Gaussian 09 GINC-KIMIK2035 CBGUSER 000198632 EM64L-G09RevD.01 3-Nov-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 253.15840959999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,12,9,11,8,7,6,10,14,1,2,3,5,4/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:28FFFNN2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s5s6;;s6s8;s4s5;s8;s7;s8s12;s1s2s3s10;s11;s11;s15;s16;s17s18;s9;s4;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3599.inp" -scrdir="/scratch/" chk=000198632.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 000198632 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 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 6 6 7 8 8 8 9 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 14 14 14 6 10 21 7 10 7 9 12 9 11 13 20 14 15 16 13 22 23 17 24 18 25 19 26 19 27 28 1.3346 1.3447 1.3448 1.3997 1.4204 1.0041 1.4018 1.3458 1.4415 1.4099 1.4149 1.3845 1.4832 1.4316 1.0862 1.4983 1.4025 1.4025 1.3774 1.0903 1.091 1.3975 1.089 1.3975 1.089 1.3987 1.0891 1.3988 1.0891 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 6 10 7 4 4 7 5 5 6 9 9 11 6 6 8 4 4 5 8 8 15 7 7 13 8 8 12 1 1 1 2 2 3 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 21 21 10 7 9 9 6 12 12 11 13 13 8 20 20 5 14 14 15 16 16 13 22 22 12 23 23 2 3 10 3 10 10 17 24 24 18 25 25 19 26 26 19 27 27 18 28 28 106.0329 126.9294 127.0376 105.682 106.0189 132.2127 121.7683 109.7218 130.4413 119.8368 119.8515 121.8612 118.2872 116.8395 121.2902 121.8703 112.5443 121.9512 125.5045 119.939 119.9388 120.122 117.9111 119.5285 122.5604 121.7829 117.9631 120.254 104.6369 104.6241 115.8441 103.7943 113.3598 113.371 119.7732 119.9828 120.2439 119.7732 119.9828 120.244 120.1713 119.8434 119.9852 120.1714 119.8435 119.9851 119.9889 120.0056 120.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 21 21 6 6 21 21 10 10 7 7 4 4 9 9 4 4 7 7 5 5 6 6 11 11 13 13 9 9 13 13 9 9 11 11 4 4 4 5 5 5 8 8 16 16 8 8 15 15 7 7 22 22 11 11 24 24 11 11 25 25 15 15 26 26 16 16 27 27 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 6 10 10 10 10 7 7 10 10 7 7 7 7 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 9 7 9 5 14 5 14 6 12 4 14 5 12 5 12 8 20 8 20 13 22 13 22 6 20 6 20 15 16 15 16 12 23 12 23 1 2 3 1 2 3 17 24 17 24 18 25 18 25 8 23 8 23 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 28 -0.0055 179.9958 -179.9951 0.0062 0.008 179.9696 179.9977 -0.0408 0.0032 -179.9979 -0.0069 -179.9668 0.0016 -179.9974 -179.9995 0.0014 179.9977 -0.0023 -0.0008 179.9992 -180.0 0.0012 -0.0011 -179.9999 179.9997 -0.0003 -0.0001 179.9999 90.0795 -90.0825 -89.9208 89.9172 0.0004 -179.9998 -179.9994 0.0004 179.4589 -59.5406 58.4666 -0.5848 120.4157 -121.5771 179.8984 -0.0302 0.0607 -179.8679 -179.8987 0.0298 -0.061 179.8675 0.0003 -179.9995 179.999 -0.0008 -0.0191 -179.9778 179.9094 -0.0493 0.0196 179.9784 -179.9087 0.0502 -0.0222 -179.9779 179.9364 -0.0192 0.022 179.9776 -179.9368 0.0188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 168 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 28 28 28 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= 8778 NPrTT= 46179 LenC2= 7395 LenP2D= 24625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.16D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00768 0.00988 0.01269 0.01551 0.01646 0.01675 0.01723 0.01725 0.01787 0.01904 0.01923 0.02021 0.02061 0.02085 0.02091 0.02104 0.02105 0.02110 0.02114 0.02115 0.02130 0.02148 0.02195 0.09691 0.10349 0.15375 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16016 0.21163 0.22000 0.22008 0.22438 0.23458 0.23513 0.24560 0.24751 0.24942 0.25000 0.25000 0.25014 0.26387 0.28454 0.33996 0.34679 0.34715 0.34817 0.34917 0.34921 0.34924 0.34957 0.35108 0.35203 0.35657 0.39338 0.39712 0.40866 0.41335 0.41658 0.41667 0.42876 0.44074 0.45362 0.45708 0.45874 0.46666 0.47088 0.47168 0.48988 0.50173 0.53900 0.56150 0.57877 RFO step: Lambda=-3.58696056D-06. 1 2 3 0.00156020 0.00000231 0.00000000 0.00000225 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.63090 2.70071 2.70104 2.64550 2.64632 1.92614 2.66801 2.53138 2.71807 2.66435 2.67241 2.67019 2.83989 2.71157 2.06819 2.81706 2.68199 2.68199 2.65710 2.06657 2.06901 2.67120 2.07111 2.67120 2.07111 2.67214 2.07071 2.67214 2.07071 2.07054 1.86342 2.21780 2.20197 1.82020 1.82981 2.31477 2.13860 1.92926 2.26243 2.09149 2.09545 2.10369 2.08404 2.04502 2.13803 2.10014 1.98208 2.10386 2.19724 2.10392 2.10393 2.07533 2.05629 2.10118 2.12572 2.13128 2.06307 2.08883 1.87785 1.87848 1.98266 1.82687 1.94545 1.94418 2.10389 2.08353 2.09576 2.10389 2.08353 2.09576 2.09776 2.08991 2.09552 2.09776 2.08991 2.09552 2.08775 2.09772 2.09772 -0.00015 3.14132 -3.14000 0.00146 0.00019 3.13974 3.14007 -0.00357 0.00005 -3.14149 -0.00015 -3.13957 0.00006 -3.14157 -3.14141 0.00013 3.14158 0.00008 -0.00016 3.14152 3.14152 -0.00010 -0.00001 3.14155 -3.14145 0.00005 0.00007 3.14158 1.57235 -1.57346 -1.56917 1.56820 0.00004 -3.14154 3.14156 -0.00002 3.12756 -1.03071 1.00277 -0.01635 2.10857 -2.14113 3.13823 -0.00177 0.00078 -3.13922 -3.13822 0.00177 -0.00078 3.13921 -0.00007 3.14151 3.14156 -0.00005 -0.00021 -3.14133 3.13977 -0.00134 