Gaussian 09 GINC-KIMIK2069 CBGUSER 000026395 EM64L-G09RevD.01 28-Apr-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 212.16259999999988 0 1 AuxInfo=1/0/N:13,14,8,9,17,15,5,4,12,11,6,16,7,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:37ONNCCC3C3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s2;s2;s3s7;s3s6;s7;s8;s9;s10;s1s12;s15s16;s4;s4;s5;s5;s8;s8;s9;s9;s11;s3;s12;s13;s13;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-573.inp" -scrdir="/scratch/" chk=000026395.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 14 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 15.9949146 14.0030740 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 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 2 2 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 15 15 16 17 16 37 4 8 9 10 11 27 5 18 19 6 20 21 7 11 10 12 13 22 23 14 24 25 15 26 16 28 29 30 31 32 33 34 17 35 17 36 1.363 0.9726 1.4589 1.4637 1.4636 1.3766 1.3692 1.0106 1.5399 1.0987 1.0955 1.4767 1.0942 1.0983 1.423 1.3758 1.3965 1.4091 1.5147 1.0973 1.0929 1.5147 1.0975 1.095 1.3994 1.0812 1.3996 1.0866 1.0956 1.0945 1.0961 1.0955 1.0944 1.0961 1.3979 1.0848 1.3934 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 8 10 10 11 2 2 2 5 5 18 4 4 4 6 6 20 5 5 7 6 6 10 2 2 2 13 13 22 2 2 2 14 14 24 3 3 7 3 3 6 7 7 16 8 8 8 29 29 30 9 9 9 32 32 33 10 10 17 1 1 12 15 15 16 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 37 8 9 9 11 27 27 5 18 19 18 19 19 6 20 21 20 21 21 7 11 11 10 12 12 13 22 23 22 23 23 14 24 25 24 25 25 7 15 15 6 26 26 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 12 17 17 16 36 36 108.9299 110.5853 110.5923 110.3214 110.1721 124.8678 124.9601 111.9125 111.1752 111.0645 109.8058 105.7145 106.9128 112.9637 111.8821 109.4169 106.5069 109.5427 106.2767 126.5528 125.7281 107.7191 107.0639 134.1599 118.7762 111.4905 111.9825 111.1104 109.9303 104.4153 107.5796 111.4864 111.8662 110.4618 109.5779 105.6753 107.5146 107.1187 130.2241 122.6572 107.9262 120.4558 131.618 119.1919 120.2377 120.5703 111.8197 112.5284 109.6446 108.9141 107.2423 106.4172 111.9243 112.5944 109.5049 109.0799 107.1507 106.292 117.5531 121.4672 120.9797 119.5222 119.6902 120.7875 121.0341 119.0395 119.9263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 11 11 27 27 10 10 27 27 2 2 2 18 18 18 19 19 19 4 4 20 20 21 21 5 5 11 11 5 5 7 7 6 6 12 12 6 6 10 10 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 7 7 7 7 28 28 10 10 35 35 1 1 12 12 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 17 5 18 19 5 18 19 13 22 23 13 22 23 14 24 25 14 24 25 7 15 7 15 6 26 6 26 6 20 21 6 20 21 6 20 21 7 11 7 11 7 11 10 12 10 12 3 26 3 26 3 15 3 15 16 28 16 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 35 17 35 1 17 1 17 16 36 16 36 15 36 15 36 0.0501 179.9745 -59.9927 63.202 -177.8823 177.5 -59.3053 59.6104 177.3415 -59.0167 61.314 -59.9931 63.6487 -176.0206 -57.3439 65.7493 -174.5244 179.9948 -56.912 62.8143 0.0208 -179.9904 -179.977 0.0118 -0.0125 -179.9624 179.9853 0.0354 -178.7637 61.0556 -56.4491 57.2707 -62.91 179.5853 -57.7243 -177.905 64.5903 -89.9729 90.004 33.2395 -146.7836 147.7829 -32.2401 179.9936 -0.0135 0.0133 -179.9938 -179.9813 -0.039 -0.0007 179.9415 -0.0206 179.9896 179.9852 -0.0046 -179.9943 0.1033 -0.002 -179.9044 -48.3036 74.6583 -167.1155 -173.1012 -50.1393 68.0868 71.7534 -165.2847 -47.0585 -47.4655 75.8438 -166.1375 -171.8549 -48.5455 69.4731 72.5787 -164.112 -46.0933 -179.983 0.0092 0.0043 179.9965 179.9324 0.0089 -0.1656 179.911 0.0028 -179.9846 -179.9895 0.0231 -179.9328 0.0545 -0.0094 179.9778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51138 LenC2= 9077 LenP2D= 29374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.90D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00241 0.00332 0.00575 0.00747 0.00855 0.01040 0.01574 0.01959 0.02016 0.02028 0.02041 0.02052 0.02092 0.02107 0.02134 0.02138 0.02150 0.02179 0.02198 0.02244 0.02628 0.04160 0.04291 0.04491 0.04810 0.05428 0.05548 0.05620 0.05626 0.05646 0.05694 0.05748 0.05776 0.09422 0.09521 0.09591 0.09631 0.12741 0.12968 0.13011 0.13386 0.15213 0.15898 0.15964 0.15998 0.16002 0.16004 0.16013 0.16015 0.16054 0.16090 0.16230 0.16585 0.19100 0.19871 0.21705 0.22181 0.22437 0.22502 0.23759 0.24298 0.24640 0.24895 0.25380 0.26178 0.27570 0.29291 0.31080 0.31780 0.33802 0.33895 0.33971 0.34007 0.34121 0.34180 0.34208 0.34243 0.34305 0.34352 0.34390 0.34465 0.34741 0.34986 0.35139 0.35323 0.35430 0.35841 0.35957 0.37118 0.39063 0.39869 0.40223 0.41340 0.41559 0.43642 0.44857 0.45467 0.45892 0.46349 0.47515 0.49099 0.50222 0.51387 0.52844 RFO step: Lambda=-9.03924133D-08. 1 2 3 0.00147326 0.00000153 0.00000000 0.00000105 0.00000011 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.67355 1.86888 2.80894 2.81266 2.81295 2.64887 2.65000 1.92169 2.93675 2.11396 2.08701 2.85179 2.09485 2.08834 2.74807 2.63973 2.71973 2.68814 2.91176 2.11832 2.09035 2.91178 2.11705 2.08886 2.66961 2.05777 2.66085 2.07492 2.08601 2.08817 2.09060 2.08616 2.08844 2.09058 2.65720 2.07027 2.69421 2.06689 1.92675 1.95973 1.96941 1.96759 1.90237 2.18990 2.19083 1.96153 1.94943 1.89847 1.91287 1.88407 1.85305 1.97078 1.90372 1.87940 1.91766 1.93373 1.85445 2.21538 2.21201 1.85566 1.87841 2.32603 2.07871 1.97465 1.94258 1.87946 1.91647 1.89043 1.85522 1.96946 1.94404 1.88162 1.91621 1.89138 1.85656 1.86933 2.28217 2.13167 1.91900 2.11301 2.25116 2.06636 2.10709 2.10973 1.91992 1.95453 1.92890 1.88294 1.89884 1.87703 1.92033 1.95263 1.92872 1.88339 1.89888 1.87828 2.05946 2.12552 2.09820 2.14242 2.01301 2.12776 2.10241 2.11702 2.06375 -0.00481 3.13829 -1.41437 0.74396 2.78358 2.62190 -1.50296 0.53666 2.70920 -1.40624 0.62066 -1.32611 0.84163 2.86853 -1.31808 0.84652 2.87711 2.72227 -1.39632 0.63427 0.00129 -3.13523 3.12886 -0.00766 -0.00134 3.13406 -3.12890 0.00650 3.10802 0.97067 -1.03472 0.92945 -1.20790 3.06990 -1.08155 3.06429 1.05889 -1.27988 1.84205 0.84965 -2.31160 2.89349 -0.26776 3.12516 -0.02617 -0.00001 3.13184 -3.12440 0.02402 0.00082 -3.13395 -0.00078 3.13627 -3.13426 0.00280 -3.13153 0.00699 -0.00057 3.13796 -1.01002 1.08372 -3.10712 3.09123 -1.09821 0.99414 1.07222 -3.11723 -1.02488 -1.02652 1.06682 -3.12382 3.07684 -1.11301 0.97954 1.05584 -3.13401 -1.04146 3.13415 -0.00660 -0.00172 3.14072 3.14054 -0.00266 0.00201 -3.14118 -0.00153 -3.14141 3.13923 -0.00064 -3.13929 0.00064 0.00380 -3.13946 0.00000 0.00000 -0.00006 -0.00007 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00003 -0.00007 0.00006 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00003 -0.00006 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00002 -0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00002 0.00002 0.00005 -0.00001 0.00001 0.00000 0.00022 0.00010 -0.00012 0.00000 -0.00030 0.00007 -0.00016 0.00012 0.00014 -0.00019 0.00008 0.00003 0.00005 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00012 0.00014 -0.00012 0.00002 -0.00016 -0.00002 0.00030 0.00005 -0.00012 -0.00006 -0.00015 -0.00005 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00003 0.00006 -0.00003 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-0.00011 -0.00006 -0.00001 0.00015 0.00020 -0.00052 -0.00039 -0.00050 -0.00063 -0.00051 -0.00061 -0.00049 -0.00036 -0.00046 -0.00006 0.00001 -0.00016 -0.00014 -0.00007 -0.00025 -0.00002 0.00005 -0.00013 0.00030 0.00025 0.00000 -0.00006 -0.00005 -0.00007 -0.00011 -0.00013 0.00008 0.00003 0.00013 0.00008 -0.00006 -0.00001 -0.00004 0.00001 2.67362 1.86888 2.80876 2.81243 2.81287 2.64888 2.65002 1.92170 2.93679 2.11403 2.08702 2.85181 2.09487 2.08831 2.74798 2.63979 2.71971 2.68815 2.91179 2.11833 2.09036 2.91181 2.11704 2.08884 2.66963 2.05777 2.66084 2.07492 2.08600 2.08821 2.09062 2.08612 2.08845 2.09061 2.65720 2.07028 2.69422 2.06690 1.92672 1.95976 1.96938 1.96759 1.90236 2.18989 2.19085 1.96181 1.94949 1.89847 1.91272 1.88377 1.85314 1.97050 1.90400 1.87944 1.91755 1.93382 1.85445 2.21529 2.21210 1.85566 1.87845 2.32596 2.07874 1.97475 1.94266 1.87952 1.91640 1.89028 1.85520 1.96962 1.94404 1.88162 1.91618 1.89129 1.85651 1.86933 2.28218 2.13167 1.91898 2.11303 2.25116 2.06632 2.10705 2.10981 1.91994 1.95471 1.92877 1.88294 1.89888 1.87692 1.92041 1.95266 1.92865 1.88338 1.89896 1.87816 2.05944 2.12547 2.09828 2.14240 2.01300 2.12778 2.10242 2.11701 2.06375 -0.00485 3.13827 -1.41325 0.74514 2.78490 2.62301 -1.50179 0.53797 2.70870 -1.40670 0.62025 -1.32662 0.84117 2.86812 -1.32015 0.84452 2.87505 2.72016 -1.39835 0.63218 0.00170 -3.13509 3.12913 -0.00766 -0.00182 3.13367 -3.12924 0.00625 3.10799 0.97078 -1.03479 0.92925 -1.20796 3.06966 -1.08161 3.06436 1.05879 -1.28144 1.84038 0.84817 -2.31319 2.89201 -0.26935 3.12499 -0.02615 -0.00010 3.13194 -3.12397 0.02435 0.00116 -3.13371 -0.00098 3.13632 -3.13461 0.00268 -3.13160 0.00698 -0.00042 3.13816 -1.01054 1.08333 -3.10761 3.09060 -1.09872 0.99353 1.07173 -3.11759 -1.02534 -1.02658 1.06683 -3.12398 3.07669 -1.11308 0.97929 1.05582 -3.13396 -1.04159 3.13445 -0.00635 -0.00172 3.14067 3.14048 -0.00274 0.00191 -3.14131 -0.00145 -3.14138 3.13937 -0.00057 -3.13935 0.00063 0.00376 -3.13945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.006796 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.012633e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 15 15 16 17 16 37 4 8 9 10 11 27 5 18 19 6 20 21 7 11 10 12 13 22 23 14 24 25 15 26 16 28 29 30 31 32 33 34 17 35 17 36 1.4148 0.989 1.4864 1.4884 1.4885 1.4017 1.4023 1.0169 1.5541 1.1187 1.1044 1.5091 1.1085 1.1051 1.4542 1.3969 1.4392 1.4225 1.5408 1.121 1.1062 1.5408 1.1203 1.1054 1.4127 1.0889 1.4081 1.098 1.1039 1.105 1.1063 1.1039 1.1052 1.1063 1.4061 1.0955 1.4257 1.0938 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 4 8 10 10 11 2 2 2 5 5 18 4 4 4 6 6 20 5 5 7 6 6 10 2 2 2 13 13 22 2 2 2 14 14 24 3 3 7 3 3 6 7 7 16 8 8 8 29 29 30 9 9 9 32 32 33 10 10 17 1 1 12 15 15 16 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 37 8 9 9 11 27 27 5 18 19 18 19 19 6 20 21 20 21 21 7 11 11 10 12 12 13 22 23 22 23 23 14 24 25 24 25 25 7 15 15 6 26 26 16 28 28 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 12 17 17 16 36 36 110.3947 112.2841 112.8387 112.7344 108.9975 125.4719 125.5253 112.3876 111.6941 108.7744 109.5992 107.9494 106.1721 112.9174 109.0754 107.6819 109.8741 110.7948 106.2519 126.932 126.7389 106.3217 107.6251 133.2716 119.1011 113.1393 111.3017 107.6852 109.8054 108.3138 106.2965 112.842 111.3854 107.8086 109.7905 108.368 106.3731 107.1049 130.759 122.1355 109.9506 121.0665 128.9817 118.3938 120.7274 120.8785 110.0036 111.9863 110.5176 107.8848 108.7955 107.5457 110.0268 111.8775 110.5073 107.9103 108.798 107.6173 117.9986 121.7832 120.2182 122.7516 115.3368 121.9116 120.4591 121.2964 118.2444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 11 11 27 27 10 10 27 27 2 2 2 18 18 18 19 19 19 4 4 20 20 21 21 5 5 11 11 5 5 7 7 6 6 12 12 6 6 10 10 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 7 7 7 7 28 28 10 10 35 35 1 1 12 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 16 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 17 5 18 19 5 18 19 13 22 23 13 22 23 14 24 25 14 24 25 7 15 7 15 6 26 6 26 6 20 21 6 20 21 6 20 21 7 11 7 11 7 11 10 12 10 12 3 26 3 26 3 15 3 15 16 28 16 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 17 35 17 35 1 17 1 17 16 36 16 36 15 36 15 -0.2757 179.8106 -81.0374 42.6258 159.4872 150.2237 -86.1131 30.7483 155.2258 -80.5717 35.5611 -75.9807 48.2218 164.3546 -75.5202 48.5018 164.8461 155.9744 -80.0035 36.3408 0.074 -179.6352 179.2704 -0.4388 -0.077 179.5683 -179.2728 0.3725 178.0766 55.6154 -59.285 53.2537 -69.2074 175.8921 -61.9682 175.5706 60.6702 -73.3318 105.5418 48.6815 -132.445 165.7849 -15.3416 179.0586 -1.4996 -0.0008 179.441 -179.0149 1.376 0.0469 -179.5622 -0.0448 179.6951 -179.5796 0.1603 -179.4236 0.4007 -0.0325 179.7918 -57.8699 62.0926 -178.0246 177.1146 -62.9229 56.9599 61.4336 -178.604 -58.7212 -58.8152 61.1243 -178.9815 176.2897 -63.7708 56.1234 60.4951 -179.5654 -59.6711 179.5735 -0.3781 -0.0983 179.9501 179.9394 -0.1525 0.1154 -179.9766 -0.0876 -179.9893 179.8647 -0.037 -179.8678 0.0369 0.2178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 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0.51508 0.25942 0.52062 0.30344 0.52425 0.25556 0.52090 0.30055 0.52300 0.24890 0.51845 0.20972 0.49898 0.19962 0.51945 0.25703 0.51159 0.25288 0.51803 0.25995 0.51491 0.27077 0.51180 0.25565 0.51775 0.25648 0.51484 0.26707 0.51995 0.24822 0.51501 0.23630 0.49440 0.15482 0.9049 -1.6892 -0.1166 1.9199 -105.7418 -88.4191 -106.9122 14.6575 -2.3179 1.3411 -5.3841 11.9386 -6.5545 14.6575 -2.3179 1.3411 -64.0479 -37.4596 6.3032 -30.7536 -50.0333 -15.5185 -6.9150 -1.1884 12.0889 -3.1418 -5649.9466 -1253.4888 -533.6580 196.6587 -13.6910 94.8360 -32.5207 12.3690 -16.9512 -1230.5723 -1073.8900 -344.8880 17.1852 -7.8213 -4.5222 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 0 212.16259999999988 AuxInfo=1/0/N:13,14,8,9,17,15,5,4,12,11,6,16,7,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:37ONNCCC3C3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s2;s2;s3s7;s3s6;s7;s8;s9;s10;s1s12;s15s16;s4;s4;s5;s5;s8;s8;s9;s9;s11;s3;s12;s13;s13;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.953086 0.000000 5.586755 6.037606 0.000000 5.959610 1.486427 4.633432 0.000000 5.757756 2.526699 3.755729 1.554064 0.000000 5.101966 3.869378 2.292283 2.553232 1.509102 0.000000 3.752542 4.725431 2.285363 3.372549 2.651306 1.454218 0.000000 6.574111 1.488397 6.788239 2.470358 3.213865 4.526183 5.080751 0.000000 7.959799 1.488547 6.960290 2.478475 3.797829 4.985156 5.831034 2.478616 0.000000 4.203669 5.984578 1.401719 4.559012 3.803594 2.335281 1.439220 6.476208 6.984702 0.000000 6.011766 4.887684 1.402318 3.586389 2.598193 1.396885 2.282060 5.755701 5.833613 2.282775 0.000000 2.477841 4.925197 3.624710 3.759621 3.340539 2.640867 1.422502 4.890330 6.048216 2.467037 3.689126 0.000000 7.856940 2.528229 8.043996 3.807984 4.323203 5.754652 6.422928 1.540836 3.174010 7.817346 6.915288 6.248819 0.000000 9.008786 2.524025 7.031083 3.164676 4.235546 5.312460 6.385800 3.814116 1.540846 7.347648 5.826149 6.900002 4.310762 0.000000 3.705828 7.149331 2.558554 5.733314 5.092938 3.686446 2.496010 7.494093 8.122956 1.412698 3.670441 2.882882 8.871966 8.586182 0.000000 1.414781 6.268553 4.172040 5.094479 4.727064 3.849624 2.431275 6.156262 7.315694 2.792108 4.642629 1.408063 7.510835 8.188895 2.458120 0.000000 2.400132 7.257545 3.772668 5.942030 5.454449 4.263793 2.838451 7.343594 8.255809 2.416191 4.646215 2.477432 8.724838 8.949429 1.406129 1.425715 0.000000 5.078186 2.165682 4.696269 1.118659 2.198365 2.761336 3.073380 2.635058 2.984637 4.311856 3.926568 3.113064 4.152233 3.931453 5.291065 4.341266 5.288456 0.000000 6.563010 2.117980 4.500377 1.104398 2.166254 2.797124 3.720756 3.387893 2.522763 4.651677 3.454213 4.345675 4.632747 2.731411 5.858517 5.593667 6.246464 1.777440 0.000000 5.474614 2.742800 4.376488 2.184038 1.108547 2.154923 2.907588 2.900512 4.195476 4.195929 3.364803 3.229513 3.870222 4.874069 5.356883 4.609438 5.511106 2.583745 3.080434 0.000000 6.818137 2.747820 4.099826 2.163245 1.105105 2.163977 3.528282 3.649667 3.893129 4.473356 2.753380 4.379766 4.469706 3.984438 5.840529 5.742706 6.362239 3.092363 2.470206 1.770827 0.000000 6.350065 2.164284 7.231672 2.925732 3.938088 5.062171 5.384317 1.120969 2.677738 6.770643 6.330795 4.980092 2.191166 4.191314 7.652732 6.108066 7.353301 2.696575 3.747320 3.691496 4.534390 0.000000 5.775506 2.106953 6.238765 2.519331 2.785738 3.979854 4.389140 1.106167 3.397150 5.817546 5.295167 4.100261 2.160766 4.618971 6.783226 5.361322 6.577313 2.554831 3.597745 2.162950 3.388524 1.782155 0.000000 7.611876 2.164944 6.992385 2.681733 4.198731 5.158287 5.791644 2.930450 1.120294 6.895586 6.022608 5.894281 3.876218 2.190477 7.914793 7.042260 7.967122 2.801765 2.598003 4.652130 4.510014 2.717518 3.781702 0.000000 8.587326 2.108099 7.972329 3.397698 4.612473 5.907525 6.720434 2.536400 1.105376 7.945265 6.823180 6.807741 2.724327 2.160901 9.061285 8.067069 9.102918 3.825361 3.601034 4.813398 4.668267 2.647882 3.611794 1.781872 0.000000 7.093908 5.099726 2.174453 3.961343 3.006674 2.247403 3.351098 6.134749 5.929697 3.310287 1.088926 4.739216 7.159754 5.650672 4.655158 5.730255 5.706548 4.532804 3.655818 3.855200 2.747071 6.808302 5.792297 6.237559 6.912614 0.000000 6.330595 6.943958 1.016914 5.549112 4.686424 3.268400 3.269432 7.762857 7.796662 2.157149 2.158203 4.553736 8.999480 7.734947 2.924188 4.929945 4.286082 5.647257 5.303297 5.336947 4.904644 8.214894 7.237370 7.822213 8.831626 2.557298 0.000000 2.748141 4.301104 4.481953 3.384685 3.160049 2.982559 2.196642 4.009325 5.465605 3.470912 4.257157 1.097999 5.328801 6.495635 3.980820 2.185217 3.472831 2.673940 4.181107 2.812627 4.240196 4.045424 3.180227 5.346990 6.100565 5.220269 5.461149 0.000000 8.235580 2.775927 7.887761 3.975695 4.150932 5.627691 6.453259 2.180910 3.597243 7.797556 6.682753 6.449565 1.103868 4.429143 8.932898 7.767633 8.907180 4.537749 4.771371 3.658299 