Gaussian 09 GINC-KIMIK2122 CBGUSER 000150429 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.14660639999994 0 1 AuxInfo=1/0/N:8,15,16,11,12,9,10,3,13,14,6,7,4,5,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26FFCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s1s9;s2s10;s11s13;s12s14;s3;s8;s8;s8;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23370.inp" -scrdir="/scratch/" chk=000150429.chk nprocshared=8 mem=21GB #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 000150429 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 19 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 13 14 4 5 8 17 6 9 7 10 7 11 12 18 19 20 13 21 14 22 15 23 16 24 15 16 25 26 1.3401 1.34 1.5221 1.5221 1.5233 1.0965 1.4132 1.3855 1.4132 1.3854 1.447 1.3854 1.3855 1.0965 1.0955 1.0953 1.396 1.0842 1.3961 1.0843 1.398 1.0849 1.3979 1.0848 1.4047 1.4048 1.0869 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 3 3 6 3 3 7 4 4 7 5 5 6 3 3 3 18 18 19 4 4 13 5 5 14 6 6 15 7 7 16 1 1 9 2 2 10 11 11 13 12 12 14 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 5 8 17 8 17 17 6 9 9 7 10 10 7 11 11 6 12 12 18 19 20 19 20 20 13 21 21 14 22 22 15 23 23 16 24 24 9 15 15 10 16 16 13 25 25 14 26 26 101.5651 112.6846 109.1149 112.69 109.1124 111.2175 110.4043 128.3355 121.2544 110.3988 128.3309 121.2642 108.8128 120.5992 130.588 108.8145 120.5908 130.5948 111.7212 111.0366 111.0443 107.5872 107.5924 107.6705 118.1243 121.3565 120.5191 118.1206 121.3676 120.5117 118.3288 121.6305 120.0407 118.3325 121.6186 120.0488 119.6844 119.5251 120.7904 119.6883 119.5267 120.7848 120.9013 119.6428 119.4557 120.9055 119.6429 119.4515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 8 17 17 4 4 8 8 17 17 4 4 4 5 5 5 17 17 17 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 4 4 21 21 5 5 22 22 6 6 23 23 7 7 24 24 1 1 9 9 2 2 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 9 6 9 6 9 7 10 7 10 7 10 18 19 20 18 19 20 18 19 20 7 11 7 11 13 21 13 21 6 12 6 12 14 22 14 22 5 12 5 12 15 23 15 23 16 24 16 24 1 15 1 15 2 16 2 16 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 26 -0.6463 -179.7617 -121.4627 59.4219 114.481 -64.6344 0.643 179.7401 121.4555 -59.4473 -114.4862 64.611 57.1174 177.2293 -63.0064 -57.1053 63.0067 -177.229 -179.9943 -59.8824 59.8819 0.4349 -179.6446 179.6233 -0.4562 179.4687 -0.4119 0.4385 -179.4421 -0.4262 179.6176 -179.5977 0.4462 -179.4665 0.4321 -0.4565 179.4421 -0.0053 179.9449 -179.9152 0.035 0.1826 -179.8738 -179.9165 0.0271 -0.1641 179.891 179.8906 -0.0543 179.9191 -0.1671 -0.1993 179.7145 -179.9261 0.2045 0.1745 -179.695 0.0859 179.9753 -179.8587 0.0308 -0.085 -179.9819 179.8608 -0.0361 179.8189 -0.0707 -0.095 -179.9846 -179.8042 0.0929 0.0655 179.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6220 LenP2D= 21477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.53D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00457 0.00818 0.01322 0.01505 0.01744 0.01852 0.01969 0.02065 0.02065 0.02094 0.02094 0.02098 0.02100 0.02202 0.02203 0.02211 0.02212 0.02218 0.02220 0.04547 0.04827 0.05623 0.05648 0.06893 0.13355 0.15356 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16041 0.16050 0.18719 0.21191 0.22453 0.22704 0.23547 0.24533 0.24613 0.25000 0.25000 0.25067 0.29160 0.29592 0.30171 0.34053 0.34098 0.34194 0.34243 0.35141 0.35176 0.35410 0.35420 0.35486 0.35521 0.37338 0.37720 0.38718 0.41459 0.42838 0.42947 0.43751 0.44756 0.45822 0.46285 0.47313 0.47738 0.47769 0.50680 0.57191 RFO step: Lambda=-2.18427707D-06. 1 2 3 0.00152224 0.00000107 0.00000000 0.00000065 0.00000020 0.00000020 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 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 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 2.66750 2.66749 2.89043 2.89043 2.93421 2.09890 2.70041 2.65545 2.70040 2.65545 2.78780 2.67075 2.67075 2.08638 2.08780 2.08780 2.66253 2.06790 2.66253 2.06790 2.67169 2.06967 2.67169 2.06967 2.66087 2.66087 2.06705 2.06705 1.78025 1.98780 1.91119 1.98780 1.91118 1.88321 1.93030 2.24299 2.10989 1.93031 2.24299 2.10989 1.89194 2.10305 2.28819 1.89194 2.10305 2.28819 1.93236 1.93254 1.93253 1.89108 1.89107 1.88271 2.04264 2.14510 2.09544 2.04265 2.14509 2.09544 2.08171 2.11372 2.08776 2.08170 2.11373 2.08775 2.06193 2.06251 2.15874 2.06194 2.06251 2.15874 2.07033 2.12620 2.08665 2.07033 2.12620 2.08665 -0.00778 3.13442 -2.15741 0.98479 2.01569 -1.12529 0.00777 -3.13436 2.15740 -0.98473 -2.01570 1.12535 1.01595 3.11381 -1.08190 -1.01598 1.08188 -3.11383 3.14158 -1.04374 1.04373 0.00516 -3.13832 -3.13698 0.00272 3.13989 -0.00115 -0.00104 3.14110 -0.00515 3.13837 3.13693 -0.00273 -3.13996 0.00109 0.00105 -3.14109 -0.00001 3.13938 -3.13944 -0.00006 -0.00205 3.14030 3.13717 -0.00367 0.00204 -3.14032 -3.13712 0.00371 3.14141 -0.00131 -0.00072 3.13975 -3.14145 0.00131 0.00068 -3.13976 -0.00021 -3.14110 3.14063 -0.00026 0.00023 3.14113 -3.14061 0.00029 -3.14077 0.00014 0.00195 -3.14033 3.14079 -0.00012 -0.00196 3.14031 0.00014 0.00014 -0.00006 -0.00006 -0.00026 -0.00016 -0.00011 -0.00015 -0.00011 -0.00015 -0.00029 -0.00040 -0.00040 -0.00014 -0.00009 -0.00009 -0.00023 -0.00013 -0.00023 -0.00013 -0.00011 -0.00011 -0.00011 -0.00011 -0.00009 -0.00009 -0.00008 -0.00008 -0.00005 0.00002 -0.00004 0.00002 -0.00004 0.00007 -0.00001 0.00012 -0.00011 -0.00001 0.00012 -0.00011 0.00003 0.00021 -0.00024 0.00004 0.00021 -0.00024 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 0.00006 -0.00004 -0.00003 0.00006 -0.00011 0.00003 0.00008 -0.00011 0.00003 0.00008 0.00000 -0.00006 0.00006 0.00000 -0.00006 0.00006 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00007 0.00003 0.00004 0.00002 0.00004 -0.00006 -0.00004 -0.00003 -0.00004 -0.00002 -0.00004 0.00006 0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00081 0.00081 -0.00022 -0.00022 0.00014 -0.00002 -0.00008 0.00004 -0.00008 0.00004 -0.00005 -0.00014 -0.00014 -0.00008 -0.00009 -0.00009 -0.00023 -0.00015 -0.00023 -0.00015 0.00001 -0.00005 0.00001 -0.00005 -0.00018 -0.00018 -0.00012 -0.00012 0.00012 0.00008 -0.00002 0.00008 -0.00002 -0.00022 -0.00005 0.00008 -0.00003 -0.00005 0.00008 -0.00003 -0.00001 0.00013 -0.00012 -0.00001 0.00013 -0.00012 0.00016 -0.00021 -0.00021 0.00009 0.00009 0.00009 -0.00026 0.00027 -0.00001 -0.00026 0.00027 -0.00001 -0.00001 -0.00012 0.00013 -0.00001 -0.00012 0.00013 -0.00024 -0.00020 0.00044 -0.00024 -0.00020 0.00045 -0.00027 0.00021 0.00006 -0.00027 0.00021 0.00006 -0.00033 -0.00021 -0.00055 -0.00043 -0.00031 -0.00019 0.00033 0.00022 0.00055 0.00044 0.00031 0.00019 0.00013 0.00022 0.00005 -0.00014 -0.00005 -0.00022 0.00000 0.00008 -0.00009 0.00022 0.00008 0.00011 -0.00003 -0.00008 -0.00009 0.00005 0.00005 -0.00022 -0.00007 -0.00011 0.00004 0.00007 0.00008 -0.00005 -0.00005 0.00000 -0.00017 0.00016 -0.00001 -0.00001 0.00002 -0.00020 -0.00016 0.00001 -0.00002 0.00020 0.00016 -0.00006 -0.00002 -0.00005 -0.00001 0.00005 0.00002 0.00004 0.00002 0.00004 -0.00002 0.00001 -0.00005 -0.00004 0.00002 -0.00001 0.00005 0.00001 0.00007 -0.00003 0.00003 0.00000 -0.00006 0.00003 -0.00003 -0.00022 -0.00022 0.00010 0.00011 -0.00089 -0.00041 -0.00017 -0.00028 -0.00017 -0.00029 -0.00071 -0.00067 -0.00067 -0.00034 -0.00016 -0.00016 -0.00026 -0.00022 -0.00025 -0.00022 -0.00021 -0.00025 -0.00021 -0.00025 -0.00003 -0.00003 -0.00011 -0.00011 -0.00034 0.00009 -0.00061 0.00008 -0.00060 0.00121 0.00011 0.00038 -0.00049 0.00011 0.00038 -0.00048 0.00007 0.00078 -0.00084 0.00007 0.00077 -0.00084 -0.00021 0.00043 0.00043 -0.00034 -0.00033 -0.00001 0.00008 -0.00041 0.00033 0.00008 -0.00040 0.00033 -0.00048 0.00021 0.00027 -0.00048 0.00021 0.00028 0.00013 -0.00015 0.00002 0.00013 -0.00015 0.00002 0.00010 -0.00044 0.00034 0.00010 -0.00044 0.00034 0.00136 0.00202 0.00144 0.00210 0.00026 0.00092 -0.00135 -0.00208 -0.00143 -0.00215 -0.00025 -0.00097 -0.00015 -0.00043 0.00012 0.00018 -0.00010 0.00044 0.00001 -0.00027 0.00028 -0.00091 -0.00014 -0.00151 -0.00074 0.00001 -0.00036 0.00073 0.00036 0.00089 0.00010 0.00155 0.00076 0.00006 0.00041 -0.00074 -0.00038 0.00001 0.00092 -0.00086 0.00004 0.00044 -0.00045 0.00140 0.00052 -0.00044 0.00045 -0.00143 -0.00054 -0.00022 -0.00045 0.00014 -0.00010 0.00028 0.00043 -0.00007 0.00009 -0.00015 -0.00016 0.00072 0.00071 0.00013 0.00013 -0.00075 -0.00074 -0.00007 -0.00006 0.00016 0.00017 0.00002 0.00002 -0.00013 -0.00014 0.00059 0.00059 -0.00012 -0.00012 -0.00076 -0.00044 -0.00026 -0.00024 -0.00025 -0.00025 -0.00076 -0.00081 -0.00081 -0.00042 -0.00025 -0.00026 -0.00049 -0.00036 -0.00048 -0.00036 -0.00019 -0.00030 -0.00020 -0.00031 -0.00021 -0.00021 -0.00023 -0.00023 -0.00023 0.00017 -0.00063 0.00017 -0.00062 0.00099 0.00006 0.00046 -0.00052 0.00005 0.00046 -0.00052 0.00006 0.00090 -0.00096 0.00006 0.00090 -0.00096 -0.00005 0.00022 0.00022 -0.00024 -0.00024 0.00008 -0.00018 -0.00014 0.00032 -0.00018 -0.00014 0.00032 -0.00050 0.00009 0.00041 -0.00049 0.00008 0.00041 -0.00011 -0.00035 0.00046 -0.00011 -0.00035 0.00046 -0.00017 -0.00023 0.00040 -0.00017 -0.00023 0.00040 0.00103 0.00181 0.00088 0.00167 -0.00005 0.00074 -0.00102 -0.00186 -0.00087 -0.00171 0.00006 -0.00078 -0.00001 -0.00021 0.00017 0.00004 -0.00015 0.00022 0.00001 -0.00019 0.00019 -0.00069 -0.00007 -0.00140 -0.00078 -0.00008 -0.00044 0.00078 0.00041 0.00067 0.00003 0.00144 0.00080 0.00013 0.00049 -0.00079 -0.00043 0.00001 0.00074 -0.00070 0.00003 0.00042 -0.00043 0.00120 0.00036 -0.00043 0.00043 -0.00123 -0.00038 -0.00027 -0.00047 0.00008 -0.00011 0.00033 0.00046 -0.00002 0.00010 -0.00011 -0.00017 0.00073 0.00066 0.00009 0.00015 -0.00075 -0.00069 -0.00006 0.00001 0.00013 0.00020 0.00002 -0.00004 -0.00011 -0.00017 2.66809 2.66808 2.89031 2.89031 2.93345 2.09847 2.70015 2.65520 2.70015 2.65520 2.78704 2.66994 2.66994 2.08596 2.08755 2.08755 2.66205 2.06753 2.66205 2.06753 2.67149 2.06936 2.67149 2.06936 2.66066 2.66066 2.06682 2.06682 1.78002 1.98797 1.91056 1.98797 1.91057 1.88420 1.93036 2.24345 2.10937 1.93036 2.24345 2.10937 1.89201 2.10395 2.28723 1.89201 2.10395 2.28723 1.93232 1.93275 1.93275 1.89084 1.89084 1.88279 2.04246 2.14496 2.09576 2.04246 2.14496 2.09576 2.08121 2.11381 2.08816 2.08121 2.11382 2.08816 2.06182 2.06216 2.15921 2.06182 2.06216 2.15921 2.07016 2.12597 2.08705 2.07017 2.12597 2.08705 -0.00675 3.13623 -2.15653 0.98645 2.01565 -1.12456 0.00675 -3.13622 2.15653 -0.98644 -2.01564 1.12457 1.01593 3.11360 -1.08173 -1.01594 1.08173 -3.11360 3.14159 -1.04393 1.04392 0.00448 -3.13838 -3.13838 0.00195 3.13982 -0.00159 -0.00026 3.14151 -0.00448 3.13841 3.13837 -0.00193 -3.13983 0.00158 0.00026 -3.14151 0.00000 3.14012 -3.14014 -0.00003 -0.00163 3.13988 3.13837 -0.00331 0.00161 -3.13989 -3.13835 0.00333 3.14113 -0.00178 -0.00064 3.13964 -3.14112 0.00176 0.00065 -3.13965 -0.00031 -3.14127 3.14137 0.00041 0.00031 3.14128 -3.14137 -0.00040 -3.14082 0.00015 0.00209 -3.14013 3.14081 -0.00017 -0.00207 3.14014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000402 0.000091 0.004929 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.165652e-06 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 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 13 14 4 5 8 17 6 9 7 10 7 11 12 18 19 20 13 21 14 22 15 23 16 24 15 16 25 26 1.4116 1.4116 1.5296 1.5295 1.5527 1.1107 1.429 1.4052 1.429 1.4052 1.4752 1.4133 1.4133 1.1041 1.1048 1.1048 1.409 1.0943 1.4089 1.0943 1.4138 1.0952 1.4138 1.0952 1.4081 1.4081 1.0938 1.0938 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 4 4 5 5 8 3 3 6 3 3 7 4 4 7 5 5 6 3 3 3 18 18 19 4 4 13 5 5 14 6 6 15 7 7 16 1 1 9 2 2 10 11 11 13 12 12 14 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 5 8 17 8 17 17 6 9 9 7 10 10 7 11 11 6 12 12 18 19 20 19 20 20 13 21 21 14 22 22 15 23 23 16 24 24 9 15 15 10 16 16 13 25 25 14 26 26 102.0007 113.8926 109.5031 113.8928 109.5027 107.9 110.5982 128.5139 120.8879 110.5984 128.514 120.8877 108.4004 120.4958 131.1037 108.4003 120.4961 131.1035 110.7163 110.7262 110.7258 108.3512 108.3505 107.8714 117.0348 122.9054 120.0597 117.0351 122.9048 120.0601 119.273 121.1074 119.6196 119.2728 121.108 119.6192 118.1401 118.1729 123.6869 118.1402 118.173 123.6868 118.6213 121.8223 119.5564 118.6214 121.8221 119.5565 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001 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 5 5 8 8 17 17 4 4 8 8 17 17 4 4 4 5 5 5 17 17 17 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 4 4 11 11 4 4 7 7 5 5 6 6 4 4 21 21 5 5 22 22 6 6 23 23 7 7 24 24 1 1 9 9 2 2 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 9 6 9 6 9 7 10 7 10 7 10 18 19 20 18 19 20 18 19 20 7 11 7 11 13 21 13 21 6 12 6 12 14 22 14 22 5 12 5 12 15 23 15 23 16 24 16 24 1 15 1 15 2 16 2 16 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 -0.4456 179.589 -123.6105 56.4242 115.4908 -64.4745 0.4453 -179.5854 123.6101 -56.4206 -115.4913 64.478 58.2095 178.4082 -61.9882 -58.2114 61.9873 -178.4091 179.9992 -59.8021 59.8015 0.2958 -179.8123 -179.7358 0.1561 179.9026 -0.0659 -0.0596 179.9719 -0.2951 179.8156 179.7329 -0.1564 -179.9062 0.0625 0.0603 -179.971 -0.0005 179.873 -179.8768 -0.0034 -0.1175 179.9261 179.7463 -0.21 0.1169 -179.927 -179.7437 0.2124 179.9894 -0.0751 -0.0412 179.8944 -179.9916 0.0748 0.0388 -179.8948 -0.012 -179.9718 179.9451 -0.0147 0.013 179.9732 -179.9438 0.0164 -179.9526 0.0081 0.1119 -179.9274 179.954 -0.0072 -0.1124 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.14660639999994 AuxInfo=1/0/N:8,15,16,11,12,9,10,3,13,14,6,7,4,5,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26FFCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s1s9;s2s10;s11s13;s12s14;s3;s8;s8;s8;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.512000 0.000000 4.978347 4.978343 0.000000 3.612842 5.956989 1.522052 0.000000 5.957087 3.612738 1.522148 2.358500 0.000000 4.116815 5.541845 2.411145 1.413204 2.325953 0.000000 5.541848 4.116824 2.411172 2.325902 1.413236 1.447000 0.000000 5.466337 5.466701 1.523345 2.534877 2.535037 3.527724 3.527764 0.000000 2.365941 7.332689 2.617657 1.385467 3.723398 2.438931 3.643676 3.227502 0.000000 7.332701 2.365970 2.617632 3.723303 1.385398 3.643707 2.439016 3.227761 5.064200 0.000000 3.652644 6.652365 3.725186 2.431009 3.684367 1.385428 2.573288 4.742138 2.837288 4.950593 0.000000 6.652449 3.652551 3.725205 3.684367 2.430955 2.573380 1.385451 4.742334 4.950609 2.837324 3.249900 0.000000 1.340117 8.199907 3.847927 2.385746 4.681715 2.776861 4.203136 4.512971 1.396005 6.065537 2.438166 5.320169 0.000000 8.200005 1.340009 3.847984 4.681708 2.385714 4.203240 2.776979 4.513253 6.065605 1.396090 5.320199 2.438195 6.880100 0.000000 2.371617 7.907300 4.275587 2.768215 4.666014 2.389962 3.790493 5.131968 2.435107 6.018659 1.397985 4.625535 1.404723 6.567411 0.000000 7.907292 2.371607 4.275567 4.665924 2.768109 3.790493 2.389946 5.132225 6.018609 2.435177 4.625439 1.397887 6.567293 1.404796 5.982000 0.000000 5.255809 5.255605 1.096465 2.147526 2.147579 3.098377 3.098417 2.175272 2.966450 2.966243 4.340403 4.340298 4.235454 4.235381 4.786177 4.785992 0.000000 5.541436 5.541813 2.181551 2.790580 2.790653 3.512497 3.512480 1.096475 3.481583 3.481835 4.606797 4.607043 4.572147 4.572391 5.040079 5.040382 3.094316 0.000000 6.526354 5.076656 2.172260 3.486221 2.825397 4.369933 4.066594 1.095475 4.260498 3.032463 5.665149 5.132963 5.574839 4.348767 6.162440 5.234244 2.528481 1.768671 0.000000 5.076334 6.526565 2.172258 2.825290 3.486310 4.066523 4.369908 1.095344 3.032272 4.260606 5.132778 5.665245 4.348549 5.574987 5.234001 