0.00021 3.14132 -3.13977 0.00134 -0.00037 -3.14131 3.14075 -0.00020 0.00037 3.14131 -3.14074 0.00020 -0.00123 0.00026 0.00029 -0.00030 0.00006 0.00007 -0.00031 0.00003 0.00009 0.00009 0.00006 0.00001 0.00009 0.00009 0.00002 0.00029 0.00006 0.00006 0.00000 0.00003 0.00000 0.00009 0.00000 0.00009 0.00000 0.00006 0.00002 0.00006 0.00002 0.00001 -0.00012 0.00006 0.00006 -0.00009 0.00008 -0.00005 -0.00002 0.00004 -0.00003 -0.00001 -0.00006 0.00001 0.00006 0.00001 -0.00004 0.00003 0.00009 0.00005 -0.00014 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00009 0.00012 0.00004 0.00010 -0.00014 -0.00019 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00006 -0.00002 0.00002 -0.00006 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 0.00000 0.00000 0.00000 0.00000 -0.00079 0.00095 0.00097 0.00017 0.00002 -0.00015 0.00028 0.00029 0.00001 -0.00013 -0.00015 0.00014 -0.00015 -0.00035 -0.00011 -0.00093 -0.00007 -0.00007 0.00011 -0.00009 -0.00002 -0.00007 -0.00006 -0.00007 -0.00006 -0.00010 -0.00005 -0.00010 -0.00005 -0.00006 0.00034 -0.00002 -0.00032 0.00013 -0.00015 0.00017 -0.00002 0.00001 0.00003 -0.00003 -0.00028 -0.00004 0.00032 0.00004 0.00031 -0.00035 -0.00033 0.00020 0.00013 0.00001 0.00002 -0.00003 0.00003 0.00023 -0.00027 0.00002 0.00016 -0.00018 0.00008 0.00011 0.00075 -0.00032 -0.00031 -0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00011 0.00012 0.00001 -0.00008 -0.00011 -0.00020 0.00000 0.00000 -0.00001 0.00009 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00020 0.00006 -0.00020 0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00051 -0.00010 -0.00093 -0.00062 -0.00020 -0.00103 0.00029 0.00025 0.00003 -0.00002 -0.00029 -0.00025 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00244 0.00063 0.00070 -0.00075 0.00011 0.00017 -0.00079 0.00010 0.00030 0.00015 0.00010 0.00004 0.00022 0.00020 0.00006 0.00079 0.00011 0.00011 -0.00003 0.00010 0.00001 0.00015 0.00001 0.00015 0.00001 0.00013 0.00005 0.00013 0.00005 0.00003 -0.00068 0.00033 0.00035 -0.00052 0.00038 -0.00028 -0.00010 0.00015 -0.00016 0.00002 -0.00035 0.00006 0.00029 0.00002 -0.00019 0.00017 0.00068 0.00007 -0.00075 -0.00005 -0.00005 0.00009 0.00004 -0.00012 0.00008 -0.00004 0.00011 -0.00007 0.00042 0.00052 0.00052 -0.00008 -0.00058 -0.00079 -0.00005 0.00007 -0.00001 -0.00005 0.00007 -0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00040 0.00038 0.00003 -0.00036 -0.00035 -0.00074 0.00007 0.00003 -0.00006 0.00035 -0.00005 -0.00002 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00058 -0.00040 -0.00057 -0.00038 0.00000 0.00002 -0.00001 0.00001 -0.00238 -0.00189 -0.00286 -0.00281 -0.00232 -0.00329 0.00021 0.00033 0.00003 0.00015 -0.00021 -0.00032 -0.00003 -0.00014 -0.00001 -0.00003 0.00002 0.00001 0.00005 0.00001 -0.00007 -0.00010 -0.00004 0.00000 0.00007 0.00010 -0.00012 -0.00011 -0.00009 -0.00008 0.00012 0.00011 0.00008 0.00007 -0.00323 0.00159 0.00167 -0.00058 0.00013 0.00002 -0.00051 0.00040 0.00031 0.00002 -0.00005 0.00018 0.00007 -0.00015 -0.00005 -0.00014 0.00004 0.00004 0.00008 0.00001 -0.00001 0.00008 -0.00005 0.00008 -0.00005 0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00034 0.00031 0.00003 -0.00039 0.00023 -0.00011 -0.00012 0.00015 -0.00014 -0.00001 -0.00063 0.00002 0.00061 0.00005 0.00012 -0.00018 0.00035 0.00027 -0.00062 -0.00003 -0.00003 0.00006 0.00008 0.00011 -0.00019 -0.00002 0.00027 -0.00025 0.00050 0.00063 0.00127 -0.00040 -0.00090 -0.00115 -0.00005 0.00007 -0.00002 -0.00005 0.00007 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00051 0.00050 0.00004 -0.00043 -0.00046 -0.00094 0.00006 0.00003 -0.00007 0.00044 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00078 -0.00033 -0.00076 -0.00031 0.00000 0.00002 -0.00002 0.00000 -0.00289 -0.00198 -0.00378 -0.00343 -0.00252 -0.00432 0.00050 0.00058 0.00006 0.00013 -0.00050 -0.00056 -0.00006 -0.00012 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00004 -0.00007 -0.00002 0.00001 0.00003 0.00007 -0.00012 -0.00008 -0.00009 -0.00006 0.00012 0.00008 0.00008 0.00005 2.62767 2.70230 2.70271 2.64493 2.64646 1.92616 2.66750 2.53178 2.71837 2.66437 2.67237 2.67037 2.83996 2.71142 2.06815 2.81692 2.68203 2.68203 2.65718 2.06658 2.06900 2.67128 2.07106 2.67129 2.07106 2.67216 2.07071 2.67216 2.07071 2.07052 1.86308 2.21811 2.20200 1.81981 1.83004 2.31466 2.13848 1.92942 2.26230 2.09147 2.09482 2.10372 2.08465 2.04507 2.13815 2.09997 1.98244 2.10413 2.19662 2.10388 2.10390 2.07540 2.05637 2.10129 2.12553 2.13126 2.06334 2.08858 1.87836 1.87911 1.98392 1.82647 1.94455 1.94303 2.10384 2.08360 2.09575 2.10384 2.08360 2.09575 2.09776 2.08994 2.09548 2.09777 2.08994 2.09548 2.08776 2.09771 2.09771 -0.00015 3.14130 -3.13949 0.00196 0.00024 3.13931 3.13961 -0.00451 0.00011 -3.14147 -0.00021 -3.13912 0.00003 -3.14158 -3.14144 0.00014 3.14158 0.00009 -0.00017 3.14151 3.14157 -0.00009 -0.00001 3.14152 -3.14142 0.00008 0.00008 3.14159 1.57157 -1.57379 -1.56994 1.56789 0.00004 -3.14152 3.14155 -0.00002 3.12466 -1.03269 0.99899 -0.01979 2.10605 -2.14545 3.13873 -0.00120 0.00084 -3.13908 -3.13873 0.00121 -0.00084 3.13909 -0.00008 3.14148 3.14158 -0.00004 -0.00018 -3.14133 