Gaussian 09 GINC-KIMIK2030 CBGUSER 000236329 EM64L-G09RevD.01 16-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 203.14760319999993 0 1 AuxInfo=1/0/N:16,14,15,9,10,7,8,11,12,3,4,6,13,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27FO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s1s11s12;s9;s10;s14s15;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-959.inp" -scrdir="/scratch/" chk=000236329.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 000236329 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 13 5 4 5 17 18 7 8 6 9 10 11 19 12 20 14 21 15 22 13 23 13 24 16 25 16 26 27 1.3349 1.2117 1.5011 1.5233 1.1159 1.1084 1.4065 1.4034 1.4934 1.4015 1.404 1.3946 1.0943 1.3976 1.0895 1.3974 1.0909 1.3969 1.0927 1.3991 1.0895 1.397 1.0889 1.3992 1.0889 1.3988 1.089 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 17 3 3 7 2 2 3 5 5 9 4 4 11 4 4 12 6 6 14 6 6 15 7 7 13 8 8 13 1 1 11 9 9 16 10 10 16 14 14 15 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 17 18 17 18 18 7 8 8 3 6 6 9 10 10 11 19 19 12 20 20 14 21 21 15 22 22 13 23 23 13 24 24 11 12 12 16 25 25 16 26 26 15 27 27 111.5976 108.9295 111.8653 108.495 110.5491 105.1348 119.756 120.2117 120.0224 120.5863 121.954 117.4359 121.8064 118.2703 119.9115 120.5141 119.5867 119.899 120.4428 120.2646 119.2914 119.8887 120.3068 119.7984 120.0278 119.4915 120.4791 117.9691 120.7573 121.2735 118.018 120.7225 121.2594 118.494 118.4733 123.0327 120.111 119.9048 119.9839 119.9442 119.9521 120.1024 120.1076 119.9373 119.9546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 17 18 18 4 4 17 17 18 18 3 3 8 8 3 3 7 7 2 2 3 3 5 5 10 10 5 5 9 9 4 4 19 19 4 4 20 20 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 7 8 7 8 7 8 2 6 2 6 2 6 11 19 11 19 12 20 12 20 9 10 9 10 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 16 25 16 25 16 26 16 26 1 12 1 12 1 11 1 11 15 27 15 27 14 27 14 27 -52.5975 128.5469 67.1679 -111.6877 -177.0444 4.1 89.9544 -91.7869 -30.067 148.1917 -144.8642 33.3944 -179.1956 0.9665 -0.3378 179.8243 179.0742 -0.5138 0.2217 -179.3664 -146.8505 31.8973 34.9163 -146.3359 179.4048 0.3058 0.6771 -178.4218 -179.905 -0.363 -1.1327 178.4093 0.2174 -179.838 -179.9452 -0.0006 0.0073 -179.871 179.5993 -0.279 0.1477 -179.6698 179.2513 -0.5663 0.7608 -179.6586 -178.7767 0.8039 179.9839 0.0169 0.0396 -179.9274 179.9041 -0.1289 -0.2184 179.7487 -0.5214 179.7531 179.296 -0.4295 0.0655 179.7909 -179.5145 0.211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6367 LenP2D= 21614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.26D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00241 0.00676 0.01514 0.01724 0.02029 0.02043 0.02075 0.02084 0.02091 0.02101 0.02104 0.02109 0.02111 0.02114 0.02121 0.02125 0.02127 0.02134 0.02167 0.02192 0.03368 0.05149 0.06512 0.09969 0.13092 0.15707 0.15963 0.15991 0.16000 0.16001 0.16003 0.16042 0.16052 0.16090 0.19687 0.21564 0.22003 0.22019 0.22037 0.23296 0.23634 0.24626 0.24999 0.25008 0.25169 0.28239 0.31305 0.32042 0.32544 0.33581 0.34016 0.34341 0.34513 0.34848 0.34871 0.34897 0.34930 0.34963 0.35036 0.35918 0.41426 0.41598 0.41749 0.42102 0.44458 0.45215 0.45781 0.45838 0.45948 0.46042 0.46192 0.49009 0.52811 0.94659 RFO step: Lambda=-3.10887623D-08. 1 2 3 0.00165470 0.00000111 0.00000000 0.00000067 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.66586 2.39565 2.89228 2.90880 2.08829 2.08705 2.68335 2.67868 2.83658 2.68570 2.68842 2.66687 2.07040 2.67061 2.07248 2.66692 2.06784 2.66045 2.06942 2.65622 2.06710 2.65384 2.06700 2.67279 2.06992 2.67705 2.06998 2.07077 1.96025 1.91574 1.91955 1.84816 1.93610 1.88114 2.09691 2.11192 2.07417 2.07985 2.10853 2.09460 2.14328 2.06125 2.07866 2.11141 2.08469 2.08708 2.11421 2.09059 2.07831 2.10013 2.10166 2.08130 2.10391 2.05988 2.11940 2.06368 2.12407 2.09543 2.06081 2.12605 2.09633 2.07101 2.07009 2.14208 2.09647 2.09306 2.09365 2.09397 2.09512 2.09409 2.09323 2.09413 2.09582 -0.89391 2.26861 1.15712 -1.96355 -3.05923 0.10328 1.73573 -1.38444 -0.35508 2.80794 -2.39136 0.77167 -3.12298 0.01770 -0.00186 3.13882 3.12013 -0.00859 -0.00080 -3.12952 -3.10207 0.03886 0.01774 -3.12452 -3.14158 0.01477 0.00069 -3.12615 3.13940 -0.00154 -0.00283 3.13941 0.00127 3.14141 -3.13941 0.00073 0.00393 -3.13665 3.13274 -0.00784 0.00210 -3.13669 3.12911 -0.00968 0.00218 -3.13967 -3.14008 0.00125 3.14058 0.00206 0.00041 -3.13810 3.14005 -0.00462 -0.00254 3.13597 -0.00277 3.14048 3.13602 -0.00392 0.00063 3.14057 -3.14070 -0.00076 -0.00001 -0.00004 0.00004 -0.00006 