Gaussian 09 GINC-KIMIK2035 CBGUSER 000223301 EM64L-G09RevD.01 3-Dec-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 242.1341063999999 0 1 AuxInfo=1/0/N:11,12,15,16,9,10,6,7,13,14,17,18,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26FFO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s1s9;s2s10;s11;s12;s4s13s15;s5s14s16;s9;s10;s11;s12;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26443.inp" -scrdir="/scratch/" chk=000223301.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 000223301 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 16 13 14 8 17 25 18 26 8 9 11 8 10 12 13 19 14 20 15 21 16 22 17 18 17 23 18 24 1.3305 1.3356 1.2133 1.3638 0.994 1.3632 0.9928 1.4948 1.4092 1.3994 1.4949 1.4021 1.4068 1.3874 1.0952 1.3922 1.0933 1.3987 1.093 1.3923 1.0955 1.4163 1.4119 1.4001 1.0865 1.4057 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 8 8 9 8 8 10 3 3 6 6 6 13 7 7 14 6 6 15 7 7 16 1 1 9 2 2 10 11 11 17 12 12 18 4 4 13 5 5 14 4 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 17 17 17 18 18 18 25 26 9 11 11 10 12 12 6 7 7 13 19 19 14 20 20 15 21 21 16 22 22 9 17 17 10 18 18 17 23 23 18 24 24 13 15 15 14 16 16 111.9414 113.1535 117.98 121.4594 120.5169 121.283 118.2988 120.3752 121.2992 121.0899 117.6107 118.6244 119.9711 121.4026 118.5567 120.83 120.6104 120.8386 119.9957 119.1638 120.9301 119.1045 119.9643 120.6496 118.264 121.0856 119.3968 119.1236 121.4794 118.9515 120.2823 120.7659 119.133 121.6401 119.2244 115.8106 124.2209 119.9684 124.7507 115.7371 119.5122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 19 19 7 7 20 20 6 6 21 21 7 7 22 22 1 1 9 9 2 2 10 10 11 11 23 23 12 12 24 24 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 18 18 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 13 15 14 16 3 7 3 7 13 19 13 19 15 21 15 21 3 6 3 6 14 20 14 20 16 22 16 22 1 17 1 17 2 18 2 18 17 23 17 23 18 24 18 24 4 15 4 15 5 16 5 16 4 13 4 13 5 14 5 14 179.3367 -0.6229 -1.3415 178.7347 -35.4776 144.6542 142.1305 -37.7376 179.0843 -0.4173 1.4526 -178.049 -178.4606 1.036 -0.9125 178.5841 145.2734 -34.8582 -32.3485 147.5199 -178.5797 0.7981 -1.0067 178.371 179.0987 -0.5228 1.4544 -178.1671 179.2908 -1.0318 -1.215 178.4623 179.9742 0.1295 0.5951 -179.2497 -0.0768 179.7266 -179.5775 0.2259 -0.979 179.5946 178.6393 -0.7871 -0.213 179.7485 -179.8978 0.0637 0.5602 -179.5186 -179.5946 0.3266 -179.5424 0.4995 0.6552 -179.3029 -179.9744 0.0975 -0.534 179.5379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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= 7750 NPrTT= 40872 LenC2= 6716 LenP2D= 22602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.74D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00768 0.01653 0.01678 0.01825 0.01978 0.01985 0.02019 0.02024 0.02055 0.02060 0.02076 0.02081 0.02089 0.02102 0.02109 0.02115 0.02128 0.02141 0.02161 0.02172 0.02203 0.02958 0.04483 0.14712 0.15864 0.15990 0.15997 0.16003 0.16025 0.16040 0.16798 0.18657 0.22238 0.22691 0.23488 0.24020 0.24574 0.24700 0.24899 0.24983 0.24995 0.25041 0.25079 0.25400 0.28896 0.32924 0.34083 0.34188 0.34243 0.34468 0.34770 0.35181 0.37383 0.39719 0.40857 0.41534 0.41974 0.43474 0.43824 0.44429 0.44831 0.45478 0.45703 0.47069 0.47837 0.48623 0.48845 0.49578 0.51941 0.53385 0.58583 0.93367 RFO step: Lambda=-1.77760897D-07. 1 2 3 0.00101979 0.00000118 0.00000000 0.00000164 0.00000161 0.00000161 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 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 2.64630 2.68579 2.40589 2.63119 1.87063 2.62863 1.87530 2.83540 2.68834 2.68382 2.83505 2.68879 2.69076 2.63380 2.06754 2.63507 2.06604 2.66405 2.06686 2.65556 2.06751 2.68456 2.67405 2.67533 2.07338 2.67236 2.06617 1.93942 1.92921 2.05339 2.15337 2.07381 2.14183 2.06290 2.07615 2.08997 2.08830 2.10492 2.09209 2.08887 2.10217 2.06791 2.12671 2.08759 2.10701 2.09583 2.07948 2.12005 2.05907 2.10403 2.08793 2.06736 2.12789 2.10253 2.02916 2.15144 2.10286 2.09370 2.08660 2.08968 2.12479 2.06870 2.05103 2.16979 2.06235 2.13418 2.08808 2.06090 3.13223 -0.00268 -0.01167 3.12311 -0.43201 2.70925 2.63083 -0.51110 3.09429 -0.03571 0.02775 -3.10225 -3.07383 0.02267 -0.01186 3.08464 2.63212 -0.50914 -0.43571 2.70621 -3.07926 0.01483 -0.01196 3.08213 3.09451 -0.03758 0.02384 -3.10825 3.12518 -0.02139 -0.02810 3.10852 3.12533 -0.00529 0.03015 -3.10048 -0.01099 3.12282 -3.10790 0.02590 -0.01814 3.12920 3.11371 -0.02214 -0.00014 3.13520 -3.13681 -0.00148 0.01488 -3.12000 -3.13726 0.01105 -3.13067 0.01764 0.01868 -3.11619 -3.13429 0.00078 0.00174 3.13681 -0.00004 0.00014 -0.00010 -0.00009 -0.00002 -0.00008 -0.00001 -0.00002 -0.00001 0.00003 0.00005 0.00006 -0.00007 -0.00005 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00007 