3.13973 -0.00141 0.00018 3.14133 -3.13974 0.00141 -0.00049 -3.14139 3.14066 -0.00025 0.00048 3.14139 -3.14066 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001232 0.000122 0.008402 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.333083e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 6 6 7 8 8 8 9 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 14 14 14 6 10 21 7 10 7 9 12 9 11 13 20 14 15 16 13 22 23 17 24 18 25 19 26 19 27 28 1.3922 1.4292 1.4293 1.3999 1.4004 1.0193 1.4119 1.3395 1.4383 1.4099 1.4142 1.413 1.5028 1.4349 1.0944 1.4907 1.4192 1.4192 1.4061 1.0936 1.0949 1.4135 1.096 1.4135 1.096 1.414 1.0958 1.414 1.0958 1.0957 -DE/DX = -0.0012|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 6 10 7 4 4 7 5 5 6 9 9 11 6 6 8 4 4 5 8 8 15 7 7 13 8 8 12 1 1 1 2 2 3 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 21 21 10 7 9 9 6 12 12 11 13 13 8 20 20 5 14 14 15 16 16 13 22 22 12 23 23 2 3 10 3 10 10 17 24 24 18 25 25 19 26 26 19 27 27 18 28 28 106.766 127.0703 126.1636 104.2899 104.8406 132.6266 122.5327 110.5387 129.628 119.8334 120.0607 120.5328 119.4066 117.1708 122.4999 120.3293 113.5648 120.5426 125.8925 120.5455 120.5463 118.9078 117.8169 120.3886 121.7946 122.1135 118.2052 119.6813 107.5932 107.6289 113.5978 104.672 111.4659 111.3933 120.544 119.3776 120.0784 120.5439 119.3777 120.0784 120.1925 119.7431 120.0643 120.1926 119.7431 120.0643 119.6192 120.1904 120.1904 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 21 21 6 6 21 21 10 10 7 7 4 4 9 9 4 4 7 7 5 5 6 6 11 11 13 13 9 9 13 13 9 9 11 11 4 4 4 5 5 5 8 8 16 16 8 8 15 15 7 7 22 22 11 11 24 24 11 11 25 25 15 15 26 26 16 16 27 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 6 6 6 10 10 10 10 7 7 10 10 7 7 7 7 9 9 9 9 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 9 7 9 5 14 5 14 6 12 4 14 5 12 5 12 8 20 8 20 13 22 13 22 6 20 6 20 15 16 15 16 12 23 12 23 1 2 3 1 2 3 17 24 17 24 18 25 18 25 8 23 8 23 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 -0.0083 179.9842 -179.9088 0.0837 0.0111 179.8938 179.9127 -0.2045 0.0027 -179.9944 -0.0084 -179.8838 0.0037 -179.9989 -179.9898 0.0076 179.9994 0.0046 -0.0092 179.996 179.996 -0.0058 -0.0008 179.9973 -179.9919 0.003 0.0043 179.9992 90.0893 -90.1523 -89.9069 89.8515 0.0022 -179.9972 179.9984 -0.0011 179.1957 -59.0553 57.4547 -0.9369 120.8121 -122.6779 179.8071 -0.1016 0.0448 -179.8639 -179.8069 0.1015 -0.0446 179.8638 -0.0039 179.9955 179.9979 -0.0026 -0.0123 -179.9849 179.8957 -0.0769 0.012 179.9844 -179.8958 0.0767 -0.0209 -179.9838 179.9515 -0.0113 0.0211 179.9839 -179.9513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.15840959999986 AuxInfo=1/0/N:19,17,18,15,16,13,12,9,11,8,7,6,10,14,1,2,3,5,4/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:28FFFNN2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s5s6;;s6s8;s4s5;s8;s7;s8s12;s1s2s3s10;s11;s11;s15;s16;s17s18;s9;s4;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.120513 0.000000 2.120381 2.116408 0.000000 3.716086 3.035482 3.027833 0.000000 2.863668 3.465129 3.472096 2.300917 0.000000 4.641621 4.268467 4.265254 1.399749 2.325185 0.000000 4.220578 4.444535 4.448132 2.269524 1.401754 1.441476 0.000000 6.870595 6.599555 6.597840 3.743782 4.175770 2.380627 2.793938 0.000000 6.045514 5.512403 5.507394 2.568863 3.660591 1.409901 2.491118 1.384522 0.000000 2.402015 2.377206 2.377410 1.420375 1.345752 2.252773 2.189920 4.557541 3.648156 0.000000 8.329181 7.936114 7.933025 5.038261 5.658741 3.753402 4.275960 1.483187 2.482142 5.984779 0.000000 5.410364 5.801352 5.806865 3.609528 2.557347 2.471713 1.414922 2.454329 2.887880 3.581766 3.783421 0.000000 6.601423 6.719791 6.722504 4.147053 3.745860 2.777067 2.392456 1.431552 2.461444 4.530378 2.502314 1.377408 0.000000 1.334628 1.344737 1.344800 2.552433 2.529454 3.688654 3.651646 6.036215 5.042651 1.498330 7.441438 5.004951 6.019277 0.000000 9.103528 8.519166 8.812422 5.810429 6.473751 4.590295 5.121836 2.498618 3.342613 6.777051 1.402478 4.607315 3.354143 8.205101 0.000000 9.100602 8.817865 8.517588 5.810463 6.473732 4.590305 5.121817 2.498617 3.342634 6.777025 1.402480 4.607285 3.354113 8.205283 2.430656 0.000000 10.475787 9.842537 10.095357 7.103107 7.850106 5.914588 6.486726 3.779987 4.598872 8.129224 2.422103 5.916562 4.602851 9.547278 1.397528 2.800271 0.000000 10.473250 10.101327 9.839903 7.103132 7.850088 5.914593 6.486709 3.779985 4.598885 8.129200 2.422102 5.916538 4.602829 9.547432 2.800270 1.397527 2.422569 0.000000 11.098085 10.564914 10.560245 7.668972 8.455542 6.476839 7.071959 4.280146 5.113431 8.727912 2.796960 6.473571 5.115120 10.152902 2.423735 2.423735 1.398748 1.398750 0.000000 6.604556 5.787228 5.778579 2.916523 4.506148 2.181363 3.479581 2.164423 1.086179 4.221085 2.720738 3.974057 3.454907 5.468452 3.420132 3.420176 4.498856 4.498885 4.951670 0.000000 4.158049 3.050525 3.036374 1.004074 3.261428 2.157855 3.248358 4.287136 2.960196 2.178002 5.416745 4.542029 4.924980 2.856977 6.126150 6.126176 7.337842 7.337860 7.874820 2.936977 0.000000 5.539098 6.248864 6.257573 4.439312 2.863975 3.458569 2.170540 3.456881 3.978041 4.107799 4.670298 