Gaussian 09 GINC-KIMIK2035 CBGUSER 000196976 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1386063999999 0 1 AuxInfo=1/0/N:9,10,15,16,7,8,5,6,13,14,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s3;s4;s1s7s11;s2s8s12;s9s11;s10s12;s7;s8;s9;s10;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7611.inp" -scrdir="/scratch/" chk=000196976.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000196976 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 2 2 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 16 13 14 11 23 24 12 25 26 6 7 9 8 10 13 17 14 18 15 19 16 20 13 15 14 16 21 22 1.3372 1.3372 1.4148 1.0111 1.0111 1.4148 1.0112 1.0112 1.4764 1.4048 1.4039 1.4047 1.404 1.3908 1.091 1.3909 1.091 1.394 1.0908 1.394 1.0908 1.417 1.4109 1.417 1.4111 1.0885 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 23 12 12 25 6 6 7 5 5 8 5 5 13 6 6 14 5 5 15 6 6 16 3 3 13 4 4 14 1 1 7 2 2 8 9 9 11 10 10 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 23 24 24 25 26 26 7 9 9 8 10 10 13 17 17 14 18 18 15 19 19 16 20 20 13 15 15 14 16 16 7 11 11 8 12 12 11 21 21 12 22 22 116.295 115.2658 111.4627 115.2806 116.3104 111.4797 120.1022 120.3572 119.5406 120.1054 120.3513 119.5433 118.8799 120.3487 120.7704 118.8806 120.354 120.7643 121.0091 119.5426 119.4468 121.0083 119.5373 119.4529 122.4178 120.2535 117.1343 122.4323 120.238 117.1364 117.9232 119.2984 122.7778 117.9172 119.3073 122.7751 120.6541 119.631 119.7103 120.6522 119.6361 119.7071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 25 25 26 26 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 14 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 13 15 13 15 14 16 14 16 8 10 8 10 13 17 13 17 15 19 15 19 14 18 14 18 16 20 16 20 1 11 1 11 2 12 2 12 11 21 11 21 12 22 12 22 1 7 1 7 9 21 9 21 2 8 2 8 10 22 10 22 -24.5113 160.7018 -157.7082 27.5049 -157.5744 27.6254 -24.3168 160.883 56.0423 -123.8906 -123.8875 56.1796 179.9347 0.3036 -0.1349 -179.766 -179.9958 0.4606 0.074 -179.4696 179.9368 0.3022 -0.1298 -179.7643 -179.994 0.4618 0.0727 -179.4715 179.4644 -0.2664 -0.9061 179.3631 179.4744 -0.2662 -0.8926 179.3668 0.3869 179.6079 179.9309 -0.848 0.3789 179.593 179.9234 -0.8624 6.0353 -174.2374 -179.0243 0.703 174.3046 -4.9158 -0.7512 -179.9716 6.0044 -174.2584 -179.0432 0.694 174.3306 -4.883 -0.7384 -179.952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 6010 LenP2D= 20312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.98D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00550 0.00795 0.01496 0.01496 0.01543 0.01714 0.01733 0.01792 0.01826 0.01939 0.01942 0.02028 0.02032 0.02044 0.02053 0.02076 0.02082 0.02093 0.02116 0.02116 0.02131 0.02146 0.02169 0.13924 0.15633 0.15989 0.15991 0.15998 0.16000 0.16000 0.16014 0.16074 0.16153 0.22213 0.22368 0.22415 0.23407 0.23479 0.24617 0.24998 0.25000 0.25000 0.25132 0.25338 0.26691 0.34699 0.34716 0.34760 0.34844 0.34989 0.35143 0.36135 0.40025 0.40630 0.41282 0.41285 0.41468 0.43254 0.44044 0.44377 0.44828 0.45292 0.45621 0.45667 0.45777 0.45782 0.45860 0.46228 0.46936 0.48612 0.53380 0.57827 RFO step: Lambda=-2.34848730D-07. 1 2 0.00098438 0.00000042 0.00000949 0.00000949 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 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 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 2.68888 2.68888 2.62720 1.91984 1.91753 2.62720 1.91753 1.91984 2.80799 2.69248 2.69019 2.69248 2.69019 2.63312 2.06810 2.63312 2.06810 2.66143 2.06966 2.66143 2.06966 2.68277 2.68917 2.68277 2.68917 2.07182 2.07182 2.09269 2.10946 2.08102 2.10946 2.09269 2.08102 2.11499 2.12411 2.04409 2.11499 2.12411 2.04409 2.09085 2.11988 2.07188 2.09085 2.11988 2.07188 2.13138 2.08333 2.06796 2.13138 2.08333 2.06796 2.10371 2.15999 2.01948 2.10371 2.15999 2.01948 2.08362 2.03205 2.16745 2.08362 2.03205 2.16745 2.11311 2.09137 2.07860 2.11311 2.09137 2.07860 -0.00334 3.13689 3.13255 -0.01041 3.13254 -0.01042 -0.00333 3.13690 0.51235 -2.62814 -2.62814 0.51456 -3.13875 0.03986 0.00179 -3.10279 -3.13971 0.03692 0.00295 -3.10361 -3.13875 0.03986 0.00179 -3.10279 -3.13971 0.03692 0.00295 -3.10361 -3.13334 -0.00550 -0.02775 3.10009 -3.13334 -0.00550 -0.02775 3.10009 -0.00429 -3.13028 3.10256 -0.02343 -0.00429 -3.13028 3.10256 -0.02343 -0.01050 -3.13872 3.13234 0.00413 -3.13951 -0.01342 0.00078 3.12687 -0.01051 -3.13872 3.13234 0.00413 -3.13951 -0.01342 0.00078 3.12687 0.00021 0.00021 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00004 -0.00001 0.00006 -0.00004 -0.00001 0.00006 