Gaussian 09 GINC-KIMIK2076 CBGUSER 000213310 EM64L-G09RevD.01 17-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 270.24169999999987 0 1 AuxInfo=1/0/N:9,10,19,20,15,14,17,12,11,18,16,8,6,7,13,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,15.3,18.1/rA:43SOO1NCC3CC3CCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s6s7;s5;s5;s6;s8;s2s3s7;s11;s12s14;s2;s16;s4s17;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25273.inp" -scrdir="/scratch/" chk=000213310.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 000213310 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 14 14 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 5 7 13 16 13 18 19 20 6 9 10 8 11 8 13 21 12 22 23 24 25 26 27 14 28 15 29 15 30 31 17 32 33 18 34 35 36 37 38 39 40 41 42 43 1.869 1.8222 1.3773 1.4616 1.2052 1.5008 1.4932 1.4936 1.5115 1.5162 1.516 1.4123 1.3947 1.4979 1.5104 1.1187 1.3946 1.1073 1.0968 1.0967 1.0982 1.0995 1.0986 1.4015 1.0885 1.4011 1.0887 1.3967 1.0891 1.0891 1.5241 1.1048 1.1044 1.5373 1.1115 1.1081 1.1105 1.1126 1.102 1.0995 1.1021 1.1022 1.0992 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 13 18 18 19 1 1 1 6 6 9 5 5 8 1 1 1 8 8 13 6 6 7 5 5 5 22 22 23 5 5 5 25 25 26 6 6 14 8 8 15 2 2 3 11 11 15 12 12 14 2 2 2 17 17 32 16 16 16 18 18 34 4 4 4 17 17 36 4 4 4 38 38 39 4 4 4 41 41 42 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 16 19 20 20 6 9 10 9 10 10 8 11 11 8 13 21 13 21 21 7 12 12 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 15 29 29 3 7 7 15 30 30 14 31 31 17 32 33 32 33 33 18 34 35 34 35 35 17 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 95.8219 118.1162 111.0878 110.5104 110.1753 102.5941 107.868 106.2987 111.6229 113.8695 113.6416 116.4789 123.8575 119.6591 104.7307 105.3843 109.9962 112.264 112.6295 111.3548 115.8529 120.6955 123.4509 111.555 111.6186 112.3931 106.7851 106.6234 107.5409 111.2978 112.0884 112.1091 107.1375 106.7286 107.163 119.6518 120.2972 120.0508 119.2182 120.5391 120.2423 122.5661 107.4486 129.9786 120.4548 119.6132 119.932 120.32 119.6437 120.0362 108.1546 109.3278 101.526 112.9483 113.4754 110.7029 110.9193 110.3207 109.9854 109.5884 110.8211 105.0526 108.5713 113.1321 108.8213 110.4941 109.109 106.6295 108.7469 115.0182 109.1428 108.3539 106.9915 108.2963 108.9127 115.1201 108.9001 108.6 106.7571 108.2333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 16 16 13 13 13 19 19 19 20 20 20 18 18 18 20 20 20 18 18 18 19 19 19 1 1 9 9 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 11 11 5 5 8 8 1 1 13 13 21 21 1 1 8 8 21 21 6 6 7 7 6 6 28 28 8 8 29 29 11 11 30 30 2 2 2 32 32 32 33 33 33 16 16 16 34 34 34 35 35 35 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 5 5 5 7 7 7 13 13 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 8 8 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 6 9 10 8 13 21 3 7 17 32 33 17 36 37 17 36 37 38 39 40 38 39 40 41 42 43 41 42 43 8 11 8 11 8 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 7 12 7 12 14 28 14 28 6 12 6 12 6 12 2 3 2 3 2 3 15 29 15 29 15 30 15 30 14 31 14 31 12 31 12 31 18 34 35 18 34 35 18 34 35 4 36 37 4 36 37 4 36 37 18.9066 -99.046 138.7294 -18.8526 99.7448 -140.1207 -0.5194 -179.6669 -90.9667 32.3896 149.3819 -80.0652 42.9707 161.2902 157.3242 -79.6399 38.6796 174.538 -63.7702 58.1483 -62.658 59.0338 -179.0477 -62.0515 60.1585 -178.1199 174.8064 -62.9836 58.738 -14.3065 166.479 100.955 -78.2595 -128.7202 52.0653 57.0207 176.3967 -62.6779 -54.9555 64.4205 -174.6541 174.6018 -66.0222 54.9031 177.6894 -62.3422 58.2287 -70.1128 49.8556 170.4265 59.2025 179.1709 -60.2582 0.7878 -179.5143 -179.9628 -0.265 179.4927 -0.3831 0.3018 -179.574 13.6617 -166.0269 -100.1695 80.1419 133.1781 -46.5105 115.9041 -63.1583 -130.6666 50.271 -3.3309 177.6067 0.0671 179.8428 179.7413 -0.4831 -0.1463 179.9569 179.7298 -0.167 0.0912 179.9418 -179.6851 0.1655 -0.0524 -179.9024 179.8441 -0.0059 -171.3942 66.985 -48.4423 67.4688 -54.152 -169.5793 -59.5758 178.8034 63.3761 -178.7588 56.6294 -60.296 -56.7098 178.6784 61.753 58.7733 -65.8385 177.2361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 258 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 43 43 43 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= 14535 NPrTT= 72119 LenC2= 12231 LenP2D= 37785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.79D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00275 0.00343 0.00450 0.00455 0.00543 0.00553 0.00565 0.00807 0.00841 0.01171 0.01544 0.01620 0.01960 0.01996 0.02093 0.02102 0.02105 0.02121 0.02125 0.02148 0.03741 0.04323 0.04343 0.04677 0.04864 0.05085 0.05271 0.05382 0.05576 0.05627 0.05703 0.05779 0.05785 0.05845 0.06812 0.06872 0.07209 0.07292 0.07830 0.08065 0.08578 0.09302 0.09345 0.11631 0.11960 0.12836 0.13170 0.13732 0.14304 0.14729 0.15962 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16021 0.16033 0.16041 0.16059 0.16120 0.16417 0.17782 0.19144 0.19389 0.20048 0.21140 0.21806 0.22001 0.22431 0.22678 0.23567 0.24623 0.24653 0.24926 0.25467 0.27332 0.29060 0.29671 0.29895 0.30131 0.30856 0.31186 0.31677 0.31735 0.32350 0.32440 0.32525 0.32741 0.32848 0.32956 0.33156 0.33193 0.33280 0.33405 0.33458 0.33480 0.33606 0.33753 0.33763 0.33793 0.33903 0.33950 0.34093 0.34276 0.34850 0.34917 0.34946 0.34982 0.35494 0.37884 0.39725 0.41802 0.44528 0.45726 0.46027 0.46895 0.49010 0.98319 RFO step: Lambda=-5.95517998D-08. 