1.090254 2.168485 5.392834 5.427987 5.427940 6.687127 6.687090 7.235907 5.064216 5.417545 0.000000 7.542172 7.758852 7.762689 5.237662 4.679607 3.867018 3.393151 2.168978 3.424616 5.568274 2.668078 2.145221 1.091045 7.043858 3.354956 3.354912 4.415155 4.415122 4.860273 4.326357 6.010741 2.513986 0.000000 8.754523 8.082514 8.626015 5.611065 6.200465 4.458355 4.927506 2.708614 3.393555 6.503610 2.163216 4.480778 3.406052 7.890476 1.089038 3.416920 2.161541 3.889305 3.411779 3.550172 5.950126 5.266250 3.502407 0.000000 8.749120 8.632564 8.083112 5.611130 6.200428 4.458373 4.927469 2.708611 3.393595 6.503563 2.163217 4.480718 3.405997 7.890815 3.416919 1.089037 3.889305 2.161539 3.411780 3.550250 5.950176 5.266160 3.502326 4.315434 0.000000 11.156752 10.419924 10.844244 7.823031 8.575797 6.681491 7.244920 4.654020 5.410731 8.841873 3.409165 6.679044 5.412270 10.231115 2.157324 3.889365 1.089095 3.409457 2.159934 5.273396 8.027684 7.409145 5.190052 2.488029 4.978399 0.000000 11.152517 10.851479 10.418258 7.823072 8.575771 6.681500 7.244895 4.654018 5.410751 8.841835 3.409165 6.679009 5.412240 10.231370 3.889364 2.157323 3.409456 1.089095 2.159934 5.273439 8.027713 7.409089 5.190007 4.978399 2.488029 4.308760 0.000000 12.179315 11.609441 11.604360 8.720991 9.544167 7.551458 8.160419 5.368805 6.177134 9.803877 3.885620 7.541660 6.175826 11.219677 3.409625 3.409624 2.159791 2.159791 1.088659 5.950826 8.885999 8.275093 5.854499 4.310415 4.310414 2.487475 2.487473 0.000000 1.3406954 0.1387894 0.1346102 -10.16851 -10.00437 -9.97022 -9.94983 -9.93095 -9.92779 -9.92212 -9.92182 -9.91707 -9.91212 -9.91208 -9.91154 -9.91153 -9.91108 -1.25187 -1.14438 -1.14347 -0.96449 -0.83914 -0.80927 -0.78694 -0.73390 -0.70870 -0.68965 -0.68810 -0.65091 -0.60050 -0.59792 -0.57908 -0.55724 -0.55169 -0.54567 -0.53580 -0.53515 -0.50096 -0.47654 -0.46139 -0.42989 -0.42482 -0.42027 -0.41623 -0.41218 -0.41157 -0.40746 -0.39781 -0.38513 -0.37080 -0.36998 -0.36589 -0.35774 -0.35076 -0.34041 -0.33055 -0.32644 -0.31009 -0.30690 -0.29950 -0.24441 -0.23905 -0.23396 -0.23083 -0.22738 -0.08494 -0.05018 -0.04365 -0.03247 -0.02277 0.02686 0.05720 0.07926 0.08903 0.09310 0.09509 0.11508 0.12235 0.12602 0.13028 0.13628 0.13665 0.14395 0.14670 0.15099 0.16867 0.17102 0.18383 0.18908 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0.000000 6.049828 5.467534 5.457862 2.573143 3.681078 1.409912 2.497567 1.413005 0.000000 2.412909 2.413303 2.412404 1.400374 1.339550 2.247645 2.172865 4.581071 3.642321 0.000000 8.376814 7.935919 7.929561 5.086288 5.725547 3.797625 4.331228 1.502807 2.526337 6.024646 0.000000 5.385814 5.800636 5.808849 3.592856 2.557364 2.468308 1.414181 2.486179 2.900339 3.562636 3.844282 0.000000 6.608483 6.722719 6.726172 4.153610 3.776141 2.785869 2.415111 1.434903 2.472978 4.535905 2.536722 1.406076 0.000000 1.392210 1.429156 1.429329 2.510980 2.521523 3.667377 3.633004 6.046620 5.016536 1.490724 7.464857 4.986543 6.020541 0.000000 9.172890 8.522390 8.833935 5.878206 6.561552 4.654085 5.198039 2.537839 3.404453 6.837274 1.419250 4.690190 3.410067 8.247550 0.000000 9.168860 8.845142 8.519509 5.878808 6.561640 4.654525 5.198104 2.537850 3.404948 6.837599 1.419250 4.689889 3.409645 8.248655 2.444574 0.000000 10.561028 9.855113 10.123520 7.187626 7.954544 5.994787 6.580082 3.837488 4.678355 8.205020 2.459964 6.019568 4.679293 9.603428 1.413538 2.823788 0.000000 10.557528 10.135504 9.850357 7.188120 7.954617 5.995130 6.580132 3.837495 4.678716 8.205291 2.459963 6.019332 4.678984 9.604378 2.823785 1.413539 2.444466 0.000000 11.193525 10.595386 10.586382 7.764540 8.571137 6.567957 7.176591 4.348731 5.204316 8.814234 2.845929 6.588890 5.203541 10.218938 2.451122 2.451123 1.414034 1.414034 0.000000 6.632149 5.744113 5.728290 2.947962 4.542822 2.200870 3.498881 2.180873 1.094441 4.236222 2.741660 3.994718 3.466419 5.457311 3.456628 3.457447 4.552365 4.552989 5.015729 0.000000 4.151639 2.971159 2.944806 1.019269 3.262478 2.172330 3.245536 4.333756 2.977616 2.164371 5.477794 4.544849 4.949330 2.797637 6.205355 6.205646 7.433142 7.433386 7.980769 2.978237 0.000000 5.520053 6.276185 6.289799 4.430329 2.871477 3.463935 2.181852 3.483624 3.993916 4.101064 4.725564 1.093581 2.189356 5.392967 5.505775 5.505300 6.785722 6.785335 7.346812 5.088300 5.426466 0.000000 7.542074 7.763728 7.769186 5.247232 4.703820 3.880288 3.413384 2.177783 3.448331 5.572249 2.712202 2.168045 1.094874 7.045098 3.420522 3.419765 4.505732 4.505155 4.964278 4.349322 6.040825 2.524505 0.000000 8.821999 8.077575 8.658151 5.675098 6.284328 4.517930 4.998988 2.741723 3.447993 6.561530 2.177514 4.556071 3.454185 7.931871 1.095985 3.437162 2.179945 3.919769 3.444064 3.583344 6.025471 5.337583 3.556316 0.000000 8.814557 8.671915 8.079197 5.676209 6.284493 4.518738 4.999109 2.741743 3.448863 6.562133 2.177516 4.555522 3.453446 7.933914 3.437163 1.095985 3.919771 2.179946 3.444065 3.584750 6.026005 5.336714 3.555024 4.341412 0.000000 11.242620 10.424026 10.877072 7.908030 8.680235 6.761900 7.338434 4.712531 5.490205 8.917978 3.449501 6.782724 5.489909 10.287149 2.176162 3.919549 1.095772 3.439103 2.180065 