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 0.00032 0.00013 0.00003 0.00003 0.00013 0.00003 0.00003 0.00023 -0.00006 0.00008 -0.00006 0.00008 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00006 0.00003 -0.00006 0.00000 0.00000 -0.00016 0.00002 0.00002 0.00002 -0.00016 0.00002 -0.00001 -0.00017 0.00017 -0.00001 -0.00017 0.00017 -0.00011 -0.00011 0.00022 -0.00011 -0.00011 0.00022 -0.00010 -0.00021 0.00030 -0.00010 -0.00021 0.00030 -0.00013 0.00000 0.00013 -0.00013 0.00000 0.00013 0.00017 -0.00014 -0.00002 0.00017 -0.00014 -0.00002 -0.00007 0.00016 -0.00009 -0.00007 0.00016 -0.00009 -0.00077 -0.00057 0.00075 0.00095 0.00076 0.00095 -0.00076 -0.00057 0.00094 0.00095 0.00095 0.00095 -0.00008 -0.00002 -0.00009 -0.00003 0.00005 0.00010 0.00006 0.00011 -0.00008 -0.00002 -0.00009 -0.00003 0.00005 0.00010 0.00006 0.00011 0.00004 0.00009 -0.00002 0.00003 0.00004 0.00009 -0.00002 0.00003 -0.00003 0.00011 -0.00009 0.00004 -0.00003 0.00010 -0.00009 0.00004 0.00018 0.00012 0.00000 -0.00006 -0.00016 -0.00029 0.00002 -0.00010 0.00018 0.00012 0.00000 -0.00006 -0.00016 -0.00029 0.00003 -0.00010 0.00027 0.00027 -0.00018 -0.00004 -0.00006 -0.00018 -0.00006 -0.00004 -0.00014 0.00002 -0.00004 0.00002 -0.00004 -0.00004 0.00002 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00009 -0.00003 0.00009 -0.00001 -0.00001 -0.00010 -0.00001 0.00011 -0.00001 -0.00010 0.00011 -0.00023 0.00013 0.00011 -0.00023 0.00013 0.00011 -0.00015 -0.00009 0.00025 -0.00015 -0.00009 0.00025 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 -0.00008 -0.00007 0.00015 -0.00008 -0.00007 0.00015 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00084 0.00042 -0.00049 -0.00090 -0.00049 -0.00090 0.00083 0.00042 0.00015 0.00055 0.00055 0.00095 0.00025 0.00004 -0.00013 -0.00034 -0.00019 -0.00008 0.00019 0.00030 0.00025 0.00004 -0.00013 -0.00034 -0.00020 -0.00008 0.00019 0.00030 -0.00024 -0.00008 -0.00004 0.00011 -0.00024 -0.00008 -0.00004 0.00012 -0.00003 -0.00007 -0.00015 -0.00018 -0.00003 -0.00007 -0.00015 -0.00018 0.00000 -0.00015 0.00039 0.00023 0.00022 0.00026 -0.00017 -0.00014 0.00001 -0.00015 0.00039 0.00023 0.00022 0.00026 -0.00017 -0.00014 0.00059 0.00059 -0.00005 -0.00001 -0.00003 -0.00005 -0.00003 -0.00001 0.00009 -0.00004 0.00003 -0.00004 0.00003 -0.00007 0.00001 -0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00021 0.00005 0.00017 0.00005 -0.00021 0.00017 -0.00024 -0.00004 0.00028 -0.00024 -0.00004 0.00028 -0.00027 -0.00020 0.00047 -0.00027 -0.00020 0.00047 -0.00012 -0.00023 0.00034 -0.00012 -0.00023 0.00034 -0.00012 0.00006 0.00006 -0.00012 0.00006 0.00006 0.00009 -0.00022 0.00013 0.00009 -0.00022 0.00013 -0.00008 0.00016 -0.00009 -0.00008 0.00016 -0.00008 0.00007 -0.00015 0.00026 0.00005 0.00027 0.00005 0.00006 -0.00015 0.00109 0.00150 0.00150 0.00191 0.00017 0.00002 -0.00022 -0.00037 -0.00014 0.00002 0.00025 0.00041 0.00017 0.00002 -0.00022 -0.00037 -0.00015 0.00002 0.00025 0.00041 -0.00020 0.00001 -0.00006 0.00015 -0.00020 0.00001 -0.00007 0.00015 -0.00006 0.00004 -0.00024 -0.00014 -0.00006 0.00003 -0.00023 -0.00014 0.00018 -0.00002 0.00038 0.00018 0.00006 -0.00003 -0.00015 -0.00024 0.00018 -0.00002 0.00038 0.00017 0.00006 -0.00003 -0.00015 -0.00024 2.68947 2.68947 2.62715 1.91983 1.91750 2.62715 1.91750 1.91983 2.80808 2.69244 2.69022 2.69244 2.69022 2.63305 2.06812 2.63306 2.06812 2.66144 2.06965 2.66144 2.06965 2.68278 2.68919 2.68278 2.68919 2.07182 2.07182 2.09248 2.10950 2.08119 2.10950 2.09248 2.08119 2.11475 2.12407 2.04437 2.11475 2.12407 2.04437 2.09058 2.11968 2.07235 2.09058 2.11968 2.07235 2.13126 2.08310 2.06830 2.13126 2.08310 2.06830 2.10359 2.16005 2.01954 2.10359 2.16005 2.01954 2.08371 2.03183 2.16757 2.08371 2.03183 2.16757 2.11303 2.09153 2.07852 2.11303 2.09153 2.07852 -0.00327 3.13674 3.13281 -0.01036 3.13280 -0.01037 -0.00326 3.13675 0.51344 -2.62664 -2.62664 0.51647 -3.13858 0.03988 0.00156 -3.10316 -3.13986 0.03694 0.00319 -3.10319 -3.13858 0.03988 0.00157 -3.10316 -3.13986 0.03694 0.00319 -3.10320 -3.13354 -0.00549 -0.02782 3.10023 -3.13354 -0.00549 -0.02782 3.10023 -0.00435 -3.13024 3.10232 -0.02357 -0.00435 -3.13024 3.10232 -0.02357 -0.01032 -3.13874 3.13273 0.00431 -3.13945 -0.01345 0.00063 3.12663 -0.01032 -3.13874 3.13273 0.00430 -3.13945 -0.01345 0.00063 3.12664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000031 0.003532 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.625479e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 15 16 13 14 11 23 24 12 25 26 6 7 9 8 10 13 17 14 18 15 19 16 20 13 15 14 16 21 22 1.4229 1.4229 