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00011 0.00001 0.00009 -0.00015 0.00003 0.00005 -0.00005 0.00003 -0.00013 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00009 0.00014 0.00014 -0.00019 0.00010 -0.00015 0.00005 -0.00003 0.00005 -0.00001 -0.00007 0.00008 0.00000 -0.00002 -0.00003 0.00005 -0.00001 -0.00005 0.00006 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00005 -0.00009 0.00003 0.00006 -0.00007 -0.00007 0.00013 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00113 0.00117 0.00130 0.00134 0.00101 0.00105 0.00052 0.00025 0.00043 0.00017 0.00050 0.00024 0.00010 0.00000 0.00005 -0.00004 -0.00009 -0.00014 -0.00004 -0.00009 0.00102 0.00114 0.00129 0.00140 0.00001 0.00015 -0.00011 0.00004 -0.00003 -0.00008 0.00008 0.00003 -0.00002 -0.00001 0.00007 0.00008 0.00001 0.00000 0.00006 0.00004 0.00008 0.00008 -0.00007 -0.00007 -0.00002 -0.00007 0.00003 -0.00001 0.00009 -0.00001 0.00008 -0.00003 -0.00009 0.00002 -0.00007 0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00005 0.00004 0.00000 -0.00006 -0.00004 0.00007 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00008 0.00008 0.00007 -0.00002 -0.00001 -0.00003 0.00003 0.00006 -0.00003 -0.00004 0.00003 -0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00031 0.00051 0.00038 0.00058 0.00026 0.00046 -0.00003 0.00005 -0.00002 0.00006 -0.00008 0.00001 -0.00004 0.00006 -0.00023 -0.00014 -0.00003 -0.00009 0.00017 0.00011 0.00000 -0.00008 -0.00008 -0.00016 0.00011 -0.00001 0.00019 0.00007 -0.00008 0.00005 -0.00016 -0.00002 0.00014 0.00004 0.00004 -0.00005 0.00000 -0.00001 0.00005 0.00005 -0.00015 -0.00015 -0.00004 -0.00004 0.00009 0.00011 -0.00005 -0.00003 -0.00024 0.00003 -0.00014 0.00012 0.00017 -0.00010 0.00017 -0.00009 0.00008 -0.00002 0.00008 -0.00001 -0.00005 0.00005 -0.00007 0.00003 0.00005 -0.00003 0.00016 -0.00024 0.00003 0.00005 -0.00006 0.00002 -0.00013 -0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00004 0.00001 -0.00005 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00017 0.00023 0.00022 -0.00021 0.00009 -0.00018 0.00008 0.00003 0.00003 -0.00005 -0.00004 0.00005 -0.00001 -0.00004 0.00000 0.00004 -0.00004 -0.00005 0.00009 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00006 0.00000 0.00006 -0.00007 0.00002 0.00006 -0.00005 -0.00007 0.00013 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00143 0.00168 0.00167 0.00192 0.00127 0.00152 0.00048 0.00030 0.00041 0.00023 0.00043 0.00025 0.00006 0.00006 -0.00018 -0.00018 -0.00012 -0.00023 0.00012 0.00001 0.00103 0.00106 0.00121 0.00124 0.00011 0.00015 0.00008 0.00012 -0.00011 -0.00003 -0.00008 0.00000 0.00011 0.00003 0.00011 0.00003 0.00000 -0.00001 0.00011 0.00009 -0.00007 -0.00008 -0.00011 -0.00011 0.00007 0.00004 -0.00002 -0.00004 -0.00014 0.00002 -0.00006 0.00010 0.00009 -0.00008 0.00010 -0.00006 0.00006 0.00000 0.00007 0.00001 -0.00006 0.00000 -0.00003 0.00002 2.66592 2.39562 2.89244 2.90856 2.08832 2.08710 2.68329 2.67870 2.83645 2.68568 2.68843 2.66691 2.07039 2.67063 2.07246 2.66691 2.06785 2.66041 2.06942 2.65616 2.06707 2.65383 2.06697 2.67277 2.06991 2.67705 2.06997 2.07076 1.96025 1.91568 1.91938 1.84839 1.93632 1.88093 2.09700 2.11174 2.07425 2.07988 2.10855 2.09455 2.14323 2.06130 2.07865 2.11138 2.08469 2.08712 2.11417 2.09054 2.07840 2.10013 2.10163 2.08132 2.10391 2.05985 2.11943 2.06362 2.12407 2.09549 2.06073 2.12607 2.09639 2.07096 2.07001 2.14221 2.09647 2.09307 2.09365 2.09397 2.09513 2.09409 2.09323 2.09414 2.09581 -0.89248 2.27029 1.15880 -1.96163 -3.05796 0.10480 1.73621 -1.38413 -0.35467 2.80817 -2.39093 0.77191 -3.12292 0.01776 -0.00204 3.13864 3.12002 -0.00881 -0.00068 -3.12951 -3.10104 0.03992 0.01895 -3.12327 -3.14146 0.01492 0.00076 -3.12604 3.13929 -0.00157 -0.00291 3.13942 0.00138 3.14144 -3.13930 0.00076 0.00393 -3.13666 3.13285 -0.00775 0.00203 -3.13676 3.12900 -0.00979 0.00225 -3.13963 -3.14010 0.00121 3.14043 0.00208 0.00035 -3.13801 3.14013 -0.00470 -0.00244 3.13592 -0.00270 3.14048 3.13609 -0.00391 0.00057 3.14057 -3.14074 -0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.005512 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.811383e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 13 5 4 5 17 18 7 8 6 9 10 11 19 12 20 14 21 15 22 13 23 13 24 16 25 16 26 27 1.4107 1.2677 1.5305 1.5393 1.1051 1.1044 1.42 1.4175 1.5011 1.4212 1.4226 1.4112 1.0956 1.4132 1.0967 1.4113 1.0943 1.4078 1.0951 1.4056 1.0939 1.4044 1.0938 1.4144 1.0954 1.4166 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 17 3 3 7 2 2 3 5 5 9 4 4 11 4 4 12 6 6 14 6 6 15 7 7 13 8 8 13 1 1 11 9 9 16 10 10 16 14 14 15 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 17 18 17 18 18 7 8 8 3 6 6 9 10 10 11 19 19 12 20 20 14 21 21 15 22 22 13 23 23 13 24 24 11 12 12 16 25 25 16 26 26 15 27 27 112.3141 109.764 109.982 105.892 110.9304 107.7815 120.144 121.0042 118.8412 119.1667 120.8097 120.012 122.8006 118.1009 119.0985 120.975 119.4439 119.5811 121.1354 119.7821 119.0785 120.3285 120.4164 119.2497 120.5449 118.0222 121.4329 118.2402 121.7003 120.0594 118.0755 121.8137 120.1108 118.6604 118.6072 122.7322 120.1189 119.9235 119.9574 119.9758 120.0416 119.9826 119.9331 119.985 120.