1 2 3 0.00263707 0.00000256 0.00000000 0.00000116 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.67521 3.60333 2.64201 2.82554 2.36462 2.79981 2.79103 2.79344 2.89050 2.92504 2.91661 2.67488 2.67201 2.87126 2.88883 2.08142 2.66916 2.08365 2.09369 2.08720 2.09155 2.08375 2.08806 2.67068 2.07110 2.66980 2.07173 2.67357 2.07057 2.07012 2.89977 2.08808 2.08420 2.91905 2.08732 2.08929 2.12475 2.09348 2.08706 2.11871 2.08422 2.08737 2.11764 2.08760 1.62064 2.03114 1.97828 1.94995 1.94779 1.80499 1.91138 1.86860 1.94025 1.98018 1.95041 2.04651 2.15101 2.08520 1.83840 1.90323 1.87067 1.97393 1.97120 1.90176 2.03084 2.10482 2.14745 1.93418 1.91726 1.92849 1.89433 1.89838 1.89027 1.92228 1.94186 1.93112 1.89653 1.87514 1.89524 2.09570 2.09737 2.09010 2.08992 2.09629 2.09697 2.16087 1.91157 2.21058 2.09817 2.09193 2.09308 2.09253 2.09522 2.09543 1.92628 1.89519 1.81179 1.94313 1.95567 1.92672 1.93494 1.91768 1.89483 1.89531 1.93505 1.88544 1.97147 1.94681 1.87240 1.90974 1.89542 1.86384 1.90757 1.97344 1.92952 1.88506 1.87803 1.88735 1.91470 1.98101 1.91263 1.88592 1.88418 1.88274 0.33412 -1.73552 2.43000 -0.33288 1.79063 -2.43634 0.00720 -3.11551 -1.56718 0.56724 2.61740 -1.18460 0.97510 3.01050 2.87980 -1.24369 0.79170 3.12291 -1.05998 1.05889 -0.94035 1.15994 -3.00438 -0.99870 1.11280 -3.06445 3.04931 -1.12237 0.98356 -0.26240 2.91228 1.78711 -1.32139 -2.28028 0.89440 1.03091 3.12404 -1.07463 -0.95276 1.14037 -3.05831 3.09843 -1.09162 0.99289 3.11539 -1.06365 1.04480 -1.18790 0.91624 3.02470 1.02256 3.12670 -1.04803 0.01457 -3.11430 3.12437 -0.00449 3.11685 -0.03146 0.00905 -3.13926 0.24880 -2.90586 -1.82814 1.30039 2.28486 -0.86980 1.76006 -1.36197 -2.48405 0.67711 -0.27646 2.88470 -0.00273 3.14105 -3.13072 0.01306 -0.00643 3.13309 -3.14133 -0.00181 0.00539 -3.13345 -3.13838 0.00597 -0.00084 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0.00006 0.00019 -0.00013 -0.00009 -0.00006 0.00013 0.00005 0.00003 -0.00009 -0.00004 -0.00009 0.00007 0.00019 0.00027 0.00019 0.00048 0.00037 -0.00011 -0.00017 -0.00068 -0.00068 -0.00067 0.00076 0.00073 0.00072 0.00037 0.00034 0.00034 0.00019 0.00008 0.00018 0.00059 0.00047 0.00058 0.00075 0.00076 0.00070 0.00030 0.00031 0.00025 -0.00037 -0.00021 -0.00047 -0.00031 -0.00035 -0.00018 0.00012 0.00004 0.00009 0.00023 0.00015 0.00021 -0.00001 -0.00009 -0.00004 -0.00037 -0.00036 -0.00036 -0.00036 -0.00035 -0.00035 -0.00027 -0.00026 -0.00026 0.00056 0.00028 0.00041 0.00013 -0.00027 -0.00030 -0.00010 -0.00014 -0.00045 -0.00016 -0.00045 -0.00016 -0.00076 -0.00047 -0.00109 -0.00115 -0.00104 -0.00109 -0.00079 -0.00085 -0.00004 0.00000 -0.00034 -0.00030 -0.00001 0.00002 0.00003 0.00006 -0.00007 -0.00011 -0.00011 -0.00015 0.00010 0.00014 0.00006 0.00010 -0.00023 -0.00029 -0.00015 -0.00020 -0.00027 -0.00013 -0.00030 -0.00036 -0.00022 0.00052 0.00047 0.00059 0.00055 0.00050 0.00063 0.00047 0.00041 0.00054 0.00010 0.00029 0.00007 -0.00010 0.00002 -0.00018 0.00006 -0.00007 -0.00008 0.00012 0.00001 -0.00001 0.00001 -0.00011 -0.00025 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00019 0.00008 0.00009 -0.00002 0.00000 -0.00009 -0.00011 0.00025 -0.00005 0.00002 -0.00002 0.00000 -0.00001 -0.00022 -0.00029 0.00044 0.00000 0.00002 0.00008 -0.00001 -0.00007 0.00001 -0.00012 -0.00002 -0.00002 0.00008 0.00007 -0.00006 -0.00004 -0.00004 0.00009 0.00000 0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00015 0.00004 0.00011 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00008 0.00000 0.00001 0.00005 0.00003 -0.00001 0.00005 0.00000 -0.00002 0.00001 0.00002 -0.00005 0.00004 0.00001 0.00002 -0.00005 0.00002 -0.00004 0.00003 0.00003 0.00016 -0.00011 -0.00006 -0.00006 0.00013 0.00002 0.00001 -0.00007 0.00000 -0.00009 0.00006 0.00020 0.00030 0.00026 0.00065 0.00040 0.00012 0.00020 -0.00103 -0.00102 -0.00102 0.00077 0.00074 0.00072 0.00042 0.00039 0.00036 -0.00004 -0.00014 -0.00008 0.00031 0.00021 0.00027 0.00084 0.00085 0.00075 0.00043 0.00045 0.00035 -0.00044 -0.00023 -0.00050 -0.00028 -0.00044 -0.00023 0.00009 0.00000 0.00000 0.00018 0.00008 0.00008 -0.00004 -0.00014 -0.00014 -0.00045 -0.00040 -0.00039 -0.00039 -0.00035 -0.00033 -0.00037 -0.00033 -0.00031 0.00068 0.00033 0.00048 0.00013 -0.00032 -0.00035 -0.00011 -0.00014 -0.00056 -0.00020 -0.00052 -0.00016 -0.00090 -0.00055 -0.00252 -0.00243 -0.00241 -0.00232 -0.00206 -0.00198 -0.00003 0.00000 -0.00041 -0.00038 -0.00001 0.00001 0.00002 0.00004 -0.00009 -0.00009 -0.00011 -0.00012 0.00011 0.00011 0.00009 0.00009 0.00033 0.00029 0.00037 0.00035 0.00032 0.00040 0.00031 0.00027 0.00035 0.00068 0.00067 0.00074 0.00071 0.00070 0.00077 0.00066 0.00066 0.00072 3.67531 3.60362 2.64207 2.82544 2.36464 2.79963 2.79108 2.79337 2.89041 2.92516 2.91662 2.67487 2.67202 2.87115 2.88858 2.08144 2.66916 2.08363 2.09368 2.08719 2.09153 2.08373 2.08804 2.67064 2.07108 2.66976 2.07172 2.67357 2.07057 2.07011 2.89982 2.08808 2.08420 2.91903 2.08731 2.08929 2.12476 2.09351 2.08705 2.11874 2.08421 2.08738 2.11767 2.08760 1.62060 2.03111 1.97847 1.95003 1.94788 1.80497 1.91138 1.86851 1.94015 1.98044 1.95036 2.04653 2.15099 2.08520 1.83839 1.90300 1.87038 1.97437 1.97120 1.90178 2.03093 2.10481 2.14738 1.93418 1.91715 1.92848 1.89431 1.89846 1.89034 1.92222 1.94182 1.93108 1.89662 1.87514 1.89529 2.09569 2.09736 2.09011 2.08992 2.09629 2.09697 2.16072 1.91160 2.21069 2.09818 2.09194 2.09306 2.09253 2.09524 2.09541 1.92620 1.89519 1.81180 1.94318 1.95569 1.92672 1.93498 1.91767 1.89481 1.89531 1.93507 1.88539 1.97151 1.94683 1.87242 1.90969 1.89543 1.86380 1.90760 1.97347 1.92968 1.88495 1.87797 1.88728 1.91483 1.98103 1.91263 1.88585 1.88418 1.88265 0.33418 -1.73532 2.43030 -0.33263 1.79128 -2.43594 0.00732 -3.11531 -1.56821 0.56621 2.61638 -1.18382 0.97584 3.01121 2.88021 -1.24331 0.79207 3.12287 -1.06012 1.05880 -0.94004 1.16015 -3.00411 -0.99787 1.11365 -3.06370 3.04975 -1.12192 0.98392 -0.26284 2.91205 1.78661 -1.32168 -2.28073 0.89416 1.03101 3.12404 -1.07463 -0.95258 1.14045 -3.05823 3.09839 -1.09176 0.99275 3.11494 -1.06406 1.04441 -1.18829 0.91590 3.02436 1.02219 3.12637 -1.04835 0.01525 -3.11397 3.12485 -0.00436 3.11653 -0.03181 0.00894 -3.13940 0.24825 -2.90605 -1.82866 1.30023 2.28396 -0.87035 1.75754 -1.36441 -2.48646 0.67478 -0.27852 2.88272 -0.00276 3.14104 -3.13112 0.01268 -0.00644 3.13311 -3.14131 -0.00176 0.00530 -3.13354 -3.13850 0.00585 -0.00073 3.13811 -3.14027 -0.00143 -3.08058 1.10747 -0.95091 1.09665 -0.99848 -3.05686 -1.07077 3.11728 1.05890 -3.05134 