6.162560 2.528526 1.768625 1.768700 0.000000 2.620394 7.856343 2.906128 2.158334 4.273195 3.428065 4.482927 3.177726 1.084229 5.511859 3.921499 5.841271 2.159087 6.658798 3.418858 6.796072 3.038579 3.598055 4.138653 2.632187 0.000000 7.856466 2.620383 2.906239 4.273216 2.158413 4.483049 3.428227 3.178156 5.511994 1.084261 5.841352 3.921566 6.658851 2.159114 6.796222 3.418926 3.038482 3.598447 2.632529 4.138926 5.767100 0.000000 4.525469 6.714864 4.572032 3.424804 4.222706 2.161709 2.901129 5.608680 3.922112 5.337209 1.084914 3.096056 3.418758 5.430393 2.156376 4.486275 5.198173 5.390144 6.466292 6.102146 5.006295 6.323381 0.000000 6.714784 4.525369 4.571871 4.222534 3.424607 2.901028 2.161521 5.608715 5.337022 3.922046 3.095896 1.084811 5.430188 3.418745 4.486217 2.156290 5.197875 5.390283 6.102201 6.466227 6.323114 5.006261 2.587200 0.000000 2.608884 8.804354 5.361653 3.854975 5.691531 3.377433 4.707832 6.190877 3.412684 7.020918 2.153762 5.366391 2.157810 7.470102 1.086884 6.756504 5.854687 6.041743 7.231550 6.256715 4.307495 7.837563 2.478679 5.037499 0.000000 8.804335 2.608845 5.361613 5.691431 3.854848 4.707823 3.377396 6.191151 7.020848 3.412725 5.366284 2.153659 7.469970 2.157814 6.756495 1.086864 5.854455 6.042091 6.256974 7.231681 7.837395 4.307518 5.037523 2.478655 7.433800 0.000000 1.3915717 0.2993235 0.2506054 -9.91954 -9.91952 -9.91545 -9.91543 -9.91464 -9.91463 -9.91388 -9.91387 -9.91380 -9.91359 -9.89648 -1.13929 -1.13922 -0.83180 -0.79109 -0.75085 -0.71941 -0.69604 -0.67467 -0.65891 -0.61029 -0.58284 -0.55748 -0.53915 -0.53883 -0.49322 -0.48260 -0.46701 -0.46139 -0.42637 -0.42402 -0.41255 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13092 0.86136 1.02416 0.90537 1.13076 1.42103 1.39407 0.32174 0.48341 0.49634 1.13092 0.86136 1.02416 0.90535 1.13080 1.42105 1.39406 0.32169 0.48339 0.49631 1.17423 0.81399 0.72199 0.61807 0.85726 0.89330 0.91500 0.18916 0.05320 0.16840 1.17436 0.81367 0.75494 0.40952 0.92504 0.91017 0.76607 -0.09111 -0.22078 0.19521 1.17436 0.81367 0.75494 0.40955 0.92503 0.91016 0.76608 -0.09111 -0.22077 0.19519 1.17427 0.81368 0.75447 0.42422 0.92450 0.92871 0.79567 -0.05337 -0.16619 0.20834 1.17427 0.81368 0.75447 0.42426 0.92450 0.92869 0.79566 -0.05335 -0.16616 0.20839 1.17422 0.81431 0.72721 0.68539 0.93344 0.89302 0.89763 0.23385 0.18277 0.17341 1.17424 0.81400 0.74386 0.57107 0.93206 0.93871 0.80273 0.15199 0.25596 0.25085 1.17424 0.81400 0.74386 0.57113 0.93206 0.93868 0.80273 0.15200 0.25597 0.25086 1.17431 0.81400 0.74976 0.53022 0.92279 0.94933 0.77279 0.06303 0.16004 0.23643 1.17431 0.81400 0.74978 0.53010 0.92283 0.94938 0.77279 0.06298 0.16007 0.23643 1.17441 0.81398 0.78083 0.26531 0.71100 0.97026 0.84764 0.01986 -0.09257 0.18299 1.17441 0.81398 0.78082 0.26534 0.71102 0.97024 0.84761 0.01988 -0.09252 0.18300 1.17431 0.81412 0.74850 0.54214 0.93839 0.91372 0.79241 0.10614 0.11770 0.25414 1.17431 0.81412 0.74850 0.54210 0.93841 0.91371 0.79242 0.10614 0.11770 0.25416 0.51343 0.22704 0.51142 0.24958 0.51542 0.25521 0.51547 0.25510 0.51603 0.21110 0.51602 0.21112 0.52008 0.23022 0.52013 0.23014 0.51455 0.23272 0.51456 0.23271 0.0009 -0.0484 -0.0800 0.0935 -108.4555 -77.0759 -93.7485 -0.0007 0.0008 -2.2845 -15.3622 16.0174 -0.6552 -0.0007 0.0008 -2.2845 0.0301 18.8807 5.3305 -0.0022 19.0360 -2.1263 -0.0009 -1.9381 -0.1326 0.0027 -4268.6489 -985.7893 -151.3312 -0.0170 -0.0066 -0.0016 -22.4808 -0.0113 -3.0907 -694.8655 -654.9798 -214.2277 -15.8272 0.0069 -0.0016 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 0 206.14660639999994 AuxInfo=1/0/N:8,15,16,11,12,9,10,3,13,14,6,7,4,5,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26FFCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s1s9;s2s10;s11s13;s12s14;s3;s8;s8;s8;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.682121 0.000000 5.058491 5.058486 0.000000 3.687071 6.050828 1.529550 0.000000 6.050831 3.687069 1.529548 2.377377 0.000000 4.190896 5.643316 2.432996 1.428994 2.355678 0.000000 5.643321 4.190890 2.432996 2.355681 1.428993 1.475241 0.000000 5.559093 5.559062 1.552718 2.583463 2.583465 3.604013 3.604012 0.000000 2.419443 7.445700 2.644032 1.405202 3.761620 2.465420 3.692344 3.271045 0.000000 7.445705 2.419437 2.644033 3.761622 1.405204 3.692343 2.465418 3.271026 5.121273 0.000000 3.708008 6.784156 3.771704 2.467638 3.743562 1.413301 2.629669 4.841238 2.867611 5.029416 0.000000 6.784158 3.708006 3.771703 3.743562 2.467639 2.629666 1.413300 4.841221 5.029415 2.867610 3.333512 0.000000 1.411581 8.302993 3.872955 2.399908 4.711472 2.779353 4.233838 4.570627 1.408952 6.115249 2.426660 5.379433 0.000000 8.302999 1.411576 3.872955 4.711474 2.399911 4.233837 2.779353 4.570599 6.115249 1.408949 5.379435 2.426662 6.914517 0.000000 2.419105 8.057472 4.344650 2.829787 4.744694 2.439320 3.866621 5.243263 2.483663 6.116663 1.413796 4.726166 1.408073 6.645923 0.000000 8.057476 2.419100 4.344649 4.744696 2.829788 3.866620 2.439319 5.243237 6.116663 2.483658 4.726168 1.413798 6.645922 1.408072 6.101022 0.000000 5.345368 5.345383 1.110691 2.169680 2.169674 3.140975 3.140974 2.169032 3.002623 3.002640 4.406349 4.406362 4.277569 4.277592 