Gaussian 09 GINC-KIMIK2030 CBGUSER 000259937 EM64L-G09RevD.01 20-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 255.04150319999985 0 1 AuxInfo=1/0/N:15,14,12,11,9,8,13,7,5,4,10,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s5;s2s6;s7;s8;s10s12;s9;s11s14;s3;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24105.inp" -scrdir="/scratch/" chk=000259937.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 000259937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 19 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 18.9984033 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 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 3 10 4 5 16 6 8 7 9 7 10 11 12 17 14 18 13 15 19 13 20 21 15 22 23 1.972 1.3318 1.5111 1.5082 1.1123 1.431 1.3839 1.4316 1.3834 1.4685 1.3881 1.3864 1.4086 1.089 1.4079 1.0886 1.407 1.4079 1.0878 1.3929 1.0909 1.0898 1.3939 1.0893 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 12 5 5 14 2 2 6 7 7 15 8 8 13 10 10 12 9 9 15 11 11 14 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 4 5 16 5 16 16 6 8 8 7 9 9 7 10 10 6 11 11 12 17 17 14 18 18 6 13 13 15 19 19 13 20 20 12 21 21 15 22 22 14 23 23 110.8131 111.3394 105.7792 103.5231 112.7368 112.7955 109.612 128.7217 121.6632 110.0697 128.907 121.0212 108.7101 117.7983 133.4914 108.0675 120.2878 131.6447 118.6694 120.9503 120.375 118.2943 121.1444 120.5576 120.0865 118.2626 121.6508 118.4139 121.5106 120.0753 121.2182 119.1813 119.6004 118.9998 120.3556 120.6444 120.8431 119.2203 119.9362 121.1386 119.0595 119.8018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 16 16 1 1 4 4 16 16 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 17 17 5 5 18 18 2 2 6 6 7 7 19 19 8 8 20 20 9 9 22 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 15 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 12 17 12 17 6 11 6 11 14 18 14 18 5 11 5 11 2 13 2 13 15 19 15 19 13 20 13 20 15 22 15 22 12 21 12 21 14 23 14 23 10 21 10 21 11 23 11 23 -120.7667 59.8745 -1.3065 179.3348 120.892 -58.4668 120.3525 -60.1648 1.254 -179.2632 -120.9053 58.5775 0.9093 -179.2187 -179.6785 0.1936 179.1039 -1.7336 -0.1864 178.976 -0.7611 179.1716 179.7086 -0.3587 -179.0647 1.6326 0.3684 -178.9343 -0.0943 179.9835 -179.9383 0.1395 179.8469 -0.0281 -0.3201 179.8049 0.1293 -179.9978 -179.9564 -0.0835 0.0138 179.8682 -179.1536 0.7008 -0.1642 -179.945 179.1427 -0.638 179.9859 0.1726 -0.1369 -179.9502 0.0733 179.9307 -179.8014 0.0559 0.1454 179.9582 -179.7084 0.1044 -0.058 -179.9143 179.7213 -0.1351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 138 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 23 23 23 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= 5565 NPrTT= 28527 LenC2= 5260 LenP2D= 18446. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 3.67D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00551 0.01342 0.01537 0.01575 0.01701 0.01819 0.02042 0.02049 0.02081 0.02086 0.02088 0.02096 0.02130 0.02137 0.02168 0.02181 0.02188 0.02233 0.03698 0.07063 0.09598 0.14000 0.14163 0.15838 0.15996 0.15998 0.16000 0.16001 0.16037 0.16261 0.21999 0.22124 0.22690 0.23364 0.24227 0.24521 0.24795 0.25005 0.25746 0.30461 0.30862 0.32544 0.34665 0.34729 0.34858 0.34912 0.34926 0.34976 0.35047 0.35380 0.36215 0.36747 0.39868 0.41596 0.42026 0.43513 0.45220 0.46175 0.46786 0.47118 0.47893 0.49040 0.53713 RFO step: Lambda=-9.63668160D-07. 1 2 3 0.00129431 0.00000123 0.00000000 0.00000248 0.00000217 0.00000217 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.92488 2.67058 2.86314 2.85807 2.08051 2.70121 2.65364 2.70140 2.65308 2.78677 2.64910 2.66537 2.67984 2.06822 2.67851 2.06992 2.65734 2.67622 2.06670 2.67519 2.06836 2.06696 2.67717 2.06976 2.07022 1.93745 1.94629 1.75573 1.81964 2.00170 2.00725 1.89837 2.26287 2.12183 1.91341 2.26007 2.10955 1.90782 2.05712 2.31807 1.88553 2.10389 2.29357 2.07317 2.10612 2.10367 2.07047 2.10756 2.10494 2.08198 2.06947 2.13172 2.06654 2.10701 2.10963 2.10816 2.09475 2.08027 2.07438 2.08880 2.12001 2.10434 2.09028 2.08856 2.11158 2.08642 2.08518 -2.09487 1.06343 0.00289 -3.12200 2.21327 -0.91161 2.08876 -1.07150 -0.00304 3.11988 -2.20996 0.91296 -0.00175 -3.12587 3.12474 0.00063 3.12348 -0.04102 