5.328668 8.123386 7.509391 5.282431 2.506457 5.015531 0.000000 11.236774 10.891678 10.421494 7.908830 8.680355 6.762441 7.338515 4.712541 5.490753 8.918423 3.449500 6.782352 5.489440 10.288727 3.919547 2.176162 3.439103 1.095772 2.180064 5.329618 8.123785 7.508768 5.281555 5.015529 2.506457 4.347252 0.000000 12.281570 11.642855 11.633175 8.823740 9.666744 7.649371 8.272156 5.444412 6.274914 9.896807 3.941611 7.665261 6.272343 11.291443 3.444464 3.444465 2.181342 2.181342 1.095682 6.022353 8.998986 8.395049 5.968079 4.349889 4.349889 2.513978 2.513976 0.000000 1.2763769 0.1373751 0.1331332 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= 197 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 46179 LenC2= 7379 LenP2D= 24486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.69D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -946.496788050452 -946.484921886058 0.011866164394 -946.733380118406 -0.248458232348 -946.755501831464 -0.022121713057 -946.792596041078 -0.037094209615 -946.795507650567 -0.002911609489 -946.795698725003 -0.000191074436 -946.795741029562 -0.000042304559 -946.795749013873 -0.000007984311 -946.795671865719 0.000077148154 -946.795672174211 -0.000000308492 -946.795672118495 0.000000055716 -946.795672216589 -0.000000098094 -946.795672223836 -0.000000007247 -946.795672224431 -0.000000000594 -946.795672224492 -0.000000000061 -946.795672224500 -0.000000000009 -946.795672225 17 9.433894706966e+02 -4.827257176203e+03 1.632555120713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87958245e+00 9.52229729e-01 4.69466889e-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 27 28 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.027080570 -0.061183014 0.000614162 0.003361340 0.040996494 -0.063979432 0.002953276 0.042255765 0.063201507 0.006721277 -0.025929205 -0.000001113 0.010872628 0.002778551 0.000007558 0.000632700 -0.001666774 -0.000011612 0.001176360 0.011942759 -0.000011113 -0.010571975 -0.011961471 0.000000497 0.018792162 0.009826110 0.000001883 -0.014781271 -0.004198013 0.000102728 0.008155897 -0.001423187 0.000001840 0.022886727 -0.006628481 0.000006829 -0.016638380 0.004316954 -0.000002553 -0.034132476 -0.018750552 0.000057216 0.001525285 -0.000419553 -0.006031813 0.001523665 -0.000419709 0.006031636 -0.005754385 0.001333384 -0.009313689 -0.005759317 0.001334953 0.009310477 -0.010656561 0.002540122 -0.000000745 -0.003690839 0.004847645 -0.000001233 0.002066010 0.013642638 0.000018677 0.000138121 -0.002594066 -0.000000650 -0.001822459 -0.001634035 -0.000000598 0.002698816 -0.000647416 -0.003446501 0.002697888 -0.000646756 0.003447772 -0.002367475 0.000574565 -0.003942985 -0.002368689 0.000574569 0.003942081 -0.004738892 0.001137724 -0.000000825 0.063979432 0.015893250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.816225101241 -946.816248820618 -0.000023719378 -946.816246397206 0.000002423412 -946.816251620179 -0.000005222973 -946.816251654446 -0.000000034268 -946.816251684012 -0.000000029565 -946.816251686030 -0.000000002018 -946.816251686144 -0.000000000114 -946.816251686167 -0.000000000024 -946.816251686177 -0.000000000010 -946.816251686 10 9.423933170183e+02 -4.797876096642e+03 1.618544365133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.318943 -24.312435 -24.312153 -14.086328 -14.025359 -10.171126 -10.007663 -9.973499 -9.952776 -9.937867 -9.932748 -9.928506 -9.926299 -9.921975 -9.917009 -9.916965 -9.916583 -9.916555 -9.916301 -1.200170 -1.127425 -1.116801 -0.971051 -0.841260 -0.804160 -0.782578 -0.735491 -0.705832 -0.688519 -0.684091 -0.652345 -0.598884 -0.589421 -0.579481 -0.555005 -0.545806 -0.531716 -0.527314 -0.524012 -0.496431 -0.473870 -0.460384 -0.427672 -0.426025 -0.421122 -0.412885 -0.410689 -0.399602 -0.397191 -0.396940 -0.382641 -0.370673 -0.368555 -0.363900 -0.357762 -0.353462 -0.340213 -0.328439 -0.325995 -0.309782 -0.309770 -0.300324 -0.249516 -0.237597 -0.233866 -0.233513 -0.226945 -0.091659 -0.053280 -0.048500 -0.036689 -0.030188 0.007462 0.036701 0.041408 0.074876 0.077013 0.084547 0.087864 0.089943 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22.409029 22.483468 22.532437 22.541691 22.556451 22.597074 22.625763 22.655711 22.658442 22.686214 22.762786 22.770714 31.455936 31.534728 52.885596 52.924552 53.054375 37.166177 37.167098 37.167124 22.044350 22.046597 15.964876 15.953415 15.953504 15.952719 15.954804 15.954227 15.954229 15.954624 15.955100 15.956542 15.954479 15.955126 15.955510 15.956382 3.296084 3.856932 3.885155 1.814499 2.102162 1.525782 1.537467 1.848831 1.678740 1.818413 1.608314 2.054272 1.574427 2.267116 1.669172 1.451663 1.779130 1.591017 2.671614 2.557447 1.403698 1.624893 1.367882 1.487845 1.330048 1.474026 1.370729 1.282831 2.892999 3.078299 1.605310 1.187732 3.221042 3.182618 2.786539 1.682764 3.508742 1.356296 1.106565 1.282075 1.349643 1.512498 1.461365 1.947721 1.162316 1.205296 1.365179 1.404587 1.960306 1.435197 1.458232 1.598213 1.861202 2.998838 4.217199 1.711389 3.121514 1.269910 1.598665 1.201316 1.888287 1.424949 1.418620 1.309427 1.118322 1.332579 1.305008 1.329348 1.702160 1.526401 1.668615 2.058281 1.259053 0.832721 