Gaussian 09 GINC-KIMIK2027 CBGUSER 000274960 EM64L-G09RevD.01 9-Mar-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 299.0543031999998 0 1 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11597.inp" -scrdir="/scratch/" chk=000274960.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 000274960 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 79 19 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 17 17 16 18 10 8 10 19 15 25 26 7 8 11 9 13 12 10 14 16 20 15 21 17 22 18 23 16 18 24 1.8923 1.3351 1.2159 1.4054 1.4296 1.0253 1.3775 1.0053 1.0074 1.4562 1.4253 1.4117 1.4113 1.4185 1.4067 1.4756 1.4097 1.3793 1.0961 1.4063 1.0849 1.3857 1.0916 1.3866 1.0951 1.4284 1.4079 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 15 15 25 7 7 8 6 6 9 4 4 6 7 7 10 3 3 4 6 6 16 8 8 15 7 7 17 9 9 18 5 5 12 1 1 11 13 13 18 2 2 14 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 25 26 26 8 11 11 9 13 13 6 12 12 10 14 14 4 9 9 16 20 20 15 21 21 17 22 22 18 23 23 12 16 16 11 15 15 18 24 24 14 17 17 123.7674 119.2291 117.0035 120.5407 123.0266 116.4324 119.8911 122.2826 117.8263 119.6174 121.8834 118.4992 119.3056 118.9194 121.775 121.3282 121.1399 117.5319 116.8593 127.0503 116.0903 120.8613 119.1352 120.0034 119.3183 120.4199 120.2617 121.1829 119.3535 119.4636 118.0376 119.6568 122.3056 121.6669 119.4322 118.9009 122.0207 116.6611 121.3181 118.4682 120.9291 120.6027 119.0252 118.3025 122.6723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 19 8 8 19 19 25 25 26 26 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 7 7 14 14 7 7 10 10 6 6 20 20 8 8 21 21 7 7 22 22 9 9 23 23 5 5 12 12 13 13 24 24 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 8 8 8 8 10 10 10 10 15 15 15 15 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 13 13 13 13 12 12 12 12 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 6 12 6 12 3 9 3 9 12 16 12 16 9 13 9 13 4 12 4 12 16 20 16 20 10 14 10 14 17 22 17 22 15 21 15 21 3 4 3 4 18 23 18 23 1 15 1 15 5 16 5 16 18 24 18 24 2 17 2 17 1 11 1 11 2 14 2 14 -0.0161 179.9862 179.9883 -0.0094 179.951 0.0428 -0.0533 -179.9615 0.0899 -179.9302 179.9046 -0.1155 0.009 -179.9829 179.9997 0.0079 -0.0114 179.9863 179.9975 -0.0049 -179.9889 0.0078 0.0021 179.9988 0.0198 -179.9884 -179.9881 0.0037 179.9907 -0.0075 -0.0013 -179.9995 -179.9952 -0.0032 0.0072 179.9992 -179.9415 -0.0442 0.0664 179.9637 -0.0044 -179.9986 179.9877 -0.0065 -179.9972 -0.0017 0.0061 -179.9983 179.9735 -0.0065 -0.0185 -179.9985 -0.0003 -179.9986 179.9979 -0.0005 -179.9967 0.0028 -0.0027 179.9968 0.0191 -179.9766 179.9996 0.0039 179.9991 -0.0004 -0.0026 179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7626 NPrTT= 39447 LenC2= 6907 LenP2D= 23419. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 2.28D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01185 0.01318 0.01466 0.01600 0.01629 0.01698 0.01731 0.01798 0.01819 0.01868 0.01930 0.01990 0.01990 0.02002 0.02015 0.02025 0.02040 0.02090 0.02105 0.02127 0.02142 0.02179 0.02192 0.15245 0.16000 0.16000 0.16000 0.16000 0.16009 0.16033 0.16054 0.17943 0.20546 0.22460 0.23124 0.23765 0.24020 0.24373 0.24713 0.25000 0.25000 0.25000 0.25065 0.25290 0.28672 0.33544 0.34143 0.34248 0.34648 0.34669 0.35365 0.35448 0.37905 0.39151 0.40065 0.40762 0.41036 0.42442 0.43266 0.43385 0.43610 0.44279 0.44348 0.45681 0.46445 0.46759 0.47015 0.48154 0.48944 0.49539 0.51979 0.91203 RFO step: Lambda=-3.92187767D-06. 1 2 0.00075392 0.00000062 0.00000046 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.71982 2.65877 2.39951 2.64984 2.65322 1.93634 2.61623 1.91949 1.92326 2.77258 2.70632 2.68553 2.71029 2.69737 2.66811 2.80685 2.67859 2.63831 2.06537 2.68136 2.07332 2.65143 2.06693 2.63448 2.06765 2.70851 2.66920 2.06764 2.20273 2.08106 1.99939 2.11037 2.09675 2.07607 2.07949 2.16157 2.04213 2.08170 2.14765 2.05383 2.07642 2.08688 2.11989 2.12055 2.11691 2.04572 2.10031 2.17740 2.00548 2.11886 2.09593 2.06839 2.11691 2.09034 2.07593 2.11921 2.09958 2.06439 2.06838 2.08097 2.13384 2.11877 2.12530 2.03912 2.07528 2.07845 2.12946 2.07344 2.11993 2.08981 2.08410 2.06449 2.13459 0.00007 -3.14151 -3.14153 0.00007 -3.14125 -0.00021 0.00036 3.14139 0.00043 -3.14124 3.14126 -0.00041 -0.00005 3.14151 -3.14159 -0.00003 0.00007 -3.14153 -3.14157 0.00001 3.14154 -0.00005 0.00000 -3.14159 -0.00010 3.14153 3.14153 -0.00003 -3.14154 0.00003 0.00002 3.14159 3.14158 -0.00003 0.00000 3.14158 3.14123 0.00022 -0.00040 -3.14141 0.00002 3.14159 -3.14154 0.00003 3.14157 -0.00002 -0.00003 3.14157 3.14150 -0.00002 -0.00008 3.14159 0.00000 3.14159 -3.14157 0.00001 3.14158 0.00000 0.00001 -3.14157 0.00011 -3.14148 -3.14156 0.00003 -3.14159 -0.00001 0.00001 -3.14159 0.00003 0.00045 -0.00006 0.00070 0.00017 -0.00017 -0.00006 -0.00016 -0.00006 0.00029 -0.00023 0.00020 -0.00002 0.00000 -0.00005 -0.00025 0.00013 0.00001 -0.00011 0.00034 -0.00018 0.00019 -0.00003 -0.00006 -0.00015 -0.00016 -0.00021 -0.00015 -0.00015 0.00001 0.00015 -0.00010 0.00021 -0.00011 0.00008 -0.00003 -0.00005 0.00012 -0.00019 0.00006 -0.00015 0.00009 0.00006 -0.00013 0.00002 0.00010 0.00004 -0.00027 0.00023 0.00007 -0.00003 -0.00004 -0.00003 -0.00003 0.00006 -0.00003 -0.00004 0.00006 -0.00024 0.00010 0.00014 0.00005 -0.00003 -0.00001 0.00019 -0.00014 -0.00005 -0.00019 0.00009 0.00010 -0.00023 -0.00014 0.00037 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 0.00001 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 0.00002 -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 0.00015 0.00078 0.00038 -0.00004 -0.00072 0.00005 -0.00011 -0.00013 -0.00005 -0.00001 0.00015 -0.00013 0.00001 -0.00018 -0.00024 -0.00022 -0.00015 -0.00009 -0.00004 -0.00001 -0.00003 0.00001 -0.00003 -0.00023 0.00000 -0.00015 -0.00030 -0.00006 -0.00012 -0.00001 0.00013 0.00011 -0.00046 0.00035 0.00006 -0.00006 0.00000 -0.00004 -0.00002 0.00006 -0.00011 -0.00004 0.00015 -0.00029 0.00007 0.00022 -0.00014 -0.00037 0.00051 -0.00034 0.00026 0.00008 -0.00004 0.00006 -0.00002 -0.00001 0.00006 -0.00004 -0.00037 0.00006 0.00031 0.00000 0.00026 -0.00026 -0.00035 -0.00014 0.00049 -0.00030 0.00015 0.00015 -0.00030 -0.00026 0.00056 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 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 -0.00003 0.00002 -0.00003 0.00002 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00072 -0.00005 0.00168 0.00066 -0.00041 -0.00007 -0.00027 -0.00007 0.00073 -0.00061 0.00052 -0.00003 0.00009 0.00001 -0.00059 0.00040 0.00010 -0.00029 0.00086 -0.00045 0.00045 -0.00004 0.00001 -0.00046 -0.00047 -0.00033 -0.00041 -0.00045 -0.00017 0.00062 -0.00071 0.00148 -0.00078 0.00032 -0.00007 -0.00025 0.00038 -0.00073 0.00035 -0.00046 0.00036 0.00011 -0.00052 0.00010 0.00042 0.00027 -0.00101 0.00074 0.00045 -0.00021 -0.00024 -0.00001 -0.00028 0.00029 -0.00011 -0.00027 0.00038 -0.00096 0.00036 0.00059 0.00032 -0.00036 0.00004 0.00093 -0.00059 -0.00034 -0.00072 0.00035 0.00037 -0.00084 -0.00050 0.00134 -0.00029 -0.00030 -0.00019 -0.00020 -0.00123 0.00077 -0.00133 0.00067 -0.00018 -0.00011 0.00012 0.00019 0.00016 0.00029 -0.00004 0.00008 -0.00022 -0.00021 -0.00002 -0.00001 0.00017 0.00014 -0.00003 -0.00006 0.00035 0.00021 0.00024 0.00009 -0.00018 -0.00012 -0.00005 0.00001 0.00006 0.00003 0.00005 0.00002 0.00132 -0.00078 0.00146 -0.00065 -0.00008 0.00002 -0.00021 -0.00012 0.00000 0.00004 0.00003 0.00007 0.00003 -0.00004 0.00006 -0.00001 0.00000 0.00002 -0.00006 -0.00003 0.00005 0.00002 -0.00004 -0.00008 -0.00004 -0.00008 0.00003 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00045 0.00150 0.00033 0.00164 -0.00006 -0.00036 -0.00018 -0.00039 -0.00012 0.00072 -0.00046 0.00039 -0.00002 -0.00009 -0.00022 -0.00081 0.00025 0.00002 -0.00034 0.00086 -0.00049 0.00046 -0.00007 -0.00022 -0.00046 -0.00062 -0.00063 -0.00047 -0.00057 -0.00017 0.00075 -0.00059 0.00102 -0.00043 0.00038 -0.00013 -0.00025 0.00033 -0.00075 0.00041 -0.00058 0.00032 0.00026 -0.00081 0.00017 0.00064 0.00013 -0.00138 0.00125 0.00011 0.00006 -0.00016 -0.00005 -0.00022 0.00027 -0.00013 -0.00021 0.00034 -0.00133 0.00042 0.00091 0.00031 -0.00010 -0.00021 0.00058 -0.00072 0.00014 -0.00102 0.00050 0.00052 -0.00114 -0.00076 0.00190 -0.00028 -0.00029 -0.00018 -0.00019 -0.00120 0.00075 -0.00130 0.00066 -0.00020 -0.00013 0.00015 0.00023 0.00016 0.00028 -0.00004 0.00008 -0.00021 -0.00020 -0.00002 -0.00001 0.00017 0.00014 -0.00003 -0.00006 0.00035 0.00021 0.00023 0.00009 -0.00017 -0.00011 -0.00005 0.00001 0.00005 0.00003 0.00005 0.00002 0.00129 -0.00077 0.00142 -0.00063 -0.00007 0.00002 -0.00021 -0.00012 0.00000 0.00004 0.00003 0.00007 0.00004 -0.00003 0.00006 -0.00001 0.00000 0.00002 -0.00006 -0.00003 0.00005 0.00002 -0.00004 -0.00008 -0.00004 -0.00008 0.00003 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 3.72026 2.66027 2.39984 2.65148 2.65316 1.93598 2.61605 1.91910 1.92314 2.77330 2.70586 2.68592 2.71027 2.69728 2.66788 