0.00045 3.11914 0.00209 3.12505 -3.12272 0.00024 -3.12197 0.04185 -0.00086 -3.12023 -0.00020 -3.12040 3.12033 0.00013 3.13471 -0.00145 0.01560 -3.12056 0.00156 -3.13684 3.11953 -0.01887 -0.00076 3.13717 -3.11948 0.01845 -0.00033 -3.13724 3.11907 -0.01784 -3.13503 0.00706 0.00117 -3.13993 -0.00276 3.13812 3.13564 -0.00667 -0.00002 3.14106 -3.13798 0.00310 0.00218 -3.13869 3.13909 -0.00178 0.00016 -0.00051 0.00006 0.00008 -0.00004 -0.00001 0.00002 0.00003 0.00003 0.00003 0.00013 0.00007 0.00015 0.00002 0.00014 0.00003 0.00017 0.00013 0.00003 -0.00004 0.00001 0.00004 0.00003 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00010 -0.00012 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00004 0.00013 0.00005 -0.00018 0.00002 0.00004 -0.00005 -0.00002 -0.00001 0.00003 0.00011 -0.00010 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00033 -0.00131 0.00003 0.00003 -0.00005 0.00038 -0.00021 0.00027 -0.00012 0.00012 -0.00005 -0.00023 0.00024 0.00003 0.00024 0.00004 0.00047 0.00031 0.00006 -0.00024 0.00003 0.00002 -0.00018 0.00003 0.00000 -0.00085 -0.00092 0.00078 0.00004 0.00040 0.00040 0.00006 -0.00010 0.00004 -0.00004 0.00008 -0.00004 -0.00016 0.00011 0.00005 0.00008 -0.00006 -0.00002 -0.00003 0.00009 -0.00006 0.00008 0.00005 -0.00013 0.00031 0.00003 -0.00034 0.00012 0.00019 -0.00031 -0.00004 -0.00017 0.00021 0.00025 -0.00009 -0.00016 -0.00004 -0.00009 0.00013 -0.00007 -0.00009 0.00015 0.00247 0.00218 0.00096 0.00066 0.00181 0.00152 -0.00246 -0.00195 -0.00098 -0.00048 -0.00184 -0.00133 -0.00060 -0.00065 -0.00034 -0.00039 0.00062 0.00072 0.00029 0.00040 0.00065 0.00067 0.00019 0.00021 -0.00078 -0.00086 -0.00023 -0.00030 -0.00003 -0.00005 0.00003 0.00001 0.00004 0.00023 -0.00001 0.00017 -0.00005 -0.00012 -0.00002 -0.00009 -0.00003 0.00003 -0.00014 -0.00007 0.00008 0.00003 0.00016 0.00011 0.00021 0.00011 0.00002 -0.00007 -0.00010 -0.00008 -0.00003 0.00000 -0.00013 -0.00003 -0.00019 -0.00009 0.00008 0.00006 0.00013 0.00011 0.00139 -0.00017 -0.00002 0.00005 -0.00011 -0.00026 0.00010 -0.00010 0.00006 -0.00004 0.00019 0.00019 0.00013 0.00000 0.00009 0.00002 0.00006 0.00004 -0.00001 -0.00002 -0.00001 0.00009 0.00009 0.00001 0.00003 -0.00014 -0.00024 -0.00079 -0.00002 0.00053 0.00063 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00012 0.00030 -0.00042 -0.00006 0.00002 0.00004 -0.00012 0.00020 -0.00007 0.00003 0.00011 -0.00014 0.00033 0.00012 -0.00045 -0.00001 0.00014 -0.00013 -0.00004 0.00001 0.00003 0.00029 -0.00045 0.00016 -0.00003 -0.00011 0.00013 -0.00001 -0.00011 0.00012 0.00021 0.00068 -0.00017 0.00031 0.00098 0.00145 -0.00016 -0.00063 0.00015 -0.00032 -0.00093 -0.00140 0.00012 0.00039 -0.00030 -0.00004 -0.00050 -0.00020 0.00003 0.00033 -0.00008 -0.00024 0.00034 0.00018 0.00063 0.00015 0.00012 -0.00036 -0.00003 0.00016 -0.00033 -0.00015 0.00038 -0.00004 0.00071 0.00029 -0.00019 0.00006 -0.00039 -0.00015 0.00006 0.00015 -0.00025 -0.00016 -0.00040 -0.00034 0.00008 0.00015 -0.00029 -0.00028 0.00012 0.00013 -0.00010 0.00017 -0.00034 -0.00007 -0.00013 -0.00015 -0.00022 -0.00023 0.00040 0.00013 0.00033 0.00006 0.00172 -0.00148 0.00001 0.00008 -0.00016 0.00013 -0.00011 0.00017 -0.00006 0.00008 0.00014 -0.00004 0.00037 0.00003 0.00033 0.00005 0.00052 0.00035 0.00006 -0.00026 0.00002 0.00011 -0.00009 0.00004 0.00004 -0.00100 -0.00117 -0.00001 0.00003 0.00095 0.00105 0.00003 -0.00010 0.00006 -0.00004 0.00008 -0.00004 -0.00004 0.00041 -0.00038 0.00002 -0.00004 0.00002 -0.00015 0.00029 -0.00013 0.00011 0.00016 -0.00027 0.00064 0.00014 -0.00078 0.00011 0.00034 -0.00045 -0.00008 -0.00016 0.00024 0.00054 -0.00054 0.00000 -0.00006 -0.00020 0.00026 -0.00008 -0.00020 0.00028 0.00268 0.00286 0.00079 0.00098 0.00278 0.00296 -0.00262 -0.00258 -0.00083 -0.00080 -0.00276 -0.00273 -0.00048 -0.00026 -0.00065 -0.00043 0.00012 0.00053 0.00032 0.00073 0.00057 0.00043 0.00054 0.00039 -0.00015 -0.00070 -0.00011 -0.00066 -0.00005 0.00011 -0.00030 -0.00014 0.00042 0.00019 0.00070 0.00046 -0.00023 -0.00006 -0.00042 -0.00024 0.00003 0.00018 -0.00038 -0.00023 -0.00032 -0.00030 0.00024 0.00026 -0.00009 -0.00017 0.00015 0.00006 -0.00020 0.00010 -0.00037 -0.00008 -0.00026 -0.00017 -0.00041 -0.00032 0.00048 0.00019 0.00046 0.00017 3.92660 