Gaussian 09 GINC-KIMIK2021 CBGUSER 000245498 EM64L-G09RevD.01 1-Feb-2018 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 248.16340639999987 0 1 AuxInfo=1/0/N:19,17,13,5,12,10,11,18,8,6,16,9,7,15,14,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30FFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32208.inp" -scrdir="/scratch/" chk=000245498.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 000245498 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 19 19 16 14 12 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 18.9984033 15.9949146 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 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 1 0 2 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 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 R31 R32 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 16 17 18 19 19 19 15 16 18 14 18 27 6 8 20 21 7 10 9 11 9 12 13 14 22 15 23 16 24 17 25 15 17 26 19 28 29 30 1.3384 1.3346 1.2136 1.4261 1.4161 1.0224 1.5112 1.5102 1.1081 1.1081 1.4298 1.3821 1.4663 1.3873 1.4327 1.384 1.3882 1.4148 1.0973 1.4005 1.089 1.4068 1.0872 1.4055 1.0887 1.4149 1.3943 1.0888 1.5029 1.0985 1.1042 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 14 14 18 6 6 6 8 8 20 5 5 7 6 6 9 5 5 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 4 4 10 1 1 11 2 2 12 13 13 16 3 3 4 18 18 18 28 28 29 4 4 4 5 5 5 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 17 17 17 18 18 18 19 19 19 19 19 19 18 27 27 8 20 21 20 21 21 7 10 10 9 11 11 9 12 12 8 13 13 14 22 22 15 23 23 16 24 24 17 25 25 10 15 15 11 14 14 12 17 17 16 26 26 4 19 19 28 29 30 29 30 30 125.8469 116.1353 118.0178 103.0355 111.8372 111.837 111.9983 111.9984 106.2804 110.1009 128.2091 121.6899 108.5156 120.3213 131.1632 110.2631 128.7157 121.0212 108.085 131.0124 120.9026 119.0144 120.8603 120.1253 117.3366 121.6159 121.0475 116.3208 122.1258 121.5534 118.9475 120.9598 120.0927 122.0552 119.8324 118.1124 116.9098 119.5648 123.5254 117.6383 118.2227 124.139 118.6689 120.2108 121.1203 122.7451 123.9175 113.3374 112.6884 109.6401 112.6872 106.718 108.0482 106.7179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 18 18 27 27 14 14 27 27 8 8 20 20 21 21 6 6 20 20 21 21 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 4 4 10 10 2 2 12 12 3 3 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 14 14 14 14 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 19 10 15 10 15 3 19 3 19 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 14 22 14 22 8 13 8 13 15 23 15 23 7 13 7 13 16 24 16 24 17 25 17 25 4 15 4 15 1 14 1 14 2 17 2 17 16 26 16 26 1 11 1 11 13 26 13 26 28 29 30 28 29 30 0.0191 -179.9817 -179.9843 0.0149 -0.0045 179.9963 179.999 -0.0002 -0.0003 179.9998 -120.4634 59.5366 120.4629 -59.5371 0.0002 -179.9999 120.3529 -59.6472 -120.3524 59.6475 0.0002 -179.9998 -179.9998 0.0002 179.9998 0.001 -0.0002 -179.999 -0.0001 179.9999 179.9999 -0.0002 0.0001 179.9996 -179.9998 -0.0003 -0.0001 179.9999 -180.0 0.0001 -179.9999 0.0 -0.0001 179.9998 -180.0 0.0 0.0 180.0 179.999 -0.0002 -0.0022 179.9986 179.9995 -0.0006 0.0 179.9999 179.9999 0.0 0.0 -179.9999 0.0 -179.9999 180.0 0.0002 0.0013 -179.9986 -179.9995 0.0006 -179.9999 0.0 0.0 179.9999 118.7099 0.0084 -118.6922 -61.2909 -179.9925 61.3069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 7989 LenP2D= 26427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.98D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00728 0.00898 0.01029 0.01338 0.01347 0.01414 0.01478 0.01511 0.01575 0.01704 0.01737 0.01820 0.01953 0.01993 0.02055 0.02090 0.02094 0.02130 0.02140 0.02164 0.02167 0.02177 0.02189 0.04880 0.07108 0.07171 0.07479 0.08525 0.09316 0.13843 0.15494 0.16000 0.16000 0.16000 0.16000 0.16006 0.16022 0.16098 0.19259 0.22462 0.23131 0.23445 0.23751 0.24165 0.24430 0.24710 0.24801 0.25000 0.25000 0.25183 0.25231 0.30239 0.30549 0.31614 0.32797 0.32802 0.33215 0.33692 0.33853 0.33916 0.34901 0.34948 0.34996 0.35104 0.35396 0.36000 0.36254 0.38805 0.39011 0.41530 0.41833 0.42298 0.43078 0.43951 0.44025 0.45491 0.46476 0.46843 0.47714 0.48052 0.50961 0.55346 0.57698 0.92791 RFO step: Lambda=-1.14729987D-06. 