0.00007 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 0.00017 0.00006 -0.00008 -0.00001 -0.00010 -0.00001 -0.00004 0.00003 0.00005 -0.00004 0.00005 0.00000 -0.00004 0.00000 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00013 0.00006 -0.00002 -0.00004 -0.00009 0.00009 -0.00002 0.00005 -0.00005 0.00003 -0.00001 -0.00004 0.00006 -0.00009 0.00000 0.00009 0.00004 -0.00004 0.00000 0.00006 -0.00004 -0.00001 -0.00003 -0.00004 0.00006 -0.00002 -0.00011 0.00013 -0.00001 0.00002 0.00000 -0.00003 -0.00003 0.00006 0.00003 0.00001 -0.00004 -0.00001 0.00007 -0.00006 0.00019 0.00010 0.00011 0.00013 0.00045 0.00054 0.00035 0.00045 -0.00007 -0.00011 0.00002 -0.00002 0.00005 0.00002 -0.00005 -0.00007 -0.00066 -0.00076 -0.00032 -0.00042 0.00023 0.00013 -0.00011 -0.00021 -0.00020 -0.00020 0.00013 0.00013 0.00005 0.00002 0.00009 0.00006 0.00013 0.00004 0.00022 0.00014 0.00004 0.00009 0.00006 0.00011 -0.00007 -0.00005 -0.00007 -0.00006 -0.00015 -0.00007 -0.00012 -0.00004 -0.00004 -0.00007 0.00004 0.00002 0.00009 0.00000 0.00004 -0.00005 -0.00003 -0.00001 -0.00004 -0.00002 -0.00011 0.00018 -0.00015 -0.00017 -0.00002 -0.00014 0.00000 -0.00009 -0.00003 0.00004 0.00018 0.00013 -0.00019 -0.00009 0.00004 -0.00006 -0.00002 -0.00005 -0.00002 0.00005 0.00003 0.00010 0.00005 0.00002 0.00000 0.00001 -0.00001 0.00030 0.00040 0.00000 -0.00002 0.00003 -0.00023 0.00020 0.00003 0.00006 -0.00003 -0.00003 0.00003 -0.00009 0.00006 -0.00006 -0.00007 0.00015 -0.00005 -0.00004 0.00010 -0.00001 0.00016 -0.00016 0.00012 -0.00007 -0.00005 0.00006 -0.00016 0.00009 0.00002 0.00001 -0.00003 0.00007 -0.00011 0.00004 -0.00007 0.00006 0.00001 -0.00005 0.00017 -0.00012 0.00008 0.00072 0.00037 0.00023 0.00106 0.00103 0.00123 0.00120 0.00009 0.00001 -0.00008 -0.00015 -0.00017 0.00013 0.00001 0.00030 -0.00101 -0.00098 -0.00114 -0.00111 0.00034 0.00068 0.00047 0.00082 -0.00023 -0.00009 -0.00034 -0.00020 -0.00002 0.00020 0.00005 0.00027 -0.00053 -0.00030 -0.00086 -0.00063 -0.00005 -0.00010 -0.00034 -0.00039 0.00002 0.00012 -0.00013 -0.00003 0.00058 -0.00002 0.00036 -0.00024 0.00006 0.00019 -0.00016 -0.00003 -0.00048 0.00016 -0.00043 0.00022 0.00030 0.00017 0.00021 0.00007 -0.00005 0.00034 -0.00009 -0.00024 -0.00004 -0.00024 -0.00001 -0.00013 0.00000 0.00009 0.00014 0.00018 -0.00018 -0.00013 0.00004 -0.00012 -0.00003 -0.00007 -0.00003 0.00005 0.00003 0.00010 0.00005 0.00004 0.00001 -0.00001 0.00000 0.00027 0.00027 0.00006 -0.00004 -0.00001 -0.00032 0.00029 0.00001 0.00010 -0.00009 -0.00001 0.00002 -0.00013 0.00011 -0.00015 -0.00007 0.00023 0.00000 -0.00009 0.00010 0.00005 0.00012 -0.00017 0.00010 -0.00011 0.00002 0.00004 -0.00027 0.00023 0.00001 0.00003 -0.00004 0.00004 -0.00014 0.00010 -0.00005 0.00007 -0.00003 -0.00005 0.00023 -0.00018 0.00028 0.00083 0.00048 0.00036 0.00150 0.00157 0.00158 0.00165 0.00001 -0.00010 -0.00006 -0.00017 -0.00012 0.00015 -0.00004 0.00023 -0.00168 -0.00175 -0.00146 -0.00153 0.00057 0.00082 0.00036 0.00061 -0.00044 -0.00030 -0.00021 -0.00007 0.00003 0.00022 0.00014 0.00033 -0.00040 -0.00025 -0.00064 -0.00049 -0.00001 -0.00001 -0.00028 -0.00028 -0.00005 0.00006 -0.00019 -0.00008 0.00043 -0.00009 0.00024 -0.00028 0.00001 0.00013 -0.00013 -0.00001 -0.00039 0.00017 -0.00038 0.00017 0.00028 0.00016 0.00017 0.00005 2.64625 2.68613 2.40580 2.63095 1.87059 2.62839 1.87529 2.83526 2.68834 2.68391 2.83519 2.68897 2.69058 2.63367 2.06758 2.63495 2.06601 2.66398 2.06683 2.65561 2.06754 2.68466 2.67409 2.67537 2.07339 2.67236 2.06617 1.93968 1.92948 2.05345 2.15333 2.07380 2.14151 2.06319 2.07616 2.09007 2.08820 2.10491 2.09211 2.08874 2.10228 2.06776 2.12664 2.08782 2.10700 2.09575 2.07958 2.12010 2.05919 2.10386 2.08803 2.06725 2.12790 2.10258 2.02889 2.15167 2.10286 2.09373 2.08657 2.08972 2.12465 2.06880 2.05098 2.16986 2.06232 2.13413 2.08831 2.06072 3.13251 -0.00186 -0.01119 3.12347 -0.43051 2.71082 2.63241 -0.50945 3.09430 -0.03581 0.02769 -3.10242 -3.07395 0.02282 -0.01190 3.08487 2.63044 -0.51089 -0.43717 2.70468 -3.07870 0.01565 -0.01160 3.08274 3.09407 -0.03788 0.02362 -3.10833 3.12522 -0.02116 -0.02795 3.10885 3.12493 -0.00555 0.02951 -3.10097 -0.01100 3.12280 -3.10818 0.02562 -0.01819 3.12926 3.11352 -0.02222 0.00029 3.13511 -3.13657 -0.00175 0.01489 -3.11987 -3.13738 0.01104 -3.13106 0.01781 0.01830 -3.11602 -3.13401 0.00094 0.00191 3.13686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000027 0.005305 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.444414e-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 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 16 13 14 8 17 25 18 26 8 9 11 8 10 12 13 19 14 20 15 21 16 22 17 18 17 23 18 24 1.4004 1.4213 1.2731 1.3924 0.9899 1.391 0.9924 1.5004 1.4226 1.4202 