2.66909 2.86316 2.85815 2.08035 2.70134 2.65353 2.70157 2.65301 2.78685 2.64923 2.66534 2.68021 2.06825 2.67884 2.06997 2.65786 2.67657 2.06676 2.67494 2.06838 2.06707 2.67708 2.06980 2.07026 1.93645 1.94512 1.75572 1.81967 2.00265 2.00830 1.89840 2.26277 2.12189 1.91337 2.26015 2.10951 1.90777 2.05754 2.31769 1.88555 2.10385 2.29359 2.07302 2.10641 2.10354 2.07058 2.10772 2.10467 2.08262 2.06962 2.13094 2.06664 2.10735 2.10919 2.10808 2.09459 2.08052 2.07491 2.08826 2.12001 2.10428 2.09008 2.08882 2.11150 2.08622 2.08546 -2.09219 1.06630 0.00368 -3.12102 2.21605 -0.90865 2.08615 -1.07408 -0.00387 3.11909 -2.21272 0.91024 -0.00223 -3.12613 3.12409 0.00019 3.12360 -0.04050 0.00078 3.11986 0.00266 3.12548 -3.12218 0.00063 -3.12212 0.04115 -0.00097 -3.12089 -0.00026 -3.12029 3.12003 -0.00001 3.13513 -0.00126 0.01630 -3.12010 0.00132 -3.13690 3.11911 -0.01912 -0.00073 3.13735 -3.11986 0.01822 -0.00066 -3.13754 3.11930 -0.01758 -3.13512 0.00689 0.00131 -3.13987 -0.00296 3.13821 3.13527 -0.00675 -0.00028 3.14089 -3.13839 0.00278 0.00267 -3.13850 3.13956 -0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000510 0.000064 0.008326 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.063035e-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 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 3 10 4 5 16 6 8 7 9 7 10 11 12 17 14 18 13 15 19 13 20 21 15 22 23 2.077 1.4132 1.5151 1.5124 1.101 1.4294 1.4042 1.4295 1.4039 1.4747 1.4018 1.4105 1.4181 1.0945 1.4174 1.0954 1.4062 1.4162 1.0936 1.4157 1.0945 1.0938 1.4167 1.0953 1.0955 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 1 1 1 4 4 5 3 3 6 3 3 7 4 4 7 5 5 6 4 4 12 5 5 14 2 2 6 7 7 15 8 8 13 10 10 12 9 9 15 11 11 14 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 4 5 16 5 16 16 6 8 8 7 9 9 7 10 10 6 11 11 12 17 17 14 18 18 6 13 13 15 19 19 13 20 20 12 21 21 15 22 22 14 23 23 111.0075 111.5139 100.5958 104.258 114.689 115.007 108.7684 129.6531 121.5717 109.6305 129.4927 120.8684 109.3098 117.8646 132.8157 108.0331 120.5441 131.4119 118.7838 120.6718 120.5313 118.6291 120.7543 120.6042 119.2888 118.572 122.1385 118.4038 120.723 120.8729 120.7884 120.0203 119.1909 118.853 119.6793 121.4677 120.5699 119.764 119.6656 120.9846 119.5433 119.4721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 = 0.0001|-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 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 1 1 5 5 16 16 1 1 4 4 16 16 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 10 10 4 4 7 7 5 5 6 6 4 4 17 17 5 5 18 18 2 2 6 6 7 7 19 19 8 8 20 20 9 9 22 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 13 13 13 13 15 15 15 6 8 6 8 6 8 7 9 7 9 7 9 7 10 7 10 12 17 12 17 6 11 6 11 14 18 14 18 5 11 5 11 2 13 2 13 15 19 15 19 13 20 13 20 15 22 15 22 12 21 12 21 14 23 14 23 10 21 10 21 11 23 11 -120.0272 60.9301 0.1653 -178.8774 126.8112 -52.2315 119.6773 -61.3923 -0.1741 178.7562 -126.6214 52.3089 -0.1003 -179.0991 179.0346 0.0358 178.962 -2.3505 0.0259 178.7133 0.1196 179.0521 -178.9188 0.0138 -178.8755 2.398 -0.0493 -178.7758 -0.0116 -178.7857 178.7817 0.0075 179.6055 -0.0832 0.8937 -178.795 0.0892 -179.728 178.7357 -1.0814 -0.0434 179.7467 -178.7328 1.0574 -0.0191 -179.7505 178.7094 -1.022 -179.6241 0.4044 0.0668 -179.9047 -0.1581 179.8007 179.6588 -0.3824 -0.0014 179.9696 -179.7933 0.1777 0.1251 -179.8338 179.8568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.04150319999985 AuxInfo=1/0/N:15,14,12,11,9,8,13,7,5,4,10,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s5;s2s6;s7;s8;s10s12;s9;s11s14;s3;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.104317 0.000000 1.971979 4.759360 0.000000 2.879212 3.641859 1.511129 0.000000 2.885817 4.415480 1.508208 2.371513 0.000000 3.873554 2.356701 2.404763 1.430996 2.347324 0.000000 3.880795 3.067641 2.409586 2.356338 1.431612 1.468476 0.000000 3.469393 4.136839 2.610547 1.383889 3.732619 2.458039 3.675252 0.000000 3.484523 5.512569 2.609432 3.733027 1.383361 3.663918 2.450400 5.068308 0.000000 5.028611 1.331840 3.703285 2.413951 3.719122 1.388066 2.624673 2.805221 4.994660 0.000000 5.056643 3.220429 3.720974 3.719477 2.444120 2.604678 1.386418 4.991737 2.843800 3.345221 0.000000 4.747933 