1.05185 -0.97650 -0.94292 -3.12291 1.13193 1.12587 -1.05412 -3.08247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.009201 0.002637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.292992e-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 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 14 14 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 5 7 13 16 13 18 19 20 6 9 10 8 11 8 13 21 12 22 23 24 25 26 27 14 28 15 29 15 30 31 17 32 33 18 34 35 36 37 38 39 40 41 42 43 1.9448 1.9068 1.3981 1.4952 1.2513 1.4816 1.4769 1.4782 1.5296 1.5479 1.5434 1.4155 1.414 1.5194 1.5287 1.1014 1.4125 1.1026 1.1079 1.1045 1.1068 1.1027 1.105 1.4133 1.096 1.4128 1.0963 1.4148 1.0957 1.0955 1.5345 1.105 1.1029 1.5447 1.1046 1.1056 1.1244 1.1078 1.1044 1.1212 1.1029 1.1046 1.1206 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 13 18 18 19 1 1 1 6 6 9 5 5 8 1 1 1 8 8 13 6 6 7 5 5 5 22 22 23 5 5 5 25 25 26 6 6 14 8 8 15 2 2 3 11 11 15 12 12 14 2 2 2 17 17 32 16 16 16 18 18 34 4 4 4 17 17 36 4 4 4 38 38 39 4 4 4 41 41 42 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 7 16 19 20 20 6 9 10 9 10 10 8 11 11 8 13 21 13 21 21 7 12 12 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 15 29 29 3 7 7 15 30 30 14 31 31 17 32 33 32 33 33 18 34 35 34 35 35 17 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 92.8558 116.3759 113.3469 111.7239 111.6002 103.4182 109.5139 107.0626 111.1684 113.4562 111.7502 117.2563 123.2439 119.473 105.3325 109.0468 107.1812 113.0981 112.9412 108.963 116.3588 120.5972 123.0398 110.8202 109.8511 110.4946 108.5369 108.769 108.3044 110.1383 111.2604 110.6447 108.6631 107.4377 108.589 120.0745 120.1706 119.7538 119.7435 120.1086 120.1477 123.8086 109.5248 126.6567 120.2163 119.859 119.9246 119.8932 120.0475 120.0592 110.3677 108.5865 103.808 111.3333 112.0514 110.393 110.8637 109.8748 108.566 108.593 110.8702 108.0277 112.9571 111.5442 107.2804 109.42 108.5993 106.7902 109.2957 113.0696 110.5533 108.0058 107.6031 108.137 109.7045 113.5036 109.5855 108.0551 107.9557 107.8728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 16 16 13 13 13 19 19 19 20 20 20 18 18 18 20 20 20 18 18 18 19 19 19 1 1 9 9 10 10 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 5 5 11 11 5 5 8 8 1 1 13 13 21 21 1 1 8 8 21 21 6 6 7 7 6 6 28 28 8 8 29 29 11 11 30 30 2 2 2 32 32 32 33 33 33 16 16 16 34 34 34 35 35 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 5 5 5 7 7 7 13 13 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 8 8 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 6 9 10 8 13 21 3 7 17 32 33 17 36 37 17 36 37 38 39 40 38 39 40 41 42 43 41 42 43 8 11 8 11 8 11 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 7 12 7 12 14 28 14 28 6 12 6 12 6 12 2 3 2 3 2 3 15 29 15 29 15 30 15 30 14 31 14 31 12 31 12 31 18 34 35 18 34 35 18 34 35 4 36 37 4 36 37 4 36 19.1438 -99.4381 139.2286 -19.0729 102.5955 -139.5918 0.4124 -178.5055 -89.793 32.5002 149.966 -67.8724 55.869 172.4887 165.0001 -71.2584 45.3612 178.9298 -60.7326 60.6697 -53.8779 66.4597 -172.1381 -57.2214 63.7589 -175.5801 174.7128 -64.307 56.354 -15.0346 166.8613 102.3939 -75.7102 -130.6507 51.2452 59.0671 178.9945 -61.5719 -54.5891 65.3383 -175.228 177.5272 -62.5454 56.8882 178.499 -60.9428 59.8627 -68.0614 52.4968 173.3023 58.5883 179.1465 -60.0479 0.8347 -178.4361 179.0134 -0.2574 178.5825 -1.8025 0.5184 -179.8666 14.2555 -166.4932 -104.7446 74.5067 130.9128 -49.8359 100.8438 -78.0354 -142.3253 38.7954 -15.8398 165.281 -0.1562 179.9686 -179.3768 0.748 -0.3685 179.5131 -179.985 -0.1035 0.3088 -179.5333 -179.8161 0.3418 -0.0479 179.7942 -179.9294 -0.0873 -176.523 63.4367 -54.5043 62.8132 -57.2271 -175.168 -61.3683 178.5914 60.6504 -174.868 60.2282 -55.9914 -54.0661 -178.9699 64.8105 64.4695 -60.4343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 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0.19436 1.17429 0.81431 0.73495 0.68718 0.92905 0.94216 0.80879 0.20437 0.22959 0.10544 1.17430 0.81431 0.73556 0.68074 0.85953 0.93801 0.88008 0.15402 0.22184 0.17166 0.49923 0.18545 0.50265 0.20325 0.51409 0.27913 0.51313 0.25722 0.51321 0.27685 0.50999 0.24373 0.51162 0.25428 0.51938 0.23490 0.51884 0.22841 0.51897 0.24960 0.51884 0.24872 0.51000 0.25847 0.51561 0.26358 0.50734 0.24317 0.51275 0.27472 0.51516 0.29740 0.51351 0.27118 0.51415 0.25618 0.51578 0.28709 0.51590 0.25948 0.51463 0.25301 0.51657 0.28721 0.51423 0.26181 -1.5239 -0.9392 -0.9461 2.0248 -102.3305 -129.5847 -128.0061 -7.0381 3.9987 4.2543 17.6433 -9.6109 -8.0324 -7.0381 3.9987 4.2543 -36.1209 -177.3448 13.8816 7.7561 -53.2712 30.8238 -5.0644 -55.4595 0.0648 2.8793 -8766.9400 -1946.3283 -925.2799 -432.3472 170.7060 -524.6733 -143.0597 107.1723 -193.7142 -1837.9977 -1741.9271 -460.1065 -31.8836 38.4598 -137.4437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:9,10,19,20,15,14,17,12,11,18,16,8,6,7,13,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,15.3,18.1/rA:43SOO1NCC3CC3CCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s6s7;s5;s5;s6;s8;s2s3s7;s11;s12s14;s2;s16;s4s17;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.568437 0.000000 3.450316 2.338216 0.000000 8.414010 5.009546 5.506388 0.000000 1.944837 4.847032 3.784061 9.196731 0.000000 2.739099 4.724789 3.627559 8.709080 1.529585 0.000000 1.906798 2.391692 2.487313 6.975995 2.790662 2.494385 0.000000 2.734341 3.650138 3.003573 7.587561 2.515221 1.415483 1.519405 0.000000 2.861713 5.175941 3.563119 9.050121 1.547866 2.538788 3.633771 3.454923 0.000000 2.815310 6.177607 5.315802 10.701961 1.543404 2.569265 4.034038 3.702104 2.559005 0.000000 4.114612 5.968890 4.669259 9.525736 2.590411 1.413968 3.805349 2.443845 3.292407 3.134945 0.000000 4.101554 4.195465 3.679711 7.364898 3.830018 2.456404 2.577561 1.412457 4.670399 4.899369 2.830161 0.000000 2.806300 1.398089 1.251304 5.665302 3.653501 3.470293 1.528702 2.543217 3.909906 5.092874 4.689597 3.292015 0.000000 