1.5002 1.4228 1.4239 1.3937 1.0941 1.3944 1.0933 1.4098 1.0937 1.4053 1.0941 1.4206 1.415 1.4157 1.0972 1.4142 1.0934 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 18 8 8 9 8 8 10 3 3 6 6 6 13 7 7 14 6 6 15 7 7 16 1 1 9 2 2 10 11 11 17 12 12 18 4 4 13 5 5 14 4 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 17 17 17 18 18 18 25 26 9 11 11 10 12 12 6 7 7 13 19 19 14 20 20 15 21 21 16 22 22 9 17 17 10 18 18 17 23 23 18 24 24 13 15 15 14 16 16 111.1203 110.5356 117.6506 123.3791 118.8203 122.718 118.1956 118.9544 119.7466 119.6505 120.6028 119.8677 119.6833 120.4456 118.4828 121.8516 119.6101 120.7226 120.0825 119.1453 121.4697 117.9762 120.5518 119.6297 118.4509 121.9188 120.4662 116.2624 123.2686 120.4848 119.9603 119.5535 119.7299 121.7416 118.5277 117.5153 124.3197 118.164 122.2797 119.6382 118.081 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 25 25 26 26 9 9 11 11 8 8 11 11 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 6 6 19 19 7 7 20 20 6 6 21 21 7 7 22 22 1 1 9 9 2 2 10 10 11 11 23 23 12 12 24 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 15 15 15 15 16 16 16 17 17 18 18 8 8 8 8 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 13 15 14 16 3 7 3 7 13 19 13 19 15 21 15 21 3 6 3 6 14 20 14 20 16 22 16 22 1 17 1 17 2 18 2 18 17 23 17 23 18 24 18 24 4 15 4 15 5 16 5 16 4 13 4 13 5 14 5 179.4636 -0.1538 -0.6685 178.9411 -24.7524 155.2285 150.7355 -29.2836 177.2896 -2.046 1.5898 -177.7459 -176.1173 1.2987 -0.6793 176.7367 150.8093 -29.1716 -24.9646 155.0545 -176.4287 0.8497 -0.6854 176.5929 177.3025 -2.1531 1.3658 -178.0899 179.0598 -1.2254 -1.6097 178.1051 179.0685 -0.3032 1.7275 -177.6442 -0.6294 178.9242 -178.0694 1.4842 -1.0393 179.29 178.4025 -1.2683 -0.008 179.6335 -179.7261 -0.0846 0.8524 -178.763 -179.7515 0.6331 -179.3741 1.0108 1.0704 -178.5446 -179.5815 0.0444 0.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1341063999999 AuxInfo=1/0/N:11,12,15,16,9,10,6,7,13,14,17,18,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26FFO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s1s9;s2s10;s11;s12;s4s13s15;s5s14s16;s9;s10;s11;s12;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.080136 0.000000 5.121453 5.876565 0.000000 2.640688 7.857164 6.329195 0.000000 9.943673 2.839389 6.323676 9.897322 0.000000 3.630949 5.212302 2.364523 4.154524 6.534039 0.000000 6.067985 3.622735 2.362235 6.519222 4.161021 2.557454 0.000000 4.850951 4.880149 1.213307 5.647896 5.653759 1.494804 1.494926 0.000000 2.361628 6.263682 2.878463 3.642786 7.774164 1.409204 3.756126 2.489351 0.000000 6.237351 2.355271 3.561131 6.403357 3.718438 3.014509 1.402101 2.525369 4.147058 0.000000 4.114757 4.994114 3.550685 3.690433 6.454023 1.399413 3.032057 2.525122 2.438648 3.143657 0.000000 7.311569 4.114529 2.866051 7.779664 3.623819 3.769028 1.406760 2.491529 4.957907 2.437131 4.181976 0.000000 1.330507 6.961297 4.234362 2.355340 8.746420 2.405013 4.903041 3.760621 1.387420 5.070561 2.784678 6.159102 0.000000 7.588442 1.335568 4.715541 7.579452 2.458897 4.377697 2.402145 3.786645 5.537438 1.392193 4.325629 2.779047 6.418462 0.000000 3.636768 5.871043 4.737950 2.442934 7.619044 2.433439 4.399786 3.810489 2.832112 4.318136 1.398733 5.576047 2.438682 5.434075 0.000000 8.500865 3.646719 4.234819 8.777647 2.344890 4.940876 2.435358 3.783879 6.179249 2.831589 5.140266 1.392312 7.317112 2.434081 6.485543 0.000000 2.358106 6.798156 5.009907 1.363782 8.689474 2.793955 5.174946 4.288333 2.441274 5.152346 2.410968 6.429410 1.416264 6.385140 1.400116 7.460233 0.000000 8.626678 2.369134 5.003255 8.692639 1.363230 5.190717 2.799864 4.293849 6.426343 2.446348 5.202339 2.412473 7.432617 1.411919 6.427365 1.405663 7.444631 0.000000 2.644782 6.739920 2.645366 4.524346 8.098064 2.174254 4.037670 2.683467 1.095214 4.574698 3.428174 5.120777 2.169773 5.948971 3.927045 6.390713 3.441534 6.746560 0.000000 5.508933 2.613974 3.865813 5.610094 4.617420 2.737949 2.175379 2.759573 3.661916 1.093263 2.802847 3.432331 4.393236 2.164128 3.739817 3.924775 4.435807 3.437516 4.186608 0.000000 5.207686 4.474209 3.834743 4.588055 5.678476 2.163865 2.755642 2.745757 3.427916 2.816366 1.092986 3.697503 3.877613 3.763125 2.154311 4.472131 3.399692 4.501077 4.327999 2.764329 0.000000 7.469100 5.209732 2.607516 8.111584 4.502306 4.046351 2.162957 2.672577 5.121304 3.421863 4.603040 1.095525 6.377768 3.874274 5.989332 2.159253 6.756279 3.409218 5.158296 4.327877 4.209482 0.000000 4.521568 6.077872 5.665200 2.729820 7.834474 3.416991 5.060319 4.684233 3.918600 4.844353 2.160965 6.148070 3.429479 5.776149 1.086546 6.911061 2.167321 6.749768 5.013429 4.300487 2.479311 6.614885 0.000000 9.463351 4.524096 4.935563 9.764558 2.545056 5.890420 3.432205 