1 2 0.00042067 0.00000019 0.00000024 0.00000013 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 R31 R32 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 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.68990 2.66839 2.39206 2.67551 2.64382 1.93501 2.88057 2.87901 2.09250 2.09250 2.69912 2.65283 2.78142 2.67143 2.70316 2.65497 2.67049 2.68907 2.06228 2.63781 2.06627 2.66209 2.06742 2.67011 2.06928 2.68742 2.66124 2.06675 2.88720 2.08949 2.07680 2.08949 2.23432 2.00384 2.04503 1.79699 1.95251 1.95252 1.95257 1.95257 1.85913 1.91552 2.24055 2.12712 1.90102 2.09688 2.28528 1.92074 2.25398 2.10846 1.89051 2.28835 2.10433 2.07243 2.14057 2.07018 2.04001 2.14954 2.09363 2.04235 2.14396 2.09688 2.08095 2.11428 2.08795 2.18274 2.04390 2.05654 2.07874 2.03105 2.17339 2.06138 2.06185 2.15995 2.07032 2.12577 2.08709 2.15227 2.14741 1.98350 1.94105 1.89526 1.94104 1.89982 1.88611 1.89981 0.00001 -3.14157 3.14156 -0.00002 -0.00001 3.14158 -3.14156 0.00002 0.00002 -3.14158 -2.09938 1.04221 2.09942 -1.04217 -0.00002 3.14157 2.09934 -1.04226 -2.09939 1.04220 -0.00001 -3.14158 3.14158 0.00001 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14157 -0.00002 -0.00001 3.14157 -3.14158 0.00000 0.00001 -3.14158 -3.14157 0.00002 -3.14159 0.00000 0.00000 3.14159 3.14157 -0.00001 -0.00001 3.14159 -3.14159 0.00000 0.00001 3.14159 3.14157 0.00000 -0.00001 -3.14158 3.14159 -0.00001 0.00000 3.14158 0.00000 -3.14159 3.14159 0.00000 0.00002 3.14159 -3.14157 0.00000 -3.14159 0.00000 0.00001 -3.14159 2.09020 0.00013 -2.08992 -1.05138 -3.14145 1.05169 0.00013 -0.00021 -0.00050 0.00008 0.00009 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00011 -0.00007 0.00006 0.00006 0.00010 0.00010 -0.00002 0.00014 -0.00001 0.00014 -0.00001 0.00018 -0.00003 0.00014 0.00004 -0.00010 0.00000 -0.00001 -0.00010 0.00003 0.00008 0.00003 -0.00001 -0.00009 0.00010 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00002 0.00006 0.00002 -0.00007 -0.00006 -0.00004 0.00010 0.00001 -0.00007 0.00006 -0.00005 -0.00003 0.00008 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00005 0.00010 -0.00006 -0.00003 -0.00014 0.00007 0.00007 0.00001 -0.00005 0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00002 0.00014 0.00001 0.00014 -0.00009 -0.00012 -0.00009 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 0.00000 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 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-0.00014 0.00013 0.00000 -0.00009 -0.00016 0.00025 0.00016 -0.00015 0.00016 -0.00007 -0.00005 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00004 -0.00055 -0.00061 0.00024 0.00035 -0.00003 -0.00005 0.00010 0.00009 0.00009 0.00038 -0.00015 0.00014 0.00006 0.00026 0.00013 -0.00004 0.00028 -0.00002 0.00035 0.00002 0.00048 -0.00002 0.00027 0.00014 -0.00019 0.00004 0.00002 -0.00028 0.00010 0.00028 0.00010 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00005 0.00038 -0.00038 -0.00004 0.00030 2.69010 2.66790 2.39140 2.67575 2.64400 1.93498 2.88049 2.87902 2.09258 2.09258 2.69938 2.65260 2.78161 2.67155 2.70340 2.65516 2.67033 2.68942 2.06228 2.63812 2.06618 2.66248 2.06727 2.67044 2.06937 2.68712 2.66118 2.06667 2.88672 2.08954 2.07704 2.08954 2.23411 2.00324 2.04584 1.79690 1.95249 1.95250 1.95278 1.95279 1.85886 1.91562 2.24031 2.12725 1.90101 2.09684 2.28533 1.92094 2.25406 2.10818 1.89030 2.28814 2.10475 2.07246 2.14012 2.07060 2.03971 2.14925 2.09423 2.04221 2.14374 2.09724 2.08083 2.11399 2.08837 2.18315 2.04374 2.05630 2.07804 2.03134 2.17380 2.06138 2.06154 2.16027 2.07013 2.12597 2.08708 2.15211 2.14738 1.98370 1.94210 1.89516 1.94209 1.89908 1.88551 1.89907 -0.00001 -3.14159 3.14156 -0.00002 -0.00005 -3.14157 3.14156 0.00005 0.00001 -3.14158 -2.09957 1.04202 2.09961 -1.04198 -0.00002 3.14157 2.09937 -1.04223 -2.09942 1.04217 0.00000 -3.14158 3.14159 0.00001 3.14158 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14157 -0.00002 -0.00001 3.14157 -3.14158 0.00000 0.00002 -3.14158 -3.14157 0.00002 -3.14159 0.00000 0.00000 3.14159 3.14157 -0.00001 -0.00001 3.14159 -3.14158 0.00000 0.00000 3.14158 3.14158 0.00000 0.00000 -3.14158 -3.14159 -0.00001 0.00000 3.14158 0.00000 -3.14159 3.14159 0.00000 0.00001 3.14159 -3.14157 0.00001 -3.14159 0.00000 0.00001 -3.14159 2.08991 0.00018 -2.08953 -1.05176 -3.14149 1.05198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000501 0.000065 0.002550 0.000421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.083149e-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 R31 R32 1 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 16 17 18 19 19 19 15 16 18 14 18 27 6 8 20 21 7 10 9 11 9 12 13 14 22 15 23 16 24 17 25 15 17 26 19 28 29 30 1.4234 1.4121 1.2658 1.4158 1.3991 1.024 1.5243 1.5235 1.1073 1.1073 1.4283 1.4038 1.4719 1.4137 1.4304 1.4049 1.4132 1.423 1.0913 1.3959 1.0934 1.4087 1.094 1.413 1.095 1.4221 1.4083 1.0937 1.5278 1.1057 1.099 1.1057 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A50 A51 A52 A53 A54 14 14 18 6 6 6 8 8 20 5 5 7 6 6 9 5 5 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 4 4 10 1 1 11 2 2 12 13 13 16 3 3 4 18 18 18 28 