1.3903 1.0159 1.0147 1.3903 1.0147 1.0159 1.4859 1.4248 1.4236 1.4248 1.4236 1.3934 1.0944 1.3934 1.0944 1.4084 1.0952 1.4084 1.0952 1.4197 1.423 1.4197 1.423 1.0964 1.0964 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 23 12 12 25 6 6 7 5 5 8 5 5 13 6 6 14 5 5 15 6 6 16 3 3 13 4 4 14 1 1 7 2 2 8 9 9 11 10 10 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 23 24 24 25 26 26 7 9 9 8 10 10 13 17 17 14 18 18 15 19 19 16 20 20 13 15 15 14 16 16 7 11 11 8 12 12 11 21 21 12 22 22 119.9023 120.863 119.2339 120.863 119.9023 119.2339 121.1798 121.7026 117.1176 121.1798 121.7026 117.1176 119.7969 121.46 118.71 119.7969 121.46 118.7099 122.1189 119.3661 118.4855 122.1189 119.366 118.4855 120.5338 123.7582 115.7079 120.5339 123.7581 115.7079 119.3825 116.4276 124.1856 119.3824 116.4277 124.1855 121.0722 119.8268 119.0951 121.0722 119.8268 119.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 24 24 25 25 26 26 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 3 3 15 15 3 3 13 13 4 4 16 16 4 4 14 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 13 15 13 15 14 16 14 16 8 10 8 10 13 17 13 17 15 19 15 19 14 18 14 18 16 20 16 20 1 11 1 11 2 12 2 12 11 21 11 21 12 22 12 22 1 7 1 7 9 21 9 21 2 8 2 8 10 22 10 -0.1914 179.7306 179.4817 -0.5963 179.4811 -0.5971 -0.1907 179.7311 29.3553 -150.5813 -150.5813 29.4822 -179.8371 2.284 0.1023 -177.7766 -179.8922 2.1155 0.1687 -177.8236 -179.837 2.284 0.1023 -177.7766 -179.8922 2.1154 0.1688 -177.8236 -179.5274 -0.3152 -1.5902 177.622 -179.5273 -0.3152 -1.5902 177.622 -0.2459 -179.3516 177.7634 -1.3423 -0.2459 -179.3515 177.7634 -1.3422 -0.6019 -179.8353 179.4701 0.2366 -179.8809 -0.7687 0.0446 179.1567 -0.6021 -179.8355 179.47 0.2366 -179.8807 -0.7686 0.0446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1386063999999 AuxInfo=1/0/N:9,10,15,16,7,8,5,6,13,14,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s3;s4;s1s7s11;s2s8s12;s9s11;s10s12;s7;s8;s9;s10;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.306410 0.000000 2.832771 8.826292 0.000000 8.826237 2.833161 9.970139 0.000000 3.616850 4.834296 4.248246 5.724040 0.000000 4.834310 3.616809 5.724050 4.248233 1.476378 0.000000 2.337609 5.299041 3.761488 6.566948 1.404799 2.496712 0.000000 5.299028 2.337622 6.566983 3.761626 2.496684 1.404720 3.103261 0.000000 4.105818 5.876416 3.725991 6.521811 1.403937 2.499162 2.426787 3.597373 0.000000 5.876480 4.105904 6.521741 3.725882 2.499161 1.404022 3.597437 2.426826 3.112039 0.000000 2.377151 7.447440 1.414813 8.559841 2.836715 4.313060 2.465013 5.167207 2.437165 5.162094 0.000000 7.447438 2.377220 8.559841 1.414780 4.313057 2.836713 5.167211 2.465030 5.162128 2.437207 7.149614 0.000000 1.337242 6.612764 2.481791 7.927949 2.407291 3.763098 1.390798 4.422679 2.768721 4.774827 1.417048 6.520334 0.000000 6.612834 1.337243 7.928072 2.481895 3.763166 2.407318 4.422760 1.390900 4.774887 2.768806 6.520425 1.417003 5.775527 0.000000 3.638102 7.092742 2.450299 7.902096 2.435347 3.784398 2.814865 4.796140 1.394037 4.440378 1.410945 6.529242 2.412992 6.061159 0.000000 7.092772 3.638278 7.901984 2.450192 3.784354 2.435362 4.796162 2.814922 4.440329 1.393981 6.529164 1.411074 6.061054 2.413091 5.799519 0.000000 2.586764 4.876888 4.641353 6.321295 2.170824 2.717334 1.090992 2.957016 3.419262 3.821103 3.450947 4.983396 2.162667 4.148683 3.905842 4.814511 0.000000 4.876949 2.586638 6.321493 4.641485 2.717410 2.170802 2.957106 1.090983 3.821116 3.419331 4.983523 3.450914 4.148722 2.162688 4.814563 3.905891 2.728796 0.000000 5.196595 5.922348 4.598350 6.222694 2.161297 2.707524 3.413822 3.810323 1.090838 2.955672 3.420878 4.959136 3.859539 4.777297 2.151379 4.150411 4.319605 4.212590 0.000000 5.922290 5.196672 6.222424 4.598271 2.707392 2.161310 3.810263 3.413794 2.955551 1.090830 4.958931 3.420975 4.777100 3.859616 4.150331 2.151388 4.212489 4.319603 2.723589 0.000000 4.534520 7.939805 2.679158 8.600374 3.416357 4.649667 3.903251 5.687463 2.151406 5.144483 2.167456 7.272134 3.407545 6.893082 1.088478 6.468077 4.994229 5.741704 2.468509 4.732712 0.000000 7.939946 4.534666 8.600279 2.678880 4.649667 3.416418 5.687571 3.903306 5.144450 2.151407 7.272092 2.167535 6.893055 3.407599 6.468102 1.088476 5.741767 4.994275 4.732755 2.468633 7.040176 0.000000 2.535713 9.148835 1.011113 10.498942 4.803258 6.263616 4.056592 6.968092 4.498042 7.170575 2.071589 9.085940 2.675132 8.347907 3.319041 8.527132 4.774468 6.596913 5.440436 6.957018 3.642173 9.279633 0.000000 3.782542 9.347197 1.011146 10.446102 4.782267 6.238069 4.513317 