4.067817 3.107317 2.504369 4.483123 3.274508 6.814638 8.805818 5.614182 0.000000 8.702496 2.838847 8.737649 4.280024 5.028819 6.477889 7.214222 2.206832 2.937769 8.580652 7.567083 7.091873 1.105011 3.982071 9.662378 8.354274 9.549457 4.663598 4.919008 4.753869 5.082233 2.574411 3.099006 3.655347 2.150863 7.727745 9.668350 6.193911 1.785715 0.000000 7.824076 3.478342 8.674107 4.613664 5.040291 6.389324 6.879073 2.189292 4.144966 8.306574 7.630921 6.500863 1.106299 5.375275 9.254669 7.661151 8.957330 4.769016 5.528167 4.406726 5.302000 2.514554 2.495481 4.697927 3.633153 7.969086 9.656321 5.492593 1.797039 1.783821 0.000000 9.537319 2.778108 7.316896 3.596240 4.347346 5.548307 6.754103 3.987321 2.181275 7.729894 6.010514 7.333426 4.164558 1.103946 9.037732 8.683810 9.452144 4.524833 3.319506 4.889087 3.855190 4.589250 4.744389 3.106578 2.498974 5.709823 8.004527 6.906300 4.032312 3.833488 5.263598 0.000000 8.684912 2.824579 6.190537 2.916593 3.875463 4.708504 5.812759 4.272179 2.205591 6.619567 5.031180 6.494586 5.017770 1.105153 7.869164 7.745100 8.358899 3.707612 2.154034 4.714179 3.611585 4.667744 4.891496 2.577873 3.098143 4.802208 6.824750 6.260052 5.071245 4.868699 6.077810 1.786182 0.000000 9.811597 3.475522 7.924091 4.132639 5.301993 6.311690 7.326172 4.625370 2.189160 8.243560 6.774140 7.801307 5.018333 1.106287 9.438464 9.039082 9.786986 4.761726 3.616550 5.946673 5.078060 4.824728 5.526718 2.508536 2.501980 6.573824 8.585168 7.392781 5.237554 4.487297 6.036247 1.797120 1.784741 0.000000 4.574121 8.108871 2.907816 6.664533 5.998460 4.529892 3.494854 8.533928 9.033466 2.196876 4.225247 3.978384 9.910102 9.387484 1.095542 3.452103 2.174404 6.273218 6.680390 6.328719 6.651002 8.705793 7.842747 8.813636 10.007313 5.082033 2.888134 5.076284 9.937498 10.684815 10.322039 9.837570 8.596860 10.212647 0.000000 2.568166 8.270600 4.716409 6.976878 6.536676 5.357061 3.931237 8.286100 9.238156 3.423051 5.690131 3.447275 9.662749 9.969548 2.184337 2.169069 1.093754 6.261133 7.276683 6.554074 7.453536 8.219844 7.511871 8.889190 10.065410 6.732946 5.096835 4.347978 9.886145 10.490845 9.829732 10.504872 9.382421 10.777109 2.525706 0.000000 0.988968 6.455735 6.010261 5.630998 5.536518 5.139512 3.942394 5.906584 7.465747 4.687236 6.220465 2.534276 7.123799 8.626101 4.437787 1.988679 3.243971 4.724765 6.347414 5.135149 6.613574 5.623388 5.114167 7.139255 7.995987 7.273380 6.844189 2.382262 7.563201 7.968655 7.007144 9.135797 8.417586 9.420283 5.389153 3.541517 0.000000 0.7220138 0.2241603 0.1857354 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= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 10153 NPrTT= 51138 LenC2= 9021 LenP2D= 29101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.62D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -728.848881558115 -728.956882470545 -0.108000912430 -729.171002351331 -0.214119880786 -729.179483137750 -0.008480786419 -729.205494760127 -0.026011622378 -729.206794734452 -0.001299974324 -729.206852464600 -0.000057730148 -729.206865283693 -0.000012819093 -729.206728164433 0.000137119259 -729.206727896102 0.000000268331 -729.206728510580 -0.000000614478 -729.206728612104 -0.000000101524 -729.206728622645 -0.000000010540 -729.206728623149 -0.000000000505 -729.206728623237 -0.000000000088 -729.206728623201 0.000000000036 -729.206728623 16 7.268051046246e+02 -4.061707478877e+03 1.423640404311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.56024771e-01 -6.64581416e-01 -4.58780176e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 7 7 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 -0.022137116 0.027319132 -0.008500340 0.001562912 -0.000467234 0.004300353 -0.023080306 -0.026254063 -0.004389804 -0.009655104 -0.008501875 0.012728435 0.002960220 0.003151286 0.004514178 0.018840453 0.001822122 0.004203721 0.008436285 0.020526696 -0.000439523 0.010301481 -0.001306338 0.015687324 0.010944857 -0.012814720 0.002432092 -0.024712992 -0.009492055 -0.006163934 0.007203600 -0.009555696 0.002355353 0.005662378 -0.002476287 0.001722700 0.009753260 0.012300750 0.001158175 0.003210804 -0.007487336 -0.013065224 -0.000996206 0.000225760 -0.000226915 0.024522081 -0.015702342 0.008380630 -0.024206732 -0.009967265 -0.005803623 -0.008024302 0.008410949 -0.009788500 0.003063259 -0.003742941 -0.002664334 0.003134180 0.007597913 0.002528070 0.006361883 -0.001980163 0.001840388 -0.007247943 0.010064831 -0.009909340 -0.008342787 -0.004376430 0.002362379 -0.004523445 0.010941086 -0.010042440 0.003277238 0.005530173 0.005201022 0.005102848 -0.002068153 0.002088188 -0.003914251 -0.004665915 -0.000443800 0.006168977 0.005921245 0.001111281 0.001259186 -0.005640985 0.001549601 0.005349466 0.000816039 -0.003890113 -0.000197406 0.005984124 0.003950850 -0.000239673 -0.002666494 0.005503104 -0.005095130 -0.003326335 -0.002342507 0.005179113 -0.000435578 -0.004917045 -0.006198376 -0.003460916 -0.001380614 -0.003333349 0.004244624 -0.001298108 0.009610638 0.011532389 0.001648318 0.027319132 0.009134239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.227187005277 -729.227252764713 -0.000065759437 -729.227251690432 0.000001074281 -729.227343877953 -0.000092187521 -729.227344015951 -0.000000137998 -729.227344080425 -0.000000064474 -729.227344122529 -0.000000042104 -729.227344126488 -0.000000003959 -729.227344126734 -0.000000000246 -729.227344126778 -0.000000000044 -729.227344126786 -0.000000000008 -729.227344127 11 7.254923429913e+02 -4.018923131260e+03 1.403109386842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 402653184 MDV= 157066651 LenX= 157066651 LenY= 157022110 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.779603 -14.038057 -13.978468 -9.954814 -9.930680 -9.926292 -9.914291 -9.912386 -9.909788 -9.905835 -9.900909 -9.898538 -9.895656 -9.894653 -9.890734 -9.878754 -9.877624 -0.955200 -0.891267 -0.826959 -0.759328 -0.723758 -0.680883 -0.678094 -0.661624 -0.652048 -0.628573 -0.574262 -0.563926 -0.554116 -0.533548 -0.502514 -0.496362 -0.491793 -0.467455 -0.434763 -0.422502 -0.418111 -0.401702 -0.391730 -0.387260 -0.381370 -0.377547 -0.370499 -0.357814 -0.348577 -0.343230 -0.333643 -0.331566 -0.325826 -0.323944 -0.311627 -0.304689 -0.302503 -0.301667 -0.288650 -0.281150 -0.276987 -0.259226 -0.237435 -0.180963 -0.170799 -0.152715 -0.041279 0.002503 0.028929 0.038810 0.055291 0.073398 0.087825 0.091023 0.102389 0.108589 0.117812 0.119911 0.121730 0.125495 0.132121 0.136864 0.150648 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57.408335 57.405048 57.382302 57.383399 57.400463 57.392377 57.395634 57.391092 57.382572 80.072668 80.071974 105.845289 7.254923429913D+02 PT4892.600S 2017-04-28T21:18:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N 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 -0.419041 -0.038337 -0.369810 -0.366569 -0.590865 0.411107 0.161808 -0.313839 -0.322711 0.210684 -0.467588 -0.661887 -0.745404 -0.746372 -0.331674 0.310065 -0.367393 0.191604 0.236462 0.215148 0.225501 0.175940 0.220197 0.178549 0.228107 0.271837 0.301396 0.223519 0.235524 0.222024 0.214313 0.232546 0.225768 0.218084 0.231834 0.248690 0.350783 0.00000 -9.92629 -9.91429 -9.91239 -9.90979 -9.90584 -9.90091 -9.89854 -9.89566 -9.89465 -9.89073 -9.87875 -9.87762 -0.95520 -0.89127 -0.82696 -0.75933 -0.72376 -0.68088 -0.67809 -0.66162 -0.65205 -0.62857 -0.57426 -0.56393 -0.55412 -0.53355 -0.50251 -0.49636 -0.49179 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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 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 -18.77960 -14.03806 -13.97847 -9.95481 -9.93068 -9.92629 -9.91429 -9.91239 -9.90979 -9.90584 -9.90091 -9.89854 -9.89566 -9.89465 -9.89073 -9.87875 -9.87762 -0.95520 -0.89127 -0.82696 -0.75933 -0.72376 -0.68088 -0.67809 -0.66162 -0.65205 -0.62857 -0.57426 -0.56393 -0.55412 -0.53355 -0.50251 -0.49636 -0.49179 -0.46746 -0.43476 -0.42250 -0.41811 -0.40170 -0.39173 -0.38726 -0.38137 -0.37755 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0.04872 0.20186 0.13701 1.17425 0.81412 0.72140 0.67729 0.87121 0.92398 0.88267 0.11547 0.25310 0.13205 1.17429 0.81401 0.74313 0.38670 0.89719 0.88474 0.83253 -0.18731 -0.15991 0.20817 1.17430 0.81381 0.74747 0.49460 0.89491 0.91637 0.81234 -0.12905 -0.08817 0.20907 1.17436 0.81424 0.73372 0.61652 0.90928 0.80508 0.90524 0.13268 0.08451 0.14304 1.17436 0.81426 0.73409 0.61321 0.87934 0.89493 0.84607 0.13892 0.10421 0.12174 1.17430 0.81399 0.75601 0.31391 0.94589 0.80688 0.84951 -0.07670 0.00378 0.19580 1.17435 0.81415 0.75146 0.52736 0.79868 0.96600 0.83144 0.13430 0.18182 0.26572 1.17426 0.81405 0.73585 0.57301 0.90319 0.91594 0.83042 0.16275 0.19882 0.28712 1.17426 0.81434 0.72730 0.67557 0.88312 0.91849 0.90201 0.15820 0.21721 0.20628 1.17426 0.81434 0.72744 0.67609 0.91196 0.86797 0.92303 0.22035 0.13183 0.22616 1.17433 0.81416 0.74605 0.52618 0.91200 0.92273 0.79468 0.09023 0.08434 0.25162 1.17446 0.81401 0.77118 0.32702 0.94709 0.75236 0.82605 -0.07317 -0.01308 0.19551 1.17434 0.81415 0.74775 0.55114 0.91610 0.90761 0.80232 0.14343 0.04070 0.25245 0.51396 0.27840 0.51761 0.26873 0.51323 0.28385 0.51221 0.26094 0.51236 0.30264 0.51859 0.27981 0.51281 0.30049 0.51818 0.27942 0.51503 0.21671 0.49449 0.20312 0.51343 0.26350 0.50895 0.26225 0.51246 0.27964 0.50966 0.28579 0.50917 0.26396 0.51254 0.27810 0.50964 0.28519 0.51493 0.25697 0.51143 0.24131 0.48671 0.16567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N 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 -0.445219 -0.102935 -0.404072 -0.367353 -0.565545 0.406470 0.154351 -0.318681 -0.321126 0.216628 -0.445291 -0.595424 -0.676779 -0.673442 -0.316321 0.278583 -0.350001 0.207641 0.213663 0.202924 0.226856 0.184995 0.201597 0.186702 0.202405 0.268262 0.302390 0.223074 0.228797 0.207903 0.204555 0.226879 0.209360 0.205167 0.228105 0.247260 0.347619 0.00000 4.14439858e-01 -6.74868456e-01 -1.17701007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0534 -1.7153 -0.2992 2.0351 -104.0860 -88.1796 -107.7712 14.9521 -1.7067 1.5537 -4.0738 11.8327 -7.7589 14.9521 -1.7067 1.5537 -62.7115 -35.7986 2.9282 -29.6326 -52.6440 -17.0370 -4.4820 -0.8707 10.3690 -2.5270 -5738.1864 -1369.0023 -484.0581 206.8424 68.7880 105.2213 -42.3561 82.5734 -36.5746 -1263.2344 -1097.1117 -363.9356 -1.0942 23.7001 -16.5377 0 -729.2273441 5.142E-9 1.976E-5 -3.0287478,8.7972954,-5.7685476,11.1164899,-1.268888,1.1551609 C01 [X(C14H20N2O1)] 0.4144399 -0.6748685 -0.117701 @ 0.000008610 0.000006417 0.000001093 -0.000024104 0.000018775 -0.000022940 0.000004084 -0.000007730 -0.000023980 0.000084692 0.000046562 -0.000007415 0.000006920 0.000004189 0.000013513 -0.000007399 0.000042132 -0.000020888 0.000012450 -0.000033585 0.000020019 -0.000018094 -0.000098231 -0.000037403 -0.000040915 0.000026518 0.000029902 0.000004577 0.000010061 0.000028585 -0.000006464 -0.000026144 0.000012092 0.000009978 0.000016776 -0.000002544 -0.000007378 -0.000020049 0.000006487 0.000033821 -0.000001698 0.000035569 -0.000022668 0.000005094 -0.000002819 -0.000018558 -0.000003776 -0.000004288 0.000018767 0.000005399 0.000003540 -0.000020389 0.000012965 -0.000010113 -0.000016945 -0.000015057 0.000028498 -0.000009198 -0.000001621 0.000016480 -0.000005082 0.000011286 -0.000000954 0.000006300 0.000005783 -0.000005374 0.000002228 0.000011991 0.000004289 -0.000006367 -0.000006854 -0.000007976 -0.000008280 -0.000010010 -0.000015236 -0.000001534 0.000003158 0.000012115 -0.000004206 0.000000155 0.000003760 0.000009807 -0.000005305 -0.000004340 -0.000000758 0.000003435 -0.000007732 0.000023595 0.000019269 0.000004863 0.000001057 0.000013147 -0.000013669 -0.000012038 0.000003420 -0.000005306 0.000012552 -0.000015511 -0.000017306 -0.000005465 -0.000006777 -0.000014895 0.000004354 -0.000006792 0.000005930 -0.000004675 -0.000005185 0.000002238 -0.000003277 -0.000002206 -0.000003797 212.16259999999988 AuxInfo=1/0/N:13,14,8,9,17,15,5,4,12,11,6,16,7,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:37ONNCCC3C3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s2;s2;s3s7;s3s6;s7;s8;s9;s10;s1s12;s15s16;s4;s4;s5;s5;s8;s8;s9;s9;s11;s3;s12;s13;s13;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000026395 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:13,14,8,9,17,15,5,4,12,11,6,16,7,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:37ONNCCC3C3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s2;s2;s3s7;s3s6;s7;s8;s9;s10;s1s12;s15s16;s4;s4;s5;s5;s8;s8;s9;s9;s11;s3;s12;s13;s13;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29787.inp" -scrdir="/scratch/" chk=000026395-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000026395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 14 14 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 15.9949146 14.0030740 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 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 2 2 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 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| 0.000080 0.000027 0.074198 0.023283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.270540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.0940811491 210 488 210 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:13,14,8,9,17,15,5,4,12,11,6,16,7,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:37ONNCCC3C3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s2;s2;s3s7;s3s6;s7;s8;s9;s10;s1s12;s15s16;s4;s4;s5;s5;s8;s8;s9;s9;s11;s3;s12;s13;s13;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.953085 0.000000 5.586754 6.037606 0.000000 5.959609 1.486427 4.633432 0.000000 5.757755 2.526698 3.755730 1.554063 0.000000 5.101966 3.869377 2.292283 2.553232 1.509103 0.000000 3.752541 4.725431 2.285363 3.372549 2.651306 1.454219 0.000000 6.574110 1.488398 6.788239 2.470357 3.213864 4.526183 5.080751 0.000000 7.959798 1.488547 6.960289 2.478475 3.797828 4.985156 5.831034 2.478616 0.000000 4.203669 5.984579 1.401718 4.559013 3.803595 2.335281 1.439220 6.476208 6.984702 0.000000 6.011765 4.887683 1.402319 3.586388 2.598193 1.396885 2.282059 5.755700 5.833613 2.282775 0.000000 2.477840 4.925197 3.624709 3.759621 3.340539 2.640867 1.422502 4.890330 6.048216 2.467037 3.689126 0.000000 7.856939 2.528229 8.043995 3.807984 4.323202 5.754652 6.422928 1.540836 3.174010 7.817346 6.915287 6.248819 0.000000 9.008786 2.524025 7.031084 3.164676 4.235546 5.312460 6.385801 3.814116 1.540847 7.347649 5.826148 6.900002 4.310762 0.000000 3.705827 7.149331 2.558554 5.733314 5.092939 3.686446 2.496009 7.494093 8.122956 1.412699 3.670442 2.882882 8.871966 8.586182 0.000000 1.414781 6.268553 4.172039 5.094479 4.727064 3.849624 2.431275 6.156262 7.315694 2.792108 4.642629 1.408064 7.510835 8.188895 2.458120 0.000000 2.400132 7.257545 3.772668 5.942030 5.454449 4.263794 2.838451 7.343594 8.255809 2.416191 4.646216 2.477432 8.724838 8.949430 1.406129 1.425714 0.000000 5.078185 2.165682 4.696269 1.118659 2.198365 2.761336 3.073380 2.635057 2.984637 4.311856 3.926567 3.113064 4.152233 3.931454 5.291065 4.341266 5.288456 0.000000 6.563009 2.117979 4.500377 1.104398 2.166254 2.797124 3.720756 3.387893 2.522763 4.651677 3.454212 4.345675 4.632747 2.731411 5.858517 5.593667 6.246464 1.777440 0.000000 5.474613 2.742800 4.376488 2.184038 1.108547 2.154923 2.907588 2.900512 4.195475 4.195929 3.364803 3.229513 3.870222 4.874069 5.356882 4.609438 5.511106 2.583745 3.080434 0.000000 6.818136 2.747820 4.099826 2.163245 1.105105 2.163977 3.528282 3.649666 3.893129 4.473357 2.753380 4.379766 4.469705 3.984438 5.840529 5.742707 6.362239 3.092363 2.470206 1.770827 0.000000 6.350064 2.164284 7.231673 2.925733 3.938088 5.062172 5.384317 1.120969 2.677738 6.770643 6.330795 4.980092 2.191166 4.191315 7.652732 6.108066 7.353301 2.696575 3.747321 3.691496 4.534390 0.000000 5.775505 2.106954 6.238765 2.519331 2.785738 3.979855 4.389141 1.106167 3.397150 5.817547 5.295167 4.100261 2.160766 4.618971 6.783226 5.361323 6.577313 2.554832 3.597745 2.162951 3.388524 1.782155 0.000000 7.611876 2.164944 6.992386 2.681733 4.198731 5.158288 5.791645 2.930450 1.120293 6.895587 6.022608 5.894282 3.876218 2.190477 7.914793 7.042261 7.967122 2.801765 2.598003 4.652130 4.510014 2.717519 3.781703 0.000000 8.587326 2.108099 7.972329 3.397698 4.612473 5.907524 6.720434 2.536400 1.105376 7.945266 6.823180 6.807742 2.724327 2.160901 9.061285 8.067069 9.102918 3.825361 3.601035 4.813398 4.668267 2.647882 3.611794 1.781872 0.000000 7.093908 5.099725 2.174453 3.961343 3.006674 2.247403 3.351098 6.134749 5.929697 3.310288 1.088927 4.739216 7.159754 5.650672 4.655158 5.730255 5.706549 4.532804 3.655818 3.855200 2.747071 6.808302 5.792298 6.237559 6.912614 0.000000 6.330595 6.943958 1.016914 5.549112 4.686424 3.268400 3.269432 7.762857 7.796662 2.157148 2.158204 4.553736 8.999480 7.734948 2.924189 4.929945 4.286083 5.647257 5.303297 5.336947 4.904644 8.214894 7.237370 7.822214 8.831626 2.557298 0.000000 2.748140 4.301103 4.481953 3.384684 3.160048 2.982559 2.196642 4.009325 5.465604 3.470912 4.257156 1.097999 5.328801 6.495634 3.980820 2.185218 3.472831 