28 29 4 4 4 5 5 5 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 17 17 17 18 18 18 19 19 19 19 19 19 18 27 27 8 20 21 20 21 21 7 10 10 9 11 11 9 12 12 8 13 13 14 22 22 15 23 23 16 24 24 17 25 25 10 15 15 11 14 14 12 17 17 16 26 26 4 19 19 28 29 30 29 30 30 128.0169 114.8116 117.1715 102.9597 111.8707 111.8713 111.8737 111.8739 106.5206 109.7513 128.3738 121.8749 108.9204 120.1426 130.937 110.0504 129.1435 120.8061 108.3182 131.1126 120.5692 118.7418 122.6458 118.6124 116.8839 123.1597 119.9563 117.0182 122.8397 120.1422 119.2295 121.1395 119.631 125.0621 117.1071 117.8308 119.1033 116.3707 124.526 118.1085 118.1353 123.7562 118.6209 121.7977 119.5814 123.3162 123.0378 113.6461 111.214 108.5907 111.2132 108.8518 108.0659 108.8512 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 18 18 27 27 14 14 27 27 8 8 20 20 21 21 6 6 20 20 21 21 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 12 12 5 5 9 9 7 7 8 8 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 4 4 10 10 2 2 12 12 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 14 14 14 14 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 19 19 19 19 19 10 15 10 15 3 19 3 19 7 10 7 10 7 10 9 12 9 12 9 12 9 11 9 11 14 22 14 22 8 13 8 13 15 23 15 23 7 13 7 13 16 24 16 24 17 25 17 25 4 15 4 15 1 14 1 14 2 17 2 17 16 26 16 26 1 11 1 11 13 26 13 26 28 29 30 28 29 0.0005 -179.9989 179.9984 -0.001 -0.0004 -180.001 180.0017 0.0011 0.0009 -179.999 -120.2856 59.7145 120.2878 -59.7121 -0.001 179.9986 120.2834 -59.717 -120.2862 59.7134 -0.0005 -179.9994 179.9994 0.0005 179.9998 -0.0003 -0.0002 -180.0002 -0.0002 180.0001 179.9986 -0.0012 -0.0005 179.9987 -179.9991 0.0001 0.0008 -179.9995 -179.9989 0.0009 -179.9998 0.0003 -0.0003 179.9999 179.999 -0.0007 -0.0007 179.9996 -179.9996 -0.0002 0.0004 179.9998 179.9989 0.0001 -0.0003 -179.9991 -180.0001 -0.0005 -0.0002 179.9994 0.0 -179.9997 179.9997 -0.0001 0.0009 179.9996 -179.9985 0.0002 -179.9998 0.0 0.0006 -179.9996 119.7598 0.0076 -119.7434 -60.2396 -179.9918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 248.16340639999987 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2.640392 8.056191 8.089068 2.971574 4.347274 4.551734 2.199511 3.474256 5.598870 5.938213 1.094031 3.962121 6.779717 6.864583 2.174669 3.462997 8.616970 10.143148 3.091678 3.091644 5.872591 6.449787 0.000000 5.332133 4.589584 8.284838 6.880598 4.610360 4.285549 2.952228 3.468633 2.190096 5.425612 3.168959 3.963694 1.095018 5.551908 4.560993 3.420329 2.173810 8.079323 9.331151 5.322581 5.322610 6.422594 2.693965 5.057012 0.000000 7.795711 2.630522 10.060532 9.029428 5.431043 5.790025 4.801211 3.923518 3.443277 7.142641 5.487894 3.458664 2.195703 7.631305 6.870476 2.167948 1.093675 10.088024 11.457347 5.988354 5.988363 7.970695 5.195457 4.339368 2.530731 0.000000 2.214059 10.336568 3.231004 1.023964 5.954881 4.497968 4.719510 6.799374 6.191088 3.387786 3.911966 8.204323 7.183547 2.066342 2.516105 8.933666 8.528189 2.077073 2.527128 6.313509 6.313498 3.766604 4.559931 8.844899 7.074449 9.371508 0.000000 4.671834 12.364832 3.182560 2.754826 7.615636 6.356288 6.917155 8.723174 8.360373 5.025751 6.315443 10.097903 9.472294 4.118534 4.951403 10.997502 10.757489 2.186205 1.105710 7.890157 7.686228 4.878189 7.023624 10.572054 9.461726 11.659885 2.576667 0.000000 5.806668 12.629264 2.568399 3.368655 7.653459 6.598811 7.437362 8.942982 8.822341 5.195167 7.096321 10.264020 10.062357 4.655788 5.788657 11.312580 11.260230 2.147719 1.098995 7.693890 7.693824 4.715299 7.946776 10.587784 10.206300 12.235563 3.595570 1.793232 0.000000 4.672076 12.364917 3.182466 2.754942 7.615657 6.356344 6.917263 8.723235 8.360476 5.025788 6.315603 10.097962 9.472422 4.118638 4.951572 10.997592 10.757608 2.186195 1.105711 7.686228 7.890147 4.878164 7.023817 10.572088 9.461880 11.660019 2.576891 1.789824 1.793226 0.000000 1.0728511 0.1596801 0.1392380 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= 202 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 7939 LenP2D= 26231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.20D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 202 203 203 203 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -906.467227119398 -906.411700641812 0.055526477585 -906.682338148135 -0.270637506322 -906.707111063813 -0.024772915678 -906.776529574068 -0.069418510255 -906.780554581401 -0.004025007333 -906.781151301630 -0.000596720229 -906.781225188215 -0.000073886585 -906.781235836688 -0.000010648473 -906.781247854724 -0.000012018036 -906.781248023997 -0.000000169273 -906.781248104183 -0.000000080186 -906.781248190279 -0.000000086096 -906.781248202362 -0.000000012083 -906.781248203134 -0.000000000772 -906.781248203212 -0.000000000078 -906.781248203216 -0.000000000004 -906.781248203 17 9.034048953275e+02 -4.741325048681e+03 1.621489372907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06565100e+00 6.41087061e-01 -5.29836670e-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 29 30 9 9 8 7 6 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 0.041087274 0.046961867 -0.000065321 -0.058226546 -0.018900170 0.000025192 -0.024550897 -0.068030392 0.000077670 -0.004043265 0.001596295 -0.000004147 0.001553665 -0.006496346 0.000009301 -0.010158451 0.005969907 -0.000009338 -0.008885823 -0.016257891 0.000023508 0.009515228 0.005371291 -0.000007984 0.012631718 -0.012012042 0.000017416 0.004735632 -0.012722365 0.000018643 0.004717249 0.004713123 -0.000006139 -0.003465129 0.001098922 -0.000001759 -0.005926252 0.009448285 -0.000013342 0.012156379 -0.003698317 0.000006983 -0.033144193 -0.035064546 0.000049716 0.037132921 0.006665282 -0.000008837 0.002686649 0.010016735 -0.000013874 0.015024603 0.067204766 -0.000075973 0.018387690 -0.005534685 0.000004965 -0.000221649 -0.000014077 -0.000247675 -0.000222436 -0.000013670 0.000247668 -0.000668686 0.006247044 -0.000009083 0.002140657 0.004404044 -0.000006560 -0.003582762 -0.003744002 0.000005317 0.000089256 0.004487652 -0.000006254 -0.004761994 -0.000424944 0.000000525 0.000773048 0.000032722 -0.000002862 -0.000674231 0.004139071 -0.003523546 -0.003425871 0.000410616 -0.000000016 -0.000673784 0.004145825 0.003515805 0.068030392 0.016174258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -906.798663497375 -906.798702891025 -0.000039393650 -906.798694967529 0.000007923496 -906.798705465825 -0.000010498296 -906.798731110248 -0.000025644423 -906.798731324099 -0.000000213851 -906.798731340860 -0.000000016761 -906.798731406588 -0.000000065728 -906.798731419489 -0.000000012901 -906.798731419635 -0.000000000146 -906.798731419656 -0.000000000021 -906.798731419672 -0.000000000016 -906.798731420 12 9.024799226957e+02 -4.708877162326e+03 1.605737712661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -24.292339 -24.274059 -18.749777 -14.055792 -10.020294 -9.999869 -9.993896 -9.974186 -9.931674 -9.928626 -9.928189 -9.926825 -9.925932 -9.924792 -9.923162 -9.922940 -9.921584 -9.917130 -9.913428 -1.117563 -1.101599 -0.963231 -0.877562 -0.825233 -0.788191 -0.746484 -0.717207 -0.696633 -0.689290 -0.656854 -0.642862 -0.606085 -0.566191 -0.558774 -0.541959 -0.530094 -0.504982 -0.485183 -0.472060 -0.451615 -0.440881 -0.427686 -0.423336 -0.421294 -0.413617 -0.410127 -0.402214 -0.400642 -0.390857 -0.388536 -0.374092 -0.359185 -0.355000 -0.354576 -0.353924 -0.339060 -0.335046 -0.331084 -0.315824 -0.314202 -0.304353 -0.286004 -0.242442 -0.239559 -0.232280 -0.215597 -0.193597 -0.077736 -0.059047 -0.042945 -0.037495 0.001507 0.016628 0.043963 0.061317 0.069953 0.088216 0.091834 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1.469596 1.667523 1.928219 1.934232 22.239812 22.396835 22.412165 22.493437 22.553443 22.589587 22.599026 22.601853 22.633578 22.658912 22.695646 22.713036 22.731624 22.778674 22.809090 31.481933 41.532053 52.976639 52.990446 37.168079 37.167972 29.117481 22.044645 15.958847 15.955980 15.957657 15.955651 15.953388 15.951945 15.953726 15.952887 15.952092 15.954969 15.954756 15.953398 15.955516 15.953002 15.954874 3.669361 3.672230 2.454342 2.140976 1.495518 1.603116 1.635912 1.612397 1.672648 1.639587 1.776874 1.658512 1.632854 1.544901 1.711275 1.867430 1.566875 1.825996 1.589901 1.964271 1.935486 1.564139 1.759267 1.248735 1.664895 0.997056 1.422277 1.907397 1.355042 1.417629 2.134370 1.505141 1.689578 2.157641 1.918361 1.603111 2.176780 2.352512 1.338517 1.648573 1.766479 2.121251 1.663405 1.224677 1.658358 1.413340 2.388912 1.655191 1.660437 1.432060 1.620259 1.942397 1.830726 2.440843 2.402805 1.475880 1.779459 1.274524 1.350610 1.300316 1.442514 1.119539 1.917077 1.444051 1.246918 1.133941 1.584770 1.246166 1.414041 1.185709 1.719039 1.440818 1.589106 1.527596 1.690853 1.340943 2.010703 1.183618 1.808404 1.198706 1.569237 1.493441 1.267984 1.346249 1.172728 2.037925 1.524449 1.237169 2.097644 1.327696 1.356696 1.520395 1.869840 1.370239 1.742051 1.792285 2.004032 2.100292 1.486966 2.140648 2.238685 1.399333 2.105652 2.755176 1.408773 2.146305 2.311051 2.422619 2.570944 1.531406 2.327490 1.489160 1.481813 2.929658 2.578279 1.923375 1.566115 2.114030 1.639119 2.514942 2.369086 2.607755 1.976114 2.579111 3.053674 2.545740 2.522910 2.889783 2.379100 2.306754 2.702840 2.538184 2.546257 2.662398 2.444734 2.500266 2.847221 2.453802 2.749401 2.927153 