7.094897 4.005233 6.992313 2.060415 9.052369 3.329082 8.444104 2.623767 8.369409 5.462307 6.856955 4.712895 6.653385 2.448730 9.038632 1.671209 0.000000 9.346736 3.782489 10.446141 1.011194 6.238168 4.782389 7.094618 4.513342 6.992841 4.005498 9.052450 2.060586 8.443784 3.329002 8.369919 2.624193 6.856224 5.462215 6.654420 4.713319 9.039339 2.449325 11.009238 10.934850 0.000000 9.149389 2.535534 10.499150 1.011164 6.263802 4.803434 6.968535 4.056666 7.170531 4.498387 9.086129 2.071766 8.348211 2.675039 8.527169 3.319507 6.597452 4.774374 6.956923 5.440904 9.279485 3.642675 10.956226 11.009352 1.671459 0.000000 1.4461188 0.2303558 0.2109608 -9.97781 -9.95187 -9.95185 -9.90486 -9.90470 -9.90295 -9.90294 -9.90272 -9.90272 -9.89861 -9.89860 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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|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 -24.28064 -24.28063 -14.00997 -14.00997 -9.97782 -9.97781 -9.95187 -9.95185 -9.90486 -9.90470 -9.90295 -9.90294 -9.90272 -9.90272 -9.89861 -9.89860 -1.13657 -1.13656 -0.84831 -0.84796 -0.78879 -0.76550 -0.69674 -0.68204 -0.67806 -0.64701 -0.58042 -0.56601 -0.56115 -0.53627 -0.50225 -0.48135 -0.47904 -0.47045 -0.46354 -0.44458 -0.41917 -0.41411 -0.41372 -0.41032 -0.40864 -0.39165 -0.38851 -0.36842 -0.35015 -0.33202 -0.32793 -0.32592 -0.32360 -0.31128 -0.29548 -0.28282 -0.26339 -0.22143 -0.21935 -0.18693 -0.16729 -0.03728 -0.03634 -0.02530 -0.00121 0.04952 0.05171 0.08248 0.09393 0.10635 0.11402 0.11702 0.12144 0.12957 0.13204 0.14743 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13090 0.86139 1.02166 0.90829 1.35716 1.23608 1.35770 0.45017 0.38931 0.47010 1.13090 0.86139 1.02166 0.90830 1.35718 1.23606 1.35770 0.45018 0.38930 0.47010 1.15919 0.83118 0.82758 0.78675 0.93738 1.03849 1.14277 0.18886 0.26144 0.45173 1.15919 0.83118 0.82751 0.78670 0.93739 1.03901 1.14231 0.18890 0.26248 0.45093 1.17428 0.81390 0.75094 0.41880 0.91307 0.89490 0.82357 -0.13744 -0.14479 0.10752 1.17428 0.81390 0.75094 0.41879 0.91306 0.89494 0.82355 -0.13745 -0.14486 0.10759 1.17430 0.81400 0.74637 0.56151 0.91156 0.91249 0.82793 0.13105 0.23610 0.24795 1.17430 0.81400 0.74637 0.56153 0.91153 0.91253 0.82790 0.13102 0.23609 0.24797 1.17435 0.81400 0.75001 0.54505 0.92401 0.89780 0.80985 0.10628 0.18985 0.21564 1.17435 0.81400 0.75002 0.54505 0.92404 0.89781 0.80980 0.10626 0.18981 0.21567 1.17435 0.81408 0.76194 0.34578 0.83222 0.91282 0.84217 -0.04581 0.01155 0.17371 1.17435 0.81408 0.76193 0.34581 0.83220 0.91280 0.84217 -0.04586 0.01104 0.17399 1.17434 0.81395 0.77474 0.26019 0.91344 0.78031 0.85737 0.01337 0.02489 0.15045 1.17434 0.81395 0.77472 0.26022 0.91341 0.78023 0.85748 0.01345 0.02488 0.15050 1.17430 0.81410 0.74682 0.51764 0.92828 0.88570 0.83073 0.09056 0.12588 0.22769 1.17430 0.81410 0.74683 0.51771 0.92829 0.88568 0.83069 0.09067 0.12580 0.22776 0.51160 0.21677 0.51160 0.21677 0.51762 0.23386 0.51762 0.23386 0.51815 0.25190 0.51814 0.25184 0.50167 0.19764 0.50433 0.20598 0.50428 0.20596 0.50162 0.19765 0.0014 -1.5047 0.0022 1.5047 -64.1580 -89.3277 -94.8717 0.0085 -18.2938 0.0023 18.6278 -6.5419 -12.0859 0.0085 -18.2938 0.0023 0.0649 7.4815 -0.0216 -0.0363 -8.4460 0.0668 0.0332 4.6771 -0.0055 15.7318 -3730.4921 -707.3122 -282.5088 0.3247 -530.2433 0.0497 0.0156 -63.5683 0.0107 -968.0275 -928.1775 -159.5144 0.0944 -77.2772 -0.0005 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 0 210.1386063999999 AuxInfo=1/0/N:9,10,15,16,7,8,5,6,13,14,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s3;s4;s1s7s11;s2s8s12;s9s11;s10s12;s7;s8;s9;s10;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.307766 0.000000 2.760358 8.951821 0.000000 8.951821 2.760360 10.063765 0.000000 3.737549 4.967120 4.289167 5.775026 0.000000 4.967120 3.737548 5.775026 4.289167 1.485926 0.000000 2.431393 5.291798 3.739603 6.618106 1.424798 2.535788 0.000000 5.291799 2.431392 6.618106 3.739604 2.535788 1.424797 3.024978 0.000000 4.189490 6.186415 3.757736 6.642179 1.423588 2.541230 2.430174 3.788908 0.000000 6.186415 4.189490 6.642179 3.757735 2.541230 1.423588 3.788908 2.430174 3.045178 0.000000 2.416230 7.635967 1.390256 8.674744 2.899753 4.385676 2.485942 5.267874 2.465226 5.273205 0.000000 7.635968 2.416229 8.674744 1.390256 4.385675 2.899753 5.267874 2.485942 5.273205 2.465226 7.285412 0.000000 1.422894 6.644838 2.440023 7.987805 2.438170 3.805860 1.393388 4.396277 2.766715 4.942420 1.419663 6.624423 0.000000 6.644839 1.422893 7.987805 2.440024 3.805860 2.438170 4.396277 1.393388 