Gaussian 09 GINC-KIMIK2131 CBGUSER 000043574 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 306.2075999999998 0 1 AuxInfo=1/0/N:24,23,14,19,6,11,17,12,15,21,22,9,7,10,8,16,20,18,13,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:41OOOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9;s8;s1s11;s9;s5s7;s2s13;s10;s3s12;s14s16;s4s17s18;s5s10;s1s2;s3;s4;s6;s6;s11;s12;s14;s15;s17;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9963.inp" -scrdir="/scratch/" chk=000043574.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043574 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 16 16 16 16 14 12 12 12 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 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 19 21 22 22 23 23 23 24 24 24 13 22 16 22 18 23 20 24 15 21 7 9 25 26 8 15 10 12 11 14 17 21 13 27 18 28 16 19 29 30 19 20 31 20 32 33 34 35 36 37 38 39 40 41 1.361 1.4423 1.3609 1.4421 1.3627 1.426 1.3624 1.4262 1.35 1.3522 1.4927 1.515 1.1005 1.0968 1.3998 1.3865 1.4103 1.4045 1.3858 1.395 1.4047 1.3962 1.3797 1.08 1.396 1.0827 1.3762 1.3969 1.0865 1.0859 1.3796 1.3948 1.0882 1.3929 1.0841 1.0866 1.0961 1.0961 1.0934 1.0946 1.0948 1.0946 1.0935 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 16 18 20 15 7 7 7 9 9 25 6 6 8 7 7 10 6 6 11 8 8 17 9 9 13 8 8 18 1 1 11 9 9 19 5 5 7 2 2 13 10 10 20 3 3 12 14 14 16 4 4 17 5 5 10 1 1 1 2 2 34 3 3 3 36 36 37 4 4 4 39 39 40 1 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 22 23 24 21 9 25 26 25 26 26 8 15 15 10 12 12 11 14 14 17 21 21 13 27 27 18 28 28 11 16 16 19 29 29 7 30 30 13 19 19 20 31 31 12 20 20 16 32 32 17 18 18 10 33 33 2 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 101.0096 101.0166 117.0126 117.0206 116.4047 113.8857 109.0697 112.2124 108.4451 110.3446 102.1626 122.9336 118.592 118.4744 118.9463 121.9371 119.1166 118.9526 118.8275 122.2199 119.8216 117.4782 122.7001 116.836 123.544 119.5957 120.5731 122.6041 116.7481 125.928 112.3185 121.7535 119.79 121.0363 119.1737 124.229 114.2344 121.5365 112.32 125.9352 121.7447 120.3036 120.1926 119.5038 119.378 120.4793 120.1427 117.6559 120.827 121.5171 119.4057 120.552 120.0423 124.4672 114.3012 121.2315 113.3353 108.6704 108.6675 108.6787 108.6752 108.725 108.2707 110.6341 110.4928 108.6448 108.6498 110.0851 110.5 108.2494 110.6269 108.6621 110.0949 108.6436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 13 13 13 22 22 16 16 16 23 23 18 18 18 24 24 20 20 20 21 21 15 15 9 9 25 25 26 26 7 7 25 25 26 26 6 6 15 15 6 6 8 8 7 7 12 12 7 7 10 10 6 6 14 14 6 6 11 11 8 8 21 21 8 8 17 17 9 9 27 27 8 8 28 28 1 1 11 11 9 9 29 29 2 2 13 13 10 10 31 31 3 3 12 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 13 13 22 22 22 16 16 22 22 22 18 18 23 23 23 20 20 24 24 24 15 15 21 21 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 15 15 15 15 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 17 17 17 17 21 21 21 21 13 13 13 13 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 11 16 2 34 35 13 19 1 34 35 12 20 36 37 38 17 18 39 40 41 7 30 10 33 8 15 8 15 8 15 11 14 11 14 11 14 10 12 10 12 5 30 5 30 17 21 17 21 18 28 18 28 13 27 13 27 19 29 19 29 20 31 20 31 5 33 5 33 1 16 1 16 3 20 3 20 2 19 2 19 16 32 16 32 14 32 14 32 4 18 4 18 4 17 4 17 -179.9619 -0.0305 0.0433 -120.8832 120.9632 0.0182 179.9537 -0.0387 120.8831 -120.9543 89.9867 -90.0011 179.7076 60.756 -61.4172 90.071 -90.0028 -61.5022 179.6164 60.6835 -0.0051 179.9315 -0.0031 -179.9897 -90.0392 90.0017 148.6816 -31.2775 36.2272 -143.7319 90.0067 -89.9961 -148.3674 31.6298 -37.2338 142.7634 -179.9547 0.0157 0.0045 179.9749 179.9653 0.0331 0.0044 -179.9279 179.9636 -0.0117 -0.0076 -179.983 -179.9714 -3.218 -0.001 176.7523 -179.994 1.8108 0.0088 -178.1863 -179.9959 -0.0486 0.0012 179.9485 0.0049 179.9419 179.9789 -0.0841 0.0115 179.9972 -179.963 0.0226 179.9137 -0.0117 -1.8163 178.2583 -179.9753 0.0126 3.0873 -176.9248 0.0085 -179.9301 179.9432 0.0046 -0.0085 -179.992 -179.9568 0.0597 -179.924 0.0593 0.0058 179.9892 179.9332 0.0066 -0.0042 -179.9308 0.0466 179.9723 -179.9411 -0.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13616 LenP2D= 42885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.05D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00492 0.00959 0.01313 0.01347 0.01427 0.01588 0.01640 0.02046 0.02049 0.02065 0.02096 0.02102 0.02143 0.02160 0.02181 0.02186 0.02191 0.02199 0.02221 0.02245 0.02249 0.02278 0.02316 0.02332 0.02342 0.02353 0.02374 0.02871 0.03514 0.05299 0.06439 0.07519 0.09588 0.10219 0.10269 0.10504 0.10795 0.10823 0.11661 0.11920 0.13770 0.14753 0.15414 0.15940 0.15994 0.16000 0.16001 0.16003 0.16006 0.16010 0.16045 0.16096 0.16204 0.16308 0.21761 0.22063 0.22740 0.23214 0.23317 0.23478 0.23684 0.24063 0.24671 0.24808 0.24965 0.24993 0.25018 0.25343 0.26054 0.27360 0.27499 0.29593 0.31262 0.33363 0.33674 0.34087 0.34107 0.34123 0.34267 0.34281 0.34369 0.34421 0.34424 0.34799 0.35059 0.35226 0.35234 0.35345 0.35539 0.35764 0.36044 0.36500 0.37237 0.38434 0.41107 0.41808 0.41965 0.42186 0.43255 0.43613 0.43774 0.45614 0.45779 0.46202 0.46819 0.47195 0.47441 0.48411 0.48663 0.49704 0.50230 0.51299 0.52659 0.52681 0.54067 0.58799 RFO step: Lambda=-1.98865552D-07. 