Gaussian 09 GINC-KIMIK2074 CBGUSER 000267689 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:12,9,8,6,11,7,4,3,10,5,2,1/CRV:9.3,12.1/rA:28O1CCCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s3;s2;s4;s6s8;s1s5;s7s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29310.inp" -scrdir="/scratch/" chk=000267689.chk nprocshared=4 mem=3GB #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 000267689 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 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 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 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 10 3 5 7 12 4 6 13 5 8 14 10 15 9 16 17 11 18 19 9 20 21 22 23 11 24 25 26 27 28 1.2061 1.5673 1.5686 1.5489 1.5145 1.5657 1.5296 1.1 1.5521 1.5312 1.1002 1.5108 1.0993 1.5432 1.1014 1.1051 1.535 1.1032 1.1043 1.5425 1.1045 1.1025 1.1038 1.1016 1.5205 1.1059 1.1055 1.0961 1.0969 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 7 2 2 2 4 4 6 3 3 3 5 5 8 2 2 2 4 4 10 3 3 3 9 9 16 2 2 2 11 11 18 4 4 4 9 9 20 6 6 6 8 8 22 1 1 5 7 7 7 10 10 24 2 2 2 26 26 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 7 12 7 12 12 4 6 13 6 13 13 5 8 14 8 14 14 4 10 15 10 15 15 9 16 17 16 17 17 11 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 5 11 11 10 24 25 24 25 25 26 27 28 27 28 28 89.5564 113.3998 117.247 107.0084 115.4343 111.9946 89.8867 118.8104 112.9047 107.1317 114.9667 111.4071 90.218 107.7196 115.5454 115.9395 113.678 111.9863 90.3388 107.2197 116.3971 114.1218 114.9065 112.03 106.7851 112.3613 109.7893 111.6866 110.2003 106.0487 107.9287 110.974 110.9215 111.1983 110.335 105.5098 106.7401 110.1413 111.8469 110.527 111.5649 106.073 107.1786 110.3959 111.2914 110.2661 111.3064 106.442 125.8151 124.3351 109.8497 107.8332 111.9986 111.9717 109.6742 110.1103 105.2479 111.5163 111.4208 111.6122 107.7146 107.4516 106.8852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 5 5 5 7 7 7 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 7 7 7 2 2 2 6 6 6 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 8 8 8 14 14 14 3 3 3 5 5 5 14 14 14 2 2 4 4 15 15 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 5 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 4 6 13 4 6 13 4 6 13 4 10 15 4 10 15 4 10 15 11 18 19 11 18 19 11 18 19 26 27 28 26 27 28 26 27 28 5 8 14 5 8 14 5 8 14 9 16 17 9 16 17 9 16 17 2 10 15 2 10 15 2 10 15 9 20 21 9 20 21 9 20 21 1 11 1 11 1 11 8 22 23 8 22 23 8 22 23 10 24 25 10 24 25 10 24 25 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 0.0629 -109.5155 117.2815 -108.3212 142.1005 8.8974 118.6899 9.1115 -124.0915 -0.0634 -115.5117 118.1725 114.3271 -1.1212 -127.437 -120.2817 124.27 -2.0458 95.6798 -26.3966 -143.3419 -1.4172 -123.4935 119.5611 -128.857 109.0666 -7.8787 69.2765 -170.3255 -50.9175 172.8834 -66.7186 52.6894 -64.3361 56.0619 175.4698 -0.0635 -117.4782 116.4834 120.1801 2.7655 -123.273 -115.4295 127.1559 1.1174 84.7898 -37.9923 -155.7488 -14.8336 -137.6157 104.6278 -141.3651 95.8529 -21.9036 0.0635 109.1511 -119.47 109.9592 -140.9532 -9.5743 -118.1356 -9.048 122.3309 10.3917 -109.6304 132.6751 -88.8073 151.1706 33.4762 138.5046 18.4825 -99.212 -176.5481 3.2986 85.0821 -95.0712 -47.6805 132.1662 21.4502 -98.6656 143.3651 144.6526 24.5368 -93.4324 -97.7451 142.1391 24.1699 3.4197 -117.3375 124.7025 125.3577 4.6005 -113.3595 -117.9237 121.3191 3.3591 -19.6571 100.5415 -141.5627 100.1163 -139.6851 -21.7892 -142.1176 -21.919 95.9768 175.6344 -62.1635 53.1994 -4.2151 117.987 -126.6501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5299 LenP2D= 18880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 7.32D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00336 0.00441 0.00567 0.01023 0.01416 0.02101 0.02409 0.02638 0.02874 0.03335 0.03530 0.03810 0.04075 0.04456 0.04711 0.04821 0.04897 0.04984 0.05168 0.05281 0.05462 0.05514 0.05657 0.05741 0.05836 0.05958 0.06351 0.06868 0.07033 0.07184 0.07278 0.07482 0.08168 0.08334 0.08485 0.09193 0.09845 0.10100 0.10862 0.11022 0.15364 0.15779 0.15923 0.16020 0.16042 0.16343 0.19561 0.21793 0.22922 0.24505 0.25552 0.26454 0.26851 0.27228 0.27455 0.28254 0.28915 0.29651 0.30758 0.32321 0.33071 0.33107 0.33146 0.33210 0.33232 0.33351 0.33382 0.33430 0.33521 0.33660 0.33672 0.33743 0.33815 0.33985 0.34111 0.34388 0.87286 RFO step: Lambda=-1.59248170D-08. 