4.942421 2.766715 6.624424 1.419663 5.777807 0.000000 3.696640 7.394062 2.481254 8.031233 2.478320 3.841701 2.822845 4.975820 1.408369 4.433603 1.423045 6.653942 2.406906 6.225221 0.000000 7.394062 3.696640 8.031232 2.481253 3.841701 2.478320 4.975819 2.822844 4.433603 1.408368 6.653941 1.423046 6.225220 2.406907 5.831563 0.000000 2.632342 4.741336 4.585553 6.383086 2.203483 2.786155 1.094393 2.778806 3.440384 4.116119 3.454546 5.116853 2.145761 4.068326 3.915810 5.094087 0.000000 4.741338 2.632340 6.383088 4.585553 2.786156 2.203483 2.778807 1.094393 4.116120 3.440384 5.116854 3.454545 4.068327 2.145760 5.094089 3.915809 2.285929 0.000000 5.284052 6.350669 4.634598 6.388451 2.180659 2.759277 3.428003 4.089422 1.095219 2.767390 3.443878 5.087300 3.861348 5.026831 2.157390 4.066008 4.360564 4.625217 0.000000 6.350669 5.284052 6.388450 4.634597 2.759276 2.180659 4.089421 3.428002 2.767389 1.095219 5.087299 3.443878 5.026829 3.861348 4.066008 2.157390 4.625216 4.360564 2.252591 0.000000 4.587295 8.317515 2.735913 8.755270 3.463951 4.713343 3.919088 5.918197 2.172902 5.091021 2.178157 7.405526 3.408773 7.104035 1.096362 6.462679 5.012171 6.102916 2.476154 4.546979 0.000000 8.317516 4.587294 8.755270 2.735910 4.713343 3.463952 5.918197 3.919088 5.091022 2.172902 7.405526 2.178157 7.104035 3.408773 6.462680 1.096362 6.102915 5.012170 4.546980 2.476156 6.966909 0.000000 2.397943 9.252226 1.015936 10.573802 4.853427 6.317440 4.031627 7.009625 4.555718 7.299862 2.091214 9.195375 2.640238 8.396618 3.388489 8.661143 4.692710 6.641466 5.507871 7.138591 3.744596 9.442969 0.000000 3.774598 9.708006 1.014716 10.651903 4.909573 6.380136 4.576552 7.334172 4.115765 7.106265 2.099956 9.263454 3.363286 8.677189 2.719550 8.510361 5.495000 7.183000 4.822656 6.723601 2.550435 9.152240 1.751769 0.000000 9.708006 3.774600 10.651902 1.014716 6.380134 4.909572 7.334172 4.576552 7.106262 4.115763 9.263453 2.099956 8.677188 3.363286 8.510359 2.719548 7.182999 5.494999 6.723599 4.822654 9.152237 2.550431 11.218632 11.179762 0.000000 9.252230 2.397947 10.573804 1.015936 6.317442 4.853429 7.009627 4.031629 7.299863 4.555718 9.195377 2.091214 8.396620 2.640240 8.661144 3.388490 6.641468 4.692712 7.138592 5.507871 9.442970 3.744594 11.016080 11.218635 1.751769 0.000000 1.4167294 0.2279790 0.1998898 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. 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 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 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= 5988 LenP2D= 20164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.29D-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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -771.279480642036 -771.316297257876 -0.036816615840 -771.475276920773 -0.158979662897 -771.500524697889 -0.025247777116 -771.527664629461 -0.027139931572 -771.530369959672 -0.002705330211 -771.530596392497 -0.000226432825 -771.530621377421 -0.000024984924 -771.530623502587 -0.000002125166 -771.530747472535 -0.000123969948 -771.530747756876 -0.000000284340 -771.530747737212 0.000000019664 -771.530747764893 -0.000000027681 -771.530747765668 -0.000000000776 -771.530747765760 -0.000000000092 -771.530747765760 0.000000000000 -771.530747765776 -0.000000000016 -771.530747766 17 7.685956835015e+02 -3.813188265958e+03 1.269795437437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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. 5.51192763e-04 -5.91999250e-01 8.74828318e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.036385299 0.044913695 -0.023449747 0.036398368 0.044917281 0.023439654 0.008945838 0.009137359 0.005252719 -0.008888986 0.009171753 -0.005223720 0.009788843 0.000551563 -0.000844012 -0.009795488 0.000482985 0.000810718 0.000928651 -0.000112927 0.003555025 -0.000838773 -0.000094814 -0.003542893 0.002150879 -0.007942846 0.002246119 -0.002190712 -0.007894228 -0.002223913 -0.010468077 -0.004344024 -0.003715627 0.010456376 -0.004422191 0.003653651 0.023134249 -0.036885089 0.019447834 -0.023214396 -0.036895962 -0.019432939 -0.002220102 -0.001572741 0.000023371 0.002268040 -0.001504658 0.000003401 -0.001098450 0.002463069 -0.001626944 0.001090453 0.002463932 0.001630029 0.002146412 -0.001597692 0.001496640 -0.002143007 -0.001607259 -0.001496245 -0.003807392 -0.003548841 0.001758835 0.003806493 -0.003544604 -0.001762080 -0.004256908 0.009365494 -0.007648600 -0.003304113 -0.010421266 0.003794407 0.003279341 -0.010373248 -0.003773324 0.004217759 0.009295258 0.007627639 0.044917281 