4.872156 4.872175 0.000000 5.633025 5.633001 2.200621 2.840484 2.840502 3.597407 3.597412 1.104065 3.522223 3.522213 4.717336 4.717316 4.629607 4.629580 5.158127 5.158098 3.096141 0.000000 6.625081 5.157267 2.201309 3.533069 2.869874 4.444313 4.137254 1.104814 4.308657 3.068701 5.765674 5.223850 5.636338 4.406532 6.276377 5.338085 2.511537 1.790992 0.000000 5.157302 6.625054 2.201307 2.869873 3.533070 4.137259 4.444315 1.104818 3.068721 4.308643 5.223869 5.765663 4.406565 5.636316 5.338115 6.276358 2.511529 1.790988 1.786172 0.000000 2.639656 7.996556 2.965202 2.200627 4.339712 3.474475 4.555595 3.229775 1.094283 5.597771 3.961281 5.942116 2.174207 6.739258 3.462094 6.920207 3.102380 3.636881 4.200800 2.671231 0.000000 7.996553 2.639658 2.965194 4.339707 2.200623 4.555588 3.474469 3.229743 5.597762 1.094283 5.942111 3.961280 6.739250 2.174208 6.920201 3.462093 3.102390 3.636862 2.671198 4.200772 5.884774 0.000000 4.590244 6.845916 4.622414 3.466712 4.283945 2.190052 2.954123 5.717045 3.962815 5.417434 1.095220 3.175065 3.420906 5.488632 2.174604 4.580827 5.269580 5.513058 6.576185 6.203816 5.056372 6.422287 0.000000 6.845927 4.590239 4.622420 4.283953 3.466718 2.954130 2.190059 5.717033 5.417443 3.962815 3.175075 1.095222 5.488639 3.420906 4.580834 2.174603 5.269602 5.513036 6.203800 6.576180 6.422300 5.056372 2.664325 0.000000 2.630448 8.978375 5.438364 3.922864 5.786486 3.444761 4.805689 6.307312 3.458159 7.137057 2.196848 5.495268 2.167635 7.571394 1.093834 6.901610 5.946715 6.168514 7.352526 6.361202 4.338565 7.975773 2.531962 5.166179 0.000000 8.978378 2.630448 5.438364 5.786487 3.922866 4.805687 3.444760 6.307285 7.137057 3.458156 5.495268 2.196849 7.571392 2.167636 6.901608 1.093835 5.946735 6.168484 6.361171 7.352507 7.975778 4.338567 5.166172 2.531956 7.611140 0.000000 1.3483491 0.2904211 0.2427727 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6202 LenP2D= 21335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.77D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -738.046048641622 -738.101357242736 -0.055308601113 -738.228115874924 -0.126758632188 -737.929013277635 0.299102597289 -738.243199569752 -0.314186292117 -738.274785272096 -0.031585702344 -738.274866082747 -0.000080810651 -738.274874308471 -0.000008225723 -738.274825048639 0.000049259832 -738.274823754832 0.000001293806 -738.274825573910 -0.000001819078 -738.274825570413 0.000000003497 -738.274825584516 -0.000000014103 -738.274825584892 -0.000000000376 -738.274825584945 -0.000000000053 -738.274825584947 -0.000000000002 -738.274825585 16 7.356301112271e+02 -3.751114803378e+03 1.264908718413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.44071063e-04 -1.90418885e-02 -3.14584800e-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 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.049798234 -0.009099908 0.001479101 0.049879489 -0.009117187 0.001473916 0.000018401 0.011811621 -0.002443642 0.007355933 -0.003699599 0.003199681 -0.007480087 -0.003728395 0.003206068 0.003493695 -0.005164992 0.000122958 -0.003428019 -0.005190129 0.000181577 0.000083570 -0.009709302 -0.003205252 -0.004435384 -0.011379281 0.001365653 0.004559193 -0.011341465 0.001310832 -0.006317102 0.007908191 -0.001148183 0.006218629 0.007848656 -0.001157373 0.044381995 0.015491156 -0.002506525 -0.044533806 0.015520407 -0.002447508 -0.012902770 0.008155074 -0.001014414 0.012993359 0.008079076 -0.001033565 0.000001122 -0.006735466 0.006017107 -0.000002938 0.003677682 -0.003780615 0.004830445 -0.004304128 0.000571890 -0.004899684 -0.004345481 0.000583773 -0.004005550 -0.006651777 0.000873937 0.003982875 -0.006634241 0.000876872 0.001502887 0.006462480 -0.000864211 -0.001508679 0.006538624 -0.000870765 -0.005653874 0.002797655 -0.000396508 0.005664538 0.002810729 -0.000394804 0.049879489 0.012160239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -738.287368094568 -738.287488630571 -0.000120536003 -738.287481521991 0.000007108579 -738.287512191938 -0.000030669946 -738.287448496674 0.000063695264 -738.287448454501 0.000000042173 -738.287448715449 -0.000000260948 -738.287448817131 -0.000000101682 -738.287448831404 -0.000000014273 -738.287448831639 -0.000000000235 -738.287448831651 -0.000000000012 -738.287448831688 -0.000000000037 -738.287448832 12 7.346390106806e+02 -3.719578059940e+03 1.249764244370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773297. IVT= 118322 IEndB= 118322 NGot= 2818572288 MDV= 2685763772 LenX= 2685763772 LenY= 2685730931 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.275121 -24.275120 -9.994859 -9.994852 -9.932931 -9.929667 -9.929652 -9.926202 -9.926057 -9.925505 -9.925497 -9.924073 -9.924066 -9.923785 -9.923777 -9.903882 -1.102838 -1.102832 -0.827325 -0.788984 -0.749930 -0.716023 -0.696094 -0.674413 -0.658985 -0.610169 -0.580563 -0.556612 -0.536697 -0.533384 -0.482166 -0.479777 -0.460700 -0.450110 -0.420743 -0.419268 -0.414480 -0.406691 -0.398323 -0.392744 -0.392160 -0.378573 -0.376640 -0.357168 -0.341169 -0.334775 -0.331841 -0.329020 -0.323681 -0.313095 -0.301075 -0.297876 -0.255239 -0.244246 -0.237740 -0.201859 -0.072174 -0.062020 -0.046487 -0.009882 0.040538 