1 2 0.00084193 0.00000077 0.00000462 0.00000458 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.37347 2.99820 2.98784 2.96685 2.89860 2.99078 2.92935 2.08878 3.00320 2.91858 2.08660 2.87398 2.08355 2.93943 2.08881 2.09313 2.92907 2.08875 2.09153 2.93409 2.09356 2.08859 2.09204 2.08726 2.91069 2.09680 2.08324 2.09256 2.09133 2.08638 1.56860 1.97303 2.05366 1.83574 2.06092 1.93713 1.57246 2.06019 1.97570 1.83950 2.03495 1.95051 1.56596 1.86730 2.03595 2.01894 1.97997 1.96261 1.57177 1.87184 2.06867 1.95141 1.99381 1.97005 1.84267 1.97135 1.90178 1.96931 1.90807 1.86976 1.87293 1.94344 1.90071 1.97016 1.90336 1.87226 1.82552 1.90709 1.96409 1.91439 1.97552 1.87655 1.81154 1.92845 1.96627 1.92034 1.96609 1.87174 2.20685 2.19326 1.88303 1.82557 1.94751 2.00053 1.88078 1.93799 1.86908 1.93532 1.92782 1.96401 1.87709 1.87895 1.87731 0.06647 -1.81077 2.14679 -1.79191 2.61403 0.28841 2.19628 0.31904 -2.00658 -0.06620 -2.03685 1.99136 1.92161 -0.04904 -2.30402 -2.18983 2.12271 -0.13227 1.43140 -0.73274 -2.79377 -0.25259 -2.41673 1.80542 -2.50046 1.61859 -0.44244 1.26747 -2.93650 -0.83820 3.11884 -1.08514 1.01316 -1.04367 1.03554 3.13384 -0.06613 -2.10548 1.96330 2.01451 -0.02484 -2.23924 -2.09405 2.14978 -0.06462 1.35504 -0.80474 -2.88043 -0.36492 -2.52471 1.68279 -2.59157 1.53183 -0.54385 0.06636 1.96264 -2.05617 1.96487 -2.42204 -0.15766 -2.01289 -0.11661 2.14777 0.40419 -1.64436 2.55563 -1.30836 2.92628 0.84308 2.66132 0.61277 -1.47042 -2.81472 0.33641 1.77202 -1.36004 -0.50467 2.64645 0.61825 -1.43981 2.75021 2.77932 0.72126 -1.37190 -1.42523 2.79990 0.70674 0.45422 -1.57442 2.58059 2.60197 0.57333 -1.55484 -1.60208 2.65247 0.52429 -0.62804 1.43564 -2.76012 1.41549 -2.80402 -0.71659 -2.77207 -0.70839 1.37903 2.66092 -1.54787 0.49398 -0.49012 1.58428 -2.65705 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 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0.00119 0.00125 0.00104 0.00109 -0.00010 -0.00008 -0.00007 -0.00010 -0.00008 -0.00007 -0.00016 -0.00014 -0.00013 0.00204 0.00235 0.00228 0.00223 0.00254 0.00247 0.00220 0.00251 0.00244 0.00006 0.00003 0.00005 0.00006 0.00004 0.00006 0.00010 0.00007 0.00009 -0.00191 -0.00226 -0.00200 -0.00197 -0.00232 -0.00206 2.37346 2.99833 2.98792 2.96669 2.89856 2.99080 2.92930 2.08876 3.00309 2.91862 2.08661 2.87408 2.08355 2.93946 2.08882 2.09313 2.92904 2.08876 2.09156 2.93410 2.09356 2.08859 2.09204 2.08725 2.91064 2.09683 2.08321 2.09256 2.09133 2.08636 1.56855 1.97304 2.05365 1.83570 2.06096 1.93715 1.57243 2.06021 1.97559 1.83956 2.03493 1.95058 1.56601 1.86726 2.03590 2.01899 1.98006 1.96253 1.57180 1.87160 2.06880 1.95126 1.99401 1.97006 1.84267 1.97137 1.90185 1.96927 1.90804 1.86974 1.87268 1.94366 1.90077 1.97031 1.90319 1.87225 1.82554 1.90707 1.96405 1.91442 1.97551 1.87656 1.81156 1.92843 1.96626 1.92032 1.96612 1.87175 2.20690 2.19345 1.88279 1.82519 1.94738 2.00064 1.88076 1.93834 1.86915 1.93533 1.92780 1.96401 1.87708 1.87895 1.87732 0.06648 -1.81082 2.14674 -1.79183 2.61405 0.28843 2.19631 0.31900 -2.00662 -0.06621 -2.03668 1.99163 1.92159 -0.04888 -2.30375 -2.18981 2.12291 -0.13196 1.42996 -0.73433 -2.79551 -0.25396 -2.41825 1.80375 -2.50187 1.61703 -0.44416 1.26785 -2.93615 -0.83784 3.11917 -1.08483 1.01348 -1.04334 1.03585 3.13416 -0.06614 -2.10555 1.96341 2.01452 -0.02489 -2.23911 -2.09392 2.14985 -0.06437 1.35515 -0.80461 -2.88033 -0.36483 -2.52458 1.68289 -2.59154 1.53189 -0.54382 0.06638 1.96238 -2.05636 1.96486 -2.42232 -0.15788 -2.01287 -0.11686 2.14758 0.40418 -1.64441 2.55560 -1.30841 2.92619 0.84301 2.66117 0.61258 -1.47060 -2.81365 0.33753 1.77321 -1.35880 -0.50364 2.64755 0.61815 -1.43989 2.75014 2.77922 0.72118 -1.37197 -1.42539 2.79976 0.70661 0.45626 -1.57207 2.58287 2.60420 0.57587 -1.55237 -1.59987 2.65498 0.52674 -0.62798 1.43567 -2.76007 1.41555 -2.80398 -0.71654 -2.77197 -0.70832 1.37912 2.65901 -1.55014 