5.124283 6.318425 5.132035 9.353005 3.876362 2.449372 4.336367 2.818665 4.550155 4.481318 1.413261 2.447449 5.135188 0.000000 5.121333 5.561991 4.714884 8.322087 4.361673 2.833867 3.860802 2.443577 5.119683 5.214174 2.451833 1.412800 4.562441 1.414794 0.000000 4.817540 1.495213 2.774861 3.864944 5.995055 5.927723 3.788239 4.917110 6.012810 7.393038 7.107656 5.345511 2.459208 7.412941 6.633927 0.000000 5.943426 2.487453 3.406565 2.523193 6.897010 6.520026 4.547931 5.371439 6.930376 8.355471 7.518879 5.406724 3.263415 7.546897 6.582689 1.534491 0.000000 7.266244 3.856620 4.549344 1.481594 8.208338 7.915292 6.012802 6.838814 8.053324 9.687375 8.886480 6.871714 4.633663 8.915323 7.977376 2.535566 1.544692 0.000000 8.929351 5.430037 6.329680 1.476948 9.822530 9.219043 7.363851 7.969570 9.884457 11.278816 10.022827 7.587130 6.242455 9.724735 8.552769 4.502440 3.087810 2.472020 0.000000 9.588864 6.254407 6.563443 1.478226 10.330425 9.923197 8.265584 8.882976 10.021983 11.851495 10.719218 8.708438 6.873635 10.579187 9.613387 4.961370 3.821725 2.449807 2.444171 0.000000 2.467761 2.391904 3.324404 7.018412 3.663003 3.311263 1.101442 2.196908 4.666714 4.686710 4.535419 2.876392 2.155090 4.899144 4.227714 3.882813 4.572905 6.077735 7.198010 8.378569 0.000000 3.030733 4.494929 2.612465 8.030038 2.196568 2.757501 3.339147 3.287186 1.102619 3.518224 3.597266 4.398438 3.209139 4.634780 4.970517 5.163071 6.006085 7.060840 8.926025 8.961716 4.428226 0.000000 3.858816 6.111130 4.299842 9.694972 2.188175 2.830696 4.477859 3.969441 1.107933 2.827293 3.085819 5.002365 4.779488 4.332715 5.151822 6.913167 7.703010 8.800546 10.557833 10.632525 5.517005 1.794446 0.000000 3.050113 5.561178 4.140104 9.540201 2.193844 3.497270 4.243036 4.351050 1.104501 2.790614 4.305401 5.647769 4.444969 5.611878 6.180449 6.313709 7.398180 8.434412 10.424584 10.444183 5.205732 1.794264 1.793347 0.000000 3.824238 7.015676 5.880224 11.309753 2.187089 2.894281 4.839579 4.228838 2.798155 1.106800 2.960150 5.269103 5.826479 4.312017 5.301768 8.181709 9.056284 10.367478 11.930915 12.429652 5.561335 3.820533 2.613307 3.114321 0.000000 2.996085 6.320619 5.789761 10.975622 2.198226 2.789689 4.067715 3.715118 3.523029 1.102671 3.310283 4.791801 5.355241 4.479166 5.106893 7.657406 8.577046 9.985828 11.417291 12.204491 4.488349 4.368907 3.829768 3.813213 1.794987 0.000000 2.977187 6.484743 5.720702 11.114362 2.192160 3.518658 4.569078 4.537990 2.816822 1.104953 4.196084 5.828105 5.503141 5.562338 6.256225 7.626921 8.736875 9.999358 11.743913 12.209270 5.192334 3.815838 3.202001 2.595443 1.782945 1.792652 0.000000 4.618632 6.853054 5.416992 10.450389 2.823080 2.181318 4.675124 3.440010 3.307084 2.946615 1.095981 3.926123 5.536996 2.176199 3.442542 7.961117 8.452929 9.778420 11.018091 11.591886 5.447444 3.847637 2.802622 4.209960 2.395550 3.263518 3.953679 0.000000 4.589275 3.859088 3.822637 6.660787 4.694514 3.448610 2.809757 2.179567 5.508154 5.812586 3.926467 1.096312 3.285302 3.442348 2.180294 4.933298 4.788057 6.259413 6.724530 8.059600 2.792935 5.108908 5.942102 6.429794 6.278397 5.648819 6.677419 5.022432 0.000000 6.151669 7.386559 6.113648 10.170260 4.763886 3.440982 5.431880 3.914361 5.329967 5.180582 2.177102 3.439946 6.197278 1.095701 2.179187 8.439372 8.496715 9.824631 10.534105 11.361856 5.978252 5.471193 4.923718 6.377462 4.811275 5.173693 6.264019 2.502682 4.347495 0.000000 6.146172 6.213576 5.485144 8.432744 5.457004 3.929311 4.751856 3.437359 6.178480 6.279509 3.443900 2.178513 5.342831 2.180434 1.095459 7.197376 6.929742 8.271206 8.542100 9.721103 4.985561 5.970930 6.166320 7.249741 6.326165 6.117883 7.332936 4.345801 2.511923 2.510104 0.000000 4.794241 2.123631 2.418882 4.169795 5.786997 5.873785 4.024663 5.070220 5.530239 7.215422 7.030755 5.640748 2.558629 7.455496 6.841664 1.104963 2.193005 2.822844 5.094643 5.051661 4.385541 4.607769 6.399631 5.750800 7.940051 7.633481 7.380479 7.785801 5.408583 8.456480 7.479087 0.000000 5.217458 2.058942 3.747934 4.225224 6.636707 6.702938 4.407367 5.695639 6.720288 7.936805 7.956082 6.185993 3.271248 8.316597 7.528750 1.102909 2.200422 2.820964 4.707643 5.217455 4.316669 5.949456 7.690389 6.892595 8.806795 8.145962 8.065124 8.795987 5.729616 9.367409 8.098761 1.812916 0.000000 5.868821 2.765588 2.950447 2.721266 6.522906 5.989346 4.345862 4.882749 6.493071 8.025699 6.846771 4.781375 3.065968 6.777606 5.826741 2.174204 1.104561 2.166600 3.409612 4.008628 4.542290 5.529923 7.148380 7.083958 8.619642 8.291052 8.505628 7.778916 4.222707 7.670777 6.130177 2.515189 3.106190 0.000000 6.173013 2.674034 4.067141 2.836560 7.235473 6.746152 4.646957 5.468422 7.486369 8.628166 7.733907 5.349383 3.631677 7.652487 6.556444 2.158093 1.105603 2.196648 2.832706 4.253249 4.420644 6.645158 8.276024 7.997619 9.370797 8.711373 9.058750 8.731361 4.561322 8.602845 6.809950 3.089459 2.527025 1.788374 0.000000 7.592109 4.142894 5.239328 2.163978 8.743870 8.562807 6.468172 7.464895 8.648619 10.167709 9.628786 7.583261 5.152903 9.724289 8.774471 2.783321 2.192082 1.124370 2.736877 2.831638 6.408002 7.704821 9.477015 8.931755 10.926828 10.424276 10.398146 10.522088 6.936939 10.676168 9.099686 3.190328 2.607834 3.097832 2.541231 0.000000 7.267678 4.136601 4.363844 2.097024 8.090332 7.917426 6.188830 6.989519 7.730761 9.585454 8.876302 7.151052 4.703761 9.007865 8.206563 2.729477 2.169088 1.107823 3.397459 2.553957 6.429819 6.695428 8.441159 8.044396 10.216610 10.000905 9.838735 9.687857 6.684184 9.900585 8.576145 2.558989 3.108383 2.515198 3.096471 1.791957 0.000000 9.844898 6.408596 7.130303 2.116401 10.622310 9.920119 8.210309 8.678309 10.664506 12.089231 10.616039 8.160915 7.118723 10.200755 9.001620 5.526134 4.056577 3.416520 1.104425 2.641932 8.064007 9.690726 11.268543 11.259639 12.686610 12.226395 12.608163 11.613417 7.281193 10.934235 8.872022 6.060950 5.794873 4.181024 3.813290 3.753266 4.203723 0.000000 9.308764 5.746631 