1 2 3 0.00244708 0.00000222 0.00000000 0.00000124 0.00000004 0.00000004 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 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 2.67997 2.81323 2.68207 2.81122 2.66702 2.80549 2.66824 2.80458 2.61780 2.54281 2.87438 2.89923 2.09460 2.09356 2.72868 2.64855 2.73640 2.70447 2.69616 2.67812 2.70285 2.71271 2.63801 2.06799 2.63630 2.06595 2.66393 2.68703 2.06930 2.07239 2.63853 2.63301 2.06990 2.73327 2.06529 2.07436 2.08516 2.08654 2.07922 2.08705 2.08995 2.09040 2.07926 2.08712 1.84213 1.84093 2.00370 2.00353 2.04405 2.01564 1.88365 1.91452 1.89602 1.89857 1.84809 2.13217 2.09418 2.05674 2.05722 2.15872 2.06719 2.08018 2.10968 2.09253 2.09090 2.06505 2.12703 2.05157 2.11879 2.11282 2.11084 2.11246 2.05922 2.22351 1.92872 2.13096 2.12904 2.07883 2.07530 2.18264 2.00476 2.09579 1.93019 2.23187 2.12113 2.10745 2.10145 2.07414 2.06719 2.11414 2.10114 2.04114 2.12324 2.11881 2.07620 2.11881 2.08717 2.16064 2.03424 2.08829 1.88243 1.90154 1.90129 1.90317 1.90260 1.97084 1.83810 1.93639 1.91498 1.93195 1.91938 1.92151 1.91713 1.83842 1.93663 1.91884 1.92005 1.93135 -3.12577 0.01626 -0.02540 -2.08895 2.03732 -0.01548 3.12557 0.02509 2.08758 -2.03679 2.04897 -1.13306 3.07995 0.98887 -1.13818 2.05911 -1.13106 -1.13406 3.08345 0.99277 -0.00467 3.13508 -0.00059 -3.13784 -1.19477 1.96201 2.96345 -0.16295 0.95770 -2.16871 2.50511 -0.67966 -1.65977 1.43864 0.34425 -2.84052 -3.12424 0.02884 0.00247 -3.12763 3.13069 -0.00897 0.00364 -3.13602 3.11328 -0.00710 -0.03918 3.12362 -3.13725 0.04414 0.01589 -3.08590 3.09500 -0.04182 -0.00385 -3.14067 -3.09566 0.05187 0.00245 -3.13320 0.01301 -3.10965 3.13262 0.00995 0.00642 -3.13964 -3.11350 0.02362 -3.13860 0.00251 -0.00177 3.13934 3.13466 0.03319 -0.04554 3.13617 -0.00051 3.14158 3.14149 0.00040 0.00046 -3.14143 3.13612 -0.00576 3.14029 -0.00101 -0.00189 3.14000 3.13001 0.03610 -0.03021 -3.12413 0.03032 3.12303 3.13070 -0.05977 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 -0.00005 -0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00005 0.00001 0.00002 0.00008 0.00005 0.00014 0.00001 0.00001 0.00007 -0.00001 0.00003 0.00005 0.00002 0.00005 0.00002 0.00008 0.00002 0.00001 0.00001 0.00004 0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 0.00003 0.00001 0.00003 0.00002 0.00002 0.00001 0.00003 0.00005 0.00006 0.00002 0.00005 0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00005 -0.00002 0.00001 0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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0.00031 0.00012 0.00005 0.00008 -0.00025 -0.00023 -0.00009 -0.00004 0.00010 0.00015 -0.00013 -0.00024 -0.00006 -0.00017 0.00007 0.00014 0.00003 0.00010 0.00011 0.00002 0.00008 -0.00002 -0.00004 0.00005 -0.00013 -0.00004 -0.00050 -0.00019 -0.00031 0.00000 0.00049 0.00018 0.00062 0.00031 -0.00009 -0.00016 -0.00014 -0.00015 -0.00013 -0.00002 -0.00008 0.00001 -0.00005 0.00007 -0.00012 0.00016 0.00000 0.00002 0.00007 0.00009 0.00027 -0.00003 -0.00004 0.00010 -0.00004 -0.00002 0.00008 0.00005 0.00009 0.00004 0.00012 0.00002 0.00000 0.00002 0.00005 0.00005 0.00003 -0.00010 0.00003 0.00001 0.00007 0.00008 0.00001 0.00006 0.00003 0.00003 0.00002 0.00005 0.00010 0.00013 -0.00004 0.00006 0.00005 -0.00013 0.00020 0.00022 -0.00010 -0.00018 0.00000 -0.00004 0.00010 -0.00005 0.00003 0.00002 -0.00006 -0.00003 0.00009 -0.00005 -0.00002 -0.00007 0.00009 0.00006 0.00012 -0.00018 0.00002 0.00022 -0.00024 0.00009 -0.00008 -0.00001 0.00003 0.00005 -0.00008 0.00002 0.00007 -0.00009 -0.00009 0.00014 -0.00006 0.00002 0.00015 -0.00016 0.00013 -0.00014 0.00002 0.00003 -0.00001 -0.00002 0.00007 -0.00010 0.00002 0.00001 -0.00013 0.00012 -0.00007 0.00009 0.00006 0.00009 0.00006 -0.00022 -0.00010 -0.00003 0.00014 0.00003 0.00006 -0.00010 0.00010 -0.00007 -0.00001 0.00003 -0.00006 0.00002 0.00011 0.00007 -0.00019 -0.00030 -0.00012 -0.00019 -0.00020 0.00023 0.00035 0.00017 -0.00095 -0.00076 0.00249 0.00253 0.00258 -0.00039 -0.00064 0.00205 0.00201 0.00204 -0.00005 -0.00031 0.00003 -0.00006 -0.00234 -0.00266 -0.00228 -0.00260 -0.00251 -0.00283 -0.00076 -0.00057 -0.00066 -0.00048 -0.00081 -0.00062 -0.00005 0.00013 0.00026 0.00044 0.00021 0.00048 -0.00010 0.00017 0.00006 -0.00029 -0.00011 -0.00045 -0.00008 -0.00016 0.00010 0.00002 0.00027 0.00026 0.00008 0.00007 -0.00026 -0.00015 -0.00007 0.00004 0.00015 -0.00008 0.00051 0.00027 0.00014 0.00023 -0.00021 -0.00012 -0.00011 -0.00007 -0.00010 -0.00006 0.00006 -0.00013 0.00014 -0.00004 0.00008 0.00009 0.00004 0.00005 0.00005 0.00000 -0.00006 -0.00011 -0.00003 0.00002 -0.00004 0.00001 -0.00042 -0.00017 -0.00019 0.00006 0.00021 -0.00004 0.00041 0.00016 2.67988 2.81307 2.68193 2.81107 2.66688 2.80547 2.66816 2.80459 2.61776 2.54288 2.87427 2.89939 2.09461 2.09358 2.72875 2.64864 2.73667 2.70444 2.69612 2.67823 2.70281 2.71269 2.63809 2.06803 2.63639 2.06599 2.66405 2.68704 2.06930 2.07241 2.63858 2.63306 2.06992 2.73317 2.06532 2.07437 2.08523 2.08663 2.07922 2.08711 2.08998 2.09043 2.07929 2.08717 1.84224 1.84106 2.00366 2.00359 2.04410 2.01550 1.88385 1.91473 1.89593 1.89838 1.84809 2.13213 2.09428 2.05668 2.05725 2.15874 2.06713 2.08014 2.10977 2.09248 2.09088 2.06499 2.12712 2.05162 2.11890 2.11265 2.11086 2.11268 2.05899 2.22359 1.92864 2.13095 2.12907 2.07888 2.07522 2.18266 2.00483 2.09570 1.93010 2.23201 2.12107 2.10747 2.10160 2.07398 2.06731 2.11400 2.10117 2.04117 2.12323 2.11879 2.07627 2.11871 2.08719 2.16065 2.03411 2.08841 1.88235 1.90163 1.90135 1.90326 1.90266 1.97062 1.83800 1.93636 1.91512 1.93198 1.91945 1.92141 1.91723 1.83835 1.93662 1.91887 1.91999 1.93136 -3.12566 0.01633 -0.02559 -2.08925 2.03720 -0.01568 3.12537 0.02532 2.08793 -2.03663 2.04801 -1.13382 3.08244 0.99141 -1.13560 2.05872 -1.13170 -1.13201 3.08546 0.99481 -0.00473 3.13476 -0.00056 -3.13790 -1.19711 1.95935 2.96117 -0.16555 0.95519 -2.17154 2.50434 -0.68024 -1.66044 1.43816 0.34344 -2.84114 -3.12429 0.02897 0.00274 -3.12719 3.13090 -0.00849 0.00354 -3.13585 3.11334 -0.00739 -0.03929 3.12317 -3.13732 0.04399 0.01600 -3.08588 3.09526 -0.04156 -0.00377 -3.14060 -3.09593 0.05172 0.00237 -3.13316 0.01316 -3.10974 3.13312 0.01022 0.00656 -3.13941 -3.11371 0.02350 -3.13871 0.00244 -0.00187 3.13929 3.13472 0.03306 -0.04540 3.13612 -0.00043 -3.14152 3.14154 0.00045 0.00051 -3.14143 3.13606 -0.00588 3.14026 -0.00099 -0.00193 3.14001 3.12959 0.03593 -0.03040 -3.12406 0.03053 3.12300 3.13111 -0.05961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000023 0.009824 0.002447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.472920e-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 