0.49198 -0.49208 1.58196 -2.65911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.006258 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.853761e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 10 3 5 7 12 4 6 13 5 8 14 10 15 9 16 17 11 18 19 9 20 21 22 23 11 24 25 26 27 28 1.256 1.5866 1.5811 1.57 1.5339 1.5827 1.5501 1.1053 1.5892 1.5444 1.1042 1.5208 1.1026 1.5555 1.1054 1.1076 1.55 1.1053 1.1068 1.5527 1.1079 1.1052 1.1071 1.1045 1.5403 1.1096 1.1024 1.1073 1.1067 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 7 2 2 2 4 4 6 3 3 3 5 5 8 2 2 2 4 4 10 3 3 3 9 9 16 2 2 2 11 11 18 4 4 4 9 9 20 6 6 6 8 8 22 1 1 5 7 7 7 10 10 24 2 2 2 26 26 27 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 7 12 7 12 12 4 6 13 6 13 13 5 8 14 8 14 14 4 10 15 10 15 15 9 16 17 16 17 17 11 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 5 11 11 10 24 25 24 25 25 26 27 28 27 28 28 89.8742 113.0461 117.6659 105.1804 118.0819 110.9891 90.0953 118.04 113.1991 105.3956 116.5941 111.7561 89.7229 106.9887 116.6512 115.6769 113.4442 112.4491 90.0557 107.2488 118.5263 111.8073 114.2371 112.8754 105.5774 112.95 108.9642 112.833 109.3241 107.1293 107.311 111.3512 108.9028 112.882 109.0543 107.2726 104.5944 109.2682 112.5338 109.6867 113.1892 107.5184 103.7935 110.4922 112.6592 110.0272 112.6489 107.2426 126.4434 125.6647 107.8895 104.5977 111.5842 114.6219 107.7605 111.0385 107.0906 110.8859 110.4561 112.5295 107.5496 107.6556 107.5617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 5 5 5 7 7 7 12 12 12 3 3 3 7 7 7 12 12 12 3 3 3 5 5 5 12 12 12 3 3 3 5 5 5 7 7 7 2 2 2 6 6 6 13 13 13 2 2 2 4 4 4 13 13 13 3 3 3 8 8 8 14 14 14 3 3 3 5 5 5 14 14 14 2 2 4 4 15 15 3 3 3 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 1 1 1 5 5 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 4 6 13 4 6 13 4 6 13 4 10 15 4 10 15 4 10 15 11 18 19 11 18 19 11 18 19 26 27 28 26 27 28 26 27 28 5 8 14 5 8 14 5 8 14 9 16 17 9 16 17 9 16 17 2 10 15 2 10 15 2 10 15 9 20 21 9 20 21 9 20 21 1 11 1 11 1 11 8 22 23 8 22 23 8 22 23 10 24 25 10 24 25 10 24 25 6 22 23 6 22 23 6 22 23 7 24 25 7 24 3.8086 -103.7497 123.0023 -102.6688 149.7729 16.5248 125.8377 18.2794 -114.9687 -3.7928 -116.7026 114.0965 110.1002 -2.8096 -132.0104 -125.4678 121.6224 -7.5784 82.0132 -41.9826 -160.071 -14.4726 -138.4685 103.4432 -143.2656 92.7385 -25.3498 72.6207 -168.2493 -48.0254 178.6961 -62.1739 58.05 -59.7981 59.3319 179.5557 -3.7891 -120.6352 112.489 115.4229 -1.4232 -128.299 -119.9804 123.1736 -3.7023 77.6382 -46.1083 -165.0364 -20.9085 -144.655 96.417 -148.486 87.7675 -31.1605 3.8023 112.451 -117.8096 112.5787 -138.7727 -9.0333 -115.3299 -6.6812 123.0582 23.1581 -94.2151 146.4266 -74.9633 167.6634 48.3052 152.4826 35.1094 -84.2489 -161.2714 19.2748 101.529 -77.9248 -28.9156 151.6306 35.423 -82.4952 157.5754 159.2433 41.3252 -78.6042 -81.6594 160.4224 40.493 26.025 -90.2076 147.8571 149.0819 32.8493 -89.086 -91.7922 151.9752 30.0399 -35.984 82.2559 -158.1433 81.1016 -160.6585 -41.0577 -158.8278 -40.588 79.0128 152.4592 -88.6866 28.3032 -28.0816 90.7726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 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4.168692 3.424686 2.230627 5.181978 5.250253 2.741711 2.779337 4.329447 4.140447 0.000000 6.414284 3.598131 2.178482 3.035287 4.142859 1.107636 4.710744 2.857119 2.187839 5.355959 5.419621 4.093641 2.385840 3.635427 4.617703 1.780409 0.000000 4.564536 2.224905 2.771848 3.713643 3.381597 4.067972 1.105318 5.097067 5.135333 3.386806 2.226331 3.100196 2.414254 3.932749 4.339614 4.170107 4.587081 0.000000 3.953746 2.194475 3.550066 4.146262 3.107318 4.746758 1.106793 5.452737 5.449146 2.949829 2.178897 2.564629 3.706769 4.555468 3.765637 4.726072 5.559403 1.781346 0.000000 5.211757 4.188049 3.040705 2.177596 3.581158 2.856138 5.335903 1.107862 2.190212 4.605334 5.300225 5.100428 3.589538 2.413651 3.801550 3.918419 2.834785 5.646190 6.258403 0.000000 4.309850 3.930379 3.437273 2.217023 2.864617 3.426356 5.191434 1.105236 2.232426 3.944637 5.068372 4.642980 4.321807 2.754127 2.594442 4.298226 3.920579 5.820958 