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 17 17 18 18 4 4 17 17 18 18 3 3 8 8 3 3 7 7 2 2 3 3 5 5 10 10 5 5 9 9 4 4 19 19 4 4 20 20 6 6 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 7 8 7 8 7 8 2 6 2 6 2 6 11 19 11 19 12 20 12 20 9 10 9 10 14 21 14 21 15 22 15 22 13 23 13 23 13 24 13 24 16 25 16 25 16 26 16 26 1 12 1 12 1 11 1 11 15 27 15 27 14 27 14 -51.2171 129.9818 66.2982 -112.5029 -175.2812 5.9177 99.4498 -79.3224 -20.3448 160.883 -137.0146 44.2132 -178.9336 1.0142 -0.1068 179.841 178.7705 -0.4919 -0.0459 -179.3083 -177.7354 2.2266 1.0163 -179.0217 -179.9991 0.8464 0.0393 -179.1153 179.8743 -0.0883 -0.1623 179.8752 0.0726 179.9894 -179.8751 0.0417 0.2252 -179.7167 179.4927 -0.4493 0.1202 -179.7189 179.2846 -0.5545 0.1252 -179.8898 -179.9136 0.0715 179.9418 0.1182 0.0236 -179.8 179.9115 -0.2648 -0.1456 179.6781 -0.1584 179.9362 179.6807 -0.2247 0.036 179.9412 -179.9491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.14760319999993 AuxInfo=1/0/N:16,14,15,9,10,7,8,11,12,3,4,6,13,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27FO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s1s11s12;s9;s10;s14s15;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.773640 0.000000 5.601002 2.380596 0.000000 4.099976 3.206731 1.501135 0.000000 6.329673 1.211692 1.523350 2.501489 0.000000 6.915642 2.369301 2.578183 3.385208 1.493350 0.000000 3.608296 3.237338 2.515464 1.406536 3.002229 4.033162 0.000000 3.609853 4.524439 2.518523 1.403368 3.644142 4.162318 2.433724 0.000000 6.447935 3.575134 3.035354 3.411503 2.529894 1.401478 4.229974 3.723434 0.000000 8.232126 2.874896 3.784238 4.733238 2.487416 1.403961 5.254360 5.564079 2.428498 0.000000 2.349777 4.555716 3.801415 2.432125 4.325091 5.180897 1.394605 2.816849 5.128867 6.421059 0.000000 2.347728 5.555666 3.805214 2.431145 4.799678 5.285933 2.815303 1.397646 4.718600 6.682395 2.457602 0.000000 1.334941 5.531771 4.266068 2.765036 5.036667 5.683311 2.394255 2.395697 5.305213 7.022363 1.399065 1.396990 0.000000 7.434938 4.749098 4.401445 4.765013 3.804751 2.422552 5.552482 4.896869 1.397414 2.797977 6.336336 5.767784 6.402600 0.000000 9.026728 4.250067 4.946127 5.784656 3.777766 2.425953 6.368812 6.406905 2.801967 1.396893 7.422731 7.459033 7.884582 2.424484 0.000000 8.673799 5.020065 5.194471 5.797143 4.290577 2.797748 6.493680 6.127983 2.423297 2.420489 7.386009 7.066723 7.615965 1.399205 1.398833 0.000000 6.045601 2.552783 1.115854 2.141337 2.155035 3.441156 2.857381 3.183114 4.096843 4.452250 4.153232 4.387133 4.737915 5.440673 5.711259 6.123650 0.000000 6.104700 3.214304 1.108433 2.172877 2.175913 2.701744 3.446851 2.627785 2.884259 3.864955 4.603806 4.023292 4.793783 4.108512 4.843973 4.942289 1.766243 0.000000 4.503146 2.603669 2.714780 2.166945 2.788282 3.990900 1.094276 3.422216 4.516308 5.016366 2.159579 3.909520 3.392861 5.837300 6.234634 6.581874 2.839617 3.794067 0.000000 4.493878 4.962354 2.731202 2.167442 3.930529 4.234645 3.422891 1.089548 3.653695 5.593237 3.906377 2.151882 3.385249 4.694847 6.319136 5.941592 3.408252 2.373129 4.323282 0.000000 5.497175 3.871793 2.752481 2.722022 2.758559 2.167349 3.647120 2.747924 1.090946 3.419534 4.393198 3.676069 4.371282 2.158270 3.892811 3.410338 3.865759 2.597264 4.175777 2.701310 0.000000 8.754919 2.619365 4.068788 5.141847 2.674118 2.162338 5.517533 6.151923 3.415279 1.092739 6.759724 7.294661 7.524281 3.890541 2.166537 3.414352 4.496191 4.293130 5.076521 6.253127 4.318149 0.000000 2.612756 5.020364 4.678938 3.423645 5.012955 5.903062 2.164747 3.906351 5.951238 7.039160 1.089535 3.442706 2.174190 7.120624 8.054675 8.090262 4.931286 5.570001 2.497293 4.995876 5.303385 7.286604 0.000000 2.609773 6.561452 4.683510 3.421604 5.724803 6.065610 3.904159 2.166592 5.319039 7.456740 3.442326 1.088896 2.171634 6.210246 8.114490 7.571122 5.275438 4.708865 4.998395 2.487049 4.232621 8.146963 4.339406 0.000000 7.391021 