3.364215 3.344493 2.863617 2.999110 2.854098 2.833617 2.893192 2.969787 3.005003 2.929320 2.969478 2.860008 2.535091 2.762989 2.711428 2.607526 3.013306 3.078779 2.929623 3.051752 2.955305 2.815750 3.072625 2.667024 3.153818 2.833907 2.896878 3.129405 3.072228 3.252650 3.213551 4.980743 6.417928 6.410093 57.409535 57.403925 57.405631 57.410776 57.406220 57.406705 57.411711 57.387356 57.411747 57.397257 57.390431 57.396195 57.403451 57.387287 57.383343 80.072684 105.846502 135.434037 135.434753 9.024799226957D+02 PT1205.500S Thu Feb 1 10:15:20 2018 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 29 30 F F O N C 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 -0.177767 -0.171763 -0.223209 -0.467031 -0.701629 0.338649 0.273856 0.336037 0.179776 -0.547111 -0.573883 -0.619348 -0.350697 0.269625 0.128772 0.357361 -0.422177 0.240032 -0.819795 0.250590 0.250593 0.327179 0.267208 0.273752 0.246056 0.256047 0.323836 0.244998 0.265038 0.245004 0.00000 -9.99987 -9.99390 -9.97419 -9.93167 -9.92863 -9.92819 -9.92682 -9.92593 -9.92479 -9.92316 -9.92294 -9.92158 -9.91713 -9.91343 -1.11756 -1.10160 -0.96323 -0.87756 -0.82523 -0.78819 -0.74648 -0.71721 -0.69663 -0.68929 -0.65685 -0.64286 -0.60608 -0.56619 -0.55877 -0.54196 -0.53009 -0.50498 -0.48518 -0.47206 -0.45162 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5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|29 H 1S|2S|30 H 1S|2S 1.13098 0.86134 1.02355 0.92125 1.29701 1.21714 1.40241 0.44547 0.40750 0.51260 1.13099 0.86133 1.02567 0.91655 1.12141 1.39948 1.39515 0.35948 0.48751 0.50961 1.13252 0.85920 0.97337 0.86392 1.30162 1.06277 1.01328 0.42039 0.24445 0.38731 1.15913 0.83114 0.82280 0.74447 0.96425 0.99835 1.16306 0.13066 0.14347 0.48169 1.17420 0.81414 0.72029 0.69386 0.85434 0.91355 0.93582 0.18277 0.15400 0.24711 1.17437 0.81372 0.75044 0.45156 0.92479 0.89499 0.76847 -0.13451 -0.18252 0.21738 1.17432 0.81375 0.75052 0.46573 0.90788 0.91807 0.79074 -0.06949 -0.23344 0.22315 1.17440 0.81376 0.75373 0.43072 0.91433 0.90506 0.75971 -0.09085 -0.17598 0.21229 1.17433 0.81375 0.75153 0.46167 0.90961 0.91698 0.78955 -0.06865 -0.15503 0.22113 1.17430 0.81393 0.74312 0.61185 0.92037 0.94492 0.77484 0.11074 0.22679 0.22668 1.17428 0.81405 0.74326 0.56777 0.90094 0.95253 0.79749 0.15733 0.17951 0.24966 1.17429 0.81405 0.74371 0.58882 0.91426 0.94038 0.79441 0.13840 0.22663 0.24704 1.17436 0.81405 0.74923 0.54902 0.90951 0.94380 0.76474 0.03509 0.16749 0.24206 1.17431 0.81407 0.75949 0.31266 0.82204 0.93757 0.83558 -0.08044 -0.10564 0.21663 1.17446 0.81385 0.77075 0.36097 0.86761 0.75109 0.88144 0.04726 0.01028 0.21040 1.17454 0.81397 0.78149 0.32164 0.69437 0.94748 0.83821 0.00582 -0.12378 0.19800 1.17434 0.81414 0.74927 0.54979 0.93710 0.90748 0.78570 0.12075 0.09561 0.25410 1.17458 0.81417 0.79432 0.24805 0.90351 0.83521 0.72771 0.06149 0.06127 0.16331 1.17418 0.81430 0.72472 0.72654 0.86468 0.94921 0.92695 0.15215 0.26048 0.20294 0.50434 0.24200 0.50434 0.24200 0.50366 0.16993 0.50948 0.22344 0.50988 0.21919 0.51531 0.24071 0.50951 0.23488 0.48996 0.17380 0.50469 0.25518 0.50486 0.22678 0.50469 0.25517 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 29 30 F F O N C 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 -0.219248 -0.207184 -0.258816 -0.439004 -0.690083 0.321304 0.258759 0.302826 0.185122 -0.547536 -0.536820 -0.581984 -0.349340 0.313719 0.111870 0.348260 -0.388280 0.216370 -0.796142 0.253666 0.253665 0.326415 0.267082 0.270930 0.243981 0.255611 0.336238 0.240126 0.268360 0.240137 0.00000 9.07007657e-01 7.55169721e-01 -1.02703542e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3054 1.9194 -0.0026 2.9998 -106.6421 -107.0569 -111.1846 5.1125 -0.0074 -0.0058 1.6524 1.2376 -2.8900 5.1125 -0.0074 -0.0058 206.0967 14.7222 0.0013 -70.5178 75.7786 -0.1027 -0.2889 -0.2729 -0.0216 0.0976 -7500.4447 -1193.2061 -126.8103 1.8070 -0.0382 78.0299 0.7175 -0.1201 0.7544 -1531.6442 -1310.3408 -224.6484 0.3041 -0.0524 23.7082 0 -906.7987314 6.803E-9 1.275E-4 1.2285096,0.9201573,-2.1486669,3.801033,-0.0055081,-0.0043103 C01 [X(C15H11F2N1O1)] 0.9070077 0.7551697 -0.001027 @ 0.000020044 0.000149145 0.000000054 0.000194412 0.000087128 -0.000000105 0.000154005 0.000473433 0.000000433 0.000136709 0.000081544 0.000000125 -0.000007007 0.000017857 -0.000000379 0.000091308 -0.000095948 0.000000269 -0.000032755 0.000059548 -0.000000337 0.000180495 -0.000085862 0.000000019 -0.000189899 0.000098807 0.000000052 -0.000119773 -0.000066691 0.000000407 -0.000033420 0.000232095 -0.000000019 -0.000039336 -0.000156207 0.000000135 0.000132114 0.000034915 0.000000048 -0.000026655 0.000147594 -0.000000013 0.000154983 -0.000384820 0.000000172 -0.000262192 0.000064379 -0.000000214 -0.000169005 -0.000016589 0.000000149 -0.000005209 -0.000589432 -0.000001772 -0.000433228 0.000039901 0.000000882 0.000016590 -0.000036110 0.000002103 0.000016544 -0.000036021 -0.000001998 -0.000058442 -0.000022404 -0.000000283 -0.000041289 -0.000031223 0.000000162 0.000040963 0.000020402 -0.000000136 0.000051774 0.000032696 0.000000032 -0.000001456 -0.000012574 0.000000056 -0.000088754 0.000028497 0.000000252 0.000119580 0.000005689 0.000008533 0.000079171 -0.000045397 -0.000000064 0.000119727 0.000005645 -0.000008563 248.16340639999987 AuxInfo=1/0/N:19,17,13,5,12,10,11,18,8,6,16,9,7,15,14,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30FFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000245498 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11F2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.16340639999987 0 1 AuxInfo=1/0/N:19,17,13,5,12,10,11,18,8,6,16,9,7,15,14,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30FFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32677.inp" -scrdir="/scratch/" chk=000245498-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 000245498 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 19 19 16 14 12 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 18.9984033 15.9949146 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 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 1 0 2 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 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| 0.000593 0.000128 0.002592 0.000592 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.291471e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1293.8607709096 212 500 212 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 30 30 30 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 0 0 248.16340639999987 AuxInfo=1/0/N:19,17,13,5,12,10,11,18,8,6,16,9,7,15,14,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30FFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.208477 0.000000 4.999567 10.196956 0.000000 2.699547 9.758032 2.346289 0.000000 5.693937 5.058748 5.161352 5.145897 0.000000 4.184957 6.057115 4.284290 3.766563 1.524330 0.000000 3.702968 5.638565 5.362540 4.253810 2.415613 1.428312 0.000000 6.045884 3.686709 6.531311 6.134101 1.523505 2.384593 2.352874 0.000000 5.045513 4.189609 6.617574 5.707730 2.421069 2.360044 1.471864 1.430449 0.000000 3.716333 7.449142 2.920110 2.518767 2.636498 1.403818 2.475565 3.765281 3.699384 0.000000 2.430527 6.777968 5.412002 3.738991 3.755070 2.462997 1.413661 3.740910 2.625169 2.879657 0.000000 7.390800 2.419247 7.799662 7.530626 2.645246 3.769115 3.688676 1.404950 2.465472 5.124385 5.025409 0.000000 5.698545 3.707494 7.953760 6.835159 3.761421 3.746999 2.626547 2.469685 1.413160 5.036690 3.327347 2.868693 0.000000 2.418036 8.355066 2.966868 1.415817 3.895415 2.432443 2.842538 4.759428 4.292252 1.422993 2.494217 6.162508 5.440843 0.000000 1.423437 8.011817 4.367853 2.421129 4.270919 2.762102 2.394050 4.691539 3.822386 2.436574 1.395871 6.064633 4.693463 1.422122 0.000000 7.803130 1.412052 8.927262 8.375640 3.869961 4.716783 4.228583 2.399279 2.777600 6.118604 5.372900 1.408717 2.426106 6.967160 6.599765 0.000000 7.107535 2.419201 9.031123 8.115448 4.337537 4.748818 3.862060 2.830618 2.437937 6.122063 4.719206 2.484431 1.412962 6.704478 6.064288 1.408269 0.000000 4.080920 10.544512 1.265825 1.399050 5.650019 4.491170 5.289698 6.860694 6.678986 3.095573 5.006733 8.211292 7.915009 2.530179 3.763835 9.206981 9.116369 0.000000 4.740959 12.033968 2.458739 2.450777 7.174534 5.977168 6.662083 8.357516 8.091225 4.596256 6.182710 9.720215 9.267253 3.826446 4.833671 10.681393 10.518986 1.527843 0.000000 6.247064 5.362365 5.175436 5.452033 1.107305 2.192540 3.179676 2.191849 3.184648 3.002169 4.448271 3.013796 4.454483 4.317445 4.844945 4.301777 4.912018 5.795030 7.307580 0.000000 6.247062 5.362346 5.175407 5.452025 1.107303 2.192547 3.179695 2.191850 3.184667 3.002164 4.448284 3.013778 4.454504 4.317444 4.844951 4.301767 4.912026 5.795009 7.307554 1.774701 0.000000 4.583765 7.987175 2.211522 2.766239 2.951751 2.194201 3.476983 4.331380 4.552900 1.091309 3.970738 5.588143 5.939952 2.168687 3.423281 6.730378 6.914725 2.810734 4.330413 3.067948 3.067932 0.000000 2.650821 6.876294 6.428656 4.581125 4.625618 3.474487 2.210196 4.311096 2.982626 3.972379 1.093425 5.446360 3.206205 3.470020 2.160625 5.518444 4.611158 5.917986 6.975364 5.336386 5.336398 5.063146 0.000000 8.236367 2.640392 8.056191 8.089068 2.971574 4.347274 4.551734 2.199512 3.474256 5.598871 