5.908109 1.784952 0.000000 5.307958 3.150152 2.909801 2.878113 3.025384 2.202449 4.717474 2.193998 1.107060 4.538531 5.323485 3.053934 3.965189 3.939667 2.675382 2.480468 3.089418 5.247789 5.202465 3.087127 2.472184 0.000000 6.474321 4.344826 3.439381 3.421168 4.255446 2.227844 5.837692 2.225200 1.104533 5.702426 6.372121 4.493989 4.240381 4.253692 4.129935 2.733892 2.453961 6.136583 6.518829 2.460030 2.738610 1.780585 0.000000 2.987620 3.033916 3.264798 3.102357 2.959032 4.807749 2.213370 4.629474 5.392774 2.155516 1.109579 4.470229 3.019082 2.672997 3.998742 5.406597 5.223715 2.457346 3.073229 5.022376 5.116632 5.643978 6.411005 0.000000 2.714964 3.453628 4.360046 4.246084 3.400628 5.865245 2.245349 5.733637 6.352597 2.192459 1.102404 4.523595 4.330189 4.080713 4.203230 6.255296 6.501715 2.820973 2.429695 6.354395 6.027547 6.309546 7.441639 1.779162 0.000000 5.639565 2.188612 3.046369 4.214483 3.611979 3.307290 2.810394 4.924758 4.148365 4.509506 4.270114 1.107333 3.492100 5.076153 3.937670 2.711022 4.196419 2.984160 2.727111 5.745991 5.542436 3.791281 4.996882 4.878653 4.951967 0.000000 4.576178 2.182671 3.600566 4.150147 2.961844 4.112543 2.799747 4.875696 4.393363 3.688022 3.871976 1.106685 4.309384 5.015224 2.949233 3.821429 5.169351 3.536867 2.403483 5.886094 5.159441 3.730167 5.346588 4.761520 4.397470 1.786049 0.000000 5.219504 2.206691 2.890178 3.566692 2.962547 2.745066 3.539054 3.815676 2.902965 4.251366 4.620992 1.104064 3.791637 4.621512 2.846271 2.346475 3.824722 4.062114 3.645214 4.772265 4.224419 2.217179 3.721066 5.232591 5.439732 1.785144 1.783551 0.000000 1.5148222 0.8129490 0.6497905 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= 152 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5307 LenP2D= 18841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.03D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 152 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -502.982201659448 -503.090155183125 -0.107953523677 -503.230517484315 -0.140362301189 -502.805860655952 0.424656828363 -503.231409679430 -0.425549023478 -503.279332938919 -0.047923259489 -503.279470667861 -0.000137728942 -503.279522140476 -0.000051472615 -503.279524215988 -0.000002075511 -503.279639548408 -0.000115332420 -503.279639849515 -0.000000301107 -503.279639801517 0.000000047998 -503.279639866452 -0.000000064935 -503.279639870571 -0.000000004119 -503.279639870660 -0.000000000089 -503.279639870670 -0.000000000010 -503.279639870660 0.000000000010 -503.279639871 17 5.013009872208e+02 -2.665188230973e+03 9.133811994015e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.95583160e-01 1.01755164e+00 2.46291191e-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 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 0.038872197 -0.067530352 -0.012188402 0.002809196 -0.001105806 -0.004535528 -0.001388548 -0.000268524 0.005741234 -0.002129564 -0.007118243 0.008011735 0.002705300 0.010788341 -0.004711222 -0.006456413 0.003847874 0.005141887 0.003677635 0.009687698 0.003793079 -0.003731457 -0.009849585 0.001305808 -0.007484376 0.001147656 -0.008148669 -0.029380117 0.052031418 0.005642329 0.008790268 0.009092811 0.009479027 -0.004966701 0.002023873 -0.003650133 0.001401082 0.001618272 0.002674578 0.001164374 -0.002496650 0.001090567 -0.000018107 -0.003152419 -0.002232494 -0.000708160 0.002418116 -0.000668674 -0.000045130 -0.000936288 0.001425607 -0.001541807 0.000583324 0.001319964 -0.000590865 0.000112981 -0.002229989 -0.000716896 0.000048242 0.001822852 0.000873791 -0.001505789 -0.001302478 0.000498678 0.000840841 -0.002040522 -0.002430959 -0.000371572 -0.000892267 0.000628567 -0.002917511 0.000229971 0.000620888 -0.003048569 -0.001102350 -0.001581933 0.006905025 0.001912639 0.005546438 0.000678557 -0.003118258 -0.004417384 -0.001523724 -0.002770290 0.067530352 0.011497809 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.291086341649 -503.291100449417 -0.000014107768 -503.291100434434 0.000000014983 -503.291100519859 -0.000000085425 -503.291100551458 -0.000000031599 -503.291100555225 -0.000000003766 -503.291100555281 -0.000000000057 -503.291100555278 0.000000000003 -503.291100555 8 5.006739814956e+02 -2.655110439338e+03 9.086722388023e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 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 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 -18.750208 -9.980469 -9.915030 -9.908400 -9.901797 -9.900679 -9.899863 -9.899806 -9.894472 -9.894083 -9.893667 -9.886716 -0.944272 -0.802250 -0.737734 -0.678519 -0.671241 -0.635310 -0.608392 -0.579514 -0.529542 -0.506022 -0.480992 -0.459356 -0.440610 -0.420667 -0.409502 -0.400845 -0.385118 -0.379693 -0.364619 -0.355306 -0.345659 -0.337220 -0.322582 -0.313004 -0.306927 -0.298916 -0.294664 -0.291186 -0.277237 -0.268290 -0.258015 -0.248166 -0.188762 -0.061274 0.067803 0.073809 0.079830 0.085973 0.090076 0.104792 0.108453 0.116978 0.121079 0.125555 0.131783 0.138372 0.151549 0.163177 0.164055 0.173737 0.175762 0.185469 0.193317 0.202388 0.205004 0.213149 0.215809 0.222800 0.227705 0.235144 0.241569 0.248157 0.267427 0.284220 0.294707 0.299521 0.300409 0.314474 0.334255 0.350752 0.358000 0.362570 0.372950 0.387520 0.392898 0.399751 0.414404 0.421918 0.426157 0.435894 0.444217 0.457014 0.469344 0.475006 0.487088 0.494173 0.513095 0.517436 0.539202 0.553444 0.564732 0.599203 0.607162 0.627314 0.637385 0.657282 0.770679 0.785348 0.841472 0.846275 0.886121 0.904134 0.915553 0.925775 0.939510 0.959118 0.989854 1.019900 1.041870 1.074469 1.077611 1.093948 1.113296 1.129582 1.137873 1.158264 1.180810 1.197137 1.213178 1.227366 1.251041 1.264741 1.312596 1.375819 1.419646 1.435188 1.553652 1.689388 22.406219 22.509175 22.535156 22.612772 22.622302 22.632110 22.665200 22.677133 22.682054 22.687867 22.728490 41.549600 29.116938 15.955892 15.959408 15.958340 15.955930 15.955046 15.957042 15.958058 15.957771 15.958314 15.957548 15.955946 2.655821 1.311341 1.358133 1.448473 1.396929 1.402118 1.501983 1.428552 1.321141 1.398760 1.232091 1.294735 0.985191 1.110618 1.082413 1.231548 1.308123 1.068517 1.277431 1.232399 1.545899 1.191218 1.383355 1.388803 1.230998 1.293916 1.325901 1.297004 1.393844 1.418354 1.453197 1.468045 2.253906 2.020983 1.159615 1.170885 1.094578 1.245046 1.181155 1.077776 1.106544 1.088561 1.146913 1.181762 1.102986 1.277832 1.200397 1.359629 1.273514 1.280159 1.233068 1.257589 1.184354 1.304997 1.254742 1.558579 1.380130 1.176140 1.337045 1.360051 1.329940 1.375691 1.409786 1.280037 1.203490 1.504242 1.646439 1.642985 1.668984 1.457243 1.908166 1.915328 1.898159 1.949006 2.122026 1.942441 2.357979 1.958114 2.186977 2.213174 2.611755 2.248731 2.558551 1.997810 1.940639 2.154228 1.790433 2.204354 2.271771 2.095481 2.184152 1.713548 1.830302 1.961374 2.017568 1.826354 2.411585 2.496678 2.283970 2.658870 2.750025 2.861433 3.059181 2.849369 3.028360 3.059270 3.006075 2.928788 2.954489 2.946150 2.789893 2.792139 2.637784 2.789204 2.858339 2.750520 2.737381 2.769478 2.660481 2.831731 2.923277 2.756138 2.799746 2.817542 2.831612 2.880925 3.159086 5.125683 57.425091 57.415385 57.413245 57.401633 57.408346 57.407289 57.387077 57.383586 57.374726 57.393732 57.377849 105.843899 5.006739814956D+02 PT1896S Fri Mar 2 07:36:15 2018 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 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 -0.148495 0.459614 -0.258809 -0.160994 -0.366493 -0.481419 -0.550457 -0.478722 -0.469810 0.051719 -0.534490 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2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13254 0.85914 0.97981 0.84955 1.22152 1.05251 1.09262 0.35028 0.28684 0.36065 1.17442 0.81398 0.72635 0.49357 0.85839 0.84042 0.85249 -0.03260 -0.03251 -0.12056 1.17440 0.81404 0.72565 0.59479 0.85816 0.84187 0.89179 0.02658 0.08455 0.21281 1.17441 0.81406 0.72902 0.58344 0.85908 0.86631 0.85782 0.10980 0.08350 0.07597 1.17433 0.81395 0.72603 0.62619 0.86591 0.86194 0.89925 0.09741 0.06772 0.24934 1.17431 0.81420 0.72401 0.65203 0.86673 0.89697 0.89132 0.11220 0.17805 0.16349 1.17431 0.81417 0.72310 0.66424 0.86036 0.87948 0.91523 0.11180 0.14152 0.25009 1.17432 0.81419 0.72573 0.64304 0.85550 0.88978 0.90875 0.10374 0.13959 