Gaussian 09 GINC-KIMIK2065 CBGUSER 000209445 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 322.33799999999997 0 1 AuxInfo=1/0/N:13,14,16,17,12,18,15,11,5,7,8,6,9,10,4,3,1,2/E:(1,2)(3,4)(9,12)(10,11,13,14)(17,18)/CRV:10.1,11.1,13.1,14.1/rA:35SSSSOOO1O1O1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;s11;s11;s11;s3s12;s1s13;s2s14;s4s15;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2184.inp" -scrdir="/scratch/" chk=000209445.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 000209445 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 32 32 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 2 3 3 4 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 5 7 8 16 6 9 10 17 15 32 18 33 34 35 12 13 14 15 19 20 16 21 22 17 23 24 18 25 26 27 28 29 30 31 1.6875 1.4363 1.4375 1.7397 1.6883 1.4355 1.4367 1.7423 1.8312 1.3505 1.8203 1.35 0.9674 0.9674 1.5012 1.4986 1.4993 1.5354 1.1142 1.1145 1.5342 1.1132 1.1189 1.5346 1.1214 1.1128 1.5146 1.1277 1.122 1.1144 1.1222 1.1131 1.1077 1.1166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 6 6 6 9 9 10 15 18 1 2 12 12 13 11 11 11 15 15 19 11 11 11 16 16 21 11 11 11 17 17 23 3 3 3 12 12 18 1 1 1 13 13 26 2 2 2 14 14 28 4 4 4 15 15 30 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 8 16 8 16 16 9 10 17 10 17 17 32 33 34 35 13 14 14 15 19 20 19 20 20 16 21 22 21 22 22 17 23 24 23 24 24 12 18 25 18 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 104.7891 106.6747 98.426 120.2709 112.5862 111.274 104.7299 106.7287 98.0655 120.4169 112.5127 111.4445 100.2045 100.2783 117.0187 117.0159 111.8829 111.6072 112.0024 108.8639 112.4811 109.0781 110.2495 110.2018 105.9289 108.5933 112.8885 109.1681 110.2195 109.7789 106.1482 108.8443 108.3264 113.0868 110.0952 110.1646 106.2698 108.7524 111.9777 103.7487 114.4702 109.2914 108.0299 111.8333 111.2731 112.3685 108.8179 110.5007 101.5547 112.033 110.7183 112.0078 108.7511 110.5335 102.3446 113.7155 110.4943 105.6471 111.3363 109.0727 106.1265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 16 5 5 5 7 7 7 8 8 8 9 10 17 6 6 6 9 9 9 10 10 10 32 32 32 33 33 33 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 11 11 11 19 19 19 20 20 20 11 11 11 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 3 3 3 12 12 12 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 5 5 16 16 16 16 16 16 16 16 16 6 6 6 17 17 17 17 17 17 17 17 17 15 15 15 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 34 34 34 13 26 27 13 26 27 13 26 27 35 35 35 14 28 29 14 28 29 14 28 29 12 18 25 15 30 31 15 19 20 15 19 20 16 21 22 16 21 22 17 23 24 17 23 24 3 18 25 3 18 25 3 18 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 4 30 31 4 30 31 4 30 31 43.1196 -85.4398 159.2665 131.9643 10.0343 -103.0861 -118.0917 119.9783 6.8579 20.313 -101.617 145.2626 43.4702 -85.2593 159.3898 132.9433 11.3537 -102.1877 -117.3796 121.0309 7.4894 21.351 -100.2386 146.2199 58.5014 -68.9966 174.749 -95.6047 30.4422 144.8123 153.0746 -84.4303 32.7893 -80.5314 41.9637 159.1833 -83.362 39.1746 156.9733 150.4594 -87.004 30.7947 155.2003 35.4988 -82.0184 -78.4711 161.8273 44.3101 169.1462 -64.7864 56.5179 45.315 171.3824 -67.3133 -71.2648 54.8025 176.1068 -160.7735 -37.4442 73.2474 75.087 -161.5837 -50.8921 -41.4911 81.8383 -167.4701 -152.8063 -30.0939 81.5133 -34.2099 88.5025 -159.8903 82.672 -154.6156 -43.0084 68.6362 -56.965 -173.7453 -55.7348 178.6641 61.8837 -177.7303 56.6686 -60.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 59765 LenC2= 10463 LenP2D= 31179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.48D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00121 0.00188 0.00242 0.00320 0.00355 0.00467 0.00537 0.00621 0.00783 0.00860 0.01097 0.01448 0.01452 0.03805 0.04123 0.04231 0.04393 0.04400 0.04462 0.04536 0.04698 0.04944 0.05408 0.05456 0.05589 0.05710 0.06153 0.07815 0.07951 0.08221 0.08592 0.08657 0.08712 0.08783 0.09396 0.10904 0.11365 0.11497 0.11752 0.11908 0.12408 0.12669 0.13312 0.13647 0.14295 0.15148 0.15719 0.15958 0.16143 0.16728 0.17305 0.18219 0.19106 0.19322 0.20306 0.20456 0.20787 0.21738 0.22213 0.22570 0.23224 0.23918 0.24198 0.25014 0.25343 0.25542 0.25693 0.25833 0.27021 0.28934 0.29104 0.30116 0.30846 0.31082 0.31352 0.31441 0.31624 0.31658 0.31901 0.32087 0.32176 0.32209 0.32255 0.32307 0.32329 0.32370 0.32666 0.32870 0.33622 0.35677 0.36299 0.37097 0.47725 0.53909 0.54435 1.00436 1.02004 1.02207 RFO step: Lambda=-7.09858799D-08. 