6.939669 2.176270 10.378544 9.874384 7.842667 8.604013 10.478478 11.800564 10.771470 8.313228 6.740546 10.543894 9.367238 4.757049 3.551064 2.794567 1.121175 2.806141 7.580734 9.544001 11.226034 10.939601 12.522859 11.908164 12.197147 11.770130 7.429793 11.398938 9.400544 5.414055 4.699577 4.141773 3.197584 2.585495 3.750690 1.800641 0.000000 8.276730 4.850361 5.879676 2.131104 9.168599 8.479811 6.620001 7.174393 9.373629 10.585835 9.266490 6.712625 5.648268 8.916468 7.689093 4.192195 2.762283 2.747646 1.102924 3.401134 6.372200 8.473527 10.048838 9.970819 11.245251 10.647274 11.104101 10.295449 5.790447 9.732274 7.652433 4.934341 4.471396 3.018097 2.198197 3.094942 3.767211 1.781279 1.800928 0.000000 9.439497 6.310629 6.284969 2.122817 10.066308 9.742800 8.236488 8.822478 9.600580 11.595409 10.518670 8.748146 6.774408 10.460774 9.612644 4.974593 4.025032 2.679820 3.397658 1.104591 8.487377 8.516483 10.165593 9.979761 12.124216 12.041842 11.914751 11.322450 8.219721 11.227294 9.790621 4.820456 5.322468 4.082654 4.696446 3.199880 2.304084 3.637890 3.823737 4.229786 0.000000 10.035993 6.633927 7.201930 2.182241 10.937069 10.625188 8.803985 9.563003 10.650550 12.433002 11.509649 9.466740 7.413784 11.434002 10.456768 5.265232 4.288849 2.796064 2.795234 1.120609 8.842510 9.609238 11.331140 10.991134 13.074929 12.768274 12.721784 12.386384 8.790092 12.261644 10.601856 5.400419 5.289970 4.715471 4.635976 2.721195 2.947980 3.079625 2.695441 3.828975 1.800878 0.000000 10.416986 7.094269 7.314845 2.121405 11.061535 10.539220 8.992245 9.483128 10.767171 12.591568 11.234365 9.165803 7.649371 10.972008 9.965621 5.891105 4.619639 3.402857 2.666098 1.104713 9.094869 9.701060 11.312612 11.257450 13.122446 12.926984 13.013086 12.119496 8.480658 11.686231 9.959695 6.017504 6.206336 4.656228 4.931776 3.832897 3.572684 2.383052 3.136451 3.645023 1.786862 1.798895 0.000000 0.5828922 0.1277680 0.1149784 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= 240 242 242 242 242 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 72119 LenC2= 12097 LenP2D= 37207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.19D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1225.13994394438 -1225.16761478910 -0.027670844721 -1225.40698840432 -0.239373615223 -1224.54467851806 0.862309886264 -1225.47479441859 -0.930115900533 -1225.55951583255 -0.084721413958 -1225.56103435444 -0.001518521886 -1225.56117101338 -0.000136658944 -1225.56120664155 -0.000035628169 -1225.56121055897 -0.000003917418 -1225.56132920417 -0.000118645198 -1225.56133163744 -0.000002433269 -1225.56133092145 0.000000715991 -1225.56133180052 -0.000000879070 -1225.56133183900 -0.000000038489 -1225.56133183986 -0.000000000852 -1225.56133183993 -0.000000000070 -1225.56133183993 -0.000000000008 -1225.56133183994 -0.000000000003 -1225.56133184 19 1.221256202995e+03 -6.273328958630e+03 2.126644902437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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. -5.99562869e-01 -3.69529194e-01 -3.72226150e-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 36 37 38 39 40 41 42 43 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006888143 0.046481891 -0.005250749 0.000861155 0.009156235 -0.017853296 0.005266665 -0.024224089 0.066286076 -0.015873867 0.012175035 0.001470796 -0.001639710 -0.002192687 -0.002206899 -0.003645804 0.001263694 -0.001790708 -0.006002116 -0.004336097 -0.011031907 0.005908837 -0.002239833 -0.000224543 -0.008140249 -0.007222740 0.018334903 0.015094648 0.001699017 -0.002769539 0.005559910 -0.002532351 0.003982489 -0.005163585 -0.002665621 -0.003058328 -0.011116617 0.013384080 -0.058485698 0.008070705 -0.007397660 0.002073552 -0.005594374 -0.008062145 -0.006720364 -0.003125659 0.004666427 -0.003356111 -0.000151432 -0.002517678 0.002954929 0.006563202 -0.014575117 0.003563524 0.013303623 -0.010470091 0.004862676 0.012208894 -0.011210846 0.000060187 0.000646106 -0.003569087 0.012092692 0.002765490 0.000628429 -0.002668889 0.006436969 -0.004961258 0.002059977 0.002689633 0.005896105 0.000337369 0.003213965 -0.004195237 0.003712915 -0.001545710 -0.000299313 -0.003079745 -0.001457423 0.003737300 0.003131987 0.004486086 -0.000108400 0.002318600 -0.004056825 0.000456535 -0.002806017 0.002549787 -0.003813320 -0.000394144 -0.000693624 -0.003731355 -0.002499979 -0.002123327 -0.001065381 0.000771121 -0.005842083 -0.001749651 0.003729229 -0.003341216 0.004190629 0.001529370 -0.001077833 0.004660109 0.000420479 -0.004003669 0.002387701 -0.003047445 -0.000499784 -0.002619497 -0.003018808 -0.001331854 -0.001600058 -0.000124409 -0.007965600 0.008247833 0.000021350 0.000063840 0.000377840 -0.001387702 0.000487159 0.001310381 0.001629109 -0.007160048 0.008246122 -0.002428642 -0.001512407 -0.001605851 -0.001139408 0.066286076 0.010738956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1225.57988243075 -1225.57998460608 -0.000102175331 -1225.57998229499 0.000002311091 -1225.58013278219 -0.000150487197 -1225.58013146544 0.000001316754 -1225.58013375428 -0.000002288846 -1225.58013513072 -0.000001376439 -1225.58013522707 -0.000000096349 -1225.58013523034 -0.000000003274 -1225.58013523068 -0.000000000337 -1225.58013523065 0.000000000035 -1225.58013523 11 1.220251393355e+03 -6.209084695557e+03 2.095118829524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215232 IEndB= 215232 NGot= 402653184 MDV= 402519363 LenX= 402519363 LenY= 402454406 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 V V V V V V V V V V V V V V V V V V -88.075584 -18.806345 -18.759708 -13.989990 -10.029181 -9.953923 -9.950864 -9.949147 -9.923575 -9.923451 -9.919577 -9.911552 -9.910773 -9.910247 -9.910077 -9.909808 -9.909573 -9.897550 -9.891934 -9.881875 -7.676217 -5.699816 -5.695225 -5.684896 -1.006080 -0.929892 -0.835754 -0.803214 -0.749508 -0.729893 -0.711525 -0.670385 -0.663748 -0.639443 -0.635635 -0.620163 -0.603792 -0.570061 -0.553289 -0.538908 -0.517823 -0.501884 -0.495794 -0.461422 -0.445602 -0.433131 -0.424522 -0.418789 -0.413107 -0.408193 -0.406065 -0.395376 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41.51338 41.56224 191.72095 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74108 1.22729 0.97865 1.00741 1.07570 0.88762 1.79410 1.79410 1.80589 0.21222 0.21252 0.21003 0.63587 0.63283 0.79182 0.49973 0.52434 0.77342 1.13242 0.85925 0.95253 0.90263 0.99003 1.22160 1.19798 0.17538 0.42431 0.40169 1.13253 0.85914 0.97640 0.85207 1.28982 1.04141 1.04645 0.44056 0.34260 0.24465 1.15941 0.83093 0.83363 0.73119 1.02558 1.07906 0.90147 0.20891 0.27195 0.03716 1.17450 0.81389 0.70750 0.79165 0.83100 0.81031 0.87619 0.09861 0.11670 0.08507 1.17441 0.81376 0.75616 0.41271 0.88685 0.88432 0.81094 -0.08229 -0.11829 0.03411 1.17433 0.81395 0.70148 0.92657 0.86341 0.83990 0.91843 0.13140 0.12817 0.32946 1.17438 0.81383 0.75359 0.39207 0.86950 0.88015 0.83908 -0.05920 -0.10462 0.05212 1.17427 0.81424 0.72600 0.68980 0.94174 0.92531 0.83465 0.24348 0.20601 0.10525 1.17426 0.81428 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0.000002898 -0.000019857 -0.000012198 -0.000007539 0.000005186 -0.000003961 -0.000012391 0.000001651 -0.000001466 -0.000002319 -0.000004828 270.24169999999987 AuxInfo=1/0/N:9,10,19,20,15,14,17,12,11,18,16,8,6,7,13,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,15.3,18.1/rA:43SOO1NCC3CC3CCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s6s7;s5;s5;s6;s8;s2s3s7;s11;s12s14;s2;s16;s4s17;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000213310 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:9,10,19,20,15,14,17,12,11,18,16,8,6,7,13,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,15.3,18.1/rA:43SOO1NCC3CC3CCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s6s7;s5;s5;s6;s8;s2s3s7;s11;s12s14;s2;s16;s4s17;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18892.inp" -scrdir="/scratch/" chk=000213310-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213310 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000406 0.000094 0.072083 0.026375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.150972e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1668.1343296492 254 584 254 79 79 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:9,10,19,20,15,14,17,12,11,18,16,8,6,7,13,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,15.3,18.1/rA:43SOO1NCC3CC3CCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s6s7;s5;s5;s6;s8;s2s3s7;s11;s12s14;s2;s16;s4s17;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.568437 0.000000 3.450316 2.338216 0.000000 8.414010 5.009546 5.506388 0.000000 1.944837 4.847033 3.784061 9.196730 0.000000 2.739099 4.724789 3.627559 8.709080 1.529585 0.000000 1.906798 2.391693 2.487314 6.975995 2.790662 2.494385 0.000000 2.734341 3.650138 3.003573 7.587562 2.515220 1.415483 1.519404 0.000000 2.861713 5.175942 3.563119 9.050121 1.547866 2.538788 3.633771 3.454922 0.000000 2.815310 6.177608 5.315802 10.701962 1.543405 2.569265 4.034038 3.702103 2.559005 0.000000 4.114612 5.968890 4.669259 9.525736 2.590411 1.413969 3.805349 2.443845 3.292407 3.134945 0.000000 4.101555 4.195466 3.679711 7.364898 3.830018 2.456405 2.577561 1.412458 4.670399 4.899370 2.830162 0.000000 2.806300 1.398090 1.251303 5.665302 3.653500 3.470292 1.528702 2.543216 3.909906 5.092873 4.689597 3.292015 0.000000 5.124284 6.318426 5.132036 9.353006 3.876362 2.449372 4.336367 2.818666 4.550155 4.481318 1.413262 2.447449 5.135188 0.000000 5.121333 5.561992 4.714884 8.322087 4.361672 2.833867 3.860801 2.443577 5.119683 5.214174 2.451833 1.412799 4.562440 1.414794 0.000000 4.817540 1.495212 2.774861 3.864944 5.995055 5.927723 3.788239 4.917110 6.012810 7.393038 7.107656 5.345511 2.459209 7.412941 6.633926 0.000000 5.943425 2.487452 3.406564 2.523193 6.897010 6.520026 4.547931 5.371439 6.930376 8.355471 7.518879 5.406723 3.263415 7.546897 6.582689 1.534491 0.000000 7.266244 3.856620 4.549344 1.481594 8.208338 7.915292 6.012803 6.838814 8.053325 9.687375 8.886480 6.871715 4.633663 8.915324 7.977376 2.535567 1.544693 0.000000 8.929351 5.430036 6.329679 1.476948 9.822529 9.219042 7.363850 7.969570 9.884456 11.278816 10.022827 7.587130 6.242454 9.724734 8.552769 4.502439 3.087809 2.472019 0.000000 9.588864 6.254406 6.563443 1.478226 10.330425 9.923197 8.265584 8.882976 10.021982 11.851495 10.719218 8.708438 6.873635 10.579187 9.613388 4.961370 3.821725 2.449807 2.444170 0.000000 2.467761 2.391905 3.324404 7.018412 3.663003 3.311263 1.101441 2.196908 4.666713 4.686709 4.535419 2.876392 2.155090 4.899144 4.227714 3.882813 4.572905 6.077736 7.198010 8.378569 0.000000 3.030733 4.494929 2.612466 8.030038 2.196567 2.757501 3.339147 3.287186 1.102619 3.518224 3.597266 4.398439 3.209139 4.634781 4.970517 5.163071 6.006085 7.060841 8.926024 8.961716 4.428225 0.000000 3.858816 6.111130 4.299842 9.694972 2.188175 2.830696 4.477859 3.969440 1.107933 2.827294 3.085819 5.002366 4.779487 4.332716 5.151822 6.913167 7.703009 8.800546 10.557832 10.632525 5.517004 1.794446 0.000000 3.050114 5.561179 4.140104 9.540201 2.193844 3.497270 4.243037 4.351049 1.104501 2.790615 4.305401 5.647770 4.444969 5.611878 6.180448 6.313709 7.398180 8.434412 10.424584 10.444183 5.205732 1.794263 1.793347 0.000000 3.824239 7.015677 5.880224 11.309753 2.187089 2.894281 4.839579 4.228838 2.798155 1.106801 2.960149 5.269104 5.826479 4.312017 5.301768 8.181709 9.056284 10.367479 11.930914 12.429652 5.561334 3.820533 2.613307 3.114321 0.000000 2.996085 6.320620 5.789761 10.975622 2.198226 2.789689 4.067715 3.715117 3.523028 1.102671 3.310283 4.791801 5.355241 4.479166 5.106892 7.657406 8.577046 9.985828 11.417290 12.204490 4.488348 4.368907 3.829768 3.813213 1.794987 0.000000 2.977187 6.484743 5.720703 11.114362 2.192160 3.518658 4.569078 4.537990 2.816822 1.104952 4.196083 5.828105 5.503141 5.562338 6.256225 7.626921 8.736875 9.999359 