3.616406 3.855022 2.402051 4.715593 2.810912 4.256135 1.408631 6.096552 2.412481 5.391357 0.000000 5.410111 2.351207 4.291927 2.794579 4.726800 2.440517 3.868168 2.440941 6.082047 1.407023 4.732856 1.392875 0.000000 4.761158 5.578926 3.848605 4.706931 2.396331 4.233470 2.788557 6.088361 1.407942 5.393173 2.440265 6.932252 6.655743 0.000000 5.406716 4.614665 4.271122 4.699399 2.778385 3.827458 2.400420 6.055092 2.436730 4.724745 1.407916 6.637524 6.092722 1.393914 0.000000 2.513710 5.486601 1.112270 2.195426 2.193567 3.186245 3.191075 2.989499 2.990664 4.409482 4.430240 4.290185 4.874283 4.287309 4.857699 0.000000 3.334915 5.225717 2.899781 2.156686 4.272309 3.448808 4.510859 1.089024 5.502045 3.894158 5.875677 2.172926 3.424724 6.668586 6.820923 3.026522 0.000000 3.358319 6.508741 2.903871 4.278021 2.157876 4.503495 3.444370 5.507129 1.088592 5.876699 3.932308 6.679985 6.849736 2.173884 3.422813 3.033182 5.744517 0.000000 5.923232 2.661440 4.572863 4.266321 3.442036 2.935717 2.163805 5.392594 3.931510 3.213314 1.087829 5.517862 4.611702 3.421325 2.168100 5.300933 6.374210 5.019966 0.000000 5.452810 4.499105 4.759666 3.387876 5.744094 3.901814 5.344740 2.161672 7.117032 3.403076 6.478279 1.090909 2.152043 8.000980 7.728299 5.088132 2.491264 7.638327 6.570079 0.000000 6.455976 2.598844 5.380294 3.884356 5.753441 3.423176 4.782729 3.429759 7.086963 2.171896 5.476084 2.162201 1.089779 7.561903 6.872812 5.947887 4.325902 7.894285 5.168435 2.487220 0.000000 5.471842 6.616995 4.755367 5.736524 3.382232 5.320907 3.877758 7.110083 2.160118 6.478328 3.423923 8.000801 7.744954 1.089259 2.155199 5.088313 7.629001 2.493187 4.314872 9.062854 8.648345 0.000000 6.452602 5.129765 5.359809 5.726879 3.868206 4.743784 3.385594 7.060820 3.421103 5.473089 2.158851 7.544678 6.872994 2.154267 1.089864 5.931055 7.866340 4.318672 2.482460 8.633274 7.558049 2.479158 0.000000 0.5565926 0.4535836 0.2621881 -9.92705 -9.92445 -9.92128 -9.92087 -9.91607 -9.91427 -9.91306 -9.91246 -9.91205 -1.15030 -0.83741 -0.79082 -0.76846 -0.73283 -0.70158 -0.69181 -0.66871 -0.63208 -0.59012 -0.55672 -0.54227 -0.53925 -0.49147 -0.47461 -0.45862 -0.44083 -0.43021 -0.42152 -0.40856 -0.40646 -0.39490 -0.38999 -0.37616 -0.35372 -0.34012 -0.33690 -0.32723 -0.32361 -0.31885 -0.30461 -0.27155 -0.25566 -0.24584 -0.23418 -0.22884 -0.20932 -0.08946 -0.06589 -0.03902 -0.01523 -0.00845 0.03978 0.04263 0.05522 0.06631 0.08809 0.10812 0.11073 0.12507 0.13034 0.13260 0.13319 0.13776 0.15150 0.16104 0.17761 0.18502 0.19866 0.20236 0.21839 0.23224 0.24104 0.24678 0.25362 0.26247 0.27618 0.27945 0.29864 0.30319 0.30987 0.31763 0.32317 0.33857 0.33897 0.34880 0.35535 0.35855 0.36723 0.37109 0.37608 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1.02040 0.76198 -0.45508 -0.06792 -0.12558 0.22356 -0.43300 0.07762 -0.42966 0.24961 0.19226 1.08190 -1.43241 1.18511 0.62692 2.58192 0.24368 0.22672 0.86626 0.58182 -1.09211 -0.50560 0.03715 0.64978 -1.00123 -0.11617 -0.39031 -0.08473 -0.25369 0.22310 -0.58606 -0.24500 -0.10184 -1.04230 -0.12952 -0.11502 0.96722 2.00186 -0.49663 1.78313 0.11761 -0.43607 -2.05325 -1.59246 1.28261 1.13895 -1.11521 -0.00775 -2.61782 0.23691 0.18156 -0.07094 0.00478 -0.05563 -0.06587 -0.02541 0.10825 -0.01775 0.05173 -0.02332 0.08999 0.02668 0.00587 0.04577 0.01526 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 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 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 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 H 1S|2S|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 1.21443 0.77379 1.36426 1.14734 1.14301 0.55601 0.35364 0.34523 0.03019 0.02379 0.02313 1.13091 0.86137 1.02296 0.90671 1.42370 1.14088 1.38601 0.48630 0.31885 0.48929 1.17438 0.81391 0.70682 0.93647 0.90397 0.84175 0.85250 0.23671 0.12664 0.25876 1.17436 0.81372 0.75656 0.37653 0.92270 0.89158 0.78545 -0.13182 -0.19051 0.19513 1.17434 0.81373 0.75521 0.37186 0.93066 0.88489 0.79098 -0.11687 -0.16511 0.19238 1.17426 0.81373 0.75051 0.44723 0.91795 0.91808 0.80889 -0.00993 0.00238 0.22845 1.17432 0.81372 0.75662 0.42443 0.90162 0.93207 0.78845 -0.07849 -0.13866 0.20171 1.17431 0.81401 0.74895 0.56288 0.92158 0.94808 0.77448 