0.048062 0.063641 0.086646 0.097830 0.098803 0.110823 0.113158 0.123576 0.125739 0.127165 0.150725 0.154663 0.159589 0.172755 0.175544 0.178421 0.186622 0.198059 0.215841 0.217741 0.244047 0.245358 0.253459 0.266433 0.266550 0.273619 0.284239 0.285483 0.303307 0.308313 0.311771 0.319185 0.338505 0.338663 0.346480 0.355811 0.359580 0.361604 0.375498 0.381620 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2.937266 2.890286 2.952220 2.982755 2.952837 3.056061 3.033409 2.831557 2.703467 3.132696 2.610847 3.161618 2.574622 2.821953 2.867120 2.849002 2.746126 3.104700 2.758407 2.900309 2.916532 2.899101 3.075450 6.424450 6.414950 57.409158 57.403909 57.409490 57.401440 57.408999 57.395863 57.409864 57.407692 57.403080 57.405432 57.390361 57.396070 57.386591 57.382643 135.435193 135.434354 7.346390106806D+02 PT610.200S Sat Sep 2 23:30:58 2017 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 F F C C C C C C C C C C C C C C H H H H H H H H H H -0.169161 -0.169083 -0.404603 0.362908 0.362906 0.195702 0.195597 -0.715250 -0.635477 -0.635524 -0.372713 -0.372658 0.326298 0.326207 -0.401567 -0.401559 0.259537 0.239006 0.229378 0.229429 0.272868 0.272866 0.249695 0.249736 0.252735 0.252730 0.00000 -9.92967 -9.92965 -9.92620 -9.92606 -9.92551 -9.92550 -9.92407 -9.92407 -9.92379 -9.92378 -9.90388 -1.10284 -1.10283 -0.82733 -0.78898 -0.74993 -0.71602 -0.69609 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.27512 -24.27512 -9.99486 -9.99485 -9.93293 -9.92967 -9.92965 -9.92620 -9.92606 -9.92551 -9.92550 -9.92407 -9.92407 -9.92379 -9.92378 -9.90388 -1.10284 -1.10283 -0.82733 -0.78898 -0.74993 -0.71602 -0.69609 -0.67441 -0.65899 -0.61017 -0.58056 -0.55661 -0.53670 -0.53338 -0.48217 -0.47978 -0.46070 -0.45011 -0.42074 -0.41927 -0.41448 -0.40669 -0.39832 -0.39274 -0.39216 -0.37857 -0.37664 -0.35717 -0.34117 -0.33478 -0.33184 -0.32902 -0.32368 -0.31309 -0.30107 -0.29788 -0.25524 -0.24425 -0.23774 -0.20186 -0.07217 -0.06202 -0.04649 -0.00988 0.04054 0.04806 0.06364 0.08665 0.09783 0.09880 0.11082 0.11316 0.12358 0.12574 0.12716 0.15073 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13099 0.86133 1.02564 0.91647 1.10683 1.41393 1.39557 0.35232 0.49425 0.50927 1.13099 0.86133 1.02564 0.91647 1.10684 1.41392 1.39557 0.35232 0.49425 0.50926 1.17427 0.81400 0.71977 0.63900 0.85064 0.88501 0.90755 0.19483 0.04775 0.16610 1.17440 0.81372 0.75353 0.44321 0.91571 0.90383 0.76135 -0.08964 -0.21917 0.20233 1.17440 0.81372 0.75353 0.44321 0.91571 0.90383 0.76135 -0.08964 -0.21916 0.20233 1.17433 0.81374 0.75102 0.47070 0.90891 0.91706 0.78948 -0.05904 -0.16405 0.21379 1.17433 0.81374 0.75102 0.47070 0.90891 0.91706 0.78949 -0.05904 -0.16405 0.21378 1.17426 0.81433 0.72599 0.69784 0.92746 0.88027 0.89274 0.22590 0.17817 0.17942 1.17429 0.81403 0.74387 0.58664 0.92009 0.93340 0.79632 0.14765 0.23835 0.24926 1.17429 0.81403 0.74387 0.58664 0.92009 0.93340 0.79632 0.14764 0.23835 0.24926 1.17436 0.81404 0.74934 0.54978 0.91004 0.94048 0.76657 0.05772 0.15674 0.24155 1.17436 0.81404 0.74934 0.54978 0.91004 0.94047 0.76657 0.05772 0.15674 0.24155 1.17454 0.81396 0.78089 0.32436 0.68123 0.95898 0.84016 0.01261 -0.11979 0.19280 1.17454 0.81396 0.78089 0.32435 0.68124 0.95898 0.84017 0.01261 -0.11979 0.19280 1.17434 0.81413 0.74912 0.55355 0.93241 0.90996 0.78754 0.10527 0.10984 0.25146 1.17434 0.81413 0.74912 0.55355 0.93241 0.90996 0.78754 0.10527 0.10983 0.25146 0.50719 0.24173 0.50849 0.25536 0.51138 0.26253 0.51138 0.26253 0.51007 0.21942 0.51007 0.21942 0.51513 0.23959 0.51513 0.23959 0.50947 0.23471 0.50947 0.23471 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 F F C C C C C C C C C C C C C C H H H H H H H H H H -0.206585 -0.206583 -0.398922 0.340737 0.340733 0.184066 0.184073 -0.696391 -0.603889 -0.603887 -0.360618 -0.360621 0.340259 0.340259 -0.387624 -0.387624 0.251084 0.236146 0.226092 0.226090 0.270508 0.270507 0.245275 0.245274 0.255821 0.255820 0.00000 1.10161089e-05 1.51997191e-02 -3.62932581e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0386 -0.0922 0.1000 -112.9081 -75.8916 -94.4610 0.0005 -0.0004 -2.3277 -18.4879 18.5286 -0.0408 0.0005 -0.0004 -2.3277 0.0043 16.9467 5.8127 0.0001 22.9975 -2.1263 0.0006 -2.6174 0.1518 0.0001 -4536.1145 -1008.7053 -150.4756 0.0297 -0.0272 0.0143 -24.8087 -0.0185 -4.9824 -705.8128 -679.5476 -221.1196 -17.9431 -0.0051 0.0057 0 -738.2874488 7.311E-9 1.284E-4 -13.7452766,13.7755949,-0.0303183,0.0003437,-0.000261,-1.7305539 C01 [X(C14H10F2)] 0.000011 0.0151997 -0.0362933 @ -0.000139855 -0.000005968 -0.000000828 0.000142955 -0.000006704 -0.000002204 -0.000000259 -0.000358526 -0.000113410 0.000049632 -0.000073383 -0.000019494 -0.000045932 -0.000073492 -0.000025308 -0.000274446 0.000085050 0.000000033 0.000271916 0.000085429 -0.000003334 -0.000002453 0.000194365 0.000102989 -0.000148967 0.000153674 0.000045259 0.000145199 0.000151768 0.000046150 0.000320402 0.000005541 -0.000045109 -0.000316986 0.000006478 -0.000044202 0.000431971 -0.000069014 -0.000003879 -0.000433775 -0.000067388 -0.000000383 -0.000067999 -0.000094929 0.000036703 0.000066279 -0.000093370 0.000036721 -0.000000657 0.000191088 -0.000082338 0.000000615 -0.000072002 0.000129106 -0.000066652 0.000046591 -0.000037639 0.000068615 0.000047598 -0.000037550 0.000084185 0.000102703 -0.000008560 -0.000083266 0.000102715 -0.000008418 -0.000014577 -0.000108594 0.000023953 0.000014093 -0.000110012 0.000024430 0.000093929 -0.000019609 -0.000006065 -0.000093967 -0.000020007 -0.000006623 206.14660639999994 AuxInfo=1/0/N:8,15,16,11,12,9,10,3,13,14,6,7,4,5,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26FFCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s1s9;s2s10;s11s13;s12s14;s3;s8;s8;s8;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000150429 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H10F2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.14660639999994 0 1 AuxInfo=1/0/N:8,15,16,11,12,9,10,3,13,14,6,7,4,5,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26FFCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s1s9;s2s10;s11s13;s12s14;s3;s8;s8;s8;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11263.inp" -scrdir="/scratch/" chk=000150429-Freq.chk nprocshared=8 mem=21GB #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 000150429 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 19 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000432 0.000128 0.005576 0.002322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.579354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.8873317983 180 424 180 56 56 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 26 26 26 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 0 206.14660639999994 AuxInfo=1/0/N:8,15,16,11,12,9,10,3,13,14,6,7,4,5,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26FFCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s1s9;s2s10;s11s13;s12s14;s3;s8;s8;s8;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.682122 0.000000 5.058492 5.058487 0.000000 3.687072 6.050828 1.529550 0.000000 6.050831 3.687069 1.529548 2.377377 0.000000 4.190897 5.643316 2.432997 1.428994 2.355678 0.000000 5.643321 4.190891 2.432996 2.355680 1.428992 1.475240 0.000000 5.559094 5.559062 1.552718 2.583463 2.583465 3.604014 3.604012 0.000000 2.419444 7.445700 2.644032 1.405202 3.761620 2.465421 3.692344 3.271045 0.000000 7.445705 2.419437 2.644034 3.761623 1.405204 3.692343 2.465418 3.271026 5.121274 0.000000 3.708008 6.784155 3.771703 2.467638 3.743561 1.413301 2.629668 4.841238 2.867612 5.029415 0.000000 6.784159 3.708006 3.771703 3.743562 2.467639 2.629666 1.413300 4.841221 5.029416 2.867610 3.333512 0.000000 1.411581 8.302994 3.872955 2.399908 4.711472 2.779353 4.233837 4.570628 1.408952 6.115249 2.426660 5.379433 0.000000 8.302999 1.411575 3.872956 4.711475 2.399911 4.233837 2.779353 4.570599 6.115250 1.408949 5.379435 2.426662 6.914517 0.000000 2.419104 8.057472 4.344649 2.829787 4.744694 2.439320 3.866621 5.243263 2.483662 6.116663 1.413796 4.726166 1.408072 6.645923 0.000000 8.057477 2.419100 4.344649 4.744696 2.829788 3.866620 2.439319 5.243237 6.116664 2.483659 4.726167 1.413798 6.645922 1.408073 6.101022 0.000000 5.345368 5.345384 1.110691 2.169680 2.169674 3.140974 3.140974 2.169032 3.002623 3.002640 4.406349 4.406362 4.277570 4.277592 4.872155 4.872175 0.000000 5.633026 5.633002 2.200621 2.840484 2.840502 3.597408 3.597412 1.104065 3.522223 3.522214 4.717336 4.717317 4.629607 4.629581 5.158127 5.158099 3.096141 0.000000 6.625081 5.157267 2.201309 3.533069 2.869874 4.444313 4.137254 1.104814 4.308657 3.068702 5.765673 5.223849 5.636339 4.406533 6.276377 5.338086 2.511537 1.790992 0.000000 5.157303 6.625055 2.201307 2.869873 3.533070 4.137260 4.444315 1.104819 3.068722 4.308644 5.223869 5.765663 4.406565 5.636317 5.338115 6.276358 2.511530 1.790987 1.786172 0.000000 2.639657 7.996557 2.965202 2.200627 4.339712 3.474475 4.555595 3.229776 1.094283 5.597772 3.961281 5.942116 2.174207 6.739259 3.462094 6.920208 3.102380 3.636881 4.200800 2.671231 0.000000 7.996553 2.639659 2.965193 4.339706 2.200622 4.555587 3.474469 3.229743 5.597762 1.094283 5.942110 3.961279 6.739250 2.174209 6.920201 3.462093 3.102390 3.636863 2.671197 4.200772 5.884774 0.000000 4.590244 6.845915 4.622414 3.466713 4.283945 2.190053 2.954123 5.717046 3.962816 5.417434 1.095221 3.175066 3.420906 5.488632 2.174605 4.580827 5.269580 5.513058 6.576185 6.203817 5.056372 6.422287 0.000000 6.845927 4.590239 4.622420 4.283954 3.466718 2.954130 2.190059 5.717033 5.417444 3.962815 3.175074 1.095222 5.488639 3.420906 4.580834 2.174603 5.269602 5.513037 6.203800 6.576180 6.422300 5.056372 2.664325 0.000000 2.630448 8.978375 5.438365 3.922865 5.786486 3.444762 4.805689 6.307312 3.458159 7.137058 2.196849 5.495269 2.167635 7.571395 1.093835 6.901610 5.946715 6.168514 7.352527 6.361202 4.338565 7.975773 2.531963 5.166180 0.000000 8.978378 2.630447 5.438364 5.786487 3.922866 4.805687 3.444760 6.307285 7.137058 3.458156 5.495268 2.196849 7.571393 2.167636 6.901609 1.093835 5.946736 6.168485 6.361171 7.352507 7.975779 4.338567 5.166172 2.531956 7.611141 0.000000 C14H10F2 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 0 206.14660639999994 