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 19 21 22 22 23 23 23 24 24 24 13 22 16 22 18 23 20 24 15 21 7 9 25 26 8 15 10 12 11 14 17 21 13 27 18 28 16 19 29 30 19 20 31 20 32 33 34 35 36 37 38 39 40 41 1.4182 1.4887 1.4193 1.4876 1.4113 1.4846 1.412 1.4841 1.3853 1.3456 1.5211 1.5342 1.1084 1.1079 1.444 1.4016 1.448 1.4311 1.4267 1.4172 1.4303 1.4355 1.396 1.0943 1.3951 1.0933 1.4097 1.4219 1.095 1.0967 1.3962 1.3933 1.0953 1.4464 1.0929 1.0977 1.1034 1.1042 1.1003 1.1044 1.106 1.1062 1.1003 1.1045 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 13 16 18 20 15 7 7 7 9 9 25 6 6 8 7 7 10 6 6 11 8 8 17 9 9 13 8 8 18 1 1 11 9 9 19 5 5 7 2 2 13 10 10 20 3 3 12 14 14 16 4 4 17 5 5 10 1 1 1 2 2 34 3 3 3 36 36 37 4 4 4 39 39 40 1 2 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 22 23 24 21 9 25 26 25 26 26 8 15 15 10 12 12 11 14 14 17 21 21 13 27 27 18 28 28 11 16 16 19 29 29 7 30 30 13 19 19 20 31 31 12 20 20 16 32 32 17 18 18 10 33 33 2 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 105.5464 105.4774 114.8038 114.7939 117.1155 115.4875 107.9249 109.6936 108.6341 108.7798 105.8877 122.1642 119.9879 117.8424 117.87 123.6855 118.4413 119.1853 120.8756 119.893 119.7996 118.3189 121.8699 117.5461 121.3974 121.0559 120.9423 121.0351 117.9848 127.3975 110.5073 122.0952 121.985 119.1085 118.9057 125.0558 114.8642 120.0799 110.5916 127.8767 121.5317 120.7478 120.4041 118.8395 118.4411 121.1313 120.3867 116.9487 121.6525 121.3989 118.9573 121.3986 119.586 123.7958 116.5533 119.6505 107.8551 108.9502 108.9357 109.0439 109.0109 112.9209 105.3155 110.9467 109.7202 110.6927 109.9727 110.0943 109.8434 105.3337 110.9609 109.9413 110.0109 110.6581 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 22 22 13 13 13 22 22 16 16 16 23 23 18 18 18 24 24 20 20 20 21 21 15 15 9 9 25 25 26 26 7 7 25 25 26 26 6 6 15 15 6 6 8 8 7 7 12 12 7 7 10 10 6 6 14 14 6 6 11 11 8 8 21 21 8 8 17 17 9 9 27 27 8 8 28 28 1 1 11 11 9 9 29 29 2 2 13 13 10 10 31 31 3 3 12 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 13 13 22 22 22 16 16 22 22 22 18 18 23 23 23 20 20 24 24 24 15 15 21 21 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 15 15 15 15 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 17 17 17 17 21 21 21 21 13 13 13 13 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 11 16 2 34 35 13 19 1 34 35 12 20 36 37 38 17 18 39 40 41 7 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178.9367 179.376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2075999999998 AuxInfo=1/0/N:24,23,14,19,6,11,17,12,15,21,22,9,7,10,8,16,20,18,13,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:41OOOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9;s8;s1s11;s9;s5s7;s2s13;s10;s3s12;s14s16;s4s17s18;s5s10;s1s2;s3;s4;s6;s6;s11;s12;s14;s15;s17;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409864 0.000000 6.003857 8.060377 0.000000 7.923125 9.670975 2.776666 0.000000 7.546811 7.850075 6.390405 6.070901 0.000000 4.937433 5.596728 5.160079 6.524906 3.751026 0.000000 5.650216 6.349086 4.833492 5.571656 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6.504583 6.151518 0.000000 5.073045 5.742069 5.276107 6.699139 3.841343 0.000000 6.259200 6.601426 4.945937 5.716812 2.472591 1.521058 0.000000 6.581090 6.901961 3.735030 4.274830 2.875163 2.595586 1.443957 0.000000 3.772214 4.210472 5.244420 6.996314 4.827826 1.534204 2.583752 3.297103 0.000000 7.934425 8.035304 4.250391 3.736354 2.453599 3.896281 2.477237 1.448042 4.624782 0.000000 2.522841 3.651286 5.355099 7.578159 6.178604 2.554249 3.808897 4.323527 1.426749 5.731239 0.000000 5.924401 6.466653 2.411110 3.760326 4.304915 3.049195 2.534855 1.431142 3.352969 2.473650 3.959159 0.000000 1.418179 2.325720 5.912225 8.227873 7.191765 3.820100 4.940564 5.343231 2.413820 6.677039 1.395973 4.869167 0.000000 4.183491 3.765847 5.722468 7.158332 4.783040 2.567842 3.044652 3.662898 1.417202 4.728551 2.461609 3.895024 2.778659 0.000000 7.373245 7.496123 6.157583 6.442800 1.385282 2.531606 1.401553 2.437159 3.602530 2.775754 4.933609 3.777663 6.007787 3.752741 0.000000 2.323619 1.419290 6.342475 8.365850 7.157932 4.339112 5.194542 5.575075 2.805693 6.747088 2.455028 5.257685 1.409692 2.402256 6.095760 0.000000 8.598761 8.690594 3.749256 2.416615 3.752322 5.084240 3.790501 2.490199 5.657125 1.430285 6.601622 2.840914 7.445017 5.740841 4.205606 7.507069 0.000000 6.774237 7.240391 1.411325 2.492725 5.127536 4.444015 3.801190 2.459171 4.647856 2.839197 5.119950 1.395069 5.858167 5.041750 4.894208 6.176133 2.454263 0.000000 3.646176 2.529282 6.276433 7.874698 6.087727 3.887071 4.436258 4.876162 2.482967 5.887371 2.881618 4.862370 2.448561 1.421913 5.139244 1.396250 6.735559 5.827416 0.000000 8.115450 8.363365 2.488896 1.411971 4.907343 5.311779 4.305286 2.862922 5.683273 2.454549 6.366543 2.465684 7.117668 5.890604 5.074071 7.283785 1.393327 1.446386 6.732601 0.000000 8.782820 8.732368 5.685198 4.921439 1.345597 4.322606 2.804060 2.475812 5.198840 1.435502 6.471985 3.776248 7.442796 5.153196 2.329986 7.407610 2.504896 4.274254 6.379264 3.775310 0.000000 1.488696 1.487635 7.337757 9.767152 9.333640 6.127850 7.179300 7.453630 4.675112 8.707665 3.683747 6.827010 2.314984 4.658076 8.211640 2.313942 9.317611 7.572178 3.684779 8.838068 9.522482 0.000000 6.842023 7.142785 1.484602 3.102770 7.348337 6.278756 5.926979 4.705340 5.963604 5.061142 6.035234 3.482021 6.288744 6.161614 7.085362 6.481758 4.388447 2.440051 6.435143 3.110230 6.457927 7.339471 0.000000 9.631248 10.152228 3.102572 1.484120 7.087267 7.336268 6.491112 5.085855 7.737020 4.708626 8.149065 4.399367 8.867829 8.119256 7.297748 9.202065 3.490136 3.113781 8.868751 2.440046 5.905251 10.400315 3.508077 0.000000 5.517555 6.161539 6.372020 7.687359 3.956781 1.108416 2.140090 3.473514 2.160807 4.610982 3.092703 4.117004 