4.663474 7.118514 3.921811 6.096054 2.172591 8.287155 3.418930 7.447230 1.090354 8.442212 2.159018 7.275290 5.014954 5.385015 2.511583 7.841563 0.000000 3.631786 7.930919 6.925700 0.993991 9.981292 4.664695 6.869705 6.146975 4.397873 6.664355 3.916911 8.092906 3.218327 7.735580 2.533616 8.999009 1.964936 8.842585 5.358294 5.891078 4.644353 8.475337 2.397137 9.973644 0.000000 10.153649 2.444361 6.933952 9.986027 0.992839 6.893216 4.678415 6.163107 8.095396 3.952000 6.723596 4.382421 8.973898 2.570443 7.781226 3.215026 8.845028 1.976988 8.469330 4.683062 5.969423 5.339849 7.931052 3.529249 10.025891 0.000000 0.9317521 0.1959962 0.1743072 -10.00523 -9.99965 -9.99439 -9.99392 -9.98922 -9.93148 -9.93050 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.86135 1.02562 0.90640 1.22070 1.37033 1.35452 0.36537 0.45024 0.46386 1.13091 0.86138 1.02247 0.90893 1.41034 1.31163 1.22762 0.48419 0.43610 0.38208 1.13244 0.85922 0.97177 0.85481 1.34674 1.07098 0.98653 0.42706 0.21648 0.31206 1.13226 0.85946 0.94852 0.88982 1.14764 1.03715 1.28634 0.37057 0.22761 0.49458 1.13226 0.85947 0.94786 0.89033 1.08363 1.21960 1.16967 0.31880 0.41975 0.36436 1.17429 0.81388 0.75099 0.42934 0.89668 0.91846 0.81877 -0.06860 -0.26327 0.17033 1.17430 0.81388 0.75142 0.43082 0.91008 0.84215 0.88071 -0.07562 0.07731 -0.17440 1.17449 0.81370 0.78825 0.34957 0.94109 0.85088 0.73239 0.07739 0.09478 0.18650 1.17431 0.81402 0.74868 0.57107 0.88792 0.96000 0.79457 0.13730 0.22468 0.22145 1.17431 0.81397 0.74792 0.56871 0.91726 0.82287 0.90642 0.14751 0.20705 0.19131 1.17435 0.81397 0.75171 0.54897 0.91922 0.92062 0.78806 0.14940 0.05427 0.22864 1.17436 0.81400 0.75238 0.55674 0.90786 0.81767 0.89693 0.06418 0.19698 0.20216 1.17434 0.81394 0.77642 0.26230 0.79660 0.90422 0.85230 0.04681 -0.03847 0.16787 1.17431 0.81398 0.77152 0.25858 0.96258 0.83321 0.76655 -0.00471 0.15482 0.06658 1.17428 0.81412 0.74464 0.51886 0.89560 0.93460 0.82593 0.04851 0.17422 0.23139 1.17432 0.81406 0.75018 0.53875 0.94126 0.82379 0.87600 0.10328 0.16838 0.12250 1.17437 0.81399 0.77522 0.30231 0.82540 0.90702 0.83482 0.04248 0.03552 0.17545 1.17437 0.81400 0.77428 0.30971 0.78264 0.85768 0.92710 0.03116 0.14210 0.09367 0.50535 0.20031 0.50862 0.20204 0.51497 0.22056 0.51106 0.21660 0.51627 0.24636 0.51099 0.22303 0.47861 0.15309 0.47537 0.14796 1.7427 -5.2255 0.5091 5.5319 -104.0388 -94.9609 -103.1286 9.5091 4.5061 1.6319 -3.3294 5.7485 -2.4192 9.5091 4.5061 1.6319 90.4817 -41.2273 6.5991 -39.1813 -58.7901 3.9565 19.3327 8.7132 17.7580 -10.7508 -5914.2630 -816.9025 -551.4539 21.2644 479.8006 74.0561 176.6911 167.7124 151.7351 -845.9699 -1024.2692 -257.8099 -36.2656 45.1743 3.0197 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 0 242.1341063999999 AuxInfo=1/0/N:11,12,15,16,9,10,6,7,13,14,17,18,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26FFO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s1s9;s2s10;s11;s12;s4s13s15;s5s14s16;s9;s10;s11;s12;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.630209 0.000000 5.090908 6.049417 0.000000 2.731002 8.285118 6.404481 0.000000 10.290751 2.788601 6.411679 10.279048 0.000000 3.716977 5.401252 2.401619 4.243798 6.685825 0.000000 6.233816 3.732634 2.400297 6.698879 4.241005 2.606513 0.000000 4.915416 5.008160 1.273141 5.740184 5.738307 1.500427 1.500243 0.000000 2.415243 6.616230 2.841993 3.700047 7.984089 1.422606 3.842172 2.501251 0.000000 6.580043 2.444191 3.657159 6.656094 3.745339 3.098551 1.422846 2.565688 4.360586 0.000000 4.202088 5.088355 3.661142 3.754323 6.650372 1.420217 3.110924 2.571590 2.447195 3.146031 0.000000 7.423065 4.197529 2.852617 8.000479 3.706135 3.847951 1.423891 2.509345 5.007886 2.452256 4.375245 0.000000 1.400363 7.372433 4.214919 2.405083 9.020852 2.437447 5.017031 3.788047 1.393745 5.312077 2.801760 6.255817 0.000000 7.962255 1.421260 4.779999 7.903171 2.457570 4.477845 2.421001 3.819163 5.754269 1.394417 4.393373 2.777273 6.689653 0.000000 3.707072 6.073609 4.818764 2.483086 7.894513 2.459705 4.508309 3.855535 2.826470 4.403581 1.409753 5.784797 2.433297 5.595223 0.000000 8.685552 3.701737 4.237720 9.068723 2.424930 5.046693 2.468075 3.816649 6.278844 2.846850 5.355089 1.405261 7.474619 2.426126 6.742614 0.000000 2.423763 7.163930 5.063169 1.392365 9.013716 2.853556 5.320691 4.351572 2.460555 5.362113 2.452889 6.616169 1.420607 6.653545 1.415722 7.707780 0.000000 8.939750 2.408760 5.055996 9.039696 1.391010 5.319030 2.850015 4.347735 6.610677 2.472158 5.377098 2.438360 7.678030 1.415044 6.675003 1.414154 7.738735 0.000000 2.654824 7.138544 2.546075 4.569071 8.292026 2.182290 4.117228 2.687816 1.094093 4.824940 3.439892 5.113619 2.164474 6.185435 3.920226 6.437468 3.450078 6.913246 0.000000 