2.673939 4.181106 2.812626 4.240196 4.045424 3.180227 5.346990 6.100565 5.220269 5.461149 0.000000 8.235579 2.775927 7.887761 3.975695 4.150931 5.627691 6.453260 2.180910 3.597244 7.797556 6.682752 6.449565 1.103869 4.429143 8.932898 7.767634 8.907180 4.537749 4.771371 3.658299 4.067817 3.107317 2.504369 4.483124 3.274508 6.814638 8.805818 5.614182 0.000000 8.702496 2.838848 8.737650 4.280025 5.028819 6.477889 7.214223 2.206833 2.937770 8.580653 7.567083 7.091874 1.105011 3.982071 9.662379 8.354274 9.549458 4.663599 4.919009 4.753870 5.082233 2.574412 3.099007 3.655347 2.150864 7.727746 9.668351 6.193912 1.785715 0.000000 7.824075 3.478342 8.674107 4.613664 5.040290 6.389324 6.879073 2.189292 4.144966 8.306574 7.630920 6.500863 1.106300 5.375275 9.254668 7.661151 8.957330 4.769016 5.528167 4.406726 5.302000 2.514553 2.495480 4.697927 3.633153 7.969086 9.656321 5.492593 1.797040 1.783821 0.000000 9.537319 2.778108 7.316896 3.596240 4.347346 5.548307 6.754103 3.987322 2.181276 7.729895 6.010514 7.333427 4.164558 1.103946 9.037732 8.683811 9.452145 4.524834 3.319507 4.889087 3.855190 4.589250 4.744390 3.106578 2.498974 5.709823 8.004527 6.906300 4.032312 3.833488 5.263598 0.000000 8.684911 2.824579 6.190537 2.916593 3.875463 4.708503 5.812759 4.272179 2.205591 6.619567 5.031179 6.494585 5.017770 1.105153 7.869164 7.745100 8.358899 3.707612 2.154034 4.714179 3.611585 4.667745 4.891497 2.577874 3.098143 4.802207 6.824750 6.260051 5.071245 4.868699 6.077810 1.786182 0.000000 9.811597 3.475522 7.924091 4.132639 5.301993 6.311690 7.326172 4.625369 2.189160 8.243561 6.774140 7.801307 5.018332 1.106286 9.438464 9.039083 9.786986 4.761726 3.616550 5.946673 5.078060 4.824728 5.526719 2.508536 2.501979 6.573824 8.585168 7.392780 5.237553 4.487297 6.036247 1.797120 1.784741 0.000000 4.574121 8.108871 2.907815 6.664533 5.998460 4.529892 3.494853 8.533927 9.033465 2.196876 4.225247 3.978383 9.910101 9.387483 1.095542 3.452102 2.174404 6.273217 6.680389 6.328718 6.651002 8.705793 7.842747 8.813636 10.007312 5.082033 2.888134 5.076284 9.937498 10.684815 10.322038 9.837569 8.596860 10.212646 0.000000 2.568166 8.270600 4.716409 6.976878 6.536676 5.357062 3.931237 8.286099 9.238156 3.423052 5.690131 3.447275 9.662748 9.969549 2.184337 2.169069 1.093754 6.261133 7.276682 6.554074 7.453536 8.219844 7.511871 8.889190 10.065410 6.732947 5.096836 4.347978 9.886145 10.490845 9.829731 10.504872 9.382421 10.777109 2.525706 0.000000 0.988967 6.455735 6.010261 5.630998 5.536518 5.139512 3.942394 5.906583 7.465747 4.687236 6.220465 2.534276 7.123799 8.626101 4.437787 1.988680 3.243971 4.724765 6.347413 5.135149 6.613574 5.623388 5.114167 7.139255 7.995986 7.273381 6.844189 2.382262 7.563200 7.968655 7.007144 9.135798 8.417585 9.420283 5.389153 3.541517 0.000000 C14H20N2O 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 0 212.16259999999988 AuxInfo=1/0/N:13,14,8,9,17,15,5,4,12,11,6,16,7,10,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:37ONNCCC3C3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s6;s2;s2;s3s7;s3s6;s7;s8;s9;s10;s1s12;s15s16;s4;s4;s5;s5;s8;s8;s9;s9;s11;s3;s12;s13;s13;s13;s14;s14;s14;s15;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7220139 0.2241603 0.1857354 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= 10153 NPrTT= 51138 LenC2= 9021 LenP2D= 29101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.62D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -728.897581909200 -728.992031531918 -0.094449622717 -729.190023530828 -0.197991998910 -729.197516964680 -0.007493433852 -729.225706692714 -0.028189728034 -729.227149271900 -0.001442579186 -729.227223593724 -0.000074321824 -729.227236850084 -0.000013256360 -729.227239236906 -0.000002386822 -729.227352397672 -0.000113160766 -729.227352498954 -0.000000101282 -729.227352569142 -0.000000070189 -729.227352652943 -0.000000083801 -729.227352659749 -0.000000006805 -729.227352659955 -0.000000000206 -729.227352659950 0.000000000005 -729.227352659965 -0.000000000015 -729.227352660 17 7.254924261434e+02 -4.018923364312e+03 1.403109504359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 402653184 MDV= 157066299 LenX= 157066299 LenY= 157021758 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140796. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 112 vectors produced by pass 0 Test12= 9.26D-15 1.00D-09 XBig12= 4.03D+02 1.11D+01. AX will form 112 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.26D-15 1.00D-09 XBig12= 1.03D+02 1.89D+00. 111 vectors produced by pass 2 Test12= 9.26D-15 1.00D-09 XBig12= 6.94D-01 6.93D-02. 111 vectors produced by pass 3 Test12= 9.26D-15 1.00D-09 XBig12= 2.33D-04 1.28D-03. 58 vectors produced by pass 4 Test12= 9.26D-15 1.00D-09 XBig12= 3.39D-08 1.66D-05. 7 vectors produced by pass 5 Test12= 9.26D-15 1.00D-09 XBig12= 2.10D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.00D-09 XBig12= 7.16D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 512 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.154 7.200 193.294 14.282 6.852 109.952 344.010 21.410 391.052 41.309 27.638 180.