 22.68739 22.69226 41.48932 41.52002 41.53508 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.190268 -0.251976 -0.249521 -0.369851 -0.372272 -0.375876 -0.353012 -0.512803 -0.356166 0.197744 -0.696564 -0.601247 0.272650 -0.231025 -0.670897 0.193898 0.186517 0.191570 0.191493 0.217848 0.211490 0.187806 0.187124 0.229355 0.284523 0.195377 0.195381 0.215348 0.209428 0.209747 0.272900 0.239686 0.230535 0.232251 0.212852 0.235295 0.230661 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 O O O C C C C C C C C C C C C -0.190268 -0.251976 -0.249521 0.010564 0.010792 0.053462 0.021917 0.001075 0.034592 0.197744 -0.062042 -0.088662 0.272650 0.231761 0.007912 0.00000 5.53085226e-01 -4.12337747e-01 -5.54997587e-01 1.83033771e+02 -3.90500814e+00 1.25628032e+02 4.54866944e+00 4.75232712e+00 1.18344864e+02 -0.0007 -0.0003 0.0009 4.7473 8.2401 11.5256 17.3442 27.2619 49.5000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8714 26.5864 48.7637 49.5871 54.8450 59.4404 77.3015 94.6048 117.1291 138.5546 143.9326 145.5590 163.9973 174.9383 235.8398 238.5549 256.2367 266.1720 332.2369 373.8566 408.1229 413.8552 469.2582 486.8940 542.7533 624.5044 696.4851 723.5395 733.0116 766.1591 792.8215 798.9449 820.2700 843.3058 889.0694 896.2394 921.8409 933.5400 998.3160 1000.2141 1020.2396 1031.9679 1051.4744 1069.2356 1082.2403 1085.5223 1102.4388 1114.3299 1120.9933 1133.2648 1135.0239 1186.7938 1209.5268 1225.7908 1235.3309 1249.5505 1264.6988 1277.3655 1279.8186 1285.0279 1297.1674 1298.4332 1321.5006 1351.4544 1356.5254 1360.1966 1366.6726 1391.9470 1401.9503 1430.1833 1438.3233 1462.3006 1463.3621 1463.4832 1468.3374 1473.3831 1475.6203 1479.1890 1483.2544 1486.2932 1488.8347 1617.2276 1641.1003 2949.8118 2952.0362 2952.7758 2960.3020 2969.0960 2971.9249 2986.6013 2990.2350 2996.1975 2997.6508 3000.3281 3013.0976 3016.0462 3018.6885 3035.1432 3054.9107 3068.4513 3070.6348 3072.4532 3094.1217 3110.2919 3125.0275 4.1301 4.3169 1.8005 4.0085 3.6165 2.8861 3.5005 1.7802 2.6973 3.5987 2.4441 1.8952 3.6005 2.3517 3.0626 1.1221 1.6317 3.3384 4.3436 3.3790 2.3104 3.5096 3.3022 2.7527 4.6122 3.9085 2.3270 1.0935 1.2438 1.4060 3.0563 1.1059 1.9895 2.1696 1.9171 1.8942 1.7336 3.0462 1.2166 4.1687 2.2465 3.0465 3.2269 2.0692 2.1513 2.2133 1.4817 2.2608 2.5835 2.8950 1.5270 1.7257 1.4949 1.3517 1.3732 1.1400 1.3248 1.2942 1.4283 1.0561 1.1023 1.1084 1.4243 1.5476 1.4043 1.6451 1.7079 1.2185 1.2619 1.0912 1.0953 1.0741 1.0398 1.0692 1.0750 1.0636 1.0758 1.0419 1.0825 1.0665 1.0911 9.5295 8.4485 1.0629 1.0593 1.0589 1.0592 1.0581 1.0372 1.0968 1.0603 1.0980 1.0359 1.0956 1.0581 1.1028 1.0628 1.1043 1.1033 1.1007 1.0992 1.1067 1.0985 1.1027 1.0997 0.0007 0.0018 0.0025 0.0058 0.0064 0.0060 0.0123 0.0094 0.0218 0.0407 0.0298 0.0237 0.0571 0.0424 0.1004 0.0376 0.0631 0.1394 0.2825 0.2783 0.2267 0.3542 0.4284 0.3845 0.8005 0.8981 0.6651 0.3373 0.3938 0.4863 1.1319 0.4159 0.7887 0.9091 0.8928 0.8964 0.8680 1.5641 0.7144 2.4572 1.3777 1.9116 2.1020 1.3938 1.4845 1.5366 1.0610 1.6541 1.9128 2.1906 1.1590 1.4321 1.2885 1.1966 1.2347 1.0487 1.2485 1.2442 1.3784 1.0275 1.0928 1.1010 1.4655 1.6653 1.5225 1.7932 1.8794 1.3909 1.4613 1.3150 1.3350 1.3532 1.3119 1.3492 1.3656 1.3604 1.3802 1.3432 1.4031 1.3882 1.4250 14.6846 13.4060 5.4489 5.4391 5.4395 5.4689 5.4958 5.3976 5.7640 5.5861 5.8074 5.4847 5.8108 5.6600 5.9103 5.7059 5.9938 6.0664 6.1060 6.1066 6.1554 6.1960 6.2853 6.3275 0.8556 0.9721 0.1333 2.7927 0.3471 2.2355 1.5432 0.0599 0.5562 0.1853 2.6123 0.0175 6.8586 3.9293 2.7401 0.0206 1.9092 5.9676 5.9056 10.1507 0.2895 3.5503 3.5414 0.3398 7.2213 8.6022 3.5808 13.8955 1.0747 4.1769 7.8286 4.4441 2.3925 0.7086 2.8363 21.4892 10.1959 2.5787 1.2737 1.8788 56.8102 16.1151 10.8595 70.1420 1.6940 27.6371 2.8536 8.0907 61.2886 349.0507 27.8525 2.4808 48.6242 41.5462 5.7576 1.2688 64.6520 65.8786 37.9478 4.8534 2.8905 0.1104 12.8410 17.5096 3.0755 0.5768 17.4878 11.8941 22.3580 24.6502 31.1140 0.1258 12.1170 0.6481 1.8734 4.5630 1.6277 12.3057 4.3937 14.8573 25.4369 247.9922 64.4837 8.4191 5.9695 0.4924 25.5947 114.5742 32.6813 0.9602 34.4647 1.1649 20.4708 1.3177 16.0887 0.8494 3.9734 58.0041 76.5955 100.3551 55.0286 7.4320 27.1699 41.5621 3.0540 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.04 0.03 0.07 0.02 -0.03 -0.01 -0.07 0.21 -0.03 -0.03 0.01 -0.05 0.02 -0.02 -0.04 -0.03 0.01 -0.05 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