5.970466 2.669582 4.016773 5.874175 4.612235 2.840541 2.204913 2.830460 3.971343 1.093300 2.699689 3.457762 4.718237 2.155508 3.748730 3.939022 4.656441 3.449538 4.568720 0.000000 5.295172 4.397418 3.998061 4.641813 5.850938 2.184143 2.826382 2.810818 3.442318 2.679225 1.093734 3.959237 3.894908 3.721229 2.164612 4.737879 3.436493 4.652515 4.349737 2.428675 0.000000 7.461076 5.291162 2.532800 8.279437 4.596868 4.098564 2.164733 2.670147 5.087170 3.432752 4.815585 1.094080 6.391285 3.870895 6.195469 2.175963 6.896024 3.434943 5.030235 4.353206 4.536371 0.000000 4.595953 6.217448 5.776480 2.748954 8.133402 3.451762 5.177011 4.743565 3.923472 4.889446 2.176262 6.403703 3.431135 5.915636 1.097184 7.219168 2.177241 7.017675 5.017034 4.216638 2.490490 6.891147 0.000000 9.608299 4.567937 4.918239 10.063774 2.635945 5.999561 3.466550 4.696548 7.193166 3.940048 6.347026 2.187890 8.424919 3.413596 7.738363 1.093371 8.696996 2.161520 7.274923 5.031943 5.715901 2.536725 8.205451 0.000000 3.716238 8.279840 7.001938 0.989894 10.346299 4.729483 7.023576 6.219695 4.432523 6.852690 3.956723 8.320180 3.248459 8.009012 2.559088 9.296839 1.977839 9.170896 5.384228 6.049591 4.673205 8.671828 2.403382 10.297124 0.000000 10.470307 2.294019 6.966782 10.292623 0.992366 6.959688 4.685899 6.172465 8.251754 3.899948 6.796194 4.409299 9.193864 2.509111 7.944772 3.256457 9.088738 1.971839 8.632763 4.586576 5.981610 5.382826 8.099801 3.605155 10.301473 0.000000 0.9580972 0.1843089 0.1619987 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= 190 190 190 190 190 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= 7750 NPrTT= 40872 LenC2= 6674 LenP2D= 22320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.00D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -924.146904850268 -924.107686361152 0.039218489116 -924.341539232056 -0.233852870904 -924.365693271307 -0.024154039251 -924.422048537255 -0.056355265948 -924.425479613750 -0.003431076495 -924.425990467701 -0.000510853951 -924.426115889620 -0.000125421919 -924.426134670093 -0.000018780473 -924.426143277449 -0.000008607356 -924.426143222407 0.000000055042 -924.426143461736 -0.000000239329 -924.426143514651 -0.000000052915 -924.426143533657 -0.000000019006 -924.426143533929 -0.000000000272 -924.426143533977 -0.000000000049 -924.426143534017 -0.000000000039 -924.426143534 17 9.212264664772e+02 -4.604622911941e+03 1.540878494428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.85621310e-01 -2.05587643e+00 2.00286896e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 9 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.044113616 0.024739680 0.020861143 0.018328426 -0.035683641 0.048164630 -0.010193036 0.074006843 -0.033591890 -0.020830720 -0.018193509 0.006418145 0.024250326 -0.013624387 0.010477858 0.005854491 0.008510667 0.001103043 -0.008618581 0.003300884 -0.004589429 0.009021370 -0.063861386 0.028784155 -0.000605927 0.004224148 -0.001160356 -0.001555057 -0.003416992 0.002351820 0.008520045 -0.010356429 -0.002158604 0.000995882 0.008044061 -0.010023205 0.035928346 -0.018239519 -0.017192975 -0.013444690 0.029865411 -0.039488731 0.001809023 0.001350455 -0.001641859 -0.001608195 0.002454940 -0.001848402 0.005598144 0.005521877 -0.001536868 -0.008465657 0.005838008 -0.005599011 -0.001096094 -0.000848223 0.000198510 0.001166523 -0.001484041 0.001067957 0.001123511 0.000236610 -0.000155197 -0.001299828 -0.000357489 0.001014896 -0.001164010 -0.006810796 -0.000681862 0.002288806 -0.000894787 -0.000229402 -0.000766245 0.004554058 0.000879944 -0.001123236 0.001123557 -0.001424309 0.074006843 0.018179156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -924.443384708928 -924.444560627492 -0.001175918564 -924.444514332776 0.000046294716 -924.444573938604 -0.000059605828 -924.444574284028 -0.000000345424 -924.444638486188 -0.000064202160 -924.444638347920 0.000000138268 -924.444638659864 -0.000000311944 -924.444638715529 -0.000000055665 -924.444638742923 -0.000000027394 -924.444638744337 -0.000000001414 -924.444638744473 -0.000000000136 -924.444638744462 0.000000000011 -924.444638744483 -0.000000000021 -924.444638744 14 9.202066089001e+02 -4.560196324569e+03 1.519238574970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.304336 -24.283063 -18.824328 -18.823137 -18.758677 -10.011077 -10.005799 -10.004586 -10.003724 -9.998923 -9.943758 -9.940794 -9.939855 -9.938853 -9.938427 -9.933411 -9.933087 -9.931439 -1.129709 -1.113794 -1.004657 -1.003318 -0.953262 -0.812956 -0.808578 -0.726966 -0.710381 -0.707720 -0.702812 -0.626039 -0.596447 -0.591496 -0.581395 -0.534426 -0.532358 -0.525749 -0.489064 -0.470670 -0.464518 -0.457168 -0.441721 -0.423847 -0.420784 -0.417136 -0.414037 -0.409071 -0.381563 -0.378506 -0.368614 -0.364511 -0.360450 -0.358703 -0.353368 -0.343708 -0.331707 -0.326388 -0.323626 -0.318699 -0.301359 -0.252717 -0.248876 -0.227929 -0.223699 -0.210809 -0.110725 -0.067200 -0.060555 -0.054680 -0.009731 -0.001908 0.001657 0.037769 0.053946 0.073944 0.093303 0.097215 0.105956 0.126877 0.133113 0.134192 0.138695 0.143426 0.157493 0.171592 0.186981 0.195586 0.199357 0.210471 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121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 0.86130 1.02777 0.91712 1.19496 1.34043 1.37882 0.38394 0.45306 0.49198 1.13099 0.86133 1.02461 0.92135 1.39009 1.27913 1.24465 0.49152 0.44583 0.42753 1.13255 0.85914 0.97538 0.87699 1.34199 1.03788 0.97972 0.44928 0.23833 0.33454 1.13231 0.85941 0.95184 0.89714 1.12206 1.03840 1.29246 0.36726 0.22670 0.50469 1.13231 0.85943 0.95029 0.89829 1.07210 1.19923 1.18382 0.32943 0.40232 0.38122 1.17434 0.81390 0.75031 0.45508 0.89326 0.91020 0.80844 -0.09092 -0.26364 0.20937 1.17434 0.81390 0.75026 0.45944 0.90324 0.84509 0.86209 -0.08686 0.03626 -0.10167 1.17458 0.81371 0.78546 0.40123 0.92826 0.83465 0.71946 0.04577 0.08767 0.18932 1.17434 0.81401 0.75082 0.57669 0.88971 0.96872 0.77066 0.12207 0.21317 0.21382 1.17433 0.81397 0.74905 0.57462 0.91585 0.83293 0.88561 0.13480 0.20600 0.18949 1.17438 0.81398 0.75259 0.56338 0.92438 0.91822 0.76853 0.14958 0.05861 0.22741 1.17440 0.81402 0.75433 0.56506 0.90399 0.83167 0.86932 0.05862 0.19092 0.19893 1.17444 0.81393 0.77276 0.32997 0.77821 0.87308 0.85893 0.03000 -0.05218 0.18789 1.17443 0.81394 0.76916 0.33356 0.95112 0.79743 0.76510 -0.01941 0.14185 0.08437 1.17432 0.81414 0.74438 0.53321 0.89203 0.92968 0.81514 0.02722 0.16476 0.25488 1.17434 0.81409 0.74989 0.54671 0.93944 0.83014 0.86057 0.09353 0.15617 0.14534 1.17442 0.81400 0.77357 0.32780 0.81654 0.90749 0.81781 0.03188 0.01568 0.18999 1.17441 0.81401 0.77363 0.32783 0.77653 0.86592 0.90350 0.02673 0.12071 0.09346 0.50333 0.19513 0.50815 0.19778 0.51450 0.21610 0.50945 0.21115 0.51181 0.25628 0.50913 0.22674 0.48163 0.15110 0.47478 0.14507 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 O O O C C C C C C C C C C C C C H H H H H H H H -0.180375 -0.217029 -0.225793 -0.392276 -0.408442 0.339659 0.343903 0.019892 -0.494005 -0.476651 -0.351064 -0.361247 0.232982 0.188444 -0.349757 -0.310214 0.130828 0.123276 0.301538 0.294062 0.269397 0.279405 0.231912 0.264133 0.367277 0.380145 0.00000 6.70994383e-01 -2.08611442e+00 1.89519353e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7055 -5.3024 0.4817 5.5907 -108.5100 -95.2545 -103.6885 12.4801 1.8501 0.0940 -6.0257 7.2299 -1.2042 12.4801 1.8501 0.0940 91.9812 -37.5672 14.9952 -39.5882 -63.6373 5.8377 13.8379 10.3500 18.1442 -5.4312 -6573.8034 -865.9191 -477.5631 96.8108 425.1215 98.7835 184.2845 170.6346 169.9771 -914.9312 -1084.4015 -248.4804 -45.1169 26.0611 15.3806 0 -924.4446387 2.596E-9 5.849E-5 -4.4799642,5.3752231,-0.8952589,9.2786336,1.3754789,0.0698653 C01 [X(C13H8F2O3)] 0.6709944 -2.0861144 0.1895194 @ 0.000022052 -0.000030268 -0.000004142 0.000061002 -0.000077483 0.000098380 0.000030268 -0.000085621 0.000054958 0.000089613 0.000022769 -0.000054534 -0.000105423 0.000009886 0.000038449 0.000010744 0.000057919 -0.000019213 0.000122364 0.000077512 -0.000142538 -0.000111857 0.000083347 0.000003908 -0.000047366 -0.000061084 0.000007151 0.000028314 -0.000051258 0.000110259 -0.000009543 -0.000065500 -0.000005892 -0.000082099 -0.000051131 0.000044842 0.000011350 0.000109240 -0.000015445 -0.000127987 0.000125148 -0.000121022 0.000028126 0.000026524 -0.000017169 -0.000001968 -0.000016709 0.000018366 -0.000079113 -0.000081966 0.000069042 0.000150175 -0.000022430 -0.000034723 0.000013170 0.000015559 0.000002438 -0.000016459 -0.000016237 -0.000034045 0.000004955 0.000015027 0.000018882 0.000020099 0.000005194 -0.000014728 -0.000006044 -0.000003634 0.000001307 -0.000006835 0.000002853 -0.000008659 -0.000017515 0.000017383 0.000018423 0.000019974 -0.000005044 -0.000014297 242.1341063999999 AuxInfo=1/0/N:11,12,15,16,9,10,6,7,13,14,17,18,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26FFO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s1s9;s2s10;s11;s12;s4s13s15;s5s14s16;s9;s10;s11;s12;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000223301 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H8F2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1341063999999 0 1 AuxInfo=1/0/N:11,12,15,16,9,10,6,7,13,14,17,18,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26FFO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s1s9;s2s10;s11;s12;s4s13s15;s5s14s16;s9;s10;s11;s12;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23020.inp" -scrdir="/scratch/" chk=000223301-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 