0.04895 0.19767 0.22757 1.17433 0.81399 0.75138 0.55998 0.93099 0.94446 0.76262 0.05254 0.17274 0.22801 1.17438 0.81382 0.78004 0.26605 0.97878 0.71537 0.84963 -0.03670 0.04204 0.17753 1.17433 0.81400 0.75124 0.54827 0.92554 0.94717 0.76448 0.07981 0.17476 0.23053 1.17439 0.81413 0.75708 0.50392 0.94598 0.91220 0.76014 0.12891 -0.04608 0.23370 1.17432 0.81411 0.75093 0.53912 0.91626 0.93767 0.78975 0.11072 0.11079 0.25091 1.17438 0.81413 0.75640 0.51373 0.94559 0.91356 0.76123 0.15689 -0.03406 0.23607 1.17439 0.81410 0.75674 0.51484 0.92629 0.93408 0.75652 0.02977 0.08251 0.23613 0.50217 0.17892 0.51652 0.22303 0.51747 0.22401 0.51673 0.21206 0.51693 0.24746 0.51167 0.23199 0.51836 0.24716 0.51816 0.24770 0.1847 -0.1678 1.3928 1.4150 -78.6960 -95.6951 -98.4669 2.9813 -0.2320 4.4351 12.2566 -4.7424 -7.5142 2.9813 -0.2320 4.4351 21.2017 -105.7216 21.8260 -1.4860 -34.6418 8.4680 6.1017 -27.5299 13.7515 -2.0926 -2151.4240 -1866.9725 -224.2947 27.9900 -14.8204 68.4743 84.2158 -12.5625 74.5386 -669.3620 -508.9382 -331.6269 44.4820 3.0888 -1.8981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.04150319999985 AuxInfo=1/0/N:15,14,12,11,9,8,13,7,5,4,10,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s5;s2s6;s7;s8;s10s12;s9;s11s14;s3;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243791 0.000000 2.076957 4.818381 0.000000 2.977501 3.722340 1.515109 0.000000 2.984149 4.456871 1.512426 2.389921 0.000000 3.951395 2.429129 2.394245 1.429418 2.350201 0.000000 3.963481 3.099187 2.404921 2.368977 1.429520 1.474693 0.000000 3.584711 4.233304 2.642506 1.404244 3.773007 2.473255 3.705739 0.000000 3.596176 5.552436 2.638056 3.772420 1.403947 3.686550 2.464552 5.130666 0.000000 5.118833 1.413208 3.710080 2.425180 3.733205 1.401842 2.636269 2.820155 5.025181 0.000000 5.159918 3.208317 3.743148 3.753456 2.466224 2.629790 1.410455 5.039749 2.866652 3.360544 0.000000 4.863338 3.715089 3.889884 2.429124 4.757795 2.835575 4.289762 1.418109 6.159520 2.429559 5.435344 0.000000 5.519260 2.423929 4.317161 2.818927 4.753984 2.457617 3.885833 2.463800 6.126536 1.406204 4.750995 1.415652 0.000000 4.873972 5.602459 3.883989 4.755042 2.426324 4.268171 2.816573 6.157166 1.417407 5.429762 2.465437 7.000095 6.701529 0.000000 5.521541 4.605680 4.306096 4.744129 2.810636 3.858857 2.428028 6.116537 2.461424 4.748927 1.416195 6.693773 6.121773 1.416698 0.000000 2.523250 5.603504 1.100957 2.213854 2.215249 3.222325 3.233158 3.014600 3.014713 4.463534 4.500618 4.336912 4.934895 4.335578 4.928367 0.000000 3.446997 5.327627 2.938351 2.176630 4.316712 3.465647 4.543876 1.094454 5.569800 3.914466 5.929225 2.187642 3.455893 6.742780 6.889258 3.033057 0.000000 3.461795 6.559291 2.934968 4.317168 2.177985 4.526535 3.460881 5.570966 1.095354 5.910790 3.961870 6.746057 6.899935 2.188533 3.455753 3.033856 5.814129 0.000000 6.016064 2.605385 4.585957 4.285197 3.461389 2.949379 2.182107 5.419785 3.960295 3.208844 1.093650 5.537757 4.603418 3.458708 2.188879 5.370095 6.407806 5.055520 0.000000 5.580593 4.591850 4.809031 3.424175 5.795805 3.930032 5.382855 2.182232 7.190542 3.419116 6.524016 1.094527 2.171054 8.076247 7.788228 5.143495 2.521766 7.717687 6.587999 0.000000 6.567871 2.639752 5.408043 3.912600 5.776258 3.438490 4.792921 3.461978 7.124417 2.167241 5.477474 2.194777 1.093787 7.595513 6.884217 6.015737 4.370216 7.940219 5.139267 2.520554 0.000000 5.591480 6.639656 4.801931 5.792814 3.420935 5.361816 3.911764 7.187955 2.179453 6.520256 3.451862 8.076440 7.796726 1.095270 2.177752 5.140626 7.713797 2.518850 4.356755 9.146808 8.686731 0.000000 6.569070 5.114261 5.400514 5.778332 3.906063 4.784958 3.422745 7.127991 3.448324 5.505403 2.176178 7.606317 6.906586 2.175860 1.095514 6.009844 7.940192 4.353904 2.517612 8.696853 7.571104 2.497782 0.000000 0.5413881 0.4347226 0.2541220 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5565 NPrTT= 28527 LenC2= 5260 LenP2D= 18372. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 3.79D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -612.459038907001 -612.508403588574 -0.049364681573 -612.622212584360 -0.113808995786 -612.631394689606 -0.009182105246 -612.642581794326 -0.011187104720 -612.643498220643 -0.000916426317 -612.643535986756 -0.000037766113 -612.643548659978 -0.000012673222 -612.643549672363 -0.000001012385 -612.643549804559 -0.000000132196 -612.643549819735 -0.000000015176 -612.643549822179 -0.000000002444 -612.643549822206 -0.000000000027 -612.643549822203 0.000000000003 -612.643549822 14 6.013868084146e+02 -3.176997966328e+03 1.086096175707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.26513714e-02 -6.60091074e-02 5.47977543e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 9 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001977560 0.019679941 -0.014340160 -0.012626836 -0.059726235 -0.008884542 0.001226027 -0.011357583 0.017244122 -0.008117031 -0.006542639 0.001308817 0.010668370 -0.004411192 0.000803250 -0.004866944 0.014926169 0.001900012 0.008636674 0.013522461 0.001798172 0.006785987 0.007146585 0.002040017 -0.007260197 0.003988008 0.001847141 0.017007493 0.040727463 0.006071717 -0.004742685 -0.013502623 -0.002070839 0.010278674 0.010534669 0.001455658 -0.000679289 -0.007394379 -0.001176406 -0.011647349 0.007692222 0.001211550 -0.000711862 -0.013049719 -0.001939902 0.000295024 -0.000206822 -0.006452306 0.000701545 0.003674596 0.000303918 -0.001739849 0.004196422 0.000378676 0.002347243 -0.003491794 -0.000416958 0.002960144 0.000125418 -0.000024917 0.000588670 -0.003581012 -0.000564116 -0.004360191 -0.000161269 -0.000017760 -0.002766060 -0.002788685 -0.000475143 0.059726235 0.011261231 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.653149512344 -612.653271025387 -0.000121513043 -612.653269610667 0.000001414720 -612.653271768191 -0.000002157525 -612.653271809690 -0.000000041499 -612.653271832864 -0.000000023173 -612.653271833439 -0.000000000575 -612.653271833645 -0.000000000206 -612.653271833664 -0.000000000019 -612.653271834 9 6.007189788432e+02 -3.155971043130e+03 1.075976893960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 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 H 1S|2S|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 1.21639 0.77089 1.35665 1.13574 1.14538 0.56718 0.37654 0.37313 0.03227 0.02388 0.02458 1.13098 0.86133 1.02530 0.91818 1.41327 1.11515 1.38736 0.49522 0.35408 0.50296 1.17448 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0.92126 0.92624 0.75032 0.02664 0.08400 0.23785 0.50638 0.17026 0.51346 0.22777 0.51416 0.23093 0.51300 0.21473 0.51433 0.24910 0.50899 0.23386 0.51520 0.25253 0.51521 0.25253 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 Br F C C C C C C C C C C C C C H H H H H H H H -0.022636 -0.203843 -0.814670 0.382691 0.354797 0.001403 0.220354 -0.404112 -0.381753 0.217430 -0.395723 -0.195696 -0.371286 -0.234982 -0.219528 0.323362 0.258766 0.254916 0.272269 0.236571 0.257150 0.232263 0.232258 0.00000 8.58537627e-02 -7.39481530e-02 6.62903526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2182 -0.1880 1.6849 1.7094 -77.0215 -97.5518 -99.2826 3.7782 -0.2000 5.1218 14.2639 -6.2665 -7.9973 3.7782 -0.2000 5.1218 22.8363 -110.6216 25.9373 -2.0845 -36.6084 11.6353 6.3799 -29.2290 17.8555 -2.4457 -2150.4437 -1963.2566 -244.8861 32.0406 -16.8602 75.6666 102.7731 -14.2200 87.0003 -685.5681 -519.6133 -349.7777 50.7563 3.1832 -1.3827 0 -612.6532718 8.826E-9 1.582E-4 10.6048236,-4.659006,-5.9458176,2.8089897,-0.1487227,3.8079239 C01 [X(C13H8Br1F1)] 0.0858538 -0.0739482 0.6629035 @ -0.000017834 0.000095441 -0.000128634 0.000135582 0.000489096 0.000067642 0.000030941 -0.000024723 0.000279328 0.000008305 -0.000081349 -0.000068853 -0.000062329 -0.000020066 -0.000060071 0.000092651 0.000291402 0.000036587 0.000038660 -0.000012828 0.000003369 -0.000129248 0.000138809 0.000016013 0.000104510 0.000084039 -0.000006286 -0.000291480 -0.000926379 -0.000124412 0.000119986 -0.000011206 -0.000003309 0.000149482 -0.000176506 -0.000032586 0.000070917 0.000320135 0.000054371 -0.000088544 -0.000104461 -0.000000869 -0.000128745 -0.000001844 -0.000005809 0.000004882 0.000008557 -0.000050767 0.000028067 0.000010715 0.000014810 -0.000035824 0.000011628 0.000015607 -0.000028682 -0.000041866 -0.000001906 0.000006102 0.000020098 0.000008461 0.000001112 -0.000061877 -0.000014650 -0.000020031 0.000027643 0.000011159 0.000011522 -0.000034459 -0.000009197 