0.013432147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.552767239462 -771.552793659961 -0.000026420499 -771.552792763012 0.000000896949 -771.552793913519 -0.000001150507 -771.552793920962 -0.000000007443 -771.552793933028 -0.000000012066 -771.552793933389 -0.000000000361 -771.552793933448 -0.000000000059 -771.552793933462 -0.000000000013 -771.552793933 9 7.677973624933e+02 -3.789053533844e+03 1.258362741834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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. (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 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 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13098 0.86135 1.02312 0.92123 1.33146 1.19632 1.38891 0.46410 0.40334 0.50622 1.13098 0.86135 1.02312 0.92123 1.33146 1.19631 1.38892 0.46410 0.40333 0.50622 1.15900 0.83145 0.80935 0.75154 0.94437 1.00474 1.21186 0.19144 0.23299 0.54398 1.15900 0.83145 0.80935 0.75154 0.94437 1.00473 1.21187 0.19144 0.23298 0.54399 1.17432 0.81393 0.74916 0.44420 0.90127 0.90045 0.81012 -0.13276 -0.24387 0.17908 1.17432 0.81393 0.74916 0.44420 0.90127 0.90045 0.81011 -0.13276 -0.24389 0.17911 1.17431 0.81402 0.74500 0.57431 0.90677 0.93296 0.80235 0.11285 0.20636 0.24876 1.17431 0.81402 0.74500 0.57431 0.90677 0.93296 0.80235 0.11285 0.20636 0.24877 1.17437 0.81403 0.74888 0.55970 0.91687 0.91786 0.78127 0.09819 0.15894 0.22955 1.17437 0.81403 0.74888 0.55970 0.91687 0.91787 0.78126 0.09819 0.15893 0.22956 1.17436 0.81409 0.76355 0.32272 0.83595 0.93180 0.81590 -0.04457 -0.08385 0.17783 1.17436 0.81409 0.76355 0.32272 0.83595 0.93180 0.81590 -0.04457 -0.08386 0.17784 1.17444 0.81390 0.76939 0.33934 0.89971 0.72617 0.88220 0.03688 -0.00689 0.19841 1.17444 0.81390 0.76939 0.33934 0.89970 0.72617 0.88220 0.03688 -0.00690 0.19842 1.17431 0.81413 0.74350 0.53307 0.91848 0.89669 0.81842 0.11846 0.10389 0.26194 1.17431 0.81413 0.74350 0.53307 0.91848 0.89669 0.81841 0.11846 0.10388 0.26194 0.51079 0.23191 0.51079 0.23191 0.51699 0.25231 0.51699 0.25231 0.51460 0.26415 0.51460 0.26415 0.48946 0.18269 0.49475 0.19713 0.49475 0.19713 0.48946 0.18269 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 N N C C C C C C C C C C C C H H H H H H H H H H -0.227025 -0.227025 -0.680720 -0.680720 0.404093 0.404094 -0.517703 -0.517703 -0.399655 -0.399655 0.292214 0.292215 0.166468 0.166468 -0.382889 -0.382889 0.257303 0.257303 0.230694 0.230694 0.221253 0.221253 0.327849 0.308118 0.308118 0.327849 0.00000 -8.11672830e-06 -1.31153667e+00 6.03303502e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -3.3336 0.0002 3.3336 -54.9484 -87.7530 -98.0007 -0.0005 -5.3262 -0.0007 25.2856 -7.5190 -17.7667 -0.0005 -5.3262 -0.0007 -0.0027 -11.4121 -0.0295 0.0006 -62.1393 -0.0020 -0.0026 8.1566 -0.0076 8.6569 -3390.7043 -828.4443 -160.2314 -0.0036 -101.0112 0.0108 0.0112 35.0616 0.0153 -967.1699 -981.9511 -171.8245 -0.0064 -31.7602 0.0111 0 -771.5527939 4.874E-9 6.202E-5 18.7992611,-5.5901774,-13.2090837,-0.0003761,-3.9598744,-0.0005012 C01 [X(C12H10F2N2)] -0.0000081 -1.3115367 0.0000603 @ -0.000120688 0.000171597 -0.000035643 0.000120934 0.000171860 0.000035650 -0.000008172 -0.000015986 0.000010809 0.000008162 -0.000015910 -0.000010510 -0.000057271 -0.000013967 -0.000006869 0.000057280 -0.000014466 0.000006695 -0.000019199 0.000075145 -0.000026895 0.000019453 0.000075451 0.000026976 -0.000013613 -0.000022505 0.000015351 0.000013269 -0.000022252 -0.000015202 -0.000049482 0.000026064 -0.000013836 0.000049665 0.000025569 0.000013503 0.000167970 -0.000234138 0.000057761 -0.000168496 -0.000234274 -0.000057641 0.000021955 -0.000009039 0.000004760 -0.000021639 -0.000008841 -0.000004782 0.000032566 -0.000011826 0.000006441 -0.000032619 -0.000011869 -0.000006433 0.000017306 0.000015631 0.000003831 -0.000017249 0.000015598 -0.000003826 -0.000006832 0.000006654 -0.000002245 0.000006754 0.000006622 0.000002258 0.000020134 0.000001618 -0.000005353 0.000013308 0.000010816 -0.000000972 -0.000013296 0.000010797 0.000000905 -0.000020200 0.000001652 0.000005267 210.1386063999999 AuxInfo=1/0/N:9,10,15,16,7,8,5,6,13,14,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s3;s4;s1s7s11;s2s8s12;s9s11;s10s12;s7;s8;s9;s10;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000196976 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10F2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1386063999999 0 1 