5.687438 5.060187 5.203263 4.684663 3.409392 6.025811 5.052185 2.157731 3.886855 6.628777 5.751809 6.479068 1.088920 3.410719 2.160186 6.138780 4.681920 6.462217 4.767108 2.482470 4.979359 7.439439 6.016047 0.000000 10.060445 4.934915 5.885402 6.795869 4.644492 3.412953 7.321454 7.473638 3.891006 2.157870 8.397146 8.534784 8.922798 3.411708 1.089044 2.161215 6.559214 5.796776 7.090884 7.383124 4.981828 2.494925 8.974772 9.201989 4.310402 0.000000 9.494531 6.088801 6.255634 6.816492 5.380332 3.887542 7.516349 7.046694 3.409947 3.407846 8.341899 7.920429 8.499910 2.160414 2.160264 1.089797 7.191774 5.943127 7.631168 6.803489 4.308279 4.315177 9.034375 8.339079 2.487275 2.489192 0.000000 1.1069507 0.2740262 0.2430967 -9.92135 -9.91880 -9.91827 -9.91796 -9.91792 -9.91683 -9.91634 -9.91592 -9.91539 -9.91409 -9.91163 -1.14016 -0.98818 -0.80351 -0.79773 -0.73147 -0.70196 -0.69954 -0.69197 -0.64721 -0.58131 -0.57733 -0.56095 -0.54816 -0.50869 -0.49663 -0.46898 -0.45253 -0.44100 -0.43014 -0.41480 -0.41264 -0.40692 -0.40338 -0.39344 -0.38919 -0.38251 -0.36764 -0.36064 -0.34005 -0.33669 -0.32941 -0.32291 -0.31546 -0.31022 -0.30551 -0.24525 -0.24382 -0.24189 -0.22437 -0.20330 -0.09000 -0.05318 -0.04744 -0.03882 -0.01486 0.06919 0.08324 0.09207 0.09407 0.10314 0.11698 0.12581 0.13015 0.13556 0.13870 0.14620 0.14982 0.15554 0.15950 0.16544 0.17923 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.28290 -18.76198 -9.99293 -9.99167 -9.92617 -9.92135 -9.91880 -9.91827 -9.91796 -9.91792 -9.91683 -9.91634 -9.91592 -9.91539 -9.91409 -9.91163 -1.14016 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2.466303 0.000000 1.410715 5.766254 4.337588 2.807220 5.130424 5.619410 2.417553 2.416098 5.460099 6.705972 1.405610 1.404353 0.000000 7.512225 4.867101 4.455330 4.791106 3.851556 2.457060 5.543750 4.958748 1.411274 2.825807 6.328858 5.822425 6.424423 0.000000 8.633724 4.233366 5.090434 5.677715 3.811731 2.457995 6.023573 6.372778 2.829443 1.407847 6.965043 7.275931 7.511923 2.450900 0.000000 8.449935 5.079971 5.309513 5.747821 4.338847 2.838658 6.287798 6.133593 2.448551 2.445778 7.104382 6.971086 7.389638 1.414378 1.416633 0.000000 6.196772 2.489746 1.105075 2.169691 2.126522 3.485911 2.900494 3.234930 4.079818 4.616750 4.216684 4.457312 4.813716 5.484282 5.892473 6.256131 0.000000 6.218984 3.235890 1.104420 2.171988 2.191731 2.835246 3.463414 2.646565 2.831994 4.196671 4.634633 4.057521 4.832993 4.176099 5.197348 5.190966 1.785040 0.000000 4.590216 2.795907 2.752114 2.178571 2.829206 3.862491 1.095609 3.435580 4.601568 4.639112 2.172216 3.929002 3.413301 5.816084 5.845123 6.352736 2.876325 3.815884 0.000000 4.585838 5.097132 2.774087 2.180915 4.004860 4.328657 3.439269 1.096709 3.724263 5.733522 3.926900 2.169449 3.409779 4.797797 6.481373 6.090531 3.457044 2.393915 4.345083 0.000000 6.108423 4.063995 2.682635 2.941669 2.806490 2.189050 4.033002 2.966698 1.094254 3.448881 4.897292 4.059748 4.875006 2.167538 3.923576 3.434642 3.749573 2.245569 4.526428 2.699880 0.000000 8.316418 2.458477 4.202417 4.983400 2.668218 2.164953 5.081981 6.078247 3.433009 1.095088 6.221430 7.069552 7.097538 3.920593 2.188438 3.448293 4.683525 4.662627 4.560861 6.379207 4.341001 0.000000 2.646189 5.271991 4.749516 3.463490 5.099383 5.775826 2.193287 3.923877 6.102956 6.548569 1.093862 3.447966 2.170847 7.102540 7.488957 7.739806 5.005712 5.611514 2.526993 5.020482 5.850517 6.629524 0.000000 2.644745 6.774714 4.760887 3.464821 5.831043 6.094782 3.926976 2.196224 5.471352 7.360761 3.448478 1.093810 2.170222 6.295666 7.992231 7.524399 5.358516 4.760379 5.022567 2.523025 4.587043 7.985523 4.335946 0.000000 7.631767 5.837812 5.089789 5.277629 4.738324 3.448562 6.125016 5.152995 2.175724 3.921153 6.769330 5.899645 6.641995 1.095356 3.443452 2.178880 6.147406 4.657316 6.548544 4.848276 2.492380 5.015923 7.592374 6.187408 0.000000 9.508891 4.883859 6.055175 6.658541 4.681154 3.449963 6.883961 7.416025 3.924826 2.173930 7.801664 8.283174 8.428691 3.443296 1.095384 2.181204 6.784600 6.218535 6.596178 7.563355 5.018944 2.527354 8.227584 9.017700 4.348196 0.000000 9.210692 6.151402 6.380044 6.764050 5.434572 3.934460 7.290655 7.048743 3.440685 3.438640 8.020924 7.803701 8.234105 2.179547 2.182619 1.095803 7.339350 6.208963 7.381647 6.962936 4.336658 4.357582 8.629049 8.272341 2.509005 2.513293 0.000000 0.9511198 0.2789116 0.2500634 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6376 LenP2D= 21540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.73D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -713.990837793991 -714.025779241309 -0.034941447318 -714.170501456766 -0.144722215457 -714.200432232570 -0.029930775804 -714.232411534065 -0.031979301496 -714.234917576782 -0.002506042717 -714.235206195528 -0.000288618746 -714.235230600602 -0.000024405074 -714.235233591882 -0.000002991280 -714.235373199632 -0.000139607749 -714.235373343585 -0.000000143953 -714.235373420310 -0.000000076725 -714.235373570353 -0.000000150043 -714.235373585037 -0.000000014684 -714.235373585812 -0.000000000776 -714.235373585834 -0.000000000022 -714.235373585867 -0.000000000033 -714.235373586 17 7.115356787059e+02 -3.628290339280e+03 1.222006781960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.75653158e-01 -7.28496464e-01 5.94138720e-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 27 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.045200631 0.018719124 0.033873966 0.008272874 0.045207211 -0.063917525 -0.002469508 -0.019404023 -0.010328032 -0.002018632 -0.003592309 -0.000514426 -0.010010310 -0.041313807 0.049728577 0.006146027 0.001169128 -0.005864660 -0.003000975 0.003819853 -0.007828442 -0.001839694 -0.002967570 0.002108122 0.006499391 -0.006394975 0.006863973 -0.003329553 0.004515181 -0.009606059 0.002180336 0.003313201 -0.001285875 0.000290379 -0.003351546 0.003562644 -0.028460961 -0.011391741 -0.021460931 0.001670678 -0.001490413 0.009838513 -0.007624131 0.003123527 -0.005915718 -0.009003474 0.001342438 0.007528593 -0.003510132 0.005695420 0.001869215 0.001562108 0.003624460 0.002410817 -0.000304029 0.000087751 -0.000588722 -0.002719913 -0.003463483 0.000337093 0.001982905 -0.000504343 0.000872412 0.001169621 -0.000055941 -0.001772374 0.003174277 0.001981372 0.001488714 0.003020189 0.000233137 0.003329437 0.000319918 -0.000446875 0.004460900 -0.003932734 0.001049632 -0.001655709 -0.003265288 0.000495590 0.002465496 0.063917525 0.014458159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -714.249353350434 -714.249555976304 -0.000202625870 -714.249556006079 -0.000000029775 -714.249556610643 -0.000000604565 -714.249633528857 -0.000076918214 -714.249633605168 -0.000000076311 -714.249633776476 -0.000000171308 -714.249633966478 -0.000000190001 -714.249633994396 -0.000000027919 -714.249633995121 -0.000000000724 -714.249633995179 -0.000000000058 -714.249633995168 0.000000000010 -714.249633995 12 7.106568031754e+02 -3.604451591059e+03 1.210652027486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.274422 -18.760870 -9.997654 -9.994200 -9.934313 -9.930061 -9.927341 -9.926980 -9.925893 -9.925045 -9.923826 -9.923537 -9.922081 -9.920912 -9.919997 -9.919022 -1.102255 -0.955806 -0.799673 -0.793179 -0.729068 -0.700328 -0.696886 -0.691432 -0.648993 -0.582444 -0.574722 -0.560719 -0.545170 -0.508012 -0.487987 -0.468781 -0.446523 -0.438954 -0.424899 -0.413076 -0.408144 -0.404156 -0.393087 -0.392770 -0.389187 -0.375497 -0.365265 -0.357443 -0.339001 -0.336654 -0.328567 -0.317118 -0.315292 -0.311938 -0.306391 -0.245689 -0.244604 -0.241626 -0.227690 -0.206848 -0.104908 -0.056982 -0.053290 -0.044905 -0.015414 0.043946 0.073716 0.084074 0.089428 0.100820 0.104575 0.118623 0.121987 0.132876 0.135077 0.141106 0.147801 0.150701 0.157097 0.161280 0.180911 0.188927 0.196422 0.207401 0.213770 0.217433 0.245289 0.252198 0.261138 0.266775 0.277955 0.284346 0.292683 0.297089 0.305353 0.313515 0.323597 0.324267 0.329842 0.342357 0.343011 0.346746 0.358013 0.363027 0.364103 0.369962 0.378865 0.383859 0.387384 0.394128 0.400534 0.402998 0.410452 0.418689 0.420165 0.429707 0.447144 0.456212 0.474274 0.475938 0.492538 0.509833 0.518791 0.530040 0.533282 0.558742 0.582305 0.605699 0.609280 0.615059 0.624040 0.638673 0.653225 0.668007 0.696574 0.718230 0.730847 0.766772 0.785073 0.798177 0.847956 0.882083 0.888251 0.891359 0.897229 0.904584 0.927763 0.952150 0.956565 0.970330 0.976170 0.988236 1.012775 1.031691 1.062659 1.085921 1.105619 1.124659 1.137370 1.177409 1.188244 1.216297 1.257055 1.299591 1.356606 1.377379 1.454279 1.479556 1.693547 1.927959 22.247374 22.337924 22.483866 22.499384 22.539553 22.556035 22.579601 22.606649 22.651409 22.658075 22.669159 22.678853 22.757407 22.763808 41.546288 52.989171 37.167976 29.116948 15.956078 15.957705 15.956216 15.953595 15.954265 15.956066 15.955036 15.954655 15.955553 15.954543 15.955670 15.954705 15.954436 15.954679 3.672042 2.613914 1.539043 1.512290 1.608752 1.670762 1.616067 1.624532 1.754316 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0.00028 -0.00386 -0.07537 -0.00121 -0.00369 0.06503 -0.00112 0.04220 -0.00111 -0.03434 -0.00492 0.00088 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13099 0.86133 1.02562 0.91683 1.24205 1.35934 1.31490 0.42632 0.47539 0.45374 1.13254 0.85914 0.97595 0.86916 1.22282 1.08451 1.05580 0.42138 0.35824 0.24146 1.17421 0.81410 0.72015 0.72708 0.87344 0.89195 0.93701 0.13094 0.16925 0.24515 1.17440 0.81405 0.75473 0.39086 0.82918 0.87519 0.87340 0.04381 -0.14772 -0.12389 1.17467 0.81375 0.79280 0.37674 0.84430 0.76569 0.83600 0.09045 0.11797 0.05977 1.17437 0.81387 0.75472 0.46652 0.86823 0.83897 0.89570 0.00595 0.05660 -0.17956 1.17438 0.81404 0.75206 0.56381 0.83606 0.87304 0.90382 0.11852 0.10474 0.20875 1.17440 0.81407 0.75189 0.55259 0.84480 0.88846 0.87678 0.18700 0.21279 0.10609 1.17440 0.81394 0.75490 0.57219 0.88271 0.82370 0.89860 0.13574 0.22613 0.06109 1.17441 0.81401 0.75624 0.55701 0.85867 0.80618 0.93734 0.08638 0.16634 0.19425 1.17435 0.81413 0.75092 0.54635 0.85815 0.90098 0.87077 0.16891 0.18913 0.08399 1.17435 0.81414 0.75041 0.54252 0.85199 0.86925 0.90919 0.15222 0.10876 0.19354 1.17454 0.81399 0.78161 0.33097 0.75399 0.88136 0.84662 0.10032 0.00332 0.00062 1.17441 0.81412 0.75501 0.52617 0.86441 0.82245 0.92039 0.04625 0.14960 0.17011 1.17441 0.81414 0.75512 0.53351 0.88249 0.82942 0.89448 0.14486 0.20422 -0.00321 1.17445 0.81413 0.75968 0.53377 0.87710 0.80875 0.90516 0.15081 0.14004 0.05912 0.50564 0.23186 0.51115 0.26305 0.51263 0.22209 0.51586 0.24845 0.51769 0.24264 0.50973 0.21184 0.50937 0.23391 0.50974 0.23441 0.51537 0.25282 0.51517 0.25004 0.51518 0.24998 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 F O C C C C C C C C C C C C C C H H H H H H H H H H H -0.206501 -0.221010 -0.683287 0.515996 0.127858 0.304630 -0.349238 -0.408867 -0.343397 -0.350827 -0.357682 -0.366360 0.312664 -0.242902 -0.229446 -0.223014 0.262502 0.225805 0.265281 0.235687 0.239670 0.278430 0.256721 0.255854 0.231807 0.234788 0.234838 0.00000 -9.49016242e-01 -5.96306145e-01 7.83103252e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4122 -1.5157 1.9904 3.4753 -91.7309 -86.5080 -98.0887 -5.0317 -8.9078 -5.2343 0.3783 5.6012 -5.9795 -5.0317 -8.9078 -5.2343 -49.1064 17.8021 55.1233 15.6317 31.0722 -3.5389 6.5342 -4.7308 0.8788 -9.5352 -4061.6460 -526.1434 -1179.4930 -87.2442 -400.6985 89.7135 -13.2809 -293.8317 -22.1100 -736.4589 -839.1460 -252.7591 -68.5841 -74.5669 -4.9326 0 -714.249634 7.78E-9 2.217E-5 0.2812846,4.1643635,-4.4456481,-3.740956,-6.62271,-3.8915574 C01 [X(C14H11F1O1)] -0.9490162 -0.5963061 0.7831033 @ -0.000007794 0.000000884 0.000002665 0.000005511 -0.000022440 0.000038519 -0.000110888 0.000026480 -0.000053894 0.000041393 0.000067714 0.000030894 0.000036575 0.000011930 0.000002220 0.000031374 -0.000021852 -0.000014026 -0.000017264 -0.000016882 -0.000004851 -0.000006161 -0.000028188 0.000002898 -0.000001247 0.000014791 -0.000011514 -0.000020614 0.000005130 0.000012497 0.000027200 0.000022517 0.000030857 0.000021889 0.000011718 0.000029702 -0.000031874 0.000002736 -0.000020865 -0.000005771 -0.000001290 -0.000005840 0.000007805 -0.000011981 -0.000021777 0.000003502 -0.000004459 -0.000001196 0.000016208 -0.000025914 0.000010665 0.000027021 -0.000019906 0.000006380 0.000000930 -0.000004050 0.000002446 -0.000002685 0.000010491 -0.000001904 0.000001637 -0.000002320 0.000000169 0.000004316 -0.000007596 -0.000008620 -0.000007321 -0.000003342 0.000003402 -0.000007413 0.000007038 -0.000000448 -0.000005584 -0.000001398 -0.000009658 0.000001937 -0.000006548 -0.000007250 -0.000002682 -0.000003261 -0.000011471 203.14760319999993 AuxInfo=1/0/N:16,14,15,9,10,7,8,11,12,3,4,6,13,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27FO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s1s11s12;s9;s10;s14s15;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000236329 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H11FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.14760319999993 0 1 AuxInfo=1/0/N:16,14,15,9,10,7,8,11,12,3,4,6,13,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27FO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s1s11s12;s9;s10;s14s15;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1644.inp" -scrdir="/scratch/" chk=000236329-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 000236329 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000230 0.000064 0.082036 0.033194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.928210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.8931355841 182 428 182 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 