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2478.300S 2017-04-28T21:29:13.000+02:00 -18.77961 -14.03805 -13.97847 -9.95481 -9.93068 -9.92628 -9.91429 -9.91238 -9.90979 -9.90584 -9.90091 -9.89854 -9.89565 -9.89465 -9.89074 -9.87875 -9.87762 -0.95520 -0.89127 -0.82696 -0.75933 -0.72376 -0.68088 -0.67810 -0.66162 -0.65205 -0.62857 -0.57426 -0.56393 -0.55411 -0.53355 -0.50251 -0.49636 -0.49179 -0.46745 -0.43476 -0.42250 -0.41811 -0.40170 -0.39173 -0.38726 -0.38137 -0.37755 -0.37049 -0.35781 -0.34858 -0.34323 -0.33364 -0.33157 -0.32583 -0.32394 -0.31163 -0.30469 -0.30250 -0.30167 -0.28865 -0.28115 -0.27699 -0.25923 -0.23744 -0.18097 -0.17080 -0.15271 -0.04128 0.00250 0.02893 0.03881 0.05529 0.07340 0.08782 0.09102 0.10239 0.10859 0.11782 0.11992 0.12173 0.12550 0.13212 0.13687 0.15065 0.15194 0.15513 0.16402 0.16606 0.17388 0.17748 0.18453 0.18663 0.19031 0.19060 0.19650 0.19980 0.20585 0.21363 0.21748 0.22109 0.22915 0.24314 0.24673 0.25652 0.26840 0.27635 0.28090 0.28509 0.29612 0.29898 0.30440 0.31026 0.31604 0.32295 0.33417 0.34276 0.34798 0.35651 0.36180 0.36938 0.38090 0.38349 0.38405 0.39774 0.39927 0.40967 0.41686 0.41877 0.42075 0.42694 0.43289 0.43891 0.44818 0.46028 0.46360 0.47621 0.49278 0.50058 0.50800 0.52509 0.52951 0.54045 0.57464 0.58472 0.58913 0.59756 0.61235 0.63205 0.65949 0.67762 0.69671 0.71200 0.72203 0.74056 0.77502 0.79542 0.82886 0.83586 0.85005 0.86172 0.88493 0.89388 0.90816 0.92975 0.93210 0.94908 0.96080 0.97264 0.97936 0.99216 0.99560 1.02019 1.04569 1.05482 1.07773 1.08430 1.09625 1.09823 1.10982 1.12075 1.12886 1.14040 1.14989 1.17695 1.19941 1.22153 1.25678 1.27317 1.27942 1.31552 1.34234 1.38716 1.41526 1.45650 1.46438 1.53686 1.73838 22.31232 22.50502 22.51831 22.56062 22.56746 22.59522 22.61042 22.64114 22.65212 22.66340 22.68745 22.70793 22.75153 22.80380 31.50177 31.55454 41.53268 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O N N 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 -0.445203 -0.102889 -0.404091 -0.367344 -0.565581 0.406533 0.154230 -0.318707 -0.321300 0.216641 -0.445278 -0.595368 -0.676729 -0.673352 -0.316223 0.278560 -0.350008 0.207648 0.213637 0.202922 0.226869 0.185002 0.201590 0.186722 0.202446 0.268276 0.302389 0.223058 0.228785 0.207888 0.204548 0.226866 0.209338 0.205162 0.228079 0.247260 0.347624 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 O N N C C C C C C C C C C C C C C -0.097579 -0.102889 -0.101702 0.053942 -0.135790 0.406533 0.154230 0.067884 0.067869 0.216641 -0.177003 -0.372310 -0.035508 -0.031987 -0.088144 0.278560 -0.102748 0.00000 -4.12458809e-01 -6.83741086e-01 5.92659763e-02 2.11154406e+02 7.20032144e+00 1.93294339e+02 1.42817001e+01 6.85234488e+00 1.09951974e+02 -1.4600 -0.0008 -0.0006 0.0005 9.1635 10.7182 19.7186 31.3024 52.0969 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6495 31.2756 52.0899 80.9124 84.7607 91.4780 144.9935 163.2766 180.0894 200.2922 221.8696 250.9459 288.2744 292.5281 321.7213 329.0580 354.3338 372.1280 413.0281 423.3000 441.3668 444.7957 475.3803 487.0562 496.3138 582.6926 594.1964 643.5002 693.7261 738.2178 743.8582 767.3923 779.2435 793.3787 798.1054 802.2053 806.1680 822.6288 831.7996 911.8158 922.6929 930.0894 983.9554 1009.7596 1029.5568 1056.0037 1070.1693 1074.5781 1085.0515 1093.4517 1104.6511 1119.9446 1144.1475 1150.8241 1203.2985 1205.9458 1222.7903 1242.6482 1251.7207 1275.4827 1284.3971 1289.9425 1299.2916 1314.3447 1337.3812 1358.9890 1360.7866 1373.5783 1388.0405 1388.4791 1395.2193 1440.4085 1459.9055 1462.7435 1463.9472 1468.4981 1471.2986 1478.6706 1481.1002 1484.7748 1487.3251 1491.3758 1563.0262 1601.4904 1636.6102 2843.1463 2852.7882 2872.3517 2976.2111 2982.8817 2983.3534 3020.0650 3031.5295 3037.4960 3057.4217 3074.4765 3076.1758 3090.9742 3092.1794 3113.0959 3136.2765 3173.7865 3218.5991 3584.9303 3617.3126 3.5807 4.3899 3.5493 2.4594 2.7277 2.0920 4.6925 1.9833 2.2086 1.8346 1.6796 1.8121 2.8545 2.0142 2.0637 1.4520 4.1645 3.7439 3.6402 2.8536 3.8748 3.6192 1.7847 1.6876 3.5075 3.5302 3.1773 3.6356 4.7425 3.1071 3.3613 2.2491 1.4884 1.3385 1.1451 1.5627 1.6598 2.7302 1.9021 1.9565 4.0988 1.3283 2.3932 1.8333 3.4546 2.4481 2.4885 2.0244 2.1145 1.5900 1.6452 1.5172 1.3283 1.5095 2.2231 1.8140 1.6882 2.7503 1.4668 1.1877 1.2339 1.2836 1.6391 1.8119 1.8625 1.3313 1.3293 1.3848 1.2323 1.2314 4.3943 3.0000 1.1097 1.0852 3.2231 1.0934 1.0588 1.0812 3.8709 1.0780 1.0680 1.0741 6.0971 6.2290 7.2594 1.0721 1.0718 1.0711 1.0645 1.0357 1.0359 1.0866 1.0869 1.0886 1.0967 1.0985 1.0979 1.1004 1.1002 1.0912 1.0896 1.0954 1.0982 1.0659 1.0809 0.0008 0.0025 0.0057 0.0095 0.0115 0.0103 0.0581 0.0312 0.0422 0.0434 0.0487 0.0672 0.1398 0.1016 0.1259 0.0926 0.3081 0.3055 0.3659 0.3013 0.4447 0.4219 0.2376 0.2359 0.5090 0.7062 0.6609 0.8870 1.3447 0.9976 1.0958 0.7803 0.5325 0.4964 0.4297 0.5925 0.6356 1.0886 0.7754 0.9584 2.0560 0.6770 1.3651 1.1014 2.1575 1.6084 1.6792 1.3773 1.4668 1.1201 1.1828 1.1212 1.0245 1.1779 1.8965 1.5544 1.4873 2.5022 1.3540 1.1385 1.1993 1.2584 1.6303 1.8441 1.9627 1.4486 1.4503 1.5393 1.3988 1.3987 5.0400 3.6673 1.3935 1.3681 4.0698 1.3892 1.3504 1.3928 5.0030 1.4002 1.3920 1.4076 8.7762 9.4128 11.4562 5.1060 5.1393 5.2067 5.5555 5.4294 5.4320 5.8392 5.8855 5.9177 6.0400 6.1177 6.1211 6.1941 6.1981 6.2306 6.3147 6.5011 6.7029 8.0713 8.3331 0.3193 0.2802 0.1564 0.1832 0.3395 0.0802 3.7728 0.8591 1.2844 0.9134 0.1990 0.5891 1.0164 0.6694 19.0488 113.5326 16.8292 0.5297 7.5279 15.6316 5.4694 0.9018 31.5498 72.7789 12.7477 14.3688 12.2045 11.7166 18.3401 1.3134 0.3235 4.6551 3.9269 50.5786 8.8617 17.8136 2.3451 17.0076 26.6495 1.6106 24.7909 0.1380 4.7426 15.5704 1.6297 12.9269 51.4191 14.0719 3.0428 28.2896 64.2590 87.2831 122.3214 19.8160 24.9940 13.5301 22.0309 15.9589 7.2026 1.1292 7.9883 16.1026 10.0873 7.9178 15.6138 8.6291 6.2166 1.1086 24.1809 21.1068 20.9435 11.4358 5.8132 9.1954 42.3099 0.4079 1.3269 7.4347 63.1276 12.1083 11.9437 13.6025 1.1898 21.1810 29.4329 38.6856 101.5043 146.4645 37.4892 39.2015 28.8067 22.1857 21.0741 11.2289 35.4055 37.7505 82.2118 39.1807 44.4908 18.7263 11.3959 8.9078 1.2071 26.3156 62.4335 8 7 7 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 0.00 0.03 -0.14 0.01 0.00 0.03 0.00 0.00 0.09 -0.02 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