0.21551 1.17433 0.81425 0.72565 0.62411 0.90645 0.84677 0.89452 0.21895 0.08457 0.15008 1.17473 0.81374 0.79735 0.36230 0.88416 0.78731 0.75401 0.09139 0.09862 0.12491 1.17427 0.81418 0.72559 0.64294 0.92049 0.85910 0.89997 0.22243 0.10825 0.16300 1.17423 0.81425 0.72379 0.73393 0.92013 0.90138 0.89421 0.23854 0.21112 0.20609 0.51970 0.24147 0.51857 0.23050 0.51305 0.19999 0.51469 0.26144 0.51406 0.27764 0.51447 0.26255 0.51434 0.26652 0.51360 0.28103 0.51329 0.25747 0.51622 0.27925 0.51495 0.25727 0.50680 0.25919 0.50924 0.23192 0.50961 0.27349 0.51015 0.26801 0.51347 0.26268 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 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 -0.185464 0.426050 -0.224641 -0.153413 -0.382064 -0.473302 -0.534296 -0.470154 -0.439668 0.111475 -0.530213 -0.817661 0.238826 0.250935 0.286956 0.223864 0.208303 0.222975 0.219135 0.205371 0.229235 0.204527 0.227788 0.234013 0.258845 0.216898 0.221833 0.223846 0.00000 -9.96485383e-01 9.37178461e-01 5.52172552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5328 2.3821 1.4035 3.7496 -78.9437 -76.7577 -71.7796 8.4915 3.8856 -2.8348 -3.1167 -0.9307 4.0474 8.4915 3.8856 -2.8348 -14.4198 -7.4298 16.4101 -11.1007 16.0697 16.8082 1.3040 -4.8790 9.9695 -7.6860 -1545.1482 -773.6449 -341.5895 63.6625 23.3795 13.8740 -3.9519 -0.2517 3.2270 -416.2296 -313.0121 -187.3654 -23.1407 9.4680 4.0137 0 -503.2911006 8.39E-9 1.428E-5 -2.3172108,-0.691943,3.0091537,6.3132553,2.8888208,-2.1075687 C01 [X(C11H16O1)] -0.9964854 0.9371785 0.5521726 @ -0.000009535 0.000003212 -0.000003234 0.000052185 0.000006478 -0.000009522 -0.000049489 -0.000015193 0.000016829 0.000044563 -0.000000413 -0.000015557 -0.000058150 -0.000006232 0.000016507 0.000021753 0.000003407 0.000006679 -0.000018656 0.000004164 -0.000014542 -0.000005529 -0.000003353 -0.000002918 -0.000009699 -0.000009666 0.000002861 0.000032697 0.000024614 -0.000020129 -0.000020795 -0.000012658 -0.000012728 -0.000005298 -0.000003258 0.000010209 0.000009319 -0.000002022 -0.000008228 -0.000002643 -0.000003287 0.000003912 0.000006640 -0.000002102 -0.000006405 -0.000004716 -0.000000002 0.000002713 -0.000004935 -0.000003758 0.000001547 0.000009345 0.000012668 0.000000008 0.000006638 0.000001877 0.000002833 0.000002973 -0.000003294 0.000002477 0.000003891 0.000002054 0.000001169 -0.000001453 -0.000000372 0.000002645 0.000001988 0.000000497 0.000002439 0.000004102 -0.000003848 0.000000710 -0.000000977 0.000003570 0.000011065 -0.000001476 0.000002376 0.000001126 -0.000002455 0.000001260 0.000001763 -0.000000289 0.000003280 0.000005771 148.1171 AuxInfo=1/0/N:12,9,8,6,11,7,4,3,10,5,2,1/CRV:9.3,12.1/rA:28O1CCCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s3;s2;s4;s6s8;s1s5;s7s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000267689 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,9,8,6,11,7,4,3,10,5,2,1/CRV:9.3,12.1/rA:28O1CCCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s3;s2;s4;s6s8;s1s5;s7s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16435.inp" -scrdir="/scratch/" chk=000267689-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 000267689 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 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 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 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 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| 0.000103 0.000020 0.012154 0.003603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.154194e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 742.4731313118 152 352 152 45 45 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 28 28 28 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 0 148.1171 AuxInfo=1/0/N:12,9,8,6,11,7,4,3,10,5,2,1/CRV:9.3,12.1/rA:28O1CCCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s3;s2;s4;s6s8;s1s5;s7s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.697976 0.000000 4.446606 1.586581 0.000000 3.458045 2.242849 1.582651 0.000000 2.481903 1.581095 2.237429 1.589225 0.000000 5.680918 2.689329 1.550146 2.492062 3.277895 0.000000 3.619127 1.569988 