1 2 3 0.00181460 0.00000222 0.00000000 0.00000154 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.52485 3.05921 3.06107 3.64036 3.52828 3.05805 3.06100 3.64692 3.60044 2.62445 3.58292 2.61795 1.89012 1.89002 2.80426 2.79160 2.78852 2.92332 2.10152 2.09052 2.90746 2.10093 2.08775 2.90611 2.08743 2.09971 2.90486 2.09335 2.07877 2.08120 2.07827 2.08033 2.07961 2.08586 1.92010 1.92338 1.63066 2.08176 1.94730 1.90796 1.91951 1.92547 1.62334 2.08543 1.95415 1.90073 1.65946 1.68156 1.88906 1.89113 2.02223 2.02492 2.02283 1.97484 1.94615 1.88623 1.89160 1.88622 1.87539 1.90046 1.95183 1.91426 1.92437 1.90483 1.86750 1.89525 1.90842 1.96130 1.90286 1.92640 1.86883 1.90722 1.96596 1.77832 2.00188 1.91710 1.87955 1.89555 1.80875 1.80940 1.97749 2.00430 1.94842 1.90521 1.80149 1.80388 1.97254 2.00869 1.95120 2.00774 1.88433 1.81167 1.93409 1.91460 1.90595 1.02084 -1.30950 3.01830 2.83220 0.72488 -1.31208 -1.47697 2.69889 0.66193 0.86338 -1.24394 3.00228 1.01276 -1.32387 3.01442 2.84898 0.74667 -1.28838 -1.46261 2.71827 0.68322 0.88233 -1.21998 3.02816 1.00295 -1.24364 3.03057 -1.32798 0.84173 2.86333 2.50140 -1.64401 0.41343 -1.32136 0.81642 2.87386 -1.49661 0.63433 2.70325 2.32533 -1.82692 0.24200 2.32923 0.25483 -1.81784 -1.49376 2.71502 0.64235 3.01007 -1.04657 1.07289 0.84222 3.06875 -1.09496 -1.18514 1.04140 -3.12232 3.12604 -1.15752 1.11005 0.97856 2.97818 -1.03743 -1.06795 0.93168 -3.08394 -3.05268 -1.05874 1.21225 -0.97477 1.01917 -2.99303 1.07335 3.06729 -0.94491 1.13910 -1.00421 -3.11003 -1.05726 3.08263 0.97681 3.08606 0.94276 -1.16306 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00003 -0.00010 -0.00028 -0.00005 0.00000 -0.00009 -0.00014 -0.00006 0.00001 0.00013 0.00003 0.00002 0.00002 0.00003 -0.00007 0.00007 0.00006 0.00003 0.00000 0.00006 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0.00143 0.00137 0.00075 0.00088 0.00082 0.00007 0.00018 0.00015 -0.00007 0.00004 0.00001 -0.00002 0.00009 0.00006 -0.00051 -0.00035 -0.00059 -0.00052 -0.00036 -0.00060 -0.00042 -0.00026 -0.00050 0.00002 0.00017 0.00007 -0.00005 0.00011 0.00001 -0.00004 0.00011 0.00001 -0.00009 -0.00007 -0.00018 -0.00009 -0.00008 -0.00018 -0.00003 -0.00001 -0.00012 0.00001 0.00001 -0.00005 -0.00010 0.00021 0.00003 -0.00003 0.00011 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00009 0.00000 -0.00012 -0.00001 -0.00003 0.00002 0.00005 -0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00009 0.00008 -0.00002 -0.00004 -0.00007 -0.00001 -0.00006 0.00001 -0.00001 0.00003 0.00005 0.00007 -0.00017 -0.00004 -0.00006 0.00008 0.00012 0.00009 -0.00006 -0.00001 0.00008 -0.00010 0.00003 0.00007 -0.00002 0.00006 -0.00005 -0.00006 0.00007 -0.00001 -0.00004 0.00007 0.00001 0.00002 0.00000 -0.00005 0.00005 -0.00002 0.00001 -0.00004 -0.00001 0.00002 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-0.00059 -0.00061 -0.00057 -0.00047 -0.00049 -0.00046 0.00056 0.00065 0.00061 0.00042 0.00052 0.00048 -0.00012 -0.00002 -0.00008 -0.00013 -0.00003 -0.00008 -0.00013 -0.00003 -0.00008 -0.00119 -0.00097 -0.00128 -0.00123 -0.00101 -0.00132 -0.00114 -0.00091 -0.00122 -0.00092 -0.00076 -0.00086 -0.00091 -0.00075 -0.00085 -0.00096 -0.00081 -0.00090 -0.00009 -0.00011 -0.00025 -0.00012 -0.00013 -0.00028 -0.00002 -0.00003 -0.00018 3.52468 3.05919 3.06092 3.63999 3.52844 3.05808 3.06087 3.64688 3.60039 2.62445 3.58308 2.61798 1.89013 1.89004 2.80420 2.79153 2.78847 2.92338 2.10151 2.09054 2.90756 2.10096 2.08776 2.90614 2.08741 2.09973 2.90478 2.09336 2.07878 2.08122 2.07827 2.08034 2.07961 2.08586 1.91994 1.92359 1.63087 2.08183 1.94712 1.90784 1.91944 1.92545 1.62346 2.08549 1.95402 1.90078 1.65956 1.68135 1.88904 1.89108 2.02216 2.02490 2.02284 1.97483 1.94617 1.88627 1.89157 1.88615 1.87544 1.90049 1.95189 1.91432 1.92431 1.90479 1.86747 1.89527 1.90847 1.96131 1.90274 1.92643 1.86883 1.90723 1.96610 1.77830 2.00177 1.91706 1.87960 1.89553 1.80896 1.80951 1.97744 2.00423 1.94829 1.90502 1.80176 1.80389 1.97245 2.00879 1.95113 2.00775 1.88425 1.81156 1.93425 1.91457 1.90600 1.01930 -1.31118 3.01662 2.83462 0.72725 -1.30969 -1.47468 2.70114 0.66419 0.86551 -1.24186 3.00438 1.01246 -1.32417 3.01402 2.84645 0.74420 -1.29088 -1.46520 2.71574 0.68066 0.87977 -1.22248 3.02562 1.00320 -1.24334 3.03076 -1.32747 0.84238 2.86395 2.50118 -1.64426 0.41328 -1.32169 0.81606 2.87360 -1.49719 0.63372 2.70268 2.32486 -1.82741 0.24154 2.32979 0.25548 -1.81723 -1.49334 2.71553 0.64283 3.00995 -1.04660 1.07282 0.84209 3.06873 -1.09504 -1.18526 1.04137 -3.12240 3.12485 -1.15848 1.10877 0.97732 2.97718 -1.03875 -1.06909 0.93076 -3.08517 -3.05359 -1.05950 1.21139 -0.97568 1.01841 -2.99389 1.07239 3.06649 -0.94581 1.13900 -1.00431 -3.11028 -1.05737 3.08250 0.97653 3.08604 0.94273 -1.16324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.008817 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.594831e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 2 2 2 3 3 4 4 5 6 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 5 7 8 16 6 9 10 17 15 32 18 33 34 35 12 13 14 15 19 20 16 21 22 17 23 24 18 25 26 27 28 29 30 31 1.8653 1.6189 1.6198 1.9264 1.8671 1.6183 1.6198 1.9299 1.9053 1.3888 1.896 1.3854 1.0002 1.0002 1.484 1.4773 1.4756 1.547 1.1121 1.1063 1.5386 1.1118 1.1048 1.5378 1.1046 1.1111 1.5372 1.1078 1.1 1.1013 1.0998 1.1009 1.1005 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 8 6 6 6 9 9 10 15 18 1 2 12 12 13 11 11 11 15 15 19 11 11 11 16 16 21 11 11 11 17 17 23 3 3 3 12 12 18 1 1 1 13 13 26 2 2 2 14 14 28 4 4 4 15 15 30 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 8 16 8 16 16 9 10 17 10 17 17 32 33 34 35 13 14 14 15 19 20 19 20 20 16 21 22 21 22 22 17 23 24 23 24 24 12 18 25 18 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 110.0136 110.2018 93.4297 119.2763 111.5719 109.3179 109.98 110.3211 93.0104 119.4861 111.9644 108.9038 95.0798 96.346 108.2353 108.354 115.8651 116.0194 115.8997 113.1503 111.5061 108.073 108.3808 108.0723 107.452 108.8885 111.8319 109.6793 110.2584 109.139 106.9999 108.5901 109.3442 112.3744 109.0256 110.3747 107.0763 109.2759 112.6415 101.89 114.6995 109.8419 107.6904 108.6071 103.6335 103.6707 113.3021 114.838 111.6363 109.1605 103.2179 103.3546 113.0185 115.0894 111.7953 115.0353 107.9644 103.8011 110.8154 109.6985 109.2028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 16 5 5 5 7 7 7 8 8 8 9 10 17 6 6 6 9 9 9 10 10 10 32 32 32 33 33 33 13 13 13 14 14 14 12 12 12 14 14 14 12 12 12 13 13 13 11 11 11 19 19 19 20 20 20 11 11 11 21 21 21 22 22 22 11 11 11 23 23 23 24 24 24 3 3 3 12 12 12 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 5 5 16 16 16 16 16 16 16 16 16 6 6 6 17 17 17 17 17 17 17 17 17 15 15 15 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 34 34 34 13 26 27 13 26 27 13 26 27 35 35 35 14 28 29 14 28 29 14 28 29 12 18 25 15 30 31 15 19 20 15 19 20 16 21 22 16 21 22 17 23 24 17 23 24 3 18 25 3 18 25 3 18 25 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 4 30 31 4 30 31 4 30 58.4899 -75.029 172.9356 162.2733 41.5324 -75.1767 -84.6242 154.6348 37.9257 49.4683 -71.2726 172.0182 58.0269 -75.8522 172.7134 163.2345 42.7811 -73.8186 -83.8015 155.7452 39.1455 50.5538 -69.8996 173.5007 57.4645 -71.2554 173.6389 -76.0877 48.2273 164.0568 143.3198 -94.1947 23.688 -75.7082 46.7773 164.66 -85.7493 36.3446 154.8848 133.2314 -104.6746 13.8655 133.4553 14.6004 -104.1545 -85.5863 155.5589 36.804 172.4646 -59.9643 61.4722 48.2555 175.8266 -62.7369 -67.9032 59.6679 -178.8956 179.109 -66.3208 63.6013 56.0672 170.6374 -59.4405 -61.1891 53.3811 -176.6969 -174.9055 -60.6613 69.4565 -55.8503 58.3939 -171.4883 61.4987 175.7429 -54.1393 65.2654 -57.5367 -178.1914 -60.5763 176.6216 55.9669 176.8182 54.0161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.33799999999997 AuxInfo=1/0/N:13,14,16,17,12,18,15,11,5,7,8,6,9,10,4,3,1,2/E:(1,2)(3,4)(9,12)(10,11,13,14)(17,18)/CRV:10.1,11.1,13.1,14.1/rA:35SSSSOOO1O1O1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;s11;s11;s11;s3s12;s1s13;s2s14;s4s15;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.859513 0.000000 7.324596 6.605584 0.000000 5.317572 7.118489 3.492296 0.000000 1.687458 7.138276 7.992073 5.458862 0.000000 7.219054 1.688311 7.145913 7.142391 7.102281 0.000000 1.436336 8.198630 7.793090 5.636043 2.479507 8.598335 0.000000 1.437522 6.442238 7.998344 6.430445 2.511189 6.951638 2.492224 0.000000 7.386247 1.435525 7.910575 8.398978 7.693327 2.478627 8.753251 6.704436 0.000000 7.669989 1.436674 5.898003 7.064716 8.065052 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5.178533 4.717833 2.185469 4.980573 4.842027 1.100481 4.345510 3.838295 5.769619 5.970381 4.469964 5.792311 2.454759 4.864293 4.503631 4.030660 5.529868 0.000000 5.268257 5.084012 3.848217 2.410734 5.376317 5.202887 6.085746 6.136785 6.376231 5.337117 2.745422 2.819873 3.671131 3.499525 2.173735 3.392481 3.451211 1.103788 3.841557 3.144036 4.458040 4.357851 3.647353 4.555637 2.523457 3.137928 3.171682 2.734933 3.934945 1.796794 0.000000 6.732461 7.733705 1.388799 3.026667 7.424515 8.547259 6.567125 7.892223 8.858526 7.392228 4.306909 2.884305 5.078383 5.298343 2.455077 5.256035 6.306630 3.086982 3.069017 2.569108 4.951583 6.120992 4.987879 5.980680 3.340799 5.845025 4.511761 6.043758 