4.300396 3.014560 2.574259 4.784823 5.909418 5.506215 4.299558 6.284986 4.736853 6.559020 7.385860 8.323255 0.000000 5.067405 6.159550 4.962940 6.624770 4.496701 1.107863 2.162573 2.864764 2.162293 4.221495 2.623448 2.970165 4.008036 3.445459 3.274253 4.821254 5.254027 4.299301 4.635828 5.293095 4.828572 6.298366 6.123503 7.044775 1.768692 0.000000 2.828163 4.497780 5.388081 7.758685 6.569098 2.775156 4.125866 4.609431 2.204540 6.056764 1.094331 4.135240 2.173121 3.461879 5.297988 3.447565 6.887410 5.266020 3.975851 6.573627 6.848256 4.219295 6.239634 8.140509 3.259059 2.401600 0.000000 4.934918 5.738997 2.595368 4.628504 4.985475 2.732196 2.808551 2.203787 2.768905 3.476588 3.050503 1.093255 3.970382 3.560073 4.191699 4.559649 3.933183 2.138400 4.418087 3.444685 4.673100 5.934966 3.649507 5.119994 3.830814 2.478459 3.137709 0.000000 5.277566 4.683272 6.000101 6.989918 3.959768 2.761402 2.734313 3.407122 2.171958 4.212660 3.448584 3.994356 3.873629 1.095025 3.096403 3.395761 5.313108 5.103296 2.173972 5.703390 4.398099 5.693552 6.440793 8.060961 3.094009 3.792117 4.363288 3.951332 0.000000 7.487914 7.608257 7.100620 7.533087 2.097430 2.736398 2.169738 3.442058 3.783718 3.871266 5.080059 4.692605 6.137540 3.926735 1.096662 6.223118 5.300605 5.895019 5.278674 6.156651 3.295155 8.322455 8.038342 8.363281 2.314576 3.538604 5.434876 4.937994 3.292771 0.000000 9.658951 9.642215 4.632496 2.620070 4.099588 6.052597 4.672283 3.486750 6.665050 2.198007 7.663502 3.936107 8.488857 6.653566 4.842112 8.477554 1.095341 3.444333 7.629772 2.147894 2.756279 10.331068 5.121670 3.685387 6.803403 6.261710 7.968078 5.028208 6.118570 5.908928 0.000000 4.498847 2.843224 6.914129 8.253342 6.406480 4.768297 5.101339 5.484773 3.476814 6.303749 3.974512 5.570314 3.444015 2.201651 5.620727 2.175774 7.101420 6.423157 1.092905 7.177616 6.681678 4.229392 6.902160 9.363059 5.123215 5.603558 5.068720 5.267696 2.524897 5.748324 7.900046 0.000000 9.818749 9.666112 6.323016 5.048878 2.082350 5.419090 3.901461 3.474459 6.268959 2.196521 7.546454 4.665014 8.479079 6.133069 3.315944 8.375402 2.746245 4.926833 7.296569 4.133490 1.097706 10.508165 6.994079 6.054718 5.799640 5.908962 7.934022 5.633535 5.315164 4.173188 2.542065 7.499540 0.000000 2.121471 2.121743 8.397195 10.839423 10.069475 6.792138 7.939818 8.345783 5.373880 9.622900 4.363101 7.794984 3.054240 5.358189 8.897608 3.053784 10.307298 8.606834 4.365633 9.877081 10.362263 1.103418 8.435907 11.464896 7.078555 6.970875 4.820639 6.883301 6.375468 8.892730 11.322976 4.834250 11.363287 0.000000 2.121833 2.121872 7.165597 9.650090 9.895609 6.774191 7.726902 7.810613 5.341544 9.019356 4.335415 7.021716 3.033339 5.325343 8.838992 3.033021 9.472365 7.582135 4.337882 8.853219 9.947670 1.104150 6.997519 10.229992 7.329526 6.869686 4.796533 6.142509 6.339123 9.059083 10.473189 4.808729 10.900079 1.840019 0.000000 6.992010 7.472768 2.068225 3.881883 8.356936 7.001502 6.803411 5.633968 6.629316 6.074256 6.487249 4.316739 6.650976 6.924496 8.024892 6.950635 5.392406 3.329475 7.097566 4.058110 7.489682 7.479592 1.100275 3.938287 8.107180 6.728500 6.581393 4.300201 7.317434 8.948239 6.106554 7.605762 8.039178 8.558053 7.009141 0.000000 7.839628 7.958472 2.143853 2.409871 7.386618 6.885379 6.309062 4.976722 6.674482 5.013819 6.914768 3.951934 7.201773 6.752167 7.330002 7.277789 4.084468 2.713096 7.071163 2.828494 6.352991 8.278642 1.104418 2.974559 7.977353 6.804314 7.170247 4.371999 6.874190 8.344159 4.616403 7.427911 6.725450 9.380544 7.944994 1.813592 0.000000 6.136760 6.180687 2.129607 3.786009 7.192514 5.956259 5.694095 4.611069 5.408733 5.083988 5.481008 3.462812 5.559367 5.430211 6.848849 5.587796 4.623026 2.758362 5.535831 3.541440 6.414433 6.486445 1.105955 4.459090 7.045871 5.947957 5.847730 3.507878 5.753116 7.742725 5.408411 5.933665 7.012037 7.589677 6.149763 1.806939 1.811674 0.000000 10.135677 10.758322 3.781111 2.130925 6.841034 7.361793 6.445447 5.110914 7.971884 4.620740 8.457583 4.633487 9.313893 8.439509 7.131827 9.714496 3.475611 3.541138 9.327441 2.758339 5.677001 11.004431 4.456509 1.106192 8.270177 7.024719 8.378393 5.411682 8.316115 8.176155 3.553099 9.861347 5.760007 12.042401 10.916774 4.912030 4.009654 5.366545 0.000000 10.442307 10.878289 3.886062 2.068071 8.015242 8.384178 7.522800 6.099079 8.711681 5.637819 9.096869 5.403783 9.730881 9.019740 8.299691 10.006891 4.324878 4.063871 9.684505 3.329934 6.780476 11.131280 3.943833 1.100299 9.383751 8.115069 9.114704 6.103055 8.953195 9.377482 4.335491 10.116314 6.819488 12.212441 10.880198 4.223996 3.217391 4.920283 1.806806 0.000000 8.917932 9.623194 2.410676 2.143637 7.359557 7.023206 6.389835 5.036652 7.342685 4.976818 7.577304 4.095748 8.268683 7.847784 7.363333 8.719733 3.958643 2.834568 8.543677 2.714708 6.289489 9.734261 2.972038 1.104456 8.044308 6.616353 7.481947 4.614245 7.936289 8.389497 4.404489 9.124753 6.610940 10.788300 9.524095 3.208384 2.753026 4.008513 1.810978 1.813264 0.000000 0.3399918 0.1451126 0.1115992 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= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15931 NPrTT= 82365 LenC2= 13494 LenP2D= 42484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.56D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1088.08421396189 -1088.15646986968 -0.072255907792 -1088.30359837755 -0.147128507865 -1087.80827971573 0.495318661814 -1088.31937150244 -0.511091786706 -1088.37412104460 -0.054749542157 -1088.37473098026 -0.000609935667 -1088.37480046662 -0.000069486352 -1088.37480469158 -0.000004224963 -1088.37462709505 0.000177596529 -1088.37462700530 0.000000089745 -1088.37462769928 -0.000000693973 -1088.37462791554 -0.000000216267 -1088.37462794116 -0.000000025620 -1088.37462794284 -0.000000001680 -1088.37462794294 -0.000000000099 -1088.37462794296 -0.000000000015 -1088.37462794 17 1.085378136408e+03 -6.489035293023e+03 