1.339379 1.514335 1.834975 1.170602 1.349685 1.288464 1.350295 1.647039 1.654181 1.351810 1.480123 1.355391 1.700039 2.017100 2.261052 1.376410 2.013789 2.058509 1.558243 1.474115 2.333500 1.804320 1.430319 2.124328 1.446502 1.777237 2.055206 1.723175 1.637994 1.849063 1.988864 2.182087 2.528259 2.440005 1.710455 2.278660 2.837297 1.717044 1.913173 1.651746 1.865683 2.259831 1.907978 1.977982 2.641516 2.767871 2.187554 2.378277 2.337784 2.100720 2.597487 1.958386 2.843277 2.694631 2.563590 2.743134 2.928307 2.330039 3.307904 2.726568 2.677520 2.860118 2.780580 2.648119 3.299909 2.942074 2.991407 2.886646 3.449185 3.074400 2.937636 3.043123 3.065260 3.000997 3.077245 2.984256 3.046232 2.820983 3.432757 2.707395 2.754007 3.277092 2.532167 3.118195 2.653622 2.668642 3.253225 2.850219 2.665131 3.709591 3.058657 3.347187 3.690332 6.293845 6.361251 6.470201 57.405096 57.406303 57.407593 57.392096 57.408186 57.406602 57.407547 57.406837 57.398443 57.391678 57.395041 57.396771 57.378107 57.386123 80.071892 80.068347 135.443242 135.437205 135.431716 9.423933170183D+02 PT1075.600S Fri Nov 3 10:47:15 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F N N C C C C C C C C C C C C C C H H H H H H H H H -0.102795 -0.130565 -0.130703 -0.446298 -0.019628 0.325609 -0.007431 0.325200 -0.529210 0.038947 0.268033 -0.321222 -0.364988 0.255565 -0.392228 -0.392229 -0.223957 -0.223957 -0.242306 0.265604 0.328048 0.258907 0.255428 0.252167 0.252166 0.233500 0.233500 0.234844 0.00000 -10.17113 -10.00766 -9.97350 -9.95278 -9.93787 -9.93275 -9.92851 -9.92630 -9.92197 -9.91701 -9.91697 -9.91658 -9.91656 -9.91630 -1.20017 -1.12742 -1.11680 -0.97105 -0.84126 -0.80416 -0.78258 -0.73549 -0.70583 -0.68852 -0.68409 -0.65234 -0.59888 -0.58942 -0.57948 -0.55501 -0.54581 -0.53172 -0.52731 -0.52401 -0.49643 -0.47387 -0.46038 -0.42767 -0.42602 -0.42112 -0.41289 -0.41069 -0.39960 -0.39719 -0.39694 -0.38264 -0.37067 -0.36856 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S 1.13104 0.86119 1.03486 0.90671 1.27311 1.22794 1.40745 0.40116 0.38127 0.49217 1.13104 0.86124 1.03118 0.91474 1.40013 1.30164 1.20184 0.49147 0.44340 0.38465 1.13104 0.86124 1.03112 0.91468 1.40094 1.29308 1.20970 0.49203 0.43865 0.38922 1.15913 0.83110 0.82877 0.74104 0.97141 1.00379 1.14710 0.10330 0.20088 0.45448 1.15986 0.83018 0.89460 0.77887 0.96959 1.06339 0.85891 0.02452 0.15392 0.27930 1.17432 0.81394 0.76211 0.29046 0.88245 0.88721 0.82845 -0.12231 -0.05313 0.20413 1.17432 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0.76295 0.90922 0.14635 0.23900 -0.02900 0.51206 0.22687 0.48448 0.17926 0.51140 0.23141 0.51381 0.23405 0.51484 0.23920 0.51484 0.23920 0.51568 0.25465 0.51568 0.25466 0.51560 0.25284 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F N N C C C C C C C C C C C C C C H H H H H H H H H -0.116901 -0.161326 -0.161704 -0.440995 -0.013145 0.332370 -0.003209 0.310824 -0.509323 0.105034 0.258515 -0.322465 -0.371569 0.244625 -0.381615 -0.381626 -0.219539 -0.219537 -0.237888 0.261076 0.336264 0.257185 0.252135 0.245959 0.245954 0.229670 0.229669 0.231561 0.00000 -1.92875733e+00 8.68913424e-01 2.77027360e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9024 2.2086 0.0070 5.3769 -119.3946 -104.0898 -105.6853 3.3916 0.0318 0.0028 -9.6714 5.6334 4.0379 3.3916 0.0318 0.0028 -161.5346 -3.2100 0.1083 13.7589 25.1114 0.1682 -16.9591 1.9097 -0.0443 0.0628 -8225.1649 -656.3435 -409.0328 -146.3673 0.5974 85.1441 0.1035 0.3731 0.1457 -1605.7114 -1373.6112 -213.3866 0.0709 -0.2388 -16.4466 0 -946.8162517 3.542E-9 2.633E-4 -7.1904124,4.1883146,3.0020978,2.5216001,0.023668,0.0021002 C01 [X(C14H9F3N2)] -1.9287573 0.8689134 0.0027703 @ -0.000819768 0.000922043 -0.000008805 -0.000037213 0.000151883 -0.000227921 -0.000060662 0.000204103 0.000236222 -0.000313001 -0.000020573 -0.000003319 -0.000200105 -0.000107727 -0.000027055 0.000403241 0.000121673 0.000001894 0.000367696 -0.000023199 0.000001524 0.000057522 -0.000008723 0.000000578 -0.000131654 0.000025974 -0.000006852 -0.000450960 0.000047296 0.000038748 -0.000052064 0.000043177 0.000000217 -0.000079672 -0.000000803 0.000001602 0.000035544 -0.000078129 0.000003785 0.001247352 -0.001348567 -0.000026335 0.000076181 -0.000005772 -0.000055688 0.000074184 -0.000013096 0.000055385 -0.000039941 0.000007013 -0.000045884 -0.000039707 0.000006900 0.000046090 -0.000044190 0.000009908 0.000000071 0.000025419 0.000028085 0.000000207 0.000003622 0.000071772 0.000015502 0.000031783 -0.000023748 -0.000000069 0.000001452 -0.000006590 -0.000000093 -0.000005350 -0.000006521 -0.000003180 -0.000005167 -0.000005677 0.000003316 -0.000016316 0.000001658 -0.000011522 -0.000016095 0.000002450 0.000011568 -0.000012131 0.000005189 0.000000016 253.15840959999986 AuxInfo=1/0/N:19,17,18,15,16,13,12,9,11,8,7,6,10,14,1,2,3,5,4/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:28FFFNN2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s5s6;;s6s8;s4s5;s8;s7;s8s12;s1s2s3s10;s11;s11;s15;s16;s17s18;s9;s4;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000198632 