2.80604 2.67884 2.63832 2.06503 2.68221 2.07284 2.65189 2.06686 2.63426 2.06720 2.70789 2.66857 2.06717 2.20216 2.08089 2.00014 2.10978 2.09777 2.07564 2.07987 2.16144 2.04188 2.08203 2.14691 2.05425 2.07584 2.08719 2.12015 2.11974 2.11708 2.04636 2.10044 2.17602 2.00673 2.11897 2.09599 2.06823 2.11686 2.09012 2.07620 2.11909 2.09937 2.06473 2.06704 2.08140 2.13474 2.11908 2.12520 2.03890 2.07586 2.07772 2.12960 2.07242 2.12043 2.09033 2.08296 2.06373 2.13650 -0.00021 3.14138 3.14147 -0.00012 3.14073 0.00054 -0.00094 -3.14114 0.00023 -3.14137 3.14142 -0.00018 0.00011 -3.14140 3.14155 0.00005 -0.00014 3.14145 3.14159 -0.00001 -3.14148 0.00009 -0.00003 3.14154 0.00025 -3.14145 -3.14143 0.00006 3.14147 -0.00008 -0.00003 -3.14159 -3.14155 0.00001 0.00005 -3.14159 -3.14067 -0.00055 0.00102 3.14114 -0.00005 -3.14158 3.14144 -0.00009 3.14157 0.00002 0.00001 -3.14154 3.14153 -0.00005 -0.00002 3.14158 0.00000 -3.14158 3.14155 -0.00002 -3.14156 0.00001 -0.00003 3.14154 0.00007 -3.14157 -3.14153 0.00002 3.14158 0.00001 -0.00003 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000698 0.000124 0.002762 0.000754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.752121e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 14 14 15 17 17 16 18 10 8 10 19 15 25 26 7 8 11 9 13 12 10 14 16 20 15 21 17 22 18 23 16 18 24 1.9684 1.407 1.2698 1.4022 1.404 1.0247 1.3844 1.0157 1.0177 1.4672 1.4321 1.4211 1.4342 1.4274 1.4119 1.4853 1.4175 1.3961 1.0929 1.4189 1.0972 1.4031 1.0938 1.3941 1.0942 1.4333 1.4125 1.0941 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001 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 8 8 10 15 15 25 7 7 8 6 6 9 4 4 6 7 7 10 3 3 4 6 6 16 8 8 15 7 7 17 9 9 18 5 5 12 1 1 11 13 13 18 2 2 14 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 25 26 26 8 11 11 9 13 13 6 12 12 10 14 14 4 9 9 16 20 20 15 21 21 17 22 22 18 23 23 12 16 16 11 15 15 18 24 24 14 17 17 126.2072 119.2361 114.5566 120.9154 120.1349 118.9498 119.1458 123.8489 117.0053 119.2727 123.0513 117.6759 118.9699 119.5692 121.4609 121.4988 121.2901 117.2111 120.3387 124.7559 114.9055 121.4018 120.0882 118.5101 121.2901 119.7679 118.9419 121.4221 120.2974 118.2806 118.5092 119.231 122.2598 121.3965 121.7708 116.8327 118.9046 119.0862 122.0092 118.7995 121.4633 119.7372 119.4103 118.2865 122.3032 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004 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 10 10 19 19 8 8 19 19 25 25 26 26 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 9 9 4 4 6 6 7 7 14 14 7 7 10 10 6 6 20 20 8 8 21 21 7 7 22 22 9 9 23 23 5 5 12 12 13 13 24 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 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-0.0004 0.