2.340702131014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367646. IVT= 247696 IEndB= 247696 NGot= 4160749568 MDV= 3450780223 LenX= 3450780223 LenY= 3450704706 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.58261089e-02 1.20785553e+00 3.65913464e-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 8 8 8 8 7 6 6 6 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 -0.000083595 0.021926872 -0.002359007 0.019277877 0.008710202 -0.011107056 -0.017166310 0.014460961 0.031227718 -0.004557860 0.026337212 -0.028163088 -0.020128358 -0.005158294 -0.016210522 0.008447718 -0.003929000 0.017750544 0.015102567 -0.014351647 0.008716400 0.005976379 0.014540105 0.010336140 -0.022023911 -0.018983101 0.015373741 -0.007486727 0.002226230 -0.006473882 0.003193952 0.016739839 -0.001602929 -0.010163561 0.016548453 0.003264923 -0.033060476 -0.019107910 0.019029058 0.003881409 -0.005585404 -0.001664296 0.011397031 -0.004775119 0.006258278 -0.004284230 -0.043553705 0.006898375 -0.009161423 0.007915388 -0.001781736 0.031844853 -0.012643343 0.009561398 0.009582972 -0.011506138 -0.004045915 -0.011310439 -0.031856863 -0.015231811 0.002843931 -0.031914521 -0.011802720 0.037305618 0.059094801 -0.027064070 0.005668520 0.013677810 -0.009762058 -0.013469146 0.002483762 0.010292872 0.001499627 -0.006051427 -0.001727088 -0.004251991 0.006953374 0.000838949 -0.006531299 0.003323969 0.002712245 0.004857866 0.001061609 0.003188015 -0.001898016 -0.004829558 0.001769242 0.006641528 -0.002718322 0.004055850 -0.004010379 -0.000659954 -0.003080865 0.005814581 -0.002118705 -0.002601821 -0.006737908 -0.000063086 -0.004656682 0.004419588 0.002952089 0.004934635 -0.001835025 0.001465789 -0.006841767 -0.001918579 0.003007889 0.004433216 -0.001748173 0.001023811 -0.008675677 0.009464369 -0.001124966 -0.002921834 -0.004488954 -0.008508900 0.002202851 -0.001544265 0.003699393 -0.003991166 0.000640239 0.001290403 0.008921543 0.059094801 0.013758296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.41749085148 -1088.41754963363 -0.000058782157 -1088.41754938666 0.000000246977 -1088.41754989501 -0.000000508351 -1088.41754994255 -0.000000047539 -1088.41754995310 -0.000000010555 -1088.41754995359 -0.000000000492 -1088.41754995367 -0.000000000080 -1088.41754995368 -0.000000000011 -1088.41754995 9 1.083276052707e+03 -6.417074020465e+03 2.306239949769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367646. IVT= 247696 IEndB= 247696 NGot= 4160749568 MDV= 3450780223 LenX= 3450780223 LenY= 3450704706 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -18.813646 -18.812796 -18.790766 -18.790653 -13.996257 -10.020592 -9.974676 -9.973288 -9.972919 -9.971141 -9.947539 -9.947257 -9.935873 -9.931526 -9.928833 -9.927473 -9.925390 -9.923700 -9.918958 -9.917520 -9.916442 -9.915315 -9.915230 -9.908022 -1.030159 -0.974078 -0.953666 -0.947179 -0.862519 -0.794239 -0.787665 -0.744858 -0.705283 -0.704091 -0.690882 -0.683254 -0.646913 -0.635964 -0.631670 -0.608108 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C 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 -0.271041 -0.265812 -0.296457 -0.296534 0.011935 -0.718828 0.426804 0.270958 0.557339 0.390243 -0.571711 -0.546275 0.206144 -0.374153 -0.555837 0.152316 -0.570874 0.207625 -0.329409 0.203126 -0.544205 -0.201715 -0.529887 -0.528861 0.235150 0.230941 0.258900 0.275844 0.248310 0.253826 0.258066 0.250680 0.260564 0.237636 0.235159 0.232127 0.255404 0.228952 0.225467 0.232534 0.255550 0.00000 -9.30499277e-02 1.56637571e+00 1.27568618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2365 3.9813 0.3242 4.0015 -123.0456 -141.6653 -140.1595 -4.1838 -0.1053 -3.8177 11.9112 -6.7084 -5.2027 -4.1838 -0.1053 -3.8177 -22.9788 135.9412 -21.3416 34.4062 68.4632 5.3710 4.3184 -15.1074 -23.9258 -9.6084 -7330.2938 -3750.6992 -752.0313 -166.2359 -233.4824 -478.5980 -2.1242 -220.7319 106.0245 -1657.5904 -1614.3216 -731.7572 87.9938 -36.7758 -157.0345 0 -1088.41755 8.349E-9 4.111E-5 8.8556817,-4.9875671,-3.8681145,-3.110542,-0.0782613,-2.8383868 C01 [X(C19H17N1O4)] -0.0930499 1.5663757 0.1275686 @ 0.000016759 -0.000011994 -0.000078872 -0.000020086 0.000016836 0.000089091 -0.000065737 -0.000026477 -0.000068460 0.000028730 0.000031919 0.000037443 0.000010777 -0.000015692 0.000003308 -0.000090675 -0.000056914 0.000009158 0.000096463 -0.000014429 0.000063336 0.000069930 0.000097487 0.000066207 0.000006798 0.000003792 0.000042464 -0.000137418 -0.000025590 -0.000061517 -0.000023750 -0.000044324 -0.000012044 0.000014155 -0.000074269 -0.000020124 -0.000002234 0.000054541 0.000110932 0.000024658 0.000000378 -0.000041823 -0.000017436 -0.000040632 -0.000050893 0.000061570 0.000000918 -0.000136277 0.000048644 -0.000052142 0.000022790 0.000035747 0.000096635 0.000035726 -0.000034689 -0.000021390 -0.000003475 -0.000067101 0.000012281 -0.000019803 -0.000004974 -0.000000512 -0.000006357 -0.000021481 -0.000022689 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AuxInfo=1/0/N:24,23,14,19,6,11,17,12,15,21,22,9,7,10,8,16,20,18,13,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:41OOOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9;s8;s1s11;s9;s5s7;s2s13;s10;s3s12;s14s16;s4s17s18;s5s10;s1s2;s3;s4;s6;s6;s11;s12;s14;s15;s17;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000043574 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2075999999998 0 1 AuxInfo=1/0/N:24,23,14,19,6,11,17,12,15,21,22,9,7,10,8,16,20,18,13,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:41OOOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9;s8;s1s11;s9;s5s7;s2s13;s10;s3s12;s14s16;s4s17s18;s5s10;s1s2;s3;s4;s6;s6;s11;s12;s14;s15;s17;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11535.inp" -scrdir="/scratch/" chk=000043574-Freq.chk nprocshared=8 mem=31GB #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 000043574 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 