AuxInfo=1/0/N:8,15,16,11,12,9,10,3,13,14,6,7,4,5,1,2/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26FFCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s4;s5;s6;s7;s1s9;s2s10;s11s13;s12s14;s3;s8;s8;s8;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3483491 0.2904211 0.2427727 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= 6786 NPrTT= 35346 LenC2= 6202 LenP2D= 21335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.77D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -738.086433156509 -738.138464681585 -0.052031525076 -738.249549214164 -0.111084532580 -737.999010482801 0.250538731364 -738.260834598935 -0.261824116134 -738.287452383949 -0.026617785014 -738.287493901228 -0.000041517279 -738.287503850283 -0.000009949055 -738.287504422594 -0.000000572311 -738.287453024729 0.000051397865 -738.287453189813 -0.000000165085 -738.287453202329 -0.000000012516 -738.287453302999 -0.000000100669 -738.287453312059 -0.000000009060 -738.287453312205 -0.000000000147 -738.287453312231 -0.000000000026 -738.287453312231 0.000000000000 -738.287453312 17 7.346389899458e+02 -3.719577993300e+03 1.249764218244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773593. IVT= 118618 IEndB= 118618 NGot= 2818572288 MDV= 2685763476 LenX= 2685763476 LenY= 2685730635 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662805. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.57D-15 1.23D-09 XBig12= 6.00D+02 1.96D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 1.09D+02 3.80D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 6.98D-01 8.61D-02. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 3.20D-04 1.90D-03. 62 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 3.19D-08 1.61D-05. 14 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 3.45D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 1.59D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.226 0.000 155.995 0.000 -8.281 68.596 454.304 0.000 326.353 0.002 -30.459 109.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT998.900S Sat Sep 2 23:33:19 2017 -24.27512 -24.27512 -9.99486 -9.99485 -9.93293 -9.92967 -9.92965 -9.92620 -9.92606 -9.92551 -9.92550 -9.92407 -9.92407 -9.92378 -9.92378 -9.90388 -1.10284 -1.10283 -0.82733 -0.78898 -0.74993 -0.71602 -0.69609 -0.67441 -0.65899 -0.61017 -0.58056 -0.55661 -0.53670 -0.53338 -0.48217 -0.47978 -0.46070 -0.45011 -0.42074 -0.41927 -0.41448 -0.40669 -0.39832 -0.39274 -0.39216 -0.37857 -0.37664 -0.35717 -0.34117 -0.33478 -0.33184 -0.32902 -0.32368 -0.31309 -0.30107 -0.29788 -0.25524 -0.24425 -0.23774 -0.20186 -0.07217 -0.06202 -0.04649 -0.00988 0.04054 0.04806 0.06364 0.08665 0.09783 0.09880 0.11082 0.11316 0.12358 0.12574 0.12717 0.15073 0.15466 0.15959 0.17276 0.17554 0.17842 0.18662 0.19806 0.21584 0.21774 0.24405 0.24536 0.25346 0.26644 0.26655 0.27363 0.28424 0.28549 0.30331 0.30832 0.31177 0.31918 0.33850 0.33866 0.34648 0.35581 0.35958 0.36160 0.37550 0.38161 0.38404 0.38845 0.39753 0.39799 0.40337 0.40751 0.41070 0.41755 0.42589 0.44483 0.45717 0.47461 0.47477 0.48440 0.51551 0.51952 0.53593 0.53763 0.55215 0.58025 0.59628 0.60149 0.60671 0.61710 0.64536 0.68884 0.68973 0.72603 0.73406 0.78743 0.80879 0.82440 0.86349 0.89653 0.89676 0.91003 0.91875 0.92897 0.93940 0.94592 0.94645 0.98338 0.98853 0.99345 1.02300 1.04436 1.08211 1.09466 1.11796 1.13498 1.14792 1.15351 1.16747 1.20102 1.20837 1.23803 1.27972 1.34416 1.39384 1.43346 1.45709 1.92279 1.93746 22.24599 22.40359 22.47843 22.55038 22.55900 22.59360 22.60622 22.64551 22.66181 22.70577 22.70995 22.71455 22.77429 22.80312 52.98650 52.99253 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 F F C C C C C C C C C C C C C C H H H H H H H H H H -0.206586 -0.206584 -0.398926 0.340734 0.340730 0.184050 0.184055 -0.696379 -0.603871 -0.603869 -0.360615 -0.360617 0.340261 0.340261 -0.387625 -0.387625 0.251091 0.236147 0.226090 0.226089 0.270504 0.270503 0.245272 0.245272 0.255820 0.255819 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 F F C C C C C C C C C C C C C C -0.206586 -0.206584 -0.147835 0.340734 0.340730 0.184050 0.184055 -0.008054 -0.333367 -0.333366 -0.115343 -0.115345 0.340261 0.340261 -0.131805 -0.131806 0.00000 1.20810221e-05 -1.48089637e-02 3.64518194e-02 2.30226498e+02 -4.16841372e-05 1.55994791e+02 4.04511615e-04 -8.28110861e+00 6.85955336e+01 -6.8899 -0.0009 -0.0008 -0.0004 5.8535 8.3185 54.0117 107.7698 121.5710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.0108 107.7692 121.5671 151.0946 156.4956 223.7980 238.4575 269.6527 305.6986 339.0837 358.3815 391.8865 411.3605 456.6507 458.3613 501.6685 542.1686 563.9785 565.7667 597.8866 626.7089 686.9084 716.4811 724.5205 753.4720 766.5647 817.9999 830.8824 878.4837 879.6989 882.5762 903.1023 946.7151 947.5224 988.7902 995.1628 1047.9897 1063.1044 1107.1573 1108.1729 1128.6923 1133.4929 1196.1819 1207.1013 1210.4575 1249.7432 1268.7333 1272.8560 1297.8028 1378.5960 1380.7866 1388.0164 1437.3060 1437.4658 1454.8641 1475.4568 1475.7711 1488.6980 1596.0105 1597.0678 1619.9691 1623.3755 2965.0013 2984.5481 3080.0469 3092.2553 3139.1406 3141.9242 3158.7315 3159.1836 3176.2609 3176.7089 7.9934 3.5697 4.6287 4.1505 7.5472 1.7230 1.5529 7.3072 11.5070 7.4638 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