255.04150319999985 AuxInfo=1/0/N:15,14,12,11,9,8,13,7,5,4,10,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s5;s2s6;s7;s8;s10s12;s9;s11s14;s3;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000259937 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H8BrF)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.04150319999985 0 1 AuxInfo=1/0/N:15,14,12,11,9,8,13,7,5,4,10,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s5;s2s6;s7;s8;s10s12;s9;s11s14;s3;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24566.inp" -scrdir="/scratch/" chk=000259937-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 000259937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 19 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 18.9984033 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 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000948 0.000158 0.008430 0.002451 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.161535e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.6219019029 167 387 167 51 51 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 23 23 23 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 0 255.04150319999985 AuxInfo=1/0/N:15,14,12,11,9,8,13,7,5,4,10,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s5;s2s6;s7;s8;s10s12;s9;s11s14;s3;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.243791 0.000000 2.076958 4.818381 0.000000 2.977501 3.722340 1.515109 0.000000 2.984149 4.456871 1.512426 2.389921 0.000000 3.951395 2.429129 2.394244 1.429418 2.350201 0.000000 3.963482 3.099187 2.404922 2.368978 1.429521 1.474693 0.000000 3.584710 4.233304 2.642506 1.404243 3.773007 2.473254 3.705740 0.000000 3.596176 5.552436 2.638055 3.772420 1.403947 3.686550 2.464553 5.130666 0.000000 5.118833 1.413209 3.710080 2.425180 3.733205 1.401842 2.636269 2.820154 5.025181 0.000000 5.159917 3.208317 3.743148 3.753456 2.466224 2.629789 1.410454 5.039748 2.866652 3.360544 0.000000 4.863338 3.715090 3.889884 2.429125 4.757795 2.835575 4.289762 1.418110 6.159520 2.429559 5.435343 0.000000 5.519260 2.423930 4.317162 2.818928 4.753985 2.457617 3.885833 2.463800 6.126536 1.406205 4.750995 1.415652 0.000000 4.873973 5.602458 3.883988 4.755041 2.426323 4.268171 2.816572 6.157165 1.417407 5.429761 2.465437 7.000095 6.701529 0.000000 5.521541 4.605679 4.306096 4.744129 2.810636 3.858857 2.428027 6.116536 2.461424 4.748927 1.416195 6.693773 6.121773 1.416698 0.000000 2.523250 5.603504 1.100957 2.213853 2.215248 3.222324 3.233159 3.014600 3.014712 4.463534 4.500618 4.336912 4.934895 4.335577 4.928367 0.000000 3.446997 5.327627 2.938351 2.176630 4.316712 3.465647 4.543876 1.094454 5.569800 3.914466 5.929224 2.187642 3.455893 6.742780 6.889257 3.033057 0.000000 3.461796 6.559290 2.934967 4.317168 2.177984 4.526533 3.460881 5.570965 1.095353 5.910789 3.961869 6.746057 6.899935 2.188532 3.455753 3.033855 5.814129 0.000000 6.016065 2.605385 4.585958 4.285197 3.461390 2.949379 2.182107 5.419785 3.960295 3.208845 1.093651 5.537757 4.603418 3.458708 2.188879 5.370095 6.407807 5.055519 0.000000 5.580593 4.591851 4.809032 3.424175 5.795806 3.930033 5.382856 2.182233 7.190542 3.419116 6.524016 1.094527 2.171054 8.076247 7.788228 5.143495 2.521766 7.717687 6.587999 0.000000 6.567871 2.639753 5.408044 3.912600 5.776259 3.438490 4.792921 3.461978 7.124417 2.167242 5.477474 2.194777 1.093787 7.595513 6.884217 6.015736 4.370215 7.940219 5.139268 2.520554 0.000000 5.591481 6.639655 4.801930 5.792814 3.420935 5.361816 3.911763 7.187955 2.179453 6.520256 3.451862 8.076440 7.796727 1.095270 2.177752 5.140627 7.713798 2.518850 4.356754 9.146809 8.686731 0.000000 6.569071 5.114261 5.400514 5.778332 3.906063 4.784958 3.422745 7.127991 3.448325 5.505403 2.176178 7.606317 6.906586 2.175861 1.095515 6.009845 7.940192 4.353904 2.517611 8.696853 7.571104 2.497782 0.000000 C13H8BrF 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 0 255.04150319999985 AuxInfo=1/0/N:15,14,12,11,9,8,13,7,5,4,10,6,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23BrFCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s4;s5s6;s4;s5;s2s6;s7;s8;s10s12;s9;s11s14;s3;s8;s9;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5413881 0.4347226 0.2541220 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= 5565 NPrTT= 28527 LenC2= 5260 LenP2D= 18372. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 3.79D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -612.486782803789 -612.524768276494 -0.037985472705 -612.633554724500 -0.108786448007 -612.642679813778 -0.009125089277 -612.652037983086 -0.009358169308 -612.653204734342 -0.001166751256 -612.653267823528 -0.000063089186 -612.653281096705 -0.000013273177 -612.653282380433 -0.000001283728 -612.653282520258 -0.000000139825 -612.653282534584 -0.000000014326 -612.653282536964 -0.000000002379 -612.653282537009 -0.000000000045 -612.653282536998 0.000000000010 -612.653282537 14 6.007188643708e+02 -3.155971079065e+03 1.075977030254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=100874677. IVT= 104539 IEndB= 104539 NGot= 939524096 MDV= 841020152 LenX= 841020152 LenY= 840991822 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523695 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=100777239. 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 8.22D-15 1.39D-09 XBig12= 5.29D+02 1.10D+01. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.22D-15 1.39D-09 XBig12= 8.20D+01 1.88D+00. 69 vectors produced by pass 2 Test12= 8.22D-15 1.39D-09 XBig12= 7.25D-01 9.98D-02. 69 vectors produced by pass 3 Test12= 8.22D-15 1.39D-09 XBig12= 2.99D-04 1.79D-03. 59 vectors produced by pass 4 Test12= 8.22D-15 1.39D-09 XBig12= 7.90D-08 2.70D-05. 11 vectors produced by pass 5 Test12= 8.22D-15 1.39D-09 XBig12= 8.93D-12 3.48D-07. 2 vectors produced by pass 6 Test12= 8.22D-15 1.39D-09 XBig12= 1.64D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 350 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.408 17.883 206.834 5.862 -6.942 75.544 400.710 17.394 416.254 26.449 -25.663 131.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1234.800S 2018-02-20T13:51:21.000+01:00 -24.28349 -10.00134 -9.97714 -9.93887 -9.93820 -9.93290 -9.93069 -9.93029 -9.92967 -9.92576 -9.92146 -9.92004 -9.91938 -9.91861 -1.11045 -0.83570 -0.78889 -0.75828 -0.72885 -0.70097 -0.69147 -0.66903 -0.63429 -0.59010 -0.55505 -0.54193 -0.53778 -0.48722 -0.47104 -0.45723 -0.43796 -0.42555 -0.41066 -0.40783 -0.39877 -0.39273 -0.38962 -0.37466 -0.35273 -0.34235 -0.33356 -0.32646 -0.32366 -0.32245 -0.30693 -0.27281 -0.25401 -0.24388 -0.23609 -0.23247 -0.21276 -0.10624 -0.07301 -0.04547 -0.02305 -0.01606 0.03345 0.03921 0.04496 0.05391 0.08156 0.10022 0.10617 0.12085 0.12200 0.12533 0.12804 0.13193 0.14498 0.15645 0.17159 0.17661 0.19204 0.19579 0.22125 0.22888 0.23514 0.24090 0.24997 0.25950 0.27070 0.27688 0.29331 0.29624 0.30871 0.31385 0.32028 0.33343 0.33450 0.34412 0.35048 0.35155 0.35775 0.36533 0.37143 0.37754 0.38614 0.39244 0.39768 0.40220 0.41256 0.41831 0.42277 0.42920 0.43256 0.44875 0.46121 0.46593 0.48517 0.50552 0.51222 0.51348 0.52330 0.54086 0.55020 0.56332 0.58635 0.58950 0.59756 0.61806 0.62777 0.66890 0.68066 0.71289 0.72918 0.77652 0.80566 0.83621 0.89422 0.91018 0.91365 0.92274 0.94390 0.95093 0.98147 0.99349 0.99713 0.99973 1.04708 1.08442 1.12494 1.14791 1.16742 1.18183 1.20771 1.21634 1.23899 1.31550 1.32601 1.41955 1.45290 1.92713 6.44282 22.24204 22.43268 22.50818 22.53588 22.57214 22.59871 22.61026 22.64582 22.67354 22.69359 22.71955 22.77067 22.79285 52.98302 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 Br F C C C C C C C C C C C C C H H H H H H H H -0.022551 -0.203841 -0.814855 0.382737 0.354937 0.001153 0.220338 -0.404210 -0.381790 0.217461 -0.395492 -0.195606 -0.371321 -0.234985 -0.219491 0.323362 0.258819 0.254901 0.272240 0.236537 0.257170 0.232255 0.232232 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 Br F C C C C C C C C C C C C C -0.022551 -0.203841 -0.491493 0.382737 0.354937 0.001153 0.220338 -0.145390 -0.126888 0.217461 -0.123252 0.040931 -0.114151 -0.002730 0.012741 0.00000 -1.86613361e-01 4.87440479e-02 6.44124801e-01 1.95407923e+02 1.78833228e+01 2.06834152e+02 5.86195766e+00 -6.94192499e+00 7.55436670e+01 -6.9585 -4.7774 0.0005 0.0007 0.0009 3.7857 51.1812 90.9727 98.8015 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 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