16 16 16 16 14 12 12 12 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 15.9949146 15.9949146 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000195 0.000067 0.098247 0.026665 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.517523e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1939.1404082204 274 644 274 85 85 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 41 41 41 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 0 306.2075999999998 AuxInfo=1/0/N:24,23,14,19,6,11,17,12,15,21,22,9,7,10,8,16,20,18,13,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:41OOOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9;s8;s1s11;s9;s5s7;s2s13;s10;s3s12;s14s16;s4s17s18;s5s10;s1s2;s3;s4;s6;s6;s11;s12;s14;s15;s17;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405689 0.000000 6.565910 7.218744 0.000000 9.118893 9.330716 2.911897 0.000000 8.571475 8.523586 6.504583 6.151519 0.000000 5.073046 5.742069 5.276107 6.699139 3.841343 0.000000 6.259200 6.601426 4.945936 5.716812 2.472591 1.521058 0.000000 6.581090 6.901961 3.735029 4.274830 2.875164 2.595586 1.443957 0.000000 3.772214 4.210472 5.244420 6.996314 4.827827 1.534204 2.583752 3.297103 0.000000 7.934426 8.035304 4.250391 3.736354 2.453600 3.896281 2.477237 1.448042 4.624782 0.000000 2.522841 3.651285 5.355098 7.578159 6.178604 2.554249 3.808898 4.323527 1.426749 5.731240 0.000000 5.924401 6.466653 2.411109 3.760326 4.304916 3.049195 2.534856 1.431142 3.352969 2.473650 3.959159 0.000000 1.418180 2.325720 5.912225 8.227873 7.191765 3.820100 4.940564 5.343231 2.413819 6.677039 1.395972 4.869166 0.000000 4.183492 3.765847 5.722468 7.158332 4.783040 2.567843 3.044652 3.662898 1.417202 4.728551 2.461609 3.895024 2.778659 0.000000 7.373245 7.496123 6.157582 6.442800 1.385281 2.531607 1.401554 2.437159 3.602531 2.775754 4.933609 3.777663 6.007788 3.752742 0.000000 2.323620 1.419290 6.342475 8.365850 7.157932 4.339113 5.194542 5.575075 2.805694 6.747088 2.455029 5.257685 1.409693 2.402256 6.095761 0.000000 8.598761 8.690593 3.749256 2.416614 3.752322 5.084240 3.790501 2.490199 5.657125 1.430285 6.601622 2.840914 7.445016 5.740840 4.205606 7.507069 0.000000 6.774237 7.240391 1.411325 2.492725 5.127536 4.444016 3.801190 2.459172 4.647856 2.839197 5.119951 1.395069 5.858167 5.041751 4.894209 6.176134 2.454263 0.000000 3.646177 2.529281 6.276433 7.874698 6.087727 3.887071 4.436258 4.876161 2.482967 5.887371 2.881617 4.862370 2.448560 1.421913 5.139245 1.396249 6.735559 5.827416 0.000000 8.115451 8.363365 2.488896 1.411971 4.907343 5.311779 4.305286 2.862922 5.683273 2.454549 6.366544 2.465685 7.117668 5.890605 5.074071 7.283786 1.393327 1.446386 6.732601 0.000000 8.782821 8.732368 5.685198 4.921439 1.345598 4.322606 2.804060 2.475812 5.198841 1.435502 6.471986 3.776249 7.442796 5.153197 2.329986 7.407610 2.504896 4.274254 6.379265 3.775309 0.000000 1.488697 1.487636 7.337756 9.767152 9.333640 6.127851 7.179300 7.453630 4.675112 8.707666 3.683747 6.827010 2.314985 4.658076 8.211640 2.313943 9.317611 7.572178 3.684778 8.838068 9.522483 0.000000 6.842024 7.142785 1.484602 3.102770 7.348338 6.278756 5.926980 4.705340 5.963604 5.061142 6.035235 3.482021 6.288744 6.161615 7.085363 6.481759 4.388446 2.440052 6.435144 3.110230 6.457927 7.339471 0.000000 9.631248 10.152228 3.102572 1.484120 7.087267 7.336268 6.491112 5.085854 7.737019 4.708626 8.149065 4.399366 8.867828 8.119256 7.297747 9.202065 3.490135 3.113780 8.868751 2.440045 5.905250 10.400315 3.508077 0.000000 5.517556 6.161539 6.372019 7.687360 3.956781 1.108416 2.140090 3.473514 2.160808 4.610982 3.092704 4.117005 4.300396 3.014561 2.574260 4.784823 5.909418 5.506216 4.299558 6.284987 4.736853 6.559021 7.385861 8.323255 0.000000 5.067405 6.159550 4.962940 6.624771 4.496701 1.107863 2.162572 2.864764 2.162293 4.221495 2.623448 2.970165 4.008036 3.445459 3.274253 4.821255 5.254027 4.299301 4.635828 5.293096 4.828572 6.298367 6.123504 7.044775 1.768692 0.000000 2.828163 4.497780 5.388080 7.758685 6.569098 2.775156 4.125865 4.609431 2.204539 6.056764 1.094331 4.135239 2.173121 3.461879 5.297989 3.447566 6.887410 5.266020 3.975851 6.573627 6.848256 4.219295 6.239634 8.140508 3.259060 2.401600 0.000000 4.934918 5.738997 2.595368 4.628504 4.985475 2.732196 2.808551 2.203786 2.768905 3.476588 3.050504 1.093254 3.970382 3.560073 4.191699 4.559649 3.933182 2.138400 4.418087 3.444686 4.673100 5.934967 3.649508 5.119993 3.830815 2.478459 3.137708 0.000000 5.277567 4.683272 6.000101 6.989917 3.959767 2.761403 2.734313 3.407122 2.171958 4.212660 3.448585 3.994356 3.873629 1.095025 3.096403 3.395761 5.313107 5.103296 2.173973 5.703390 4.398099 5.693553 6.440794 8.060960 3.094010 3.792117 4.363289 3.951332 0.000000 7.487915 7.608257 7.100620 7.533087 2.097429 2.736398 2.169738 3.442059 3.783718 3.871266 5.080059 4.692605 6.137540 3.926735 1.096662 6.223118 5.300605 5.895019 5.278674 6.156651 3.295155 8.322456 8.038343 8.363281 2.314576 3.538604 5.434877 4.937994 3.292771 0.000000 9.658952 9.642215 4.632496 2.620070 4.099588 6.052597 4.672283 3.486751 6.665050 2.198008 7.663503 3.936107 8.488857 6.653566 4.842112 8.477554 1.095342 3.444334 7.629773 2.147894 2.756279 10.331068 5.121670 3.685387 6.803404 6.261711 7.968078 5.028208 6.118570 5.908929 0.000000 4.498848 2.843224 6.914129 8.253341 6.406479 4.768297 5.101339 5.484773 3.476814 6.303749 3.974513 5.570313 3.444015 2.201651 5.620727 2.175774 7.101419 6.423157 1.092906 7.177615 6.681678 4.229392 6.902160 9.363059 5.123215 5.603558 5.068720 5.267696 2.524897 5.748324 7.900046 0.000000 9.818750 9.666112 6.323015 5.048877 2.082350 5.419090 3.901461 3.474459 6.268960 2.196521 7.546454 4.665014 8.479078 6.133068 3.315944 8.375402 2.746245 4.926833 7.296570 4.133490 1.097706 10.508165 6.994079 6.054717 5.799640 5.908962 7.934022 5.633534 5.315164 4.173188 2.542065 7.499540 0.000000 2.121470 2.121743 