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.0543031999998 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.197093 0.000000 8.160875 5.098754 0.000000 6.081892 6.056434 2.256730 0.000000 2.994986 9.804201 7.107979 4.852588 0.000000 4.193227 5.582385 4.109671 2.442922 4.222810 0.000000 5.380760 4.126342 3.659252 2.839191 5.678871 1.456201 0.000000 4.676614 6.399194 3.562945 1.405446 3.701023 1.425329 2.494156 0.000000 6.642681 3.617969 2.411995 2.465066 6.480444 2.478661 1.411335 2.864021 0.000000 6.992413 4.812813 1.215890 1.429602 6.166484 2.898215 2.516900 2.500518 1.475579 0.000000 2.872474 6.460803 5.518429 3.715642 3.690542 1.411688 2.511825 2.429591 3.783242 4.308958 0.000000 4.157483 7.792939 4.677129 2.422056 2.430855 2.474298 3.795547 1.406739 4.270341 3.761839 2.825552 0.000000 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21160 0.79694 1.17135 1.14544 1.36264 0.35604 0.32536 0.55085 0.01839 0.01576 0.02265 1.13092 0.86136 1.02392 0.90580 1.12963 1.42606 1.39240 0.31660 0.48528 0.49566 1.13241 0.85926 0.96760 0.84264 1.24682 1.13708 1.03492 0.37015 0.26289 0.36805 1.15918 0.83104 0.82405 0.77697 0.97463 0.98008 1.15508 0.12859 0.17734 0.47526 1.15900 0.83138 0.81283 0.75388 0.95852 0.99858 1.21463 0.17708 0.24566 0.55468 1.17418 0.81383 0.74305 0.43917 0.91147 0.90110 0.84840 -0.12661 -0.21218 0.23234 1.17430 0.81373 0.75200 0.44178 0.91951 0.92883 0.77835 -0.15795 -0.19566 0.20933 1.17435 0.81384 0.76192 0.33359 0.90782 0.88118 0.79613 -0.10723 -0.10931 0.18596 1.17426 0.81379 0.74834 0.47270 0.92905 0.90277 0.80979 -0.13385 -0.09190 0.23804 1.17445 0.81385 0.79037 0.20138 0.83525 0.92892 0.76031 0.18081 0.14825 0.16317 1.17430 0.81391 0.74797 0.54750 0.91674 0.95091 0.77430 0.04323 0.13477 0.21640 1.17417 0.81414 0.73383 0.55234 0.90190 0.91612 0.86521 0.21029 0.18350 0.28737 1.17432 0.81399 0.74987 0.53573 0.93457 0.93209 0.76947 0.06929 0.10306 0.23916 1.17429 0.81400 0.74662 0.60051 0.93810 0.93930 0.77117 0.18320 0.15928 0.22753 1.17439 0.81399 0.76828 0.28166 0.84973 0.93658 0.79015 -0.08602 -0.49120 0.15694 1.17431 0.81395 0.72322 0.78616 0.88464 0.82170 0.89552 0.25872 0.00129 0.30508 1.17433 0.81407 0.75011 0.55495 0.93056 0.93719 0.77338 0.09761 0.15000 0.24494 1.17440 0.81397 0.78179 0.27067 0.70996 0.97970 0.84613 0.00939 -0.13622 0.18860 0.48859 0.18441 0.51489 0.25808 0.51752 0.24568 0.51991 0.25618 0.50307 0.19977 0.51123 0.23003 0.50072 0.19016 0.49062 0.18820 -5.6719 -0.5988 -0.0039 5.7034 -103.2212 -107.7131 -116.6069 -17.3600 0.0279 -0.0009 5.9592 1.4673 -7.4265 -17.3600 0.0279 -0.0009 -45.1516 34.0108 -0.0080 7.1363 54.3457 -0.1399 57.0239 24.5783 -0.0053 0.0214 -5242.4251 -1856.4787 -128.9624 -357.6471 0.8296 -471.2306 -0.0541 0.0219 -0.0622 -1228.4097 -1039.7692 -352.3382 -0.0953 0.0228 -87.2415 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 0 299.0543031999998 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.379561 0.000000 8.323020 5.134955 0.000000 6.170685 6.111662 2.320471 0.000000 3.166078 9.976975 7.191332 4.876535 0.000000 4.261132 5.701284 4.195808 2.441835 4.280743 0.000000 5.452609 4.234592 3.726697 2.826394 5.746969 1.467186 