6.971429 3.500052 4.061703 0.000000 6.495413 8.198313 3.116287 1.385359 6.539066 8.499561 6.524398 7.865321 9.458143 8.128446 4.920380 3.978687 5.538497 6.074997 3.193963 5.041381 6.577647 2.468743 4.730806 3.540414 5.749497 6.573166 5.997926 6.972818 4.110559 5.306600 4.109162 6.009558 7.072210 2.603147 3.351180 2.475536 0.000000 2.376392 8.808077 8.955958 6.073117 1.000208 8.893321 3.028398 3.156257 9.070745 9.949465 6.111182 6.830063 4.978312 7.165192 7.601709 3.672341 7.062644 6.957170 7.679394 6.253973 5.274140 5.103540 8.117771 7.404901 8.322998 3.609230 3.854627 7.151507 6.382443 7.831727 6.362798 8.235813 7.330613 0.000000 8.656507 2.379566 8.630095 8.570721 8.924916 1.000153 10.061843 8.268641 3.027407 3.167985 6.089787 7.132605 6.830362 4.986119 6.991659 7.328091 3.668564 6.985728 7.492521 8.040724 7.785155 6.365802 5.092678 5.324167 6.237560 6.657253 8.025193 3.605177 3.830031 7.127205 6.168184 9.445174 9.440115 9.775740 0.000000 0.2331952 0.1643653 0.1104763 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= 238 238 238 238 238 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 12561 NPrTT= 59765 LenC2= 10297 LenP2D= 30372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.49D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2372.58624421697 -2372.64393386213 -0.057689645155 -2373.27309997175 -0.629166109619 -2373.35566673827 -0.082566766528 -2373.48614928560 -0.130482547325 -2373.49213885261 -0.005989567009 -2373.49245522291 -0.000316370303 -2373.49284368014 -0.000388457230 -2373.49286140880 -0.000017728662 -2373.49267112732 0.000190281484 -2373.49267091786 0.000000209462 -2373.49267161946 -0.000000701605 -2373.49267194262 -0.000000323155 -2373.49267210044 -0.000000157823 -2373.49267210207 -0.000000001630 -2373.49267210216 -0.000000000094 -2373.49267210231 -0.000000000145 -2373.49267210229 0.000000000016 -2373.49267210 18 2.369026477185e+03 -9.765672758079e+03 2.946801937232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42049211e-01 -1.02659699e+00 7.40392357e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.052862774 -0.063955075 0.081149795 0.083063283 -0.009935856 0.081979904 -0.026959084 -0.024347938 -0.014014006 0.029531261 0.007897095 0.004612444 -0.028530587 -0.010223187 0.056535559 0.024096576 -0.019116347 0.056054664 0.181985169 -0.062784401 -0.061958456 -0.074636691 0.165549551 -0.076761915 -0.049644173 0.188379024 -0.057975023 -0.095398685 -0.153617247 -0.080949613 0.003483935 0.005206633 -0.015814157 0.001084456 0.009781657 0.003430656 -0.009840144 0.007813070 0.001031522 -0.000497774 -0.012949642 -0.000174575 -0.009075965 0.010830095 -0.004985974 -0.051974351 -0.063943657 0.011480103 0.080471508 -0.008044987 0.011420408 -0.021703500 0.014749921 0.019585822 -0.002246216 0.000515520 0.001769308 -0.005603474 0.000061823 0.002678453 -0.001756112 -0.000103373 -0.000347864 0.003108820 -0.008732154 0.000602275 0.007202247 0.008238749 0.001843644 0.001217484 -0.001228308 -0.000559620 0.011732553 -0.005569917 -0.001216235 0.005487135 0.012805435 -0.008557772 0.007712306 0.012065005 -0.001878998 -0.013111568 -0.002391854 -0.009220976 -0.014503219 0.000234788 -0.001795591 0.002764900 0.000680918 -0.004085352 0.001684172 -0.005629765 -0.004535914 0.017479321 0.001212176 0.001679654 -0.003784736 -0.014815129 0.000165103 0.020349427 0.010693607 0.004319664 -0.020325500 0.010673773 0.004493063 0.188379024 0.045451653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2373.66834885004 -2373.66839186352 -0.000043013474 -2373.66838930752 0.000002555998 -2373.66839227137 -0.000002963849 -2373.66839245922 -0.000000187855 -2373.66839251323 -0.000000054001 -2373.66839251912 -0.000000005892 -2373.66839252007 -0.000000000948 -2373.66839252006 0.000000000002 -2373.66839252013 -0.000000000067 -2373.66839252004 0.000000000089 -2373.66839252 11 2.365913144648e+03 -9.587109175510e+03 2.860149157779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.328826 -88.325266 -88.105996 -88.104710 -18.817836 -18.814318 -18.799037 -18.798435 -18.794894 -18.794312 -14.050338 -9.985656 -9.981198 -9.979735 -9.979417 -9.974499 -9.965935 -9.959369 -7.919658 -7.916081 -7.707957 -7.706603 -5.939286 -5.938620 -5.936436 -5.935690 -5.935059 -5.932862 -5.731032 -5.729694 -5.726492 -5.725330 -5.716747 -5.715217 -1.014719 -1.011066 -0.933470 -0.930021 -0.912566 -0.908371 -0.896129 -0.787013 -0.773627 -0.749339 -0.714433 -0.678130 -0.676093 -0.642765 -0.616781 -0.592506 -0.574611 -0.545338 -0.507175 -0.499813 -0.487797 -0.480644 -0.476989 -0.465786 -0.456917 -0.448689 -0.443255 -0.425969 -0.421109 -0.418882 -0.412640 -0.402433 -0.394834 -0.384637 -0.380654 -0.370644 -0.368614 -0.364184 -0.360456 -0.346603 -0.312853 -0.308958 -0.299959 -0.296306 -0.290727 -0.286917 -0.276027 -0.272684 -0.270612 -0.268485 -0.260509 -0.256532 -0.233911 -0.230520 -0.218896 -0.138760 -0.134383 -0.079186 -0.074021 -0.036399 -0.033085 -0.026059 -0.017245 -0.014907 -0.000391 0.001976 0.007831 0.030983 0.035937 0.047883 0.055137 0.055710 0.071266 0.085198 0.089450 0.092839 0.095935 0.113472 0.116949 0.128481 0.131807 0.144497 0.154389 0.155631 0.160116 0.172087 0.183383 0.191355 0.198505 0.224229 0.238236 0.244235 0.260235 0.280113 0.284367 0.298641 0.301393 0.325100 0.327258 0.341535 0.359418 0.376987 0.380615 0.386643 0.393147 0.404236 0.417485 0.435810 0.444865 0.455929 0.462090 0.465473 0.474766 0.482806 0.490671 0.500085 0.531295 0.536167 0.542051 0.554392 0.573090 0.576780 0.585601 0.590700 0.592405 0.598306 0.612389 0.613729 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-0.00030 0.00066 -0.07109 0.05470 -0.00533 -0.00246 -0.01351 0.01187 0.01301 0.00103 0.00445 0.00366 0.00133 -0.00077 -0.06674 0.00668 0.00390 0.00133 -0.02493 0.00334 -0.01463 0.01187 -0.00092 -0.00047 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74111 1.22728 0.97841 1.00512 1.17272 0.53229 1.79773 1.79706 1.79444 0.20911 0.20836 0.21017 0.70732 0.70801 0.65468 0.43537 0.33017 0.45252 0.74111 1.22728 0.97844 1.00512 1.17298 0.53253 1.79829 1.79651 1.79439 0.20937 0.20804 0.21025 0.71140 0.70484 0.65320 0.47876 0.27895 0.45944 0.74105 1.22736 0.97742 1.00912 1.07305 0.88684 1.79255 1.79561 1.80769 0.21137 0.21208 0.21020 0.63240 0.65540 0.81033 0.47717 0.55631 0.89664 0.74103 1.22739 0.97699 1.00959 1.07036 0.88356 1.79326 1.79212 1.81083 0.21233 0.21142 0.20978 0.62662 0.62663 0.84909 0.50540 0.47756 1.01295 1.13264 0.85923 0.96303 0.95902 1.10720 1.27186 0.96288 0.38577 0.53370 0.39452 1.13263 0.85923 0.96265 0.95892 1.12184 1.27092 0.94949 0.39955 0.52926 0.38799 1.13290 0.85886 0.98397 1.01612 1.03910 1.15446 1.05850 0.40269 0.45567 0.40756 1.13289 0.85887 0.98284 1.01862 1.18667 0.89144 1.17556 0.48294 0.31798 0.46941 1.13290 0.85885 0.98463 1.01626 1.23638 0.89486 1.11961 0.50580 0.31950 0.43684 1.13289 0.85887 0.98291 1.01857 1.11530 1.00669 1.13137 0.44443 0.38172 0.44522 1.15925 0.83112 0.81496 0.72456 0.89341 0.91528 1.23299 0.03770 0.05170 0.44496 1.17436 0.81418 0.73270 0.63178 0.94733 0.77102 0.90488 0.17088 0.00895 0.17036 1.17430 0.81426 0.73028 0.65007 0.83054 0.90996 0.90284 0.05359 0.15148 0.12617 1.17430 0.81426 0.72977 0.65404 0.82689 0.93123 0.88689 0.07823 0.15411 0.10535 1.17446 0.81403 0.71479 0.72690 0.92460 0.78754 0.85399 0.29284 0.10115 0.09197 1.17445 0.81392 0.73662 0.77544 0.78124 0.89253 0.93896 0.11841 0.21327 0.14614 1.17447 0.81393 0.73834 0.76472 0.73926 0.93734 0.93266 0.11912 0.23288 0.12941 1.17437 0.81419 0.71636 0.77594 0.78896 0.95187 0.88676 0.10914 0.30719 0.14181 0.51001 0.23410 0.51085 0.25090 0.51072 0.23646 0.51070 0.22894 0.51007 0.22751 0.51073 0.23378 0.51037 0.19975 0.50233 0.20349 0.50132 0.18471 0.50249 0.20234 0.50431 0.19848 0.50819 0.19135 0.50677 0.21413 0.49023 0.41132 0.49100 0.39174 0.47318 0.14368 0.47288 0.14304 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 S S S S O O O O O O N C C C C C C C H H H H H H H H H H H H H H H H H 1.038153 1.039124 0.027412 -0.036924 -0.569853 -0.572483 -0.509839 -0.517236 -0.505631 -0.517965 -0.105936 -0.326438 -0.343487 -0.355070 -0.482260 -0.590977 -0.582118 -0.666606 0.255885 0.238246 0.252818 0.260363 0.262422 0.255483 0.289881 0.294182 0.313963 0.295168 0.297218 0.300469 0.279104 0.098451 0.117259 0.383134 0.384086 0.00000 -1.84927667e-02 -1.21912460e+00 8.09235545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0470 -3.0987 2.0569 3.7195 -161.4915 -150.8127 -142.0299 -4.6188 -4.1587 6.9110 -10.0468 0.6320 9.4148 -4.6188 -4.1587 6.9110 7.3882 73.6695 -72.9962 27.3224 66.7676 96.1514 -6.3025 63.3887 15.7763 7.6885 -6487.9401 -4956.5590 -1067.9279 170.9558 -128.7754 -3.5005 -85.7106 -166.4159 -65.6277 -1862.8724 -1156.0001 -976.3701 246.7321 -134.3979 70.6368 0 -2373.6683925 4.071E-9 1.857E-5 -7.4695238,0.4698756,6.9996481,-3.4339936,-3.0918902,5.1381825 C01 [X(C7H17N1O6S4)] -0.0184928 -1.2191246 0.8092355 @ 0.000001140 -0.000026307 0.000028262 0.000018732 0.000000009 -0.000078307 0.000010684 -0.000003490 0.000006437 0.000010905 0.000009075 0.000002358 0.000002469 0.000005776 0.000008560 -0.000018280 -0.000006722 0.000057697 -0.000012974 0.000016582 -0.000006593 0.000000312 0.000000020 0.000014265 -0.000008521 0.000012350 0.000000887 -0.000003864 -0.000001346 -0.000012726 -0.000078428 -0.000010670 -0.000024481 0.000024786 0.000013632 -0.000010700 0.000031173 -0.000012731 -0.000034900 0.000071129 -0.000034345 0.000019803 -0.000008089 0.000017062 -0.000015809 0.000015509 0.000027635 0.000031892 -0.000000864 0.000014381 0.000005825 0.000000658 0.000005938 -0.000012435 -0.000005682 -0.000001725 0.000016706 0.000010517 -0.000000857 0.000008495 0.000005117 0.000003348 0.000022904 -0.000009138 -0.000003346 -0.000014352 -0.000006958 0.000000337 -0.000008817 -0.000002733 -0.000003092 0.000002075 -0.000007078 0.000001345 0.000003449 0.000000533 0.000009372 -0.000008211 -0.000016884 -0.000013149 -0.000002336 0.000002887 0.000008807 0.000007532 0.000005988 -0.000000851 -0.000002509 -0.000010714 -0.000004341 -0.000004479 -0.000001470 -0.000012151 0.000001629 -0.000001754 -0.000002481 0.000002821 -0.000010731 0.000001026 -0.000002715 -0.000003133 -0.000007822 0.000008673 -0.000005244 -0.000001268 -0.000010900 322.33799999999997 AuxInfo=1/0/N:13,14,16,17,12,18,15,11,5,7,8,6,9,10,4,3,1,2/E:(1,2)(3,4)(9,12)(10,11,13,14)(17,18)/CRV:10.1,11.1,13.1,14.1/rA:35SSSSOOO1O1O1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;s11;s11;s11;s3s12;s1s13;s2s14;s4s15;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000209445 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C7H17NO6S4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.33799999999997 0 1 AuxInfo=1/0/N:13,14,16,17,12,18,15,11,5,7,8,6,9,10,4,3,1,2/E:(1,2)(3,4)(9,12)(10,11,13,14)(17,18)/CRV:10.1,11.1,13.1,14.1/rA:35SSSSOOO1O1O1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;s11;s11;s11;s3s12;s1s13;s2s14;s4s15;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3315.inp" -scrdir="/scratch/" chk=000209445-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 000209445 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 32 32 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000060 0.075316 0.028969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.324657e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1987.3785496399 246 548 246 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.33799999999997 AuxInfo=1/0/N:13,14,16,17,12,18,15,11,5,7,8,6,9,10,4,3,1,2/E:(1,2)(3,4)(9,12)(10,11,13,14)(17,18)/CRV:10.1,11.1,13.1,14.1/rA:35SSSSOOO1O1O1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;s11;s11;s11;s3s12;s1s13;s2s14;s4s15;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.224727 0.000000 7.363419 6.976285 0.000000 5.251459 7.348119 3.599797 0.000000 1.865268 7.920488 8.067979 5.234369 0.000000 7.746921 1.867086 7.797078 7.596684 8.017247 0.000000 1.618863 8.445641 7.439120 5.482380 2.857767 9.134398 0.000000 1.619850 6.875897 8.353147 6.594238 2.861804 7.457809 2.794525 0.000000 7.432336 1.618251 8.206393 8.522343 8.281780 2.858239 8.668823 6.740573 0.000000 8.240168 1.619810 6.410976 7.522397 9.016823 2.865375 9.291864 8.071945 2.796955 0.000000 4.161043 4.163765 4.192322 3.984103 5.185103 5.157119 4.908398 4.609859 4.958506 4.578389 0.000000 4.919959 5.196342 2.822956 3.386732 5.926377 6.217703 5.266463 5.666575 6.132695 5.201306 1.483953 0.000000 2.823044 4.966309 5.294514 4.441572 4.142507 5.908119 3.613387 3.207351 5.394966 5.687923 1.477253 2.509399 0.000000 5.215939 2.835057 4.842207 5.227448 6.249110 4.145807 6.114827 5.273035 3.623908 3.223027 1.475619 2.510128 2.502807 0.000000 6.001907 5.367940 1.905271 2.902490 6.651551 6.096546 6.426835 6.856881 6.612418 5.113557 2.529860 1.546954 3.783082 3.217910 0.000000 1.926397 5.832460 5.682785 3.761719 2.760463 6.360929 2.936822 2.898187 6.379829 6.668745 2.453773 3.239220 1.538559 3.659495 4.161292 0.000000 5.466829 1.929867 5.796222 5.597052 6.135780 2.754787 6.669152 5.380588 2.946068 2.893737 2.447304 3.663975 3.226521 1.537848 3.989849 3.942779 0.000000 5.787823 5.769635 2.871920 1.895999 5.999592 6.049082 6.348660 6.794779 7.097676 5.761355 3.097147 2.596789 4.114129 3.947467 1.537185 3.936103 4.227375 0.000000 5.608356 5.375205 2.864343 4.350441 6.816031 6.647708 5.809995 6.209320 6.193134 5.169564 2.156107 1.112074 3.077406 2.719564 2.171342 4.103026 4.126053 3.529208 0.000000 4.409081 6.157731 3.043577 2.924303 5.411755 7.094277 4.492264 5.395307 7.014455 6.277840 2.108193 1.106255 2.534055 3.417193 2.163015 2.918689 4.489712 2.826005 1.788413 0.000000 2.955921 5.774908 5.331935 4.796036 4.557051 6.889393 3.250294 3.392954 6.087509 6.356888 2.154025 2.658943 1.111764 3.154147 