8.397194 10.839423 10.069475 6.792138 7.939818 8.345783 5.373880 9.622900 4.363101 7.794983 3.054240 5.358189 8.897608 3.053784 10.307297 8.606834 4.365632 9.877081 10.362263 1.103418 8.435908 11.464896 7.078555 6.970875 4.820639 6.883302 6.375469 8.892730 11.322976 4.834250 11.363287 0.000000 2.121833 2.121872 7.165597 9.650091 9.895609 6.774191 7.726903 7.810613 5.341544 9.019357 4.335415 7.021716 3.033339 5.325343 8.838993 3.033022 9.472365 7.582136 4.337882 8.853220 9.947670 1.104150 6.997520 10.229993 7.329526 6.869687 4.796533 6.142510 6.339124 9.059084 10.473190 4.808730 10.900079 1.840018 0.000000 6.992010 7.472767 2.068225 3.881883 8.356936 7.001502 6.803411 5.633967 6.629316 6.074256 6.487249 4.316738 6.650975 6.924495 8.024892 6.950635 5.392406 3.329475 7.097566 4.058110 7.489682 7.479591 1.100274 3.938287 8.107180 6.728500 6.581393 4.300200 7.317433 8.948239 6.106554 7.605761 8.039178 8.558052 7.009141 0.000000 7.839629 7.958472 2.143854 2.409870 7.386619 6.885380 6.309062 4.976722 6.674483 5.013819 6.914769 3.951934 7.201773 6.752167 7.330002 7.277790 4.084468 2.713095 7.071163 2.828494 6.352991 8.278643 1.104418 2.974559 7.977354 6.804314 7.170247 4.371999 6.874190 8.344159 4.616403 7.427911 6.725449 9.380545 7.944995 1.813591 0.000000 6.136761 6.180687 2.129607 3.786009 7.192515 5.956260 5.694095 4.611068 5.408733 5.083989 5.481009 3.462812 5.559366 5.430212 6.848849 5.587796 4.623025 2.758362 5.535832 3.541440 6.414433 6.486446 1.105955 4.459090 7.045871 5.947957 5.847730 3.507878 5.753116 7.742725 5.408411 5.933666 7.012037 7.589677 6.149764 1.806938 1.811675 0.000000 10.135677 10.758321 3.781111 2.130925 6.841035 7.361793 6.445447 5.110914 7.971884 4.620740 8.457583 4.633487 9.313893 8.439509 7.131828 9.714496 3.475611 3.541137 9.327441 2.758339 5.677001 11.004431 4.456509 1.106191 8.270177 7.024719 8.378393 5.411682 8.316115 8.176155 3.553100 9.861347 5.760007 12.042401 10.916774 4.912030 4.009653 5.366544 0.000000 10.442307 10.878289 3.886062 2.068072 8.015243 8.384178 7.522800 6.099079 8.711681 5.637819 9.096869 5.403783 9.730881 9.019740 8.299691 10.006891 4.324879 4.063871 9.684506 3.329934 6.780476 11.131279 3.943832 1.100300 9.383751 8.115070 9.114704 6.103055 8.953195 9.377482 4.335491 10.116313 6.819489 12.212441 10.880198 4.223996 3.217390 4.920283 1.806807 0.000000 8.917932 9.623193 2.410676 2.143637 7.359557 7.023205 6.389834 5.036651 7.342685 4.976818 7.577304 4.095748 8.268682 7.847784 7.363333 8.719733 3.958643 2.834567 8.543677 2.714708 6.289488 9.734260 2.972037 1.104456 8.044308 6.616353 7.481946 4.614244 7.936289 8.389496 4.404489 9.124752 6.610940 10.788300 9.524095 3.208384 2.753025 4.008512 1.810977 1.813265 0.000000 C19H17NO4 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 0 306.2075999999998 AuxInfo=1/0/N:24,23,14,19,6,11,17,12,15,21,22,9,7,10,8,16,20,18,13,5,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:41OOOON2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s8;s9;s8;s1s11;s9;s5s7;s2s13;s10;s3s12;s14s16;s4s17s18;s5s10;s1s2;s3;s4;s6;s6;s11;s12;s14;s15;s17;s19;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3399918 0.1451126 0.1115992 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= 15931 NPrTT= 82365 LenC2= 13494 LenP2D= 42484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.56D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1088.15986990573 -1088.21277273067 -0.052902824941 -1088.34767190660 -0.134899175925 -1087.94561532481 0.402056581788 -1088.37661995017 -0.431004625357 -1088.41676233011 -0.040142379945 -1088.41735602624 -0.000593696131 -1088.41745003541 -0.000094009170 -1088.41745355522 -0.000003519806 -1088.41754520932 -0.000091654102 -1088.41754487200 0.000000337321 -1088.41754591350 -0.000001041499 -1088.41754611165 -0.000000198145 -1088.41754614998 -0.000000038332 -1088.41754615298 -0.000000003003 -1088.41754615301 -0.000000000030 -1088.41754615305 -0.000000000045 -1088.41754615305 0.000000000008 -1088.41754615 18 1.083276100439e+03 -6.417074181818e+03 2.306240127006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368098. IVT= 248148 IEndB= 248148 NGot= 4160749568 MDV= 3450779771 LenX= 3450779771 LenY= 3450704254 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= 37675 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132193. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 6.99D+02 1.53D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.38D+02 2.64D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.69D+00 8.84D-02. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 1.30D-03 3.28D-03. 99 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.29D-07 3.95D-05. 15 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.47D-11 6.11D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 3.74D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 609 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.477 -14.752 270.225 -13.677 7.923 155.930 443.823 -38.293 564.079 -52.102 37.827 331.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3320.800S 2017-05-11T19:25:56.000+02:00 -18.81364 -18.81279 -18.79077 -18.79065 -13.99626 -10.02059 -9.97466 -9.97328 -9.97292 -9.97114 -9.94753 -9.94726 -9.93587 -9.93153 -9.92884 -9.92747 -9.92540 -9.92370 -9.91896 -9.91751 -9.91644 -9.91532 -9.91523 -9.90802 -1.03016 -0.97408 -0.95366 -0.94718 -0.86252 -0.79423 -0.78766 -0.74486 -0.70528 -0.70409 -0.69088 -0.68325 -0.64691 -0.63596 -0.63167 -0.60811 -0.57722 -0.56783 -0.56285 -0.55898 -0.53415 -0.48408 -0.48068 -0.46942 -0.46730 -0.46393 -0.46357 -0.44767 -0.43915 -0.42087 -0.41884 -0.40998 -0.40563 -0.40261 -0.40151 -0.39759 -0.38492 -0.37792 -0.37517 -0.36925 -0.36406 -0.35659 -0.35600 -0.34503 -0.33359 -0.32615 -0.31997 -0.31853 -0.31701 -0.31274 -0.30563 -0.29084 -0.27407 -0.26191 -0.25840 -0.22772 -0.22371 -0.21769 -0.20296 -0.19948 -0.18454 -0.08411 -0.05710 -0.04186 -0.03197 -0.01799 0.01706 0.02347 0.03969 0.04793 0.04826 0.06578 0.08723 0.09241 0.09714 0.10250 0.10985 0.11315 0.11899 0.12294 0.12540 0.12796 0.14174 0.14403 0.14679 0.15159 0.15611 0.16029 0.16167 0.16850 0.16994 0.17115 0.17324 0.17531 0.18028 0.19160 0.20047 0.21093 0.21390 0.21797 0.22411 0.23181 0.23622 0.24099 0.24254 0.24802 0.25308 0.25671 0.26375 0.27181 0.27247 0.27966 0.28209 0.28992 0.29351 0.30176 0.30591 0.31318 0.31583 0.32012 0.33182 0.33785 0.33873 0.34261 0.34798 0.35706 0.36287 0.37320 0.37633 0.38083 0.38205 0.38441 0.39336 0.39828 0.40421 0.40968 0.41329 0.41880 0.42305 0.42826 0.43172 0.43513 0.45686 0.46068 0.46904 0.47497 0.47892 0.49510 0.49997 0.50215 0.51908 0.52574 0.55014 0.55635 0.55774 0.56244 0.58434 0.59335 0.60709 0.61424 0.62059 0.63115 0.63747 0.64364 0.65811 0.66879 0.67182 0.71255 0.71896 0.74021 0.75367 0.76650 0.77290 0.77818 0.79797 0.81088 0.82347 0.82558 0.82983 0.83149 0.85908 0.87262 0.88433 0.89470 0.91166 0.91890 0.92496 0.93887 0.94216 0.94845 0.95656 0.96771 0.98941 1.00212 1.00876 1.02731 1.03283 1.04454 1.05444 1.06846 1.07326 1.08880 1.10164 1.11736 1.13029 1.13684 1.14095 1.15382 1.17190 1.17757 1.18820 1.19577 1.21097 1.21975 1.25933 1.31424 1.32950 1.36249 1.41312 1.42958 1.45667 1.50449 1.71570 1.74474 1.74656 1.75612 22.26214 22.34021 22.45265 22.48044 22.50917 22.52644 22.53046 22.56372 22.58133 22.59080 22.62552 22.62987 22.67166 22.69676 22.70458 22.73025 22.73709 22.77493 22.79117 31.53100 41.52805 41.54054 41.54208 41.55778 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 O O O O N C C C 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 -0.271076 -0.265851 -0.296495 -0.296547 0.011921 -0.718682 0.426674 0.270835 0.557275 0.390271 -0.571798 -0.546250 0.206169 -0.374110 -0.555790 0.152411 -0.570894 0.207808 -0.329472 0.203119 -0.544215 -0.201597 -0.529855 -0.528851 0.235153 0.230926 0.258900 0.275796 0.248345 0.253784 0.258104 0.250693 0.260577 0.237589 0.235155 0.232121 0.255375 0.228945 0.225459 0.232519 0.255558 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 21 22 23 24 O O O O N C C C C C C C C C C C C C C C C C C C -0.271076 -0.265851 -0.296495 -0.296547 0.011921 -0.252602 0.426674 0.270835 0.557275 0.390271 -0.312898 -0.270454 0.206169 -0.125765 -0.302006 0.152411 -0.312790 0.207808 -0.078779 0.203119 -0.283638 0.271147 0.186586 0.184686 0.00000 1.21723354e-01 -1.54759651e+00 -2.63207485e-01 2.66477447e+02 -1.47515745e+01 2.70224591e+02 -1.36770720e+01 7.92309266e+00 1.55930262e+02 -62.8885 -0.0009 -0.0006 -0.0004 0.8017 2.2479 8.7688 17.2529 21.0630 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -62.8797 17.0223 20.9761 34.9691 68.9304 74.3733 107.8767 117.4762 132.9388 161.1348 164.2016 169.3619 194.4193 213.5409 219.0019 233.4308 255.6578 281.9191 311.3736 329.9209 353.1337 369.4754 407.2384 416.5127 419.0070 443.2242 486.1325 501.3025 543.8270 573.6599 581.1045 585.4492 593.3616 656.0334 664.3717 679.7468 703.1664 716.0857 737.7059 740.2393 748.6305 777.2126 778.9295 817.3445 840.7616 849.9013 866.7867 874.1759 890.0428 899.8519 913.8108 916.6570 934.2956 943.1955 949.9407 954.7875 977.3835 1037.2215 1058.3363 1063.9353 1099.2828 1112.8698 1115.0670 1117.9365 1119.0466 1131.5317 1149.5074 1157.1029 1170.2763 1185.0681 1201.7020 1232.3548 1248.8458 1261.0194 1269.1942 1273.8752 1305.1563 1324.7427 1364.7075 1366.8105 1393.4066 1398.7863 1405.5220 1423.9445 1435.9757 1439.8345 1453.7888 1458.7548 1462.9844 1466.9773 1477.3464 1477.5217 1486.2906 1487.1153 1489.0382 1552.3663 1562.0075 1610.8070 1627.1573 1630.8503 2972.4736 2975.7030 2978.3390 3010.5279 3019.6101 3074.5585 3077.5695 3088.2986 3109.4509 3122.1768 3125.9929 3126.7183 3144.7318 3148.7799 3157.3425 3169.8668 3179.7681 2.3021 6.0257 5.4010 4.8929 3.8543 4.8025 3.5550 4.2132 4.2096 1.1399 1.6169 1.7943 4.2302 4.4770 5.4976 4.4481 3.5754 5.5406 6.3864 4.3319 4.4041 5.5670 4.9096 3.4585 3.8294 4.8294 3.4392 5.6447 5.2489 4.9490 4.6784 4.7139 6.5109 5.8639 6.3188 9.3057 6.3542 4.8233 4.6474 4.1711 4.4074 4.1008 3.2009 1.4151 9.0492 3.6943 1.4629 1.5214 2.0636 2.5356 2.1106 3.5442 1.5312 1.5899 3.3154 2.3931 5.6461 4.7187 3.6610 1.4616 3.3719 1.2478 1.3520 2.8805 1.0406 1.4538 1.3615 1.5106 1.5375 1.5360 1.4947 1.3549 5.7347 1.7445 2.6120 1.7887 1.9935 2.1547 1.3167 4.1300 2.0062 3.7306 2.8333 1.3206 1.5207 3.8744 1.8188 1.0526 1.1949 1.3500 1.6561 1.1047 1.2400 1.3450 2.8021 7.1207 6.3852 7.8076 7.1240 8.1363 1.0601 1.0308 1.0307 1.0535 1.0999 1.1039 1.1043 1.1188 1.0905 1.0927 1.1030 1.1031 1.0896 1.0919 1.0928 1.0916 1.0957 0.0054 0.0010 0.0014 0.0035 0.0108 0.0157 0.0244 0.0343 0.0438 0.0174 0.0257 0.0303 0.0942 0.1203 0.1554 0.1428 0.1377 0.2595 0.3648 0.2778 0.3236 0.4478 0.4797 0.3535 0.3961 0.5590 0.4789 0.8358 0.9146 0.9596 0.9308 0.9519 1.3506 1.4869 1.6433 2.5334 1.8511 1.4572 1.4901 1.3466 1.4554 1.4595 1.1442 0.5570 3.7688 1.5722 0.6476 0.6850 0.9632 1.2097 1.0384 1.7546 0.7875 0.8334 1.7627 1.2854 3.1778 2.9910 2.4160 0.9748 2.4008 0.9105 0.9904 2.1210 0.7678 1.0967 1.0599 1.1917 1.2406 1.2710 1.2717 1.2124 5.2696 1.6345 2.4791 1.7101 2.0008 2.2279 1.4449 4.5459 2.2950 4.3006 3.2977 1.5777 1.8475 4.7323 2.2649 1.3197 1.5069 1.7117 2.1296 1.4209 1.6139 1.7525 3.6606 10.1103 9.1789 11.9359 11.1131 12.7499 5.5187 5.3778 5.3866 5.6258 5.9087 6.1481 6.1625 6.2867 6.2122 6.2758 6.3506 6.3540 6.3488 6.3785 6.4185 6.4623 6.5270 14.4523 0.2294 0.2409 0.0669 1.8929 0.1558 5.4920 4.3981 4.4981 0.1806 0.5419 0.5464 0.6691 5.1602 0.3204 5.0427 2.7980 7.8633 3.0101 0.7495 2.8786 1.1317 7.4423 6.3137 2.1888 5.7088 4.1646 4.6516 9.4344 1.7223 10.9777 5.2821 3.2497 5.4010 6.7033 0.6177 7.1843 5.0469 4.9848 4.5523 17.1268 10.5550 7.1454 41.1723 32.2781 7.2247 12.8848 2.1861 7.9616 41.7541 11.9647 37.1796 10.8301 15.2521 77.5951 13.4796 156.5873 19.1762 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