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H9F3N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.15840959999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,13,12,9,11,8,7,6,10,14,1,2,3,5,4/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:28FFFNN2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s5s6;;s6s8;s4s5;s8;s7;s8s12;s1s2s3s10;s11;s11;s15;s16;s17s18;s9;s4;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10702.inp" -scrdir="/scratch/" chk=000198632-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 000198632 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 19 19 19 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001350 0.000263 0.033787 0.007794 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.611818e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1290.1221402893 208 492 208 67 67 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.15840959999986 AuxInfo=1/0/N:19,17,18,15,16,13,12,9,11,8,7,6,10,14,1,2,3,5,4/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:28FFFNN2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s5s6;;s6s8;s4s5;s8;s7;s8s12;s1s2s3s10;s11;s11;s15;s16;s17s18;s9;s4;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276737 0.000000 2.277396 2.262800 0.000000 3.711498 3.000245 2.986225 0.000000 2.839846 3.501418 3.511971 2.292452 0.000000 4.645958 4.244836 4.238266 1.399941 2.342447 0.000000 4.206515 4.445113 4.450011 2.249475 1.411850 1.438339 0.000000 6.900027 6.596764 6.592740 3.774955 4.223228 2.409129 2.829014 0.000000 6.049828 5.467535 5.457862 2.573143 3.681078 1.409912 2.497567 1.413005 0.000000 2.412910 2.413303 2.412404 1.400373 1.339550 2.247646 2.172864 4.581071 3.642321 0.000000 8.376814 7.935919 7.929561 5.086288 5.725547 3.797625 4.331228 1.502806 2.526337 6.024645 0.000000 5.385814 5.800636 5.808850 3.592856 2.557363 2.468308 1.414181 2.486180 2.900339 3.562636 3.844282 0.000000 6.608484 6.722719 6.726173 4.153610 3.776141 2.785869 2.415112 1.434904 2.472978 4.535905 2.536721 1.406077 0.000000 1.392210 1.429157 1.429329 2.510981 2.521524 3.667378 3.633004 6.046620 5.016536 1.490724 7.464857 4.986543 6.020541 0.000000 9.172890 8.522390 8.833935 5.878205 6.561551 4.654084 5.198039 2.537838 3.404452 6.837274 1.419249 4.690190 3.410066 8.247550 0.000000 9.168860 8.845142 8.519509 5.878808 6.561639 4.654525 5.198104 2.537849 3.404947 6.837598 1.419249 4.689889 3.409644 8.248655 2.444573 0.000000 10.561028 9.855113 10.123520 7.187625 7.954543 5.994787 6.580081 3.837487 4.678354 8.205019 2.459964 6.019567 4.679292 9.603428 1.413538 2.823787 0.000000 10.557529 10.135504 9.850358 7.188120 7.954617 5.995130 6.580133 3.837494 4.678716 8.205291 2.459963 6.019333 4.678984 9.604379 2.823785 1.413540 2.444466 0.000000 11.193526 10.595386 10.586382 7.764540 8.571137 6.567956 7.176591 4.348730 5.204316 8.814234 2.845929 6.588890 5.203540 10.218939 2.451122 2.451123 1.414035 1.414033 0.000000 6.632150 5.744113 5.728290 2.947962 4.542823 2.200870 3.498882 2.180873 1.094442 4.236222 2.741660 3.994719 3.466420 5.457312 3.456628 3.457447 4.552365 4.552989 5.015729 0.000000 4.151640 2.971159 2.944806 1.019269 3.262478 2.172330 3.245535 4.333756 2.977616 2.164372 5.477794 4.544849 4.949330 2.797638 6.205355 6.205645 7.433141 7.433386 7.980769 2.978237 0.000000 5.520053 6.276185 6.289799 4.430329 2.871477 3.463936 2.181853 3.483625 3.993916 4.101065 4.725564 1.093581 2.189357 5.392967 5.505775 5.505300 6.785722 6.785336 7.346813 5.088301 5.426467 0.000000 7.542075 7.763729 7.769186 5.247232 4.703820 3.880289 3.413385 2.177783 3.448331 5.572249 2.712201 2.168046 1.094874 7.045099 3.420521 3.419765 4.505731 4.505155 4.964278 4.349323 6.040825 2.524506 0.000000 8.822000 8.077575 8.658152 5.675098 6.284328 4.517930 4.998989 2.741723 3.447992 6.561530 2.177514 4.556071 3.454185 7.931871 1.095985 3.437161 2.179944 3.919768 3.444064 3.583344 6.025471 5.337584 3.556316 0.000000 8.814558 8.671915 8.079198 5.676209 6.284494 4.518738 4.999110 2.741743 3.448863 6.562133 2.177516 4.555523 3.453447 7.933914 3.437162 1.095985 3.919771 2.179946 3.444065 3.584750 6.026005 5.336714 3.555024 4.341411 0.000000 11.242620 10.424026 10.877072 7.908030 8.680235 6.761899 7.338434 4.712530 5.490204 8.917977 3.449501 6.782724 5.489909 10.287149 2.176162 3.919549 1.095773 3.439103 2.180065 5.328667 8.123385 7.509391 5.282430 2.506457 5.015531 0.000000 11.236775 10.891678 10.421495 7.908830 8.680355 6.762441 7.338516 4.712541 5.490753 8.918423 3.449501 6.782353 5.489441 10.288728 3.919548 2.176163 3.439103 1.095773 2.180064 5.329618 8.123786 7.508769 5.281555 5.015529 2.506457 4.347252 0.000000 12.281570 11.642855 11.633175 8.823739 9.666743 7.649371 8.272156 5.444411 6.274913 9.896806 3.941610 7.665261 6.272342 11.291443 3.444465 3.444465 2.181342 2.181341 1.095682 6.022353 8.998986 8.395049 5.968079 4.349888 4.349889 2.513978 2.513976 0.000000 C14H9F3N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.15840959999986 AuxInfo=1/0/N:19,17,18,15,16,13,12,9,11,8,7,6,10,14,1,2,3,5,4/E:(2,3)(4,5)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:28FFFNN2C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s5s6;;s6s8;s4s5;s8;s7;s8s12;s1s2s3s10;s11;s11;s15;s16;s17s18;s9;s4;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2763770 