4.136381 2.188089 4.164938 4.684448 2.937595 2.430327 0.000000 2.985530 4.529255 6.223026 5.431554 4.332851 5.507515 4.021177 2.778108 4.672223 5.479176 2.121803 3.407936 1.104792 2.526296 4.629643 2.168483 2.983029 4.957502 3.832499 3.598790 1.781797 0.000000 6.175190 2.946892 4.281709 5.370100 7.180185 4.326756 6.951974 6.336522 3.957063 2.737692 2.116007 2.527274 3.399722 1.104620 2.875444 4.521072 2.166266 3.867556 2.485446 3.600313 3.895509 3.580170 0.000000 5.303350 3.023223 5.594647 6.119153 6.563136 4.592894 6.145609 5.092351 3.304180 3.502564 2.158767 3.162965 2.665746 1.111117 4.137126 4.057328 2.188463 4.980474 3.090357 3.956789 3.080488 2.371428 1.782018 0.000000 6.686000 4.657432 2.393089 3.853180 7.346900 5.411386 7.262753 7.351235 6.003521 4.181065 2.805590 2.187121 4.241664 2.952598 1.107754 4.804825 3.599571 2.150568 2.522184 3.085192 4.698960 4.896513 2.315519 3.907422 0.000000 2.433120 5.462494 6.120036 3.948711 2.628122 5.693805 3.748488 3.136411 6.070266 6.438718 2.802151 3.790196 2.217264 3.755994 4.428565 1.100036 3.594139 3.933406 4.736741 3.675754 3.122701 2.511708 4.647852 4.274065 4.926750 0.000000 2.434492 6.540787 5.126057 2.863948 2.979007 7.034704 2.934096 3.759545 7.248445 7.195897 2.803162 3.078874 2.236873 4.203430 3.826007 1.101322 4.619678 3.468136 4.015434 2.468871 2.592363 3.123576 4.881162 4.728710 4.663510 1.821093 0.000000 5.789520 2.429915 5.472483 5.070556 6.184937 2.624502 6.992779 5.933078 3.754167 3.112884 2.745683 3.724251 3.708462 2.212952 3.638583 4.101950 1.099774 3.578456 4.355274 4.531056 4.701586 3.704047 2.535089 3.123634 3.207144 3.606113 4.597392 0.000000 4.906312 2.432636 6.626055 5.946933 5.512221 2.952789 6.259548 4.608688 2.947388 3.754413 2.845604 4.256596 3.113759 2.238887 4.772377 3.657799 1.100864 4.836182 4.791419 4.903123 4.115508 2.589639 3.120237 2.565436 4.549807 3.173238 4.519147 1.822210 0.000000 6.821975 6.167179 3.048462 2.468388 6.882063 6.252545 7.397686 7.824627 7.619124 5.987892 4.078531 3.542399 5.178533 4.717833 2.185469 4.980573 4.842027 1.100481 4.345510 3.838295 5.769619 5.970381 4.469964 5.792310 2.454759 4.864293 4.503631 4.030660 5.529869 0.000000 5.268258 5.084012 3.848216 2.410734 5.376318 5.202887 6.085746 6.136786 6.376231 5.337117 2.745422 2.819873 3.671132 3.499526 2.173734 3.392481 3.451212 1.103788 3.841557 3.144036 4.458040 4.357852 3.647353 4.555637 2.523457 3.137928 3.171683 2.734933 3.934946 1.796794 0.000000 6.732461 7.733705 1.388799 3.026667 7.424515 8.547260 6.567126 7.892224 8.858526 7.392229 4.306909 2.884305 5.078384 5.298343 2.455077 5.256035 6.306630 3.086982 3.069018 2.569109 4.951583 6.120992 4.987879 5.980680 3.340799 5.845025 4.511762 6.043758 6.971429 3.500052 4.061703 0.000000 6.495413 8.198312 3.116287 1.385358 6.539065 8.499561 6.524397 7.865321 9.458143 8.128446 4.920380 3.978687 5.538496 6.074997 3.193963 5.041381 6.577647 2.468743 4.730806 3.540413 5.749496 6.573166 5.997926 6.972818 4.110560 5.306599 4.109162 6.009558 7.072210 2.603147 3.351180 2.475536 0.000000 2.376392 8.808076 8.955958 6.073117 1.000208 8.893320 3.028399 3.156257 9.070744 9.949465 6.111182 6.830063 4.978312 7.165192 7.601709 3.672341 7.062644 6.957170 7.679393 6.253972 5.274140 5.103540 8.117770 7.404901 8.322998 3.609230 3.854626 7.151506 6.382442 7.831727 6.362798 8.235813 7.330612 0.000000 8.656507 2.379567 8.630094 8.570720 8.924916 1.000153 10.061842 8.268641 3.027407 3.167985 6.089787 7.132604 6.830362 4.986118 6.991659 7.328091 3.668563 6.985727 7.492521 8.040723 7.785154 6.365802 5.092678 5.324166 6.237559 6.657253 8.025193 3.605177 3.830031 7.127205 6.168184 9.445173 9.440115 9.775739 0.000000 C7H17NO6S4 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 0 322.33799999999997 AuxInfo=1/0/N:13,14,16,17,12,18,15,11,5,7,8,6,9,10,4,3,1,2/E:(1,2)(3,4)(9,12)(10,11,13,14)(17,18)/CRV:10.1,11.1,13.1,14.1/rA:35SSSSOOO1O1O1O1NCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s1;s2;s2;;s11;s11;s11;s3s12;s1s13;s2s14;s4s15;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s17;s18;s18;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2331952 0.1643653 0.1104763 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= 12561 NPrTT= 59765 LenC2= 10297 LenP2D= 30372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.49D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2372.64621704898 -2372.96445802985 -0.318240980873 -2372.41667886134 0.547779168507 -2372.17310985851 0.243569002838 -2373.61887822529 -1.445768366787 -2373.52907962327 0.089798602027 -2373.63947005392 -0.110390430653 -2373.66718003671 -0.027709982793 -2373.66772307174 -0.000543035032 -2373.66793475868 -0.000211686941 -2373.66807106478 -0.000136306096 -2373.66807880641 -0.000007741628 -2373.66833212721 -0.000253320804 -2373.66832412276 0.000008004448 -2373.66833312232 -0.000008999556 -2373.66833283881 0.000000283513 -2373.66833315381 -0.000000314999 -2373.66833321593 -0.000000062121 -2373.66833321923 -0.000000003304 -2373.66833321926 -0.000000000032 -2373.66833321932 -0.000000000062 -2373.66833321947 -0.000000000148 -2373.66833322 22 2.365913608170e+03 -9.587110263936e+03 2.860149772907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203524 IEndB= 203524 NGot= 402653184 MDV= 402527063 LenX= 402527063 LenY= 402466106 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 4.58D+02 9.52D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 5.00D+02 5.38D+00. 105 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.73D+00 2.00D-01. 105 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.61D-03 3.55D-03. 87 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 3.19D-07 8.25D-05. 11 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.01D-11 3.91D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.42D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 521 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.681 -2.932 209.372 -0.976 -10.553 157.189 421.314 -24.103 440.589 -2.320 -17.408 367.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3211.100S 2017-11-12T07:43:41.000+01:00 -88.32883 -88.32527 -88.10598 -88.10469 -18.81784 -18.81432 -18.79904 -18.79843 -18.79490 -18.79432 -14.05030 -9.98566 -9.98119 -9.97973 -9.97941 -9.97449 -9.96593 -9.95936 -7.91966 -7.91608 -7.70795 -7.70658 -5.93929 -5.93862 -5.93644 -5.93569 -5.93506 -5.93287 -5.73102 -5.72967 -5.72648 -5.72531 -5.71673 -5.71519 -1.01472 -1.01107 -0.93347 -0.93002 -0.91256 -0.90838 -0.89612 -0.78701 -0.77363 -0.74934 -0.71443 -0.67812 -0.67609 -0.64276 -0.61678 -0.59250 -0.57461 -0.54533 -0.50718 -0.49981 -0.48780 -0.48064 -0.47699 -0.46579 -0.45692 -0.44869 -0.44325 -0.42596 -0.42111 -0.41888 -0.41264 -0.40243 -0.39483 -0.38463 -0.38066 -0.37064 -0.36861 -0.36418 -0.36045 -0.34660 -0.31285 -0.30895 -0.29996 -0.29631 -0.29072 -0.28692 -0.27602 -0.27268 -0.27062 -0.26849 -0.26051 -0.25654 -0.23390 -0.23050 -0.21887 -0.13876 -0.13439 -0.07919 -0.07403 -0.03640 -0.03308 -0.02606 -0.01725 -0.01491 -0.00039 0.00198 0.00783 0.03098 0.03593 0.04789 0.05515 0.05571 0.07127 0.08520 0.08946 0.09284 0.09594 0.11348 0.11696 0.12848 0.13181 0.14450 0.15440 0.15563 0.16013 0.17209 0.18340 0.19136 0.19852 0.22424 0.23825 0.24425 0.26026 0.28012 0.28437 0.29867 0.30141 0.32512 0.32726 0.34155 0.35942 0.37699 0.38062 0.38664 0.39315 0.40425 0.41750 0.43582 0.44487 0.45592 0.46211 0.46547 0.47477 0.48280 0.49069 0.50009 0.53130 0.53617 0.54205 0.55442 0.57309 0.57679 0.58562 0.59070 0.59241 0.59831 0.61241 0.61375 0.62223 0.66771 0.67076 0.69122 0.70037 0.71769 0.71995 0.73336 0.73902 0.74192 0.75582 0.76344 0.78368 0.78839 0.80254 0.81085 0.81466 0.83444 0.84276 0.85274 0.88771 0.89466 0.91125 0.92320 0.93291 0.95036 0.95690 0.97706 0.98837 1.00238 1.01811 1.06088 1.07643 1.08755 1.09959 1.12927 1.13852 1.16987 1.17375 1.22797 1.23852 1.28193 1.29215 1.33627 1.34023 1.36028 1.38317 1.46019 1.57111 1.58084 5.02761 5.03526 5.03557 5.03976 5.05158 5.05653 5.09654 5.10898 5.11223 5.12753 5.15992 5.18436 7.19377 7.22161 7.31850 7.34650 22.44089 22.46741 22.48270 22.54663 22.58994 22.59325 22.60784 31.47849 41.34327 41.34681 41.38380 41.38756 41.42239 41.42722 191.40481 191.43944 191.54634 191.57216 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 S S S S O O O O O O N C C C C C C C H H H H H H H H H H H H H H H H H 1.038083 1.039097 0.027407 -0.036845 -0.569839 -0.572485 -0.509828 -0.517216 -0.505611 -0.517966 -0.105797 -0.326516 -0.343353 -0.355311 -0.482174 -0.591000 -0.582057 -0.666574 0.255879 0.238250 0.252781 0.260312 0.262470 0.255528 0.289887 0.294190 0.313968 0.295152 0.297208 0.300432 0.279101 0.098407 0.117204 0.383133 0.384084 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S S O O O O O O N C C C C C C C 1.038083 1.039097 0.125814 0.080359 -0.186706 -0.188400 -0.509828 -0.517216 -0.505611 -0.517966 -0.105797 0.167613 0.169740 0.162687 -0.192287 0.017157 0.010302 -0.087042 0.00000 -2.27182286e-01 1.13886816e+00 8.90551974e-01 2.34681170e+02 -2.93164363e+00 2.09372051e+02 -9.76349545e-01 -1.05533778e+01 1.57188955e+02 -14.6328 -6.1394 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