2.632935 3.232895 2.502948 3.994878 0.000000 4.503533 3.351829 2.513658 1.544447 2.652919 2.445789 4.631410 0.000000 5.468411 3.266761 2.473358 2.450410 3.174792 1.555481 4.766284 1.552652 0.000000 1.255984 2.497772 3.288310 2.575723 1.520846 4.609156 2.445061 3.854770 4.637192 0.000000 2.491140 2.513076 3.279573 3.178004 2.474786 4.793973 1.549997 4.686885 5.291449 1.540271 0.000000 4.745888 1.533875 2.670195 3.487762 2.671306 3.058326 2.557888 4.166363 3.546280 3.686097 3.781139 0.000000 4.924495 2.262887 1.105332 2.300609 3.058810 2.212442 2.693836 3.339271 3.402115 3.744369 3.306944 3.393934 0.000000 3.340736 3.002957 2.300378 1.104181 2.267412 3.351592 3.556265 2.215163 3.402331 2.627711 3.082078 4.414296 2.573552 0.000000 2.742600 2.319600 3.022928 2.275943 1.102567 3.666593 3.397509 2.744797 3.135788 2.198249 3.416121 2.859706 3.990280 3.050287 0.000000 6.302945 2.908105 2.227332 3.415304 3.841926 1.105352 4.168692 3.424686 2.230627 5.181978 5.250253 2.741711 2.779337 4.329447 4.140447 0.000000 6.414284 3.598131 2.178482 3.035287 4.142860 1.107636 4.710744 2.857120 2.187839 5.355959 5.419621 4.093642 2.385840 3.635428 4.617703 1.780409 0.000000 4.564536 2.224906 2.771848 3.713643 3.381597 4.067972 1.105318 5.097067 5.135334 3.386806 2.226331 3.100196 2.414254 3.932749 4.339615 4.170107 4.587081 0.000000 3.953746 2.194475 3.550066 4.146262 3.107318 4.746758 1.106793 5.452736 5.449146 2.949829 2.178897 2.564629 3.706769 4.555468 3.765637 4.726072 5.559403 1.781347 0.000000 5.211757 4.188049 3.040705 2.177596 3.581158 2.856138 5.335902 1.107863 2.190213 4.605333 5.300225 5.100428 3.589538 2.413651 3.801550 3.918420 2.834785 5.646190 6.258403 0.000000 4.309850 3.930379 3.437274 2.217023 2.864617 3.426356 5.191434 1.105236 2.232427 3.944636 5.068372 4.642981 4.321807 2.754127 2.594441 4.298226 3.920580 5.820958 5.908109 1.784952 0.000000 5.307958 3.150151 2.909800 2.878113 3.025384 2.202449 4.717474 2.193997 1.107059 4.538531 5.323485 3.053934 3.965189 3.939667 2.675382 2.480467 3.089418 5.247789 5.202464 3.087128 2.472185 0.000000 6.474320 4.344825 3.439381 3.421168 4.255447 2.227844 5.837692 2.225200 1.104532 5.702425 6.372121 4.493990 4.240381 4.253692 4.129935 2.733892 2.453961 6.136583 6.518829 2.460030 2.738610 1.780585 0.000000 2.987620 3.033915 3.264798 3.102357 2.959032 4.807748 2.213370 4.629474 5.392774 2.155516 1.109578 4.470229 3.019082 2.672997 3.998742 5.406597 5.223715 2.457346 3.073228 5.022376 5.116632 5.643977 6.411005 0.000000 2.714965 3.453629 4.360047 4.246084 3.400628 5.865244 2.245349 5.733637 6.352597 2.192459 1.102404 4.523595 4.330189 4.080713 4.203230 6.255296 6.501715 2.820973 2.429695 6.354394 6.027547 6.309546 7.441639 1.779162 0.000000 5.639565 2.188613 3.046369 4.214483 3.611980 3.307290 2.810394 4.924758 4.148364 4.509506 4.270114 1.107332 3.492100 5.076153 3.937671 2.711022 4.196419 2.984160 2.727111 5.745991 5.542437 3.791281 4.996882 4.878653 4.951967 0.000000 4.576178 2.182670 3.600566 4.150147 2.961844 4.112543 2.799747 4.875695 4.393362 3.688022 3.871975 1.106685 4.309383 5.015224 2.949233 3.821429 5.169351 3.536867 2.403482 5.886093 5.159441 3.730166 5.346588 4.761519 4.397469 1.786049 0.000000 5.219504 2.206691 2.890178 3.566692 2.962547 2.745066 3.539053 3.815676 2.902965 4.251365 4.620992 1.104064 3.791637 4.621512 2.846271 2.346475 3.824723 4.062114 3.645213 4.772266 4.224420 2.217179 3.721067 5.232591 5.439732 1.785144 1.783550 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:12,9,8,6,11,7,4,3,10,5,2,1/CRV:9.3,12.1/rA:28O1CCCCCCCCC3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s3;s2;s4;s6s8;s1s5;s7s10;s2;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5148221 0.8129491 0.6497906 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= 5460 NPrTT= 27328 LenC2= 5307 LenP2D= 18841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.03D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 152 152 152 152 152 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.008889500332 -503.109113538237 -0.100224037905 -503.217024044948 -0.107910506711 -502.501670334049 0.715353710898 -503.206213273606 -0.704542939557 -503.291012304041 -0.084799030435 -503.291050232921 -0.000037928880 -503.291157357280 -0.000107124359 -503.291161697410 -0.000004340130 -503.291097061746 0.000064635664 -503.291097353886 -0.000000292139 -503.291097222515 0.000000131371 -503.291097403320 -0.000000180805 -503.291097407720 -0.000000004400 -503.291097407866 -0.000000000146 -503.291097407878 -0.000000000011 -503.291097407876 0.000000000002 -503.291097408 17 5.006739974659e+02 -2.655110470850e+03 9.086722446648e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409899. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 1.21D+02 4.37D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 1.74D+01 9.03D-01. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 3.00D-02 1.50D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 1.01D-05 2.40D-04. 40 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 5.48D-10 2.49D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 3.70D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.532 1.261 110.687 -0.365 -2.493 94.897 192.071 12.555 185.786 -9.238 -11.776 168.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1207.800S Fri Mar 2 07:41:31 2018 -18.75021 -9.98047 -9.91503 -9.90840 -9.90180 -9.90068 -9.89986 -9.89981 -9.89447 -9.89408 -9.89367 -9.88672 -0.94427 -0.80225 -0.73773 -0.67852 -0.67124 -0.63531 -0.60839 -0.57951 -0.52954 -0.50602 -0.48099 -0.45936 -0.44061 -0.42067 -0.40950 -0.40084 -0.38512 -0.37969 -0.36462 -0.35531 -0.34566 -0.33722 -0.32258 -0.31300 -0.30693 -0.29892 -0.29466 -0.29119 -0.27724 -0.26829 -0.25802 -0.24817 -0.18876 -0.06127 0.06780 0.07381 0.07983 0.08597 0.09008 0.10479 0.10845 0.11698 0.12108 0.12556 0.13178 0.13837 0.15155 0.16318 0.16406 0.17374 0.17576 0.18547 0.19332 0.20239 0.20500 0.21315 0.21581 0.22280 0.22770 0.23514 0.24157 0.24816 0.26743 0.28422 0.29471 0.29952 0.30041 0.31447 0.33426 0.35075 0.35800 0.36257 0.37295 0.38752 0.39290 0.39975 0.41440 0.42192 0.42616 0.43590 0.44422 0.45702 0.46934 0.47500 0.48709 0.49417 0.51310 0.51744 0.53920 0.55344 0.56473 0.59920 0.60717 0.62731 0.63739 0.65728 0.77068 0.78535 0.84147 0.84628 0.88612 0.90413 0.91555 0.92578 0.93951 0.95912 0.98985 1.01990 1.04187 1.07447 1.07761 1.09395 1.11330 1.12958 1.13787 1.15826 1.18081 1.19714 1.21318 1.22737 1.25104 1.26474 1.31260 1.37582 1.41964 1.43519 1.55365 1.68939 22.40622 22.50917 22.53516 22.61277 22.62230 22.63211 22.66520 22.67713 22.68205 22.68787 22.72849 41.54960 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 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 -0.185463 0.426124 -0.224667 -0.153447 -0.382060 -0.473308 -0.534293 -0.470161 -0.439658 0.111462 -0.530206 -0.817682 0.238831 0.250947 0.286958 0.223866 0.208304 0.222970 0.219129 0.205375 0.229240 0.204525 0.227787 0.234011 0.258843 0.216897 0.221832 0.223846 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.185463 0.426124 0.014163 0.097500 -0.095102 -0.041137 -0.092194 -0.035545 -0.007346 0.111462 -0.037352 -0.155108 0.00000 9.99065681e-01 9.42603075e-01 -5.38111022e-01 1.25532076e+02 1.26139760e+00 1.10687447e+02 -3.65149145e-01 -2.49341143e+00 9.48974055e+01 -18.2806 -11.9445 -3.9641 -0.0009 -0.0008 -0.0007 71.2602 95.1233 147.1461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.7781 95.0713 147.1316 188.8276 215.4839 253.3694 280.9439 318.2757 340.3771 375.4432 438.2502 496.5560 537.0493 564.8331 599.7415 637.0100 676.9360 778.0862 786.7934 830.6270 837.6753 840.0570 870.3777 880.0659 898.9900 912.0237 933.8558 951.2859 980.4574 1009.1314 1044.1176 1046.6958 1048.5381 1091.1660 1096.1301 1102.8835 1144.0295 1147.9465 1153.8113 1167.8768 1185.2619 1207.5975 1222.6483 1236.5434 1244.9658 1249.4092 1267.6238 1270.6616 1289.9580 1297.3986 1311.1432 1318.1631 1329.8245 1390.1802 1436.9675 1460.4345 1463.6427 1469.7083 1470.8619 1482.7327 1489.4883 1650.5823 2968.1169 2981.3381 2986.4909 2987.9733 2990.5093 2995.7791 3013.8023 3037.3188 3049.4480 3051.0103 3052.5214 3055.0087 3057.3710 3069.0015 3073.6396 3082.5976 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