000223301 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000155 0.000061 0.011281 0.003657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.443647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.3065013329 196 464 196 64 64 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 0 242.1341063999999 AuxInfo=1/0/N:11,12,15,16,9,10,6,7,13,14,17,18,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26FFO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s1s9;s2s10;s11;s12;s4s13s15;s5s14s16;s9;s10;s11;s12;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.630209 0.000000 5.090909 6.049417 0.000000 2.731003 8.285118 6.404481 0.000000 10.290752 2.788601 6.411679 10.279049 0.000000 3.716977 5.401251 2.401619 4.243798 6.685825 0.000000 6.233817 3.732634 2.400297 6.698879 4.241005 2.606513 0.000000 4.915416 5.008160 1.273142 5.740184 5.738308 1.500427 1.500243 0.000000 2.415244 6.616229 2.841992 3.700047 7.984089 1.422606 3.842171 2.501250 0.000000 6.580043 2.444191 3.657158 6.656094 3.745339 3.098551 1.422846 2.565688 4.360585 0.000000 4.202088 5.088354 3.661141 3.754323 6.650372 1.420217 3.110923 2.571589 2.447195 3.146031 0.000000 7.423065 4.197529 2.852617 8.000480 3.706135 3.847951 1.423891 2.509345 5.007886 2.452256 4.375245 0.000000 1.400364 7.372432 4.214919 2.405083 9.020852 2.437447 5.017031 3.788046 1.393745 5.312076 2.801759 6.255817 0.000000 7.962255 1.421260 4.779999 7.903171 2.457571 4.477844 2.421001 3.819163 5.754269 1.394417 4.393373 2.777272 6.689653 0.000000 3.707071 6.073609 4.818764 2.483086 7.894513 2.459705 4.508309 3.855534 2.826470 4.403581 1.409753 5.784797 2.433297 5.595222 0.000000 8.685552 3.701738 4.237720 9.068723 2.424931 5.046693 2.468075 3.816649 6.278843 2.846850 5.355089 1.405261 7.474619 2.426126 6.742613 0.000000 2.423763 7.163930 5.063169 1.392366 9.013716 2.853556 5.320691 4.351571 2.460556 5.362113 2.452890 6.616169 1.420606 6.653545 1.415722 7.707780 0.000000 8.939751 2.408760 5.055996 9.039697 1.391009 5.319031 2.850016 4.347736 6.610678 2.472159 5.377098 2.438361 7.678030 1.415044 6.675003 1.414155 7.738736 0.000000 2.654824 7.138543 2.546075 4.569072 8.292026 2.182290 4.117228 2.687816 1.094093 4.824940 3.439892 5.113619 2.164475 6.185435 3.920226 6.437467 3.450078 6.913246 0.000000 5.970466 2.669582 4.016773 5.874175 4.612236 2.840540 2.204913 2.830459 3.971342 1.093300 2.699689 3.457762 4.718236 2.155509 3.748729 3.939022 4.656441 3.449539 4.568719 0.000000 5.295172 4.397418 3.998061 4.641813 5.850938 2.184143 2.826382 2.810817 3.442318 2.679226 1.093734 3.959237 3.894908 3.721229 2.164612 4.737879 3.436493 4.652515 4.349738 2.428675 0.000000 7.461075 5.291162 2.532800 8.279437 4.596869 4.098564 2.164733 2.670147 5.087169 3.432752 4.815585 1.094080 6.391284 3.870894 6.195468 2.175962 6.896023 3.434943 5.030235 4.353205 4.536370 0.000000 4.595953 6.217447 5.776479 2.748954 8.133402 3.451762 5.177011 4.743564 3.923472 4.889446 2.176263 6.403703 3.431135 5.915635 1.097185 7.219167 2.177241 7.017676 5.017034 4.216637 2.490490 6.891147 0.000000 9.608299 4.567938 4.918239 10.063774 2.635946 5.999561 3.466550 4.696549 7.193165 3.940048 6.347025 2.187889 8.424919 3.413596 7.738363 1.093372 8.696996 2.161521 7.274923 5.031944 5.715901 2.536726 8.205451 0.000000 3.716237 8.279839 7.001938 0.989894 10.346299 4.729483 7.023576 6.219695 4.432523 6.852689 3.956723 8.320180 3.248459 8.009012 2.559088 9.296838 1.977839 9.170896 5.384228 6.049590 4.673205 8.671827 2.403382 10.297124 0.000000 10.470307 2.294019 6.966782 10.292623 0.992366 6.959688 4.685899 6.172464 8.251753 3.899947 6.796193 4.409299 9.193864 2.509111 7.944772 3.256457 9.088737 1.971839 8.632762 4.586576 5.981610 5.382826 8.099801 3.605156 10.301472 0.000000 C13H8F2O3 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 0 242.1341063999999 AuxInfo=1/0/N:11,12,15,16,9,10,6,7,13,14,17,18,8,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26FFO1OOC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3s6s7;s6;s7;s6;s7;s1s9;s2s10;s11;s12;s4s13s15;s5s14s16;s9;s10;s11;s12;s15;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9580973 0.1843089 0.1619987 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= 7750 NPrTT= 40872 LenC2= 6674 LenP2D= 22320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.00D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -924.178301406162 -923.995548169000 0.182753237162 -924.297328596585 -0.301780427584 -924.356858933182 -0.059530336598 -924.434213046968 -0.077354113786 -924.443089644439 -0.008876597471 -924.444134356999 -0.001044712561 -924.444522094983 -0.000387737984 -924.444562221067 -0.000040126084 -924.444565049620 -0.000002828553 -924.444672117662 -0.000107068042 -924.444672209665 -0.000000092004 -924.444672294137 -0.000000084471 -924.444672362504 -0.000000068368 -924.444672380284 -0.000000017779 -924.444672381560 -0.000000001276 -924.444672381611 -0.000000000051 -924.444672381681 -0.000000000070 -924.444672381652 0.000000000029 -924.444672382 19 9.202063537214e+02 -4.560195841065e+03 1.519238313629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201005. 