203.14760319999993 AuxInfo=1/0/N:16,14,15,9,10,7,8,11,12,3,4,6,13,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27FO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s1s11s12;s9;s10;s14s15;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.089384 0.000000 5.748279 2.424557 0.000000 4.217935 3.353018 1.530530 0.000000 6.498670 1.267723 1.539269 2.549678 0.000000 6.909607 2.410310 2.633226 3.354997 1.501055 0.000000 3.703833 3.434463 2.557652 1.419968 3.056612 3.927211 0.000000 3.702964 4.687198 2.566488 1.417495 3.717798 4.185344 2.442844 0.000000 6.682902 3.706744 3.044088 3.480209 2.565993 1.421212 4.328549 3.817895 0.000000 7.922462 2.825726 3.917434 4.626579 2.507753 1.422649 4.928907 5.532632 2.451594 0.000000 2.422382 4.786071 3.861966 2.463861 4.402107 5.071362 1.411245 2.830240 5.266942 6.016688 0.000000 2.420634 5.762618 3.870517 2.465381 4.891880 5.279415 2.833397 1.413228 4.856004 6.528774 2.466303 0.000000 1.410715 5.766254 4.337588 2.807220 5.130424 5.619410 2.417554 2.416098 5.460098 6.705972 1.405610 1.404352 0.000000 7.512225 4.867100 4.455330 4.791105 3.851555 2.457060 5.543750 4.958748 1.411274 2.825807 6.328858 5.822425 6.424422 0.000000 8.633723 4.233365 5.090434 5.677714 3.811731 2.457994 6.023573 6.372778 2.829443 1.407847 6.965043 7.275931 7.511922 2.450900 0.000000 8.449934 5.079970 5.309513 5.747820 4.338847 2.838657 6.287798 6.133593 2.448551 2.445778 7.104382 6.971086 7.389638 1.414378 1.416633 0.000000 6.196772 2.489746 1.105075 2.169691 2.126522 3.485912 2.900493 3.234931 4.079818 4.616750 4.216684 4.457312 4.813716 5.484282 5.892472 6.256131 0.000000 6.218984 3.235890 1.104420 2.171988 2.191731 2.835246 3.463413 2.646565 2.831993 4.196671 4.634633 4.057521 4.832993 4.176098 5.197348 5.190966 1.785039 0.000000 4.590216 2.795907 2.752115 2.178572 2.829206 3.862492 1.095609 3.435580 4.601568 4.639112 2.172216 3.929002 3.413301 5.816084 5.845123 6.352736 2.876325 3.815884 0.000000 4.585839 5.097132 2.774087 2.180915 4.004860 4.328658 3.439270 1.096709 3.724263 5.733522 3.926901 2.169450 3.409779 4.797796 6.481373 6.090531 3.457044 2.393915 4.345084 0.000000 6.108423 4.063995 2.682636 2.941669 2.806490 2.189050 4.033002 2.966698 1.094253 3.448881 4.897292 4.059749 4.875007 2.167537 3.923575 3.434642 3.749574 2.245569 4.526428 2.699880 0.000000 8.316418 2.458476 4.202417 4.983399 2.668218 2.164952 5.081980 6.078247 3.433009 1.095088 6.221429 7.069552 7.097537 3.920593 2.188438 3.448293 4.683525 4.662627 4.560861 6.379207 4.341000 0.000000 2.646189 5.271991 4.749516 3.463489 5.099383 5.775826 2.193287 3.923877 6.102956 6.548569 1.093862 3.447965 2.170847 7.102540 7.488957 7.739805 5.005712 5.611513 2.526993 5.020483 5.850517 6.629524 0.000000 2.644745 6.774714 4.760887 3.464821 5.831043 6.094782 3.926976 2.196224 5.471352 7.360760 3.448478 1.093810 2.170223 6.295665 7.992230 7.524398 5.358516 4.760379 5.022568 2.523025 4.587044 7.985523 4.335946 0.000000 7.631767 5.837812 5.089790 5.277629 4.738324 3.448563 6.125017 5.152995 2.175724 3.921154 6.769331 5.899645 6.641996 1.095356 3.443452 2.178880 6.147406 4.657316 6.548545 4.848276 2.492380 5.015924 7.592374 6.187408 0.000000 9.508890 4.883859 6.055175 6.658541 4.681154 3.449962 6.883961 7.416025 3.924825 2.173930 7.801664 8.283174 8.428690 3.443296 1.095384 2.181204 6.784600 6.218535 6.596178 7.563355 5.018943 2.527354 8.227584 9.017699 4.348196 0.000000 9.210691 6.151402 6.380044 6.764050 5.434572 3.934460 7.290654 7.048743 3.440685 3.438640 8.020923 7.803700 8.234105 2.179547 2.182619 1.095803 7.339350 6.208963 7.381647 6.962936 4.336657 4.357582 8.629048 8.272340 2.509005 2.513293 0.000000 C14H11FO 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 0 203.14760319999993 AuxInfo=1/0/N:16,14,15,9,10,7,8,11,12,3,4,6,13,5,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:27FO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s5;s4;s4;s6;s6;s7;s8;s1s11s12;s9;s10;s14s15;s3;s3;s7;s8;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9511198 0.2789116 0.2500634 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= 7021 NPrTT= 36415 LenC2= 6376 LenP2D= 21540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.73D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -714.017900604345 -714.019533453277 -0.001632848931 -714.169080205511 -0.149546752234 -714.175715763294 -0.006635557783 -714.245317551387 -0.069601788093 -714.249130773989 -0.003813222602 -714.249596810216 -0.000466036227 -714.249668065557 -0.000071255340 -714.249673978159 -0.000005912603 -714.249680056427 -0.000006078267 -714.249680252701 -0.000000196274 -714.249680387537 -0.000000134836 -714.249680630067 -0.000000242530 -714.249680666698 -0.000000036631 -714.249680669237 -0.000000002540 -714.249680669300 -0.000000000063 -714.249680669318 -0.000000000019 -714.249680669306 0.000000000013 -714.249680669 18 7.106566033214e+02 -3.604451611519e+03 1.210652191944e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741773. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.40D-15 1.19D-09 XBig12= 3.75D+02 9.86D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.40D-15 1.19D-09 XBig12= 1.03D+02 1.77D+00. 81 vectors produced by pass 2 Test12= 8.40D-15 1.19D-09 XBig12= 4.47D-01 6.34D-02. 81 vectors produced by pass 3 Test12= 8.40D-15 1.19D-09 XBig12= 1.81D-04 1.34D-03. 65 vectors produced by pass 4 Test12= 8.40D-15 1.19D-09 XBig12= 3.79D-08 1.46D-05. 7 vectors produced by pass 5 Test12= 8.40D-15 1.19D-09 XBig12= 4.14D-12 2.68D-07. 3 vectors produced by pass 6 Test12= 8.40D-15 1.19D-09 XBig12= 1.35D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 399 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.919 0.791 149.046 -8.587 -17.029 115.961 286.300 13.215 336.466 -18.031 -61.449 237.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1453.300S 2017-12-16T08:21:23.000+01:00 -24.27442 -18.76087 -9.99764 -9.99420 -9.93432 -9.93005 -9.92734 -9.92698 -9.92590 -9.92505 -9.92382 -9.92354 -9.92208 -9.92093 -9.91999 -9.91902 -1.10225 -0.95580 -0.79970 -0.79318 -0.72907 -0.70032 -0.69688 -0.69143 -0.64899 -0.58244 -0.57472 -0.56072 -0.54517 -0.50802 -0.48802 -0.46878 -0.44652 -0.43896 -0.42489 -0.41307 -0.40814 -0.40415 -0.39308 -0.39277 -0.38918 -0.37549 -0.36526 -0.35744 -0.33900 -0.33665 -0.32856 -0.31712 -0.31529 -0.31194 -0.30639 -0.24569 -0.24460 -0.24162 -0.22769 -0.20685 -0.10490 -0.05698 -0.05329 -0.04491 -0.01541 0.04392 0.07371 0.08407 0.08943 0.10081 0.10457 0.11862 0.12199 0.13288 0.13508 0.14111 0.14780 0.15070 0.15709 0.16128 0.18091 0.18892 0.19642 0.20741 0.21377 0.21743 0.24529 0.25225 0.26114 0.26681 0.27800 0.28436 0.29269 0.29711 0.30535 0.31352 0.32359 0.32428 0.32985 0.34233 0.34301 0.34674 0.35799 0.36299 0.36409 0.36995 0.37889 0.38388 0.38738 0.39415 0.40050 0.40298 0.41039 0.41867 0.42017 0.42970 0.44714 0.45620 0.47428 0.47594 0.49251 0.50984 0.51880 0.53004 0.53327 0.55873 0.58231 0.60570 0.60927 0.61505 0.62404 0.63867 0.65324 0.66801 0.69658 0.71825 0.73086 0.76677 0.78507 0.79816 0.84797 0.88213 0.88825 0.89135 0.89723 0.90459 0.92777 0.95215 0.95658 0.97037 0.97620 0.98823 1.01280 1.03172 1.06269 1.08594 1.10561 1.12467 1.13738 1.17741 1.18825 1.21631 1.25706 1.29960 1.35662 1.37737 1.45427 1.47956 1.69354 1.92794 22.24737 22.33792 22.48387 22.49939 22.53956 22.55603 22.57961 22.60665 22.65141 22.65808 22.66916 22.67885 22.75740 22.76381 41.54629 52.98917 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 F O C C C C C C C C C C C C C C H H H H H H H H H H H -0.206504 -0.221020 -0.683261 0.516032 0.127911 0.304760 -0.349511 -0.408875 -0.343444 -0.350870 -0.357643 -0.366356 0.312739 -0.242927 -0.229446 -0.223026 0.262492 0.225782 0.265333 0.235700 0.239665 0.278465 0.256703 0.255850 0.231821 0.234790 0.234840 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O C C C C C C C C C C C C C C -0.206504 -0.221020 -0.194987 0.516032 0.127911 0.304760 -0.084177 -0.173175 -0.103779 -0.072405 -0.100939 -0.110506 0.312739 -0.011106 0.005344 0.011814 0.00000 7.69561906e-01 -8.98281337e-01 6.85803798e-01 1.73918708e+02 7.90937352e-01 1.49046374e+02 -8.58664616e+00 -1.70292421e+01 1.15961085e+02 -6.4401 -0.0003 0.0006 0.0008 10.0235 14.8038 18.8235 29.9718 49.4304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7016 29.8659 49.2299 84.9224 130.7694 152.3660 206.6174 273.9046 315.5418 375.5303 394.0539 399.4566 411.8387 415.1196 452.2178 475.2557 509.1831 572.6636 613.5743 630.6784 662.9029 693.9663 701.1144 738.8617 747.4014 798.8347 817.5578 824.6386 851.2343 855.7471 929.2260 943.2908 947.1985 965.6070 988.8833 991.1550 1006.1552 1011.4243 1015.6033 1040.5752 1086.2225 1101.3938 1153.6222 1156.1051 1174.7457 1188.6651 1195.6376 1204.5938 1272.1893 1282.8616 1299.4712 1318.2130 1381.8640 1388.2095 1408.3795 1435.6772 1460.3770 1480.1515 1494.3907 1562.6488 1595.0949 1602.4405 1609.6133 1613.6835 3008.9725 3068.6038 3125.1923 3130.0884 3140.9998 3143.1428 3152.9978 3162.3263 3171.6700 3173.3334 3176.0977 5.7195 4.3419 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