11.743912 12.209270 5.192334 3.815838 3.202001 2.595444 1.782945 1.792652 0.000000 4.618632 6.853055 5.416992 10.450389 2.823080 2.181318 4.675124 3.440010 3.307085 2.946615 1.095980 3.926124 5.536996 2.176200 3.442542 7.961117 8.452929 9.778421 11.018091 11.591886 5.447444 3.847637 2.802622 4.209961 2.395549 3.263517 3.953680 0.000000 4.589276 3.859088 3.822637 6.660787 4.694514 3.448610 2.809757 2.179568 5.508154 5.812586 3.926467 1.096312 3.285302 3.442348 2.180294 4.933297 4.788057 6.259412 6.724529 8.059600 2.792935 5.108908 5.942102 6.429794 6.278397 5.648819 6.677419 5.022432 0.000000 6.151669 7.386560 6.113648 10.170260 4.763886 3.440982 5.431880 3.914362 5.329967 5.180583 2.177102 3.439946 6.197278 1.095701 2.179187 8.439372 8.496715 9.824631 10.534105 11.361856 5.978252 5.471194 4.923718 6.377462 4.811275 5.173693 6.264019 2.502682 4.347495 0.000000 6.146173 6.213576 5.485144 8.432744 5.457004 3.929311 4.751856 3.437360 6.178480 6.279510 3.443901 2.178513 5.342831 2.180434 1.095460 7.197376 6.929742 8.271206 8.542099 9.721103 4.985561 5.970930 6.166320 7.249741 6.326165 6.117883 7.332936 4.345802 2.511923 2.510104 0.000000 4.794240 2.123630 2.418882 4.169795 5.786996 5.873784 4.024662 5.070219 5.530239 7.215421 7.030755 5.640748 2.558629 7.455496 6.841664 1.104963 2.193005 2.822844 5.094643 5.051661 4.385540 4.607769 6.399630 5.750799 7.940051 7.633481 7.380478 7.785801 5.408583 8.456480 7.479087 0.000000 5.217458 2.058942 3.747934 4.225224 6.636707 6.702939 4.407367 5.695639 6.720288 7.936805 7.956083 6.185993 3.271249 8.316598 7.528750 1.102910 2.200422 2.820964 4.707642 5.217455 4.316670 5.949456 7.690389 6.892595 8.806795 8.145963 8.065125 8.795988 5.729616 9.367409 8.098762 1.812916 0.000000 5.868821 2.765588 2.950447 2.721266 6.522906 5.989346 4.345862 4.882749 6.493071 8.025699 6.846771 4.781375 3.065969 6.777606 5.826741 2.174203 1.104561 2.166601 3.409612 4.008628 4.542290 5.529924 7.148380 7.083958 8.619643 8.291052 8.505629 7.778917 4.222707 7.670777 6.130176 2.515189 3.106190 0.000000 6.173013 2.674034 4.067141 2.836560 7.235473 6.746153 4.646957 5.468422 7.486370 8.628166 7.733907 5.349383 3.631677 7.652487 6.556445 2.158093 1.105603 2.196648 2.832705 4.253249 4.420645 6.645158 8.276024 7.997620 9.370797 8.711373 9.058750 8.731362 4.561322 8.602846 6.809950 3.089459 2.527025 1.788374 0.000000 7.592108 4.142893 5.239328 2.163978 8.743870 8.562807 6.468172 7.464895 8.648618 10.167709 9.628786 7.583261 5.152903 9.724289 8.774471 2.783321 2.192082 1.124370 2.736876 2.831638 6.408002 7.704821 9.477015 8.931754 10.926828 10.424275 10.398146 10.522088 6.936938 10.676168 9.099686 3.190328 2.607834 3.097832 2.541230 0.000000 7.267678 4.136600 4.363844 2.097024 8.090332 7.917426 6.188830 6.989519 7.730761 9.585454 8.876302 7.151052 4.703762 9.007865 8.206563 2.729477 2.169089 1.107824 3.397458 2.553957 6.429820 6.695428 8.441158 8.044396 10.216611 10.000905 9.838735 9.687857 6.684183 9.900586 8.576145 2.558990 3.108383 2.515199 3.096472 1.791958 0.000000 9.844898 6.408595 7.130302 2.116401 10.622310 9.920119 8.210309 8.678309 10.664505 12.089231 10.616039 8.160914 7.118723 10.200755 9.001620 5.526133 4.056576 3.416519 1.104425 2.641931 8.064007 9.690725 11.268542 11.259639 12.686610 12.226394 12.608163 11.613417 7.281193 10.934235 8.872021 6.060950 5.794873 4.181023 3.813290 3.753266 4.203722 0.000000 9.308763 5.746630 6.939668 2.176270 10.378543 9.874383 7.842667 8.604012 10.478478 11.800564 10.771470 8.313228 6.740546 10.543894 9.367237 4.757048 3.551064 2.794566 1.121175 2.806140 7.580735 9.544000 11.226033 10.939601 12.522858 11.908163 12.197147 11.770129 7.429793 11.398938 9.400544 5.414054 4.699576 4.141772 3.197584 2.585494 3.750689 1.800641 0.000000 8.276730 4.850360 5.879675 2.131104 9.168599 8.479811 6.620001 7.174393 9.373629 10.585834 9.266490 6.712624 5.648268 8.916468 7.689093 4.192195 2.762283 2.747646 1.102924 3.401134 6.372200 8.473526 10.048837 9.970818 11.245251 10.647273 11.104101 10.295448 5.790446 9.732274 7.652432 4.934341 4.471396 3.018096 2.198196 3.094941 3.767211 1.781279 1.800928 0.000000 9.439497 6.310628 6.284969 2.122817 10.066308 9.742800 8.236488 8.822478 9.600580 11.595409 10.518670 8.748146 6.774408 10.460774 9.612643 4.974593 4.025033 2.679820 3.397658 1.104591 8.487377 8.516483 10.165593 9.979761 12.124216 12.041841 11.914751 11.322450 8.219720 11.227294 9.790621 4.820456 5.322467 4.082654 4.696446 3.199880 2.304084 3.637890 3.823736 4.229786 0.000000 10.035993 6.633926 7.201930 2.182241 10.937069 10.625188 8.803984 9.563003 10.650550 12.433002 11.509649 9.466740 7.413784 11.434003 10.456768 5.265232 4.288849 2.796064 2.795234 1.120609 8.842511 9.609238 11.331139 10.991134 13.074929 12.768274 12.721784 12.386384 8.790092 12.261644 10.601856 5.400419 5.289970 4.715471 4.635976 2.721195 2.947980 3.079625 2.695441 3.828975 1.800878 0.000000 10.416986 7.094268 7.314844 2.121405 11.061534 10.539219 8.992244 9.483128 10.767171 12.591567 11.234365 9.165803 7.649371 10.972008 9.965620 5.891105 4.619639 3.402856 2.666098 1.104713 9.094869 9.701059 11.312611 11.257450 13.122446 12.926983 13.013086 12.119496 8.480657 11.686230 9.959695 6.017504 6.206335 4.656227 4.931776 3.832897 3.572684 2.383051 3.136451 3.645023 1.786862 1.798895 0.000000 C16H23NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:9,10,19,20,15,14,17,12,11,18,16,8,6,7,13,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,8.3,9.3,12.3,13.3,15.3,18.1/rA:43SOO1NCC3CC3CCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s6s7;s5;s5;s6;s8;s2s3s7;s11;s12s14;s2;s16;s4s17;s4;s4;s7;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5828922 0.1277680 0.1149784 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= 14535 NPrTT= 72119 LenC2= 12097 LenP2D= 37207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.19D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 241 241 242 242 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1225.16395277219 -1225.12695413887 0.036998633328 -1225.36830506613 -0.241350927261 -1224.75117767660 0.617127389531 -1225.52965862207 -0.778480945469 -1225.57670362724 -0.047045005173 -1225.57998741933 -0.003283792090 -1225.58006089699 -0.000073477658 -1225.58008311015 -0.000022213158 -1225.58008745839 -0.000004348241 -1225.58003363802 0.000053820370 -1225.58003413889 -0.000000500877 -1225.58003392704 0.000000211855 -1225.58003424900 -0.000000321963 -1225.58003428294 -0.000000033937 -1225.58003428357 -0.000000000630 -1225.58003428368 -0.000000000109 -1225.58003428370 -0.000000000018 -1225.58003428 18 1.220251823313e+03 -6.209085778503e+03 2.095119591257e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713552. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 2.97D+02 7.77D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 9.89D+01 3.66D+00. 129 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.54D-01 9.36D-02. 129 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.27D-04 9.84D-04. 72 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.93D-08 1.57D-05. 5 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 3.29D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.32D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 596 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.786 1.870 203.402 -23.203 1.190 154.749 369.164 5.829 366.277 -71.134 18.180 300.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3548.700S 2017-11-17T07:50:48.000+01:00 -88.07554 -18.80636 -18.75970 -13.98998 -10.02918 -9.95392 -9.95085 -9.94915 -9.92358 -9.92344 -9.91957 -9.91155 -9.91077 -9.91024 -9.91008 -9.90981 -9.90957 -9.89754 -9.89192 -9.88188 -7.67618 -5.69978 -5.69519 -5.68485 -1.00608 -0.92989 -0.83575 -0.80321 -0.74950 -0.72989 -0.71152 -0.67039 -0.66375 -0.63944 -0.63563 -0.62016 -0.60379 -0.57006 -0.55329 -0.53891 -0.51782 -0.50188 -0.49579 -0.46142 -0.44560 -0.43313 -0.42452 -0.41879 -0.41311 -0.40819 -0.40606 -0.39537 -0.39064 -0.38911 -0.38148 -0.37458 -0.36637 -0.35901 -0.34741 -0.34403 -0.34082 -0.33958 -0.32408 -0.32324 -0.32081 -0.31367 -0.31125 -0.30542 -0.30028 -0.29668 -0.29278 -0.28818 -0.27016 -0.25505 -0.23513 -0.22662 -0.22058 -0.18937 -0.16065 -0.06299 -0.04487 -0.03780 -0.00619 0.03500 0.05078 0.06968 0.08303 0.08788 0.09215 0.10302 0.10509 0.10969 0.11475 0.11845 0.12272 0.12836 0.13277 0.13557 0.13839 0.14470 0.14917 0.15156 0.15674 0.16143 0.16419 0.17194 0.17988 0.18283 0.18548 0.18683 0.19103 0.19146 0.19816 0.20078 0.20549 0.20915 0.21488 0.22449 0.23164 0.23194 0.24099 0.24246 0.24655 0.24749 0.26043 0.26440 0.26842 0.27591 0.28197 0.29135 0.29845 0.30793 0.31860 0.32481 0.32568 0.33344 0.34114 0.34552 0.34658 0.35556 0.35677 0.36284 0.36925 0.37422 0.37692 0.38086 0.38672 0.39050 0.39890 0.40783 0.41472 0.41979 0.42728 0.43541 0.43950 0.44554 0.44677 0.46697 0.47525 0.47953 0.48364 0.48897 0.49933 0.50468 0.51089 0.54107 0.55158 0.57147 0.58637 0.60167 0.60927 0.62341 0.63586 0.65083 0.66264 0.68333 0.69484 0.71660 0.74036 0.74844 0.77042 0.78117 0.78813 0.79691 0.82213 0.82888 0.86024 0.86155 0.89309 0.90382 0.91424 0.92467 0.93065 0.94140 0.96333 0.97341 0.98459 0.99558 1.01140 1.01824 1.02590 1.03197 1.04162 1.04606 1.06884 1.08901 1.09871 1.10085 1.11886 1.13086 1.13260 1.14311 1.15168 1.15706 1.17154 1.19002 1.19984 1.21495 1.23690 1.26025 1.26715 1.28336 1.29499 1.30344 1.35273 1.41396 1.47900 1.50299 1.72799 1.75458 5.16545 5.18352 5.30432 7.47700 22.30823 22.44323 22.48270 22.52577 22.54453 22.57768 22.58558 22.59356 22.60164 22.62565 22.65106 22.66113 22.67018 22.68819 22.71099 22.79454 31.52831 41.51338 41.56224 191.72100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.195455 -0.257760 -0.225616 -0.079219 -0.305512 0.427373 -0.827205 0.388684 -0.660743 -0.680664 -0.404336 -0.383343 0.359794 -0.246863 -0.236628 -0.306591 -0.387799 -0.336320 -0.622612 -0.615044 0.303728 0.279141 0.203384 0.224184 0.206973 0.245274 0.228337 0.237449 0.243650 0.227762 0.229313 0.231082 0.222682 0.247593 0.215407 0.170120 0.213743 0.222246 0.184868 0.231034 0.228197 0.186065 0.222716 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 19 20 S O O N C C C C C C C C C C C C C C C C 0.195455 -0.257760 -0.225616 -0.079219 -0.305512 0.427373 -0.523477 0.388684 0.045966 -0.000080 -0.166887 -0.139692 0.359794 -0.019101 -0.007315 0.147174 0.075201 0.047544 0.015536 0.021934 0.00000 4.41871165e-01 3.14181452e-01 -2.06785790e-01 2.44785888e+02 1.86968044e+00 2.03401651e+02 -2.32028638e+01 1.18996127e+00 1.54748837e+02 -21.2331 -10.2943 -6.0829 -0.0005 0.0017 0.0025 6.7032 14.7986 19.7526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.8149 12.8644 19.0898 45.7060 55.0872 74.2105 83.3157 105.1054 113.9494 144.5852 158.3664 198.5417 216.6363 222.7402 230.2207 239.5132 246.9860 270.7883 281.9411 293.1209 307.2041 316.5566 344.7830 353.6720 374.9726 392.8112 409.6747 455.4203 470.2462 498.4066 517.1458 551.3135 583.9330 623.9386 659.2224 669.8125 730.6861 751.6302 762.9543 767.6203 776.8098 802.8083 843.0440 850.3717 877.0678 891.0449 916.2513 942.7037 949.7750 953.4093 987.3417 1006.5850 1019.8936 1030.7695 1033.2256 1059.7919 1067.8363 1081.8827 1090.4758 1098.7736 1101.9767 1103.4244 1143.3703 1145.5122 1160.2359 1170.8747 1175.3794 1188.7906 1206.4868 1232.0834 1258.3402 1259.6804 1280.0468 1282.4189 1286.3277 1297.5360 1304.5696 1368.4958 1377.5327 1380.0371 1381.2312 1396.7796 1417.8711 1436.8688 1440.9089 1455.4121 1456.0237 1461.2129 1461.6384 1462.9484 1473.4749 1474.3606 1477.1004 1478.7820 1482.3081 1486.3752 1488.3980 1593.2571 1608.3423 1635.1191 2810.7173 2840.4365 2858.1346 2971.9224 2980.6485 3004.6320 3011.8704 3019.6279 3023.1511 3030.7592 3066.3191 3070.4297 3071.8001 3072.1056 3078.6437 3087.4329 3100.0764 3102.9699 3103.0653 3122.4419 3128.3873 3143.0515 3162.8926 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