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= 19306 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= 1.04D-14 1.23D-09 XBig12= 6.95D+02 1.86D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.04D-14 1.23D-09 XBig12= 1.68D+02 2.55D+00. 78 vectors produced by pass 2 Test12= 1.04D-14 1.23D-09 XBig12= 7.84D-01 8.92D-02. 78 vectors produced by pass 3 Test12= 1.04D-14 1.23D-09 XBig12= 7.66D-04 3.19D-03. 70 vectors produced by pass 4 Test12= 1.04D-14 1.23D-09 XBig12= 1.73D-07 4.39D-05. 17 vectors produced by pass 5 Test12= 1.04D-14 1.23D-09 XBig12= 2.13D-11 4.68D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.23D-09 XBig12= 3.48D-15 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 402 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.704 8.418 155.343 -8.501 4.062 77.971 481.691 5.597 374.080 -29.998 12.123 135.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1444.800S Sun Dec 3 15:40:16 2017 -24.30434 -24.28306 -18.82433 -18.82314 -18.75868 -10.01108 -10.00580 -10.00458 -10.00373 -9.99892 -9.94377 -9.94080 -9.93986 -9.93886 -9.93844 -9.93342 -9.93309 -9.93145 -1.12971 -1.11379 -1.00466 -1.00332 -0.95326 -0.81296 -0.80858 -0.72697 -0.71038 -0.70772 -0.70281 -0.62604 -0.59645 -0.59150 -0.58140 -0.53443 -0.53236 -0.52575 -0.48907 -0.47067 -0.46452 -0.45717 -0.44172 -0.42385 -0.42078 -0.41713 -0.41404 -0.40907 -0.38156 -0.37851 -0.36862 -0.36451 -0.36045 -0.35871 -0.35337 -0.34371 -0.33171 -0.32639 -0.32363 -0.31870 -0.30137 -0.25272 -0.24887 -0.22793 -0.22370 -0.21081 -0.11072 -0.06720 -0.06056 -0.05468 -0.00974 -0.00191 0.00165 0.03776 0.05394 0.07394 0.09330 0.09721 0.10594 0.12688 0.13311 0.13419 0.13869 0.14343 0.15749 0.17156 0.18698 0.19558 0.19935 0.21049 0.22365 0.23865 0.24334 0.25161 0.25894 0.27281 0.27755 0.29237 0.29849 0.30736 0.31222 0.31970 0.32365 0.33278 0.33815 0.34411 0.34881 0.35095 0.35897 0.36987 0.37621 0.37748 0.38310 0.38985 0.39193 0.39801 0.40102 0.40656 0.42332 0.43661 0.45428 0.46150 0.46666 0.47491 0.48189 0.49062 0.51894 0.52350 0.53929 0.54802 0.56451 0.58156 0.59739 0.60111 0.61886 0.63974 0.64549 0.67040 0.67158 0.67911 0.70197 0.71223 0.76882 0.77935 0.78895 0.79955 0.82683 0.84694 0.87069 0.87788 0.89465 0.90026 0.91074 0.92237 0.93554 0.94305 0.96375 0.96989 0.97716 0.99808 1.01003 1.02278 1.03325 1.04842 1.07130 1.08285 1.11086 1.13599 1.14353 1.18568 1.18987 1.30779 1.31344 1.41605 1.41824 1.65322 1.70152 1.70466 1.90239 1.93263 22.20156 22.35494 22.47935 22.51632 22.53578 22.54538 22.57027 22.61000 22.65310 22.66882 22.67712 22.74891 22.75236 41.48821 41.49082 41.54101 52.95982 52.98476 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 O O O C C C C C C C C C C C C C H H H H H H H H -0.180365 -0.217028 -0.225815 -0.392285 -0.408424 0.339594 0.343754 0.019979 -0.494015 -0.476638 -0.351035 -0.361253 0.232983 0.188538 -0.349790 -0.310258 0.130926 0.123231 0.301527 0.294101 0.269404 0.279411 0.231899 0.264140 0.367269 0.380153 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F O O O C C C C C C C C C C C C C -0.180365 -0.217028 -0.225815 -0.025017 -0.028271 0.339594 0.343754 0.019979 -0.192488 -0.182537 -0.081631 -0.081842 0.232983 0.188538 -0.117891 -0.046118 0.130926 0.123231 0.00000 6.57675892e-01 -1.95112278e+00 -7.73754348e-01 2.57703817e+02 8.41763707e+00 1.55342710e+02 -8.50138925e+00 4.06219144e+00 7.79711509e+01 -0.0009 -0.0008 0.0002 2.1896 5.7948 9.5099 35.9930 46.2005 60.2754 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 35.9790 46.1946 60.2736 102.6283 137.5958 174.6839 202.9721 212.8375 236.0397 267.3255 280.9673 302.8607 328.2242 351.8970 373.6187 409.7485 435.5552 443.7783 446.9353 458.3739 519.7418 537.6819 543.7074 557.2409 604.5712 611.7748 659.0726 694.1594 717.1547 744.1359 754.7659 765.8399 805.7468 817.6299 842.9016 888.8526 896.5818 906.5117 949.6141 973.4014 985.7221 1071.2362 1076.4119 1115.4956 1155.3983 1161.6272 1166.5749 1202.4495 1237.8543 1266.4960 1277.4768 1297.4975 1315.9293 1389.5066 1392.9363 1429.3748 1432.1233 1498.8798 1503.8219 1532.5508 1584.8228 1591.9149 1619.2939 1624.4434 3125.0062 3162.0069 3165.6645 3172.5599 3174.1760 3181.9472 3546.9539 3577.5315 8.7199 7.1783 7.1478 9.0283 7.4149 8.2592 6.5902 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