5.938212 1.094031 3.962122 6.779717 6.864583 2.174669 3.462997 8.616970 10.143148 3.091678 3.091645 5.872591 6.449787 0.000000 5.332133 4.589584 8.284838 6.880597 4.610359 4.285548 2.952228 3.468632 2.190095 5.425612 3.168958 3.963694 1.095017 5.551907 4.560992 3.420329 2.173810 8.079323 9.331151 5.322581 5.322609 6.422593 2.693965 5.057012 0.000000 7.795711 2.630523 10.060532 9.029427 5.431042 5.790025 4.801211 3.923517 3.443277 7.142642 5.487894 3.458664 2.195703 7.631305 6.870475 2.167949 1.093674 10.088024 11.457347 5.988354 5.988363 7.970694 5.195456 4.339368 2.530731 0.000000 2.214059 10.336568 3.231005 1.023964 5.954882 4.497968 4.719510 6.799374 6.191088 3.387786 3.911967 8.204324 7.183547 2.066342 2.516105 8.933666 8.528189 2.077073 2.527129 6.313509 6.313498 3.766604 4.559931 8.844899 7.074449 9.371508 0.000000 4.671833 12.364831 3.182561 2.754825 7.615636 6.356288 6.917154 8.723173 8.360373 5.025750 6.315443 10.097902 9.472293 4.118533 4.951403 10.997503 10.757488 2.186204 1.105710 7.890157 7.686228 4.878189 7.023624 10.572054 9.461725 11.659884 2.576666 0.000000 5.806668 12.629264 2.568399 3.368655 7.653460 6.598812 7.437362 8.942982 8.822341 5.195167 7.096321 10.264020 10.062357 4.655788 5.788657 11.312581 11.260230 2.147719 1.098995 7.693890 7.693824 4.715300 7.946776 10.587785 10.206300 12.235563 3.595571 1.793232 0.000000 4.672076 12.364917 3.182466 2.754942 7.615657 6.356344 6.917263 8.723235 8.360476 5.025787 6.315603 10.097962 9.472422 4.118638 4.951573 10.997592 10.757608 2.186195 1.105712 7.686228 7.890147 4.878165 7.023817 10.572089 9.461879 11.660019 2.576891 1.789824 1.793226 0.000000 C15H11F2NO 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 0 0 248.16340639999987 AuxInfo=1/0/N:19,17,13,5,12,10,11,18,8,6,16,9,7,15,14,2,1,4,3/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1/rA:30FFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7s8;s6;s7;s8;s9;s4s10;s1s11s14;s2s12;s13s16;s3s4;s18;s5;s5;s10;s11;s12;s13;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0728512 0.1596801 0.1392380 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= 9316 NPrTT= 48637 LenC2= 7939 LenP2D= 26231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.20D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 201 202 203 203 203 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -906.498175683435 -906.388918827827 0.109256855608 -906.699207827646 -0.310288999819 -906.728114934514 -0.028907106868 -906.791315455271 -0.063200520757 -906.797719841066 -0.006404385795 -906.798625659528 -0.000905818462 -906.798695505562 -0.000069846034 -906.798708954653 -0.000013449091 -906.798733228313 -0.000024273660 -906.798733249978 -0.000000021666 -906.798733458444 -0.000000208466 -906.798733544952 -0.000000086508 -906.798733572837 -0.000000027886 -906.798733574198 -0.000000001361 -906.798733574269 -0.000000000070 -906.798733574268 0.000000000000 -906.798733574 17 9.024799104976e+02 -4.708877078410e+03 1.605737663429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735102. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.04D-14 1.08D-09 XBig12= 8.42D+02 2.46D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 1.60D+02 3.11D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 8.57D-01 9.35D-02. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 5.78D-04 2.01D-03. 78 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 1.45D-07 2.69D-05. 20 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 1.46D-11 3.86D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 2.87D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 460 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.136 -5.857 173.979 0.001 0.000 75.227 563.366 -7.615 401.045 0.002 0.000 116.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1889S Thu Feb 1 10:23:24 2018 -24.29234 -24.27406 -18.74978 -14.05579 -10.02029 -9.99987 -9.99390 -9.97419 -9.93167 -9.92863 -9.92819 -9.92683 -9.92593 -9.92479 -9.92316 -9.92294 -9.92158 -9.91713 -9.91343 -1.11756 -1.10160 -0.96323 -0.87756 -0.82523 -0.78819 -0.74648 -0.71721 -0.69663 -0.68929 -0.65685 -0.64286 -0.60609 -0.56619 -0.55877 -0.54196 -0.53009 -0.50498 -0.48518 -0.47206 -0.45162 -0.44088 -0.42769 -0.42334 -0.42129 -0.41362 -0.41013 -0.40221 -0.40064 -0.39086 -0.38854 -0.37409 -0.35919 -0.35500 -0.35458 -0.35392 -0.33906 -0.33505 -0.33108 -0.31582 -0.31420 -0.30435 -0.28600 -0.24244 -0.23956 -0.23228 -0.21560 -0.19360 -0.07774 -0.05905 -0.04295 -0.03750 0.00151 0.01663 0.04396 0.06132 0.06995 0.08822 0.09183 0.09502 0.11096 0.11878 0.12346 0.12433 0.13521 0.14252 0.14686 0.15545 0.16811 0.17075 0.17369 0.19158 0.19342 0.20390 