0.1373751 0.1331332 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= 8778 NPrTT= 46179 LenC2= 7379 LenP2D= 24486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.69D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -946.520366242141 -946.478067229379 0.042299012763 -946.764570630377 -0.286503400998 -946.785470328482 -0.020899698105 -946.812726015459 -0.027255686977 -946.816137032582 -0.003411017123 -946.816272577911 -0.000135545329 -946.816303924857 -0.000031346946 -946.816309898380 -0.000005973523 -946.816249807320 0.000060091060 -946.816250060326 -0.000000253006 -946.816250003032 0.000000057295 -946.816250101674 -0.000000098642 -946.816250107337 -0.000000005663 -946.816250107790 -0.000000000453 -946.816250107846 -0.000000000056 -946.816250107868 -0.000000000022 -946.816250108 17 9.423933245467e+02 -4.797876088582e+03 1.618544373638e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810828. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 5.26D+02 1.49D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 9.86D+01 2.32D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 7.24D-01 9.43D-02. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 1.08D-03 4.65D-03. 75 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 2.74D-07 5.37D-05. 19 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 2.35D-11 5.56D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 4.52D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 433 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.156 5.534 127.900 0.011 -0.013 112.929 444.992 6.592 277.822 0.025 -0.015 221.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1648.700S Fri Nov 3 10:54:21 2017 -24.31894 -24.31243 -24.31215 -14.08633 -14.02536 -10.17113 -10.00766 -9.97350 -9.95278 -9.93787 -9.93275 -9.92850 -9.92630 -9.92197 -9.91701 -9.91696 -9.91658 -9.91655 -9.91630 -1.20017 -1.12742 -1.11680 -0.97105 -0.84126 -0.80416 -0.78258 -0.73549 -0.70583 -0.68852 -0.68409 -0.65234 -0.59888 -0.58942 -0.57948 -0.55500 -0.54581 -0.53172 -0.52731 -0.52401 -0.49643 -0.47387 -0.46038 -0.42767 -0.42603 -0.42112 -0.41288 -0.41069 -0.39960 -0.39719 -0.39694 -0.38264 -0.37067 -0.36856 -0.36390 -0.35776 -0.35346 -0.34021 -0.32844 -0.32599 -0.30978 -0.30977 -0.30032 -0.24952 -0.23760 -0.23387 -0.23351 -0.22694 -0.09166 -0.05328 -0.04850 -0.03669 -0.03019 0.00746 0.03670 0.04141 0.07488 0.07701 0.08455 0.08786 0.08994 0.11821 0.12461 0.12692 0.13237 0.13401 0.14476 0.14733 0.16344 0.16875 0.17721 0.18813 0.19571 0.20259 0.20814 0.22957 0.23450 0.23977 0.25299 0.26029 0.27515 0.27546 0.27696 0.29237 0.29508 0.29930 0.30102 0.32099 0.32464 0.33021 0.34130 0.34740 0.35187 0.35551 0.35647 0.36311 0.37038 0.37673 0.38261 0.38569 0.38803 0.39543 0.40413 0.40966 0.42020 0.42557 0.43077 0.43571 0.44388 0.45212 0.46964 0.47033 0.49635 0.49922 0.53748 0.54129 0.54299 0.54996 0.59047 0.60518 0.60544 0.60902 0.62170 0.62679 0.64730 0.65964 0.66186 0.66628 0.70799 0.72874 0.73673 0.75615 0.76372 0.78656 0.80559 0.82876 0.84725 0.88071 0.88537 0.90157 0.90858 0.91410 0.94129 0.94291 0.96324 0.97759 0.98700 1.00715 1.02419 1.02699 1.05202 1.06899 1.08290 1.09716 1.12656 1.13280 1.14825 1.17368 1.18056 1.23284 1.26446 1.30034 1.30497 1.41987 1.44039 1.48641 1.49521 1.75647 1.86076 2.19597 22.23615 22.35371 22.40903 22.48347 22.53244 22.54169 22.55645 22.59707 22.62576 22.65571 22.65844 22.68621 22.76279 22.77071 31.45594 31.53473 52.88560 52.92455 53.05437 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F F F N N C C C C C C C C C C C C C C H H H H H H H H H -0.116902 -0.161327 -0.161704 -0.440994 -0.013142 0.332375 -0.003215 0.310824 -0.509307 0.105026 0.258533 -0.322465 -0.371578 0.244630 -0.381622 -0.381632 -0.219540 -0.219539 -0.237891 0.261072 0.336266 0.257185 0.252133 0.245959 0.245955 0.229670 0.229669 0.231562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F F F N N C C C C C C C C C C C C C C -0.116902 -0.161327 -0.161704 -0.104728 -0.013142 0.332375 -0.003215 0.310824 -0.248235 0.105026 0.258533 -0.065280 -0.119445 0.244630 -0.135663 -0.135677 0.010130 0.010130 -0.006329 0.00000 -1.92210375e+00 -8.83487662e-01 -3.66430838e-03 2.63155829e+02 5.53444229e+00 1.27900160e+02 1.14403086e-02 -1.32518680e-02 1.12928805e+02 -57.7979 -26.1384 -7.3573 -0.0009 -0.0007 0.0008 3.6917 3.9349 40.2405 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -57.7828 -26.0352 39.9209 57.1091 91.7331 130.3923 203.0040 211.8227 235.9059 261.1791 329.4430 330.3103 341.0937 397.1118 410.1720 433.9261 445.3469 500.0971 529.2204 550.4290 572.3644 606.2646 613.2571 627.9699 655.9218 661.8054 699.7690 705.7177 722.7326 767.9187 774.3166 806.4032 837.2238 852.4251 879.2470 909.8495 918.9313 921.6154 958.8981 968.2085 973.6543 987.9120 995.9378 1008.6619 1033.8020 1039.7903 1077.7128 1098.7279 1128.7022 1172.8417 1186.9409 1200.1908 1217.4135 1263.7842 1277.4018 1308.2269 1309.0404 1368.2997 1368.6723 1379.9946 1428.0485 1434.6827 1470.2923 1501.3709 1522.4955 1580.9812 1583.4798 1612.4168 1639.0904 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