AuxInfo=1/0/N:9,10,15,16,7,8,5,6,13,14,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s3;s4;s1s7s11;s2s8s12;s9s11;s10s12;s7;s8;s9;s10;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22742.inp" -scrdir="/scratch/" chk=000196976-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000196976 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 2 2 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| 0.000234 0.000062 0.004937 0.001874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.580389e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.3406724685 180 424 180 57 57 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 0 210.1386063999999 AuxInfo=1/0/N:9,10,15,16,7,8,5,6,13,14,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s3;s4;s1s7s11;s2s8s12;s9s11;s10s12;s7;s8;s9;s10;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.307766 0.000000 2.760358 8.951821 0.000000 8.951820 2.760360 10.063765 0.000000 3.737549 4.967119 4.289167 5.775025 0.000000 4.967120 3.737549 5.775026 4.289166 1.485926 0.000000 2.431393 5.291798 3.739603 6.618105 1.424798 2.535788 0.000000 5.291799 2.431392 6.618106 3.739603 2.535788 1.424797 3.024978 0.000000 4.189489 6.186415 3.757735 6.642179 1.423588 2.541231 2.430174 3.788909 0.000000 6.186415 4.189489 6.642178 3.757735 2.541230 1.423588 3.788908 2.430173 3.045178 0.000000 2.416229 7.635967 1.390256 8.674743 2.899753 4.385675 2.485942 5.267874 2.465225 5.273205 0.000000 7.635967 2.416229 8.674744 1.390255 4.385675 2.899753 5.267874 2.485941 5.273206 2.465226 7.285412 0.000000 1.422894 6.644838 2.440023 7.987804 2.438170 3.805859 1.393388 4.396276 2.766714 4.942420 1.419663 6.624423 0.000000 6.644839 1.422893 7.987805 2.440023 3.805860 2.438171 4.396277 1.393388 4.942421 2.766715 6.624424 1.419662 5.777807 0.000000 3.696639 7.394063 2.481253 8.031233 2.478320 3.841701 2.822845 4.975820 1.408369 4.433603 1.423045 6.653942 2.406906 6.225221 0.000000 7.394061 3.696640 8.031231 2.481253 3.841700 2.478319 4.975818 2.822843 4.433603 1.408368 6.653941 1.423046 6.225219 2.406906 5.831563 0.000000 2.632341 4.741337 4.585553 6.383086 2.203484 2.786155 1.094392 2.778807 3.440384 4.116119 3.454545 5.116853 2.145760 4.068326 3.915810 5.094087 0.000000 4.741338 2.632340 6.383087 4.585553 2.786156 2.203484 2.778807 1.094393 4.116120 3.440384 5.116854 3.454545 4.068326 2.145761 5.094089 3.915809 2.285929 0.000000 5.284052 6.350669 4.634598 6.388451 2.180659 2.759277 3.428003 4.089422 1.095220 2.767389 3.443878 5.087300 3.861348 5.026831 2.157391 4.066008 4.360564 4.625217 0.000000 6.350668 5.284052 6.388450 4.634597 2.759275 2.180659 4.089420 3.428002 2.767389 1.095219 5.087298 3.443879 5.026829 3.861348 4.066008 2.157390 4.625216 4.360563 2.252591 0.000000 4.587294 8.317514 2.735913 8.755269 3.463951 4.713342 3.919088 5.918197 2.172901 5.091020 2.178157 7.405525 3.408773 7.104035 1.096361 6.462678 5.012170 6.102915 2.476154 4.546978 0.000000 8.317516 4.587294 8.755271 2.735910 4.713343 3.463952 5.918198 3.919088 5.091022 2.172903 7.405526 2.178158 7.104035 3.408773 6.462681 1.096363 6.102916 5.012171 4.546980 2.476156 6.966909 0.000000 2.397942 9.252226 1.015936 10.573802 4.853428 6.317440 4.031627 7.009625 4.555717 7.299862 2.091214 9.195375 2.640239 8.396618 3.388489 8.661142 4.692710 6.641465 5.507871 7.138590 3.744596 9.442970 0.000000 3.774598 9.708006 1.014716 10.651903 4.909573 6.380135 4.576552 7.334172 4.115765 7.106264 2.099957 9.263454 3.363287 8.677189 2.719549 8.510360 5.495000 7.183000 4.822656 6.723600 2.550435 9.152240 1.751769 0.000000 9.708007 3.774600 10.651902 1.014716 6.380134 4.909572 7.334172 4.576552 7.106263 4.115764 9.263453 2.099957 8.677188 3.363287 8.510360 2.719549 7.183000 5.495000 6.723599 4.822655 9.152237 2.550431 11.218633 11.179762 0.000000 9.252230 2.397947 10.573804 1.015936 6.317442 4.853429 7.009627 4.031629 7.299863 4.555718 9.195377 2.091214 8.396619 2.640240 8.661145 3.388490 6.641468 4.692712 7.138591 5.507871 9.442969 3.744594 11.016080 11.218635 1.751769 0.000000 C12H10F2N2 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 0 210.1386063999999 AuxInfo=1/0/N:9,10,15,16,7,8,5,6,13,14,11,12,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26FFNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s3;s4;s1s7s11;s2s8s12;s9s11;s10s12;s7;s8;s9;s10;s15;s16;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4167296 0.2279790 0.1998898 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= 5988 LenP2D= 20164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.29D-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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -771.322837321867 -771.359124142265 -0.036286820398 -771.496210549721 -0.137086407456 -771.519970634540 -0.023760084819 -771.549847156127 -0.029876521587 -771.552554560088 -0.002707403961 -771.552780560721 -0.000226000633 -771.552811603445 -0.000031042724 -771.552813742678 -0.000002139233 -771.552793757563 0.000019985115 -771.552793838702 -0.000000081139 -771.552793853157 -0.000000014455 -771.552793875633 -0.000000022476 -771.552793881313 -0.000000005680 -771.552793881429 -0.000000000116 -771.552793881426 0.000000000003 -771.552793881441 -0.000000000015 -771.552793881 17 7.677973624501e+02 -3.789053610649e+03 1.258362781849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 8.66D-15 1.23D-09 XBig12= 9.11D+02 2.55D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 1.25D+02 2.94D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 5.66D-01 1.02D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 3.06D-04 1.84D-03. 61 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 9.15D-08 2.66D-05. 12 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 1.17D-11 3.91D-07. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 2.25D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.088 0.000 137.573 -6.098 0.000 64.512 559.830 0.000 302.719 -11.193 0.000 100.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1228.400S 2017-10-30T21:52:45.000+01:00 -24.26905 -24.26905 -14.01299 -14.01298 -9.97584 -9.97582 -9.95796 -9.95795 -9.91153 -9.91139 -9.90711 -9.90710 -9.90651 -9.90650 -9.90319 -9.90318 -1.09367 -1.09366 -0.84668 -0.84641 -0.78255 -0.76099 -0.69398 -0.68032 -0.67390 -0.64603 -0.57977 -0.56549 -0.55617 -0.52905 -0.49416 -0.48627 -0.48300 -0.47478 -0.46331 -0.43116 -0.41824 -0.41299 -0.40060 -0.39220 -0.38876 -0.38646 -0.38217 -0.36380 -0.34400 -0.33083 -0.33007 -0.32285 -0.31921 -0.30530 -0.30037 -0.29459 -0.26091 -0.22172 -0.21925 -0.19164 -0.15904 -0.04538 -0.03657 -0.02948 0.01217 0.03400 0.03738 0.07167 0.07815 0.09669 0.10609 0.11067 0.11836 0.12618 0.12908 0.14324 0.15166 0.16689 0.17336 0.17773 0.21021 0.21582 0.21945 0.22906 0.23135 0.23908 0.25233 0.26908 0.28310 0.29562 0.30463 0.30571 0.32354 0.32769 0.32825 0.33100 0.33799 0.34001 0.36622 0.37066 0.37329 0.37651 0.37967 0.38483 0.39303 0.40403 0.41165 0.42007 0.42215 0.42887 0.43711 0.43963 0.44814 0.46704 0.46793 0.47460 0.48571 0.50921 0.51330 0.51445 0.53580 0.54596 0.55276 0.57596 0.58401 0.62334 0.63614 0.64455 0.65188 0.68243 0.68483 0.71014 0.76704 0.79001 0.79283 0.80477 0.80504 0.89284 0.89880 0.90200 0.91195 0.91495 0.92344 0.95199 0.95443 0.98255 0.99746 1.00180 1.00399 1.03881 1.03973 1.04636 1.04783 1.11232 1.13757 1.16073 1.18851 1.19858 1.20823 1.21743 1.31935 1.33114 1.40906 1.43126 1.43670 1.44990 1.93725 1.94864 22.23626 22.41538 22.52997 22.56508 22.57837 22.61335 22.62484 22.70095 22.70232 22.71476 22.76918 22.79959 31.48637 31.48932 52.99457 53.00010 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 N N C C C C C C C C C C C C H H H H H H H H H H -0.227025 -0.227025 -0.680721 -0.680721 0.404093 0.404094 -0.517704 -0.517704 -0.399655 -0.399655 0.292215 0.292216 0.166468 0.166468 -0.382890 -0.382889 0.257304 0.257303 0.230694 0.230694 0.221254 0.221252 0.327849 0.308118 0.308118 0.327849 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 N N C C C C C C C C C C C C -0.227025 -0.227025 -0.044754 -0.044754 0.404093 0.404094 -0.260400 -0.260401 -0.168961 -0.168961 0.292215 0.292216 0.166468 0.166468 -0.161636 -0.161637 0.00000 4.14112262e-06 -1.31153769e+00 1.18142319e-05 2.91087662e+02 2.73395551e-06 1.37573019e+02 -6.09759340e+00 -5.35967890e-06 6.45115192e+01 -6.5341 -1.9342 -0.0008 -0.0003 0.0005 3.8052 44.0400 56.8258 84.5557 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 44.0378 56.8188 84.5557 146.2815 185.6404 234.5857 244.7703 270.8001 276.1312 284.0561 315.5365 343.3697 352.1002 378.6023 428.3803 430.4741 434.4794 445.9602 446.4231 476.4482 537.6107 545.1410 565.7897 584.5817 628.5190 668.6984 710.9420 714.8539 756.0697 781.9444 803.0253 810.4662 845.7837 860.0186 872.4951 911.0152 928.7677 933.5935 1013.6183 1020.2758 1035.2282 1110.2736 1134.0059 1167.4767 1168.7186 1257.9382 1261.8027 1296.0662 1327.9085 1348.8665 1358.6007 1381.7464 1441.6857 1448.2117 1513.0647 1543.7377 1565.4061 1575.9046 1621.9768 1622.8679 1652.0038 1656.4285 3125.2330 3126.9978 3150.4109 3154.2900 3161.1552 3164.6389 3571.1422 3572.0441 3714.9773 3714.9893 6.2204 5.1712 6.0178 5.2332 5.8422 5.6565 6.5049 6.5975 3.9754 4.8910 3.6196 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