0.20916 0.22102 0.22992 0.23977 0.24368 0.24735 0.25921 0.26086 0.26587 0.26599 0.28282 0.28334 0.29493 0.29655 0.30624 0.31351 0.32035 0.32140 0.32708 0.34345 0.34381 0.34865 0.35647 0.36690 0.36900 0.37410 0.37811 0.38789 0.39220 0.39604 0.39990 0.40607 0.41405 0.41895 0.43256 0.44630 0.44870 0.46229 0.48453 0.48937 0.50080 0.50679 0.51055 0.51963 0.52721 0.53273 0.54641 0.58253 0.59077 0.59633 0.60341 0.60643 0.64212 0.64675 0.67001 0.71220 0.71808 0.72453 0.75169 0.75763 0.77470 0.79877 0.81543 0.84072 0.87673 0.89100 0.89563 0.89834 0.91397 0.92124 0.92655 0.93400 0.94971 0.96090 0.98914 0.99695 0.99915 1.02780 1.04244 1.05235 1.07321 1.09229 1.10701 1.11238 1.13477 1.15725 1.16297 1.19128 1.20711 1.21848 1.25087 1.29021 1.35093 1.38129 1.41716 1.43854 1.46960 1.66752 1.92822 1.93423 22.23981 22.39683 22.41216 22.49344 22.55344 22.58959 22.59903 22.60185 22.63358 22.65891 22.69565 22.71304 22.73162 22.77867 22.80909 31.48193 41.53205 52.97664 52.99045 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 29 30 F F O N C 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 -0.219248 -0.207184 -0.258814 -0.439002 -0.690079 0.321300 0.258758 0.302809 0.185135 -0.547536 -0.536823 -0.581983 -0.349339 0.313719 0.111868 0.348259 -0.388283 0.216369 -0.796142 0.253665 0.253665 0.326418 0.267082 0.270931 0.243982 0.255613 0.336236 0.240126 0.268359 0.240136 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 O N C C C C C C C C C C C C C C C -0.219248 -0.207184 -0.258814 -0.102766 -0.182748 0.321300 0.258758 0.302809 0.185135 -0.221117 -0.269741 -0.311051 -0.105358 0.313719 0.111868 0.348259 -0.132670 0.216369 -0.047520 0.00000 9.09414948e-01 7.52269374e-01 7.93590653e-06 3.22135588e+02 -5.85666261e+00 1.73979392e+02 5.14564669e-04 4.44892758e-05 7.52267817e+01 -73.3855 -0.0010 -0.0010 0.0001 1.5356 6.4813 7.5656 40.7871 67.0283 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 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|A|A|A|A|A|A -73.3855 40.7853 67.0255 82.8047 97.5308 120.4373 168.4519 179.1866 210.0158 246.0588 266.1087 273.1788 314.7837 319.7127 394.4647 404.5596 425.2529 434.0577 439.4733 488.1840 518.3394 540.9494 560.0626 580.6630 593.1657 637.5547 643.1488 692.1907 705.3728 717.5025 720.4215 748.4842 776.8615 809.0505 821.2543 859.6845 866.9061 916.4777 919.5018 924.9879 945.5786 957.6213 971.7598 1000.5773 1032.8619 1075.8322 1104.0010 1128.3508 1136.1228 1144.8968 1189.2229 1200.1840 1228.8981 1232.3294 1243.1375 1274.6533 1334.5973 1371.5051 1377.7774 1387.7613 1425.5277 1436.2485 1445.6172 1448.4304 1463.4888 1467.4363 1494.4859 1504.1818 1595.6110 1599.3325 1624.8071 1627.0876 1635.6513 2989.3678 2990.2618 3034.1718 3075.4936 3139.3728 3143.1707 3162.8277 3168.7359 3177.4272 3187.3950 3516.7356 1.0399 5.3051 6.1322 5.7238 5.9807 5.0585 7.7403 6.6816 3.1966 7.3738 3.1259 6.7351 8.1952 5.2248 6.5610 4.5829 5.6630 3.2321 3.1358 4.9959 6.7507 3.2860 5.4303 3.1482 5.1739 5.6009 3.9769 1.2886 6.4926 3.2669 5.9359 3.1599 5.3000 4.9013 1.4295 1.5698 1.4630 1.5103 3.3244 6.0466 1.3672 3.0992 1.8518 1.8817 1.6626 3.8308 2.0862 1.5290 1.1433 2.0434 2.5464 1.5461 3.8546 1.5596 2.5617 1.4352 4.9364 3.8010 1.3466 5.0747 1.1456 3.1710 1.7809 3.4493 2.3603 1.0464 4.5265 2.3003 7.8984 6.5644 7.6001 5.6034 6.9572 1.0611 1.0383 1.0993 1.0983 1.0982 1.0899 1.0933 1.0930 1.0959 1.0934 1.0765 0.0033 0.0052 0.0162 0.0231 0.0335 0.0432 0.1294 0.1264 0.0831 0.2630 0.1304 0.2961 0.4784 0.3147 0.6015 0.4419 0.6034 0.3588 0.3568 0.7015 1.0686 0.5665 1.0036 0.6254 1.0725 1.3413 0.9692 0.3638 1.9033 0.9909 1.8151 1.0430 1.8846 1.8902 0.5680 0.6835 0.6478 0.7474 1.6560 3.0481 0.7202 1.6745 1.0303 1.1100 1.0450 2.6123 1.4981 1.1469 0.8695 1.5781 2.1218 1.3122 3.4298 1.3954 2.3325 1.3739 5.1804 4.2125 1.5060 5.7582 1.3716 3.8539 2.1928 4.2635 2.9785 1.3276 5.9566 3.0664 11.8479 9.8929 11.8215 8.7402 10.9664 5.5868 5.4698 5.9628 6.1207 6.3768 6.3440 6.4436 6.4660 6.5188 6.5447 7.8438 0.1416 0.0007 7.2982 5.1914 2.7782 0.3076 4.5809 1.0298 1.9263 1.1440 3.0755 2.1987 0.4219 5.7669 3.4243 0.6130 15.5682 15.7277 0.0055 11.7644 7.7284 3.0859 7.9535 0.1691 8.6480 6.0758 0.1884 78.1027 3.6317 11.0429 2.2144 0.6367 4.6022 15.2821 50.4100 43.2822 11.5050 1.3737 28.9538 0.9648 1.1469 30.2327 33.0536 28.0000 8.3323 36.0420 16.7998 21.1542 0.0202 3.6303 27.9160 8.7018 19.4657 8.6170 183.7065 6.3036 45.1140 86.7785 69.1388 5.6983 6.4615 86.5081 61.1212 143.3339 69.3030 19.7808 15.0743 515.5792 51.8310 28.3037 29.7688 127.6033 31.4424 8.9876 7.6869 5.0347 13.6682 7.2854 7.8583 2.9481 1.0757 6.5755 6.3297 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