0.000000 4.768452 6.495219 3.635812 1.402234 3.736389 1.432124 2.500064 0.000000 6.734917 3.705815 2.443120 2.435960 6.533941 2.503493 1.434225 2.865968 0.000000 7.090074 4.896369 1.269764 1.404024 6.190910 2.927713 2.547400 2.502694 1.485321 0.000000 2.912155 6.621850 5.612252 3.716660 3.741227 1.421121 2.548525 2.432867 3.830566 4.346122 0.000000 4.254780 7.896808 4.748255 2.431811 2.444741 2.480946 3.807111 1.411901 4.277094 3.761519 2.814990 0.000000 5.687496 3.699215 4.890968 4.252651 6.666172 2.544490 1.427387 3.827663 2.448704 3.828736 3.037282 5.022722 0.000000 7.938034 2.418563 2.865602 3.720962 7.941625 3.813804 2.485533 4.282834 1.417451 2.478062 5.031032 5.693293 2.833879 0.000000 2.944842 8.593421 6.052983 3.739718 1.384448 2.896307 4.362570 2.467338 5.185547 4.966880 2.474836 1.418912 5.306657 6.584286 0.000000 1.968442 7.984447 6.376065 4.202341 2.461820 2.456890 3.821615 2.800115 4.958855 5.160227 1.396131 2.429728 4.432744 6.258927 1.433282 0.000000 7.053309 2.420357 5.117533 5.093273 8.036966 3.827103 2.468653 4.967895 2.825956 4.310461 4.439809 6.261735 1.403074 2.458303 6.666283 5.834714 0.000000 8.045286 1.406959 4.258377 4.852253 8.570515 4.294333 2.827752 5.121598 2.416414 3.756462 5.243458 6.514340 2.423466 1.394105 7.186775 6.593585 1.412482 0.000000 6.731677 6.939271 2.476667 1.024668 4.961226 3.369109 3.850847 2.102314 3.350150 2.053538 4.531707 2.620784 5.276646 4.521913 4.035303 4.784863 6.084075 5.744764 0.000000 2.968930 6.432500 6.290541 4.617148 4.605272 2.184368 2.799605 3.434628 4.218906 5.025585 1.092947 3.907538 2.733304 5.212938 3.450097 2.144849 4.085236 5.130221 5.502542 0.000000 5.117989 8.588392 4.823934 2.662040 2.680267 3.469610 4.675621 2.176100 4.892259 4.065956 3.912123 1.097156 5.975974 6.276155 2.173424 3.428845 7.143877 7.243470 2.406973 5.004693 0.000000 5.005151 4.567096 5.867486 4.922669 6.474857 2.793984 2.192949 4.212360 3.449912 4.731548 2.733630 5.200762 1.093773 3.927362 5.186491 4.079794 2.149222 3.407854 5.937949 2.066455 6.240164 0.000000 8.887871 2.685872 2.519686 4.045707 8.620734 4.675655 3.467890 4.891134 2.172799 2.656305 5.976366 6.268565 3.927914 1.094154 7.302044 7.131600 3.458284 2.183817 4.660369 6.245840 6.699471 5.021475 0.000000 7.491663 2.637802 6.183662 6.167827 8.815220 4.724719 3.466629 5.956736 3.919826 5.403888 5.115674 7.197372 2.183653 3.438202 7.470200 6.502150 1.094147 2.173806 7.166089 4.557812 8.125091 2.492564 4.350146 0.000000 4.172300 10.507116 7.253950 4.999735 1.015750 4.883604 6.323301 4.071383 6.935705 6.381353 4.566420 2.667228 7.367886 8.353106 2.096051 3.383589 8.702768 9.109851 4.873285 5.502900 2.468368 7.282496 8.931769 9.543044 0.000000 2.663565 10.552304 8.100684 5.780222 1.017745 4.869247 6.325361 4.553772 7.251902 7.047293 4.060777 3.363748 7.085949 8.636870 2.089798 2.671559 8.483015 9.147996 5.937019 4.747228 3.693963 6.743976 9.384102 9.173384 1.751666 0.000000 0.6410668 0.1614565 0.1289737 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 7626 NPrTT= 39447 LenC2= 6896 LenP2D= 23287. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 2.36D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -796.930169114642 -796.890559071721 0.039610042920 -797.104468550485 -0.213909478764 -797.139073833988 -0.034605283502 -797.196938967654 -0.057865133667 -797.202278884111 -0.005339916457 -797.202925490680 -0.000646606568 -797.203026807866 -0.000101317187 -797.203038762504 -0.000011954638 -797.203039365516 -0.000000603011 -797.203039448336 -0.000000082820 -797.203039461633 -0.000000013297 -797.203039463127 -0.000000001494 -797.203039463227 -0.000000000100 -797.203039463260 -0.000000000033 -797.203039463266 -0.000000000006 -797.203039463 16 7.853726458097e+02 -4.219910369332e+03 1.455812236716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211746. IVT= 137393 IEndB= 137393 NGot= 939524096 MDV= 749193448 LenX= 749193448 LenY= 749154198 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.23148160e+00 -2.35584596e-01 -1.51709850e-03 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 35 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.013753071 -0.026750137 -0.000000996 0.056550024 -0.009901833 -0.000010093 0.053204718 0.057604469 0.000040369 0.003307404 -0.021563114 0.000057949 -0.003411896 0.010136170 -0.000037840 0.001139184 0.001500810 0.000002040 -0.008717084 -0.004516821 0.000000042 0.003041347 0.010522611 0.000008611 0.002853296 0.007725313 0.000071243 -0.055594581 -0.033002587 -0.000179422 0.007178272 -0.007671082 -0.000004446 0.004331350 -0.006988423 0.000000575 -0.009011954 -0.002900113 -0.000003523 -0.000328713 0.006205504 0.000011115 -0.008063504 -0.002446111 0.000023276 0.002794042 0.015808001 -0.000000928 0.003466247 -0.004500320 -0.000000443 -0.037526962 0.005621785 0.000000136 0.004425010 -0.000888878 0.000001266 -0.003856183 0.001900895 0.000001391 -0.002722702 0.006752554 0.000001941 0.001844330 -0.001966028 -0.000001255 -0.000072672 -0.001050988 -0.000001246 0.002710347 -0.000935308 0.000001153 -0.001847818 0.010621372 0.000009194 -0.001938430 -0.009317738 0.000009892 0.057604469 0.015119191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -797.217716451746 -797.217741096142 -0.000024644396 -797.217647360052 0.000093736090 -797.217788341248 -0.000140981196 -797.217795354027 -0.000007012779 -797.217795499613 -0.000000145586 -797.217795565213 -0.000000065600 -797.217795567122 -0.000000001909 -797.217795567318 -0.000000000196 -797.217795567339 -0.000000000022 -797.217795567337 0.000000000002 -797.217795567 11 7.845789175972e+02 -4.192755199202e+03 1.442655906057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211746. IVT= 137393 IEndB= 137393 NGot= 939524096 MDV= 749193448 LenX= 749193448 LenY= 749154198 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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 -24.277456 -18.741612 -14.057676 -14.034643 -10.014320 -9.997565 -9.987730 -9.978986 -9.971862 -9.945404 -9.937905 -9.936946 -9.935386 -9.932572 -9.930667 -9.928184 -9.924810 -1.106334 -0.959275 -0.886542 -0.871981 -0.810312 -0.795262 -0.763843 -0.729497 -0.712117 -0.689195 -0.674184 -0.617616 -0.598718 -0.591406 -0.557815 -0.531931 -0.525954 -0.510153 -0.488609 -0.467418 -0.454555 -0.440157 -0.427287 -0.417288 -0.412132 -0.410737 -0.405987 -0.393826 -0.388703 -0.371846 -0.368809 -0.356067 -0.342025 -0.335239 -0.333830 -0.319432 -0.312038 -0.297460 -0.276067 -0.268517 -0.247436 -0.239918 -0.216857 -0.214114 -0.189636 -0.087759 -0.075855 -0.062956 -0.053732 -0.015869 0.013174 0.017126 0.041979 0.042961 0.043926 0.049298 0.061286 0.071843 0.089865 0.102235 0.108345 0.135074 0.135607 0.139822 0.152805 0.157834 0.158847 0.171084 0.190159 0.194398 0.209817 0.219642 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-0.00019 0.15951 0.00039 0.00013 0.42810 0.44062 0.02752 0.00065 0.09748 -0.00022 0.67268 -0.00064 -0.01814 -0.28606 -0.00964 0.05008 0.23214 0.22805 -0.00041 -0.30974 0.53449 -0.12477 0.07611 -1.49026 1.55800 -0.00723 -0.00014 -1.08222 0.05917 0.02888 -0.83351 0.64257 -0.00257 0.79736 1.12110 -0.62498 -0.25455 0.17815 -0.28553 0.91852 0.62957 0.44378 -0.22528 0.05360 -0.39044 -0.16315 0.30086 -0.11891 -0.42918 0.00821 -0.02604 -0.15663 -0.24833 0.16389 0.51596 -0.18337 -0.03737 -0.00195 0.00196 -0.84417 -0.00815 -0.01364 -0.00959 -0.00174 0.02299 -0.00012 0.02298 -0.02527 -0.02608 -0.02626 0.02164 0.01745 -0.00416 -0.02008 0.02721 0.00415 -0.00026 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21386 0.78897 1.18604 1.10992 1.36262 0.38830 0.32645 0.56027 0.01965 0.01572 0.02341 1.13099 0.86132 1.02610 0.91687 1.10032 1.42114 1.39486 0.34646 0.49440 0.50736 1.13252 0.85918 0.97184 0.86523 1.21439 1.12273 1.03834 0.37663 0.29170 0.38518 1.15915 0.83107 0.82473 0.76422 0.98032 0.98941 1.15272 0.10741 0.17353 0.46604 1.15902 0.83139 0.81159 0.76287 0.95215 0.99165 1.21511 0.18250 0.23950 0.55153 1.17422 0.81385 0.74265 0.45891 0.90605 0.89665 0.84214 -0.13590 -0.20648 0.23328 1.17434 0.81376 0.75035 0.46697 0.91000 0.92144 0.77502 -0.16302 -0.19185 0.21136 1.17435 0.81386 0.76127 0.33786 0.90293 0.87909 0.80066 -0.10688 -0.10225 0.18663 1.17431 0.81382 0.74749 0.49752 0.92099 0.89669 0.80220 -0.12703 -0.10096 0.24219 1.17449 0.81391 0.78714 0.23268 0.83362 0.91565 0.75282 0.19120 0.14380 0.17415 1.17433 0.81393 0.74924 0.55828 0.90598 0.95206 0.77088 0.04269 0.14243 0.22140 1.17420 0.81415 0.73332 0.56259 0.89590 0.90955 0.86200 0.20556 0.17522 0.28848 1.17435 0.81402 0.74933 0.55137 0.92371 0.92952 0.76816 0.08005 0.10754 0.24269 1.17432 0.81399 0.74861 0.60255 0.93330 0.94136 0.76221 0.17481 0.14420 0.22278 1.17440 0.81402 0.76716 0.30487 0.85135 0.92690 0.78850 -0.08403 -0.46128 0.16224 1.17441 0.81396 0.72579 0.78129 0.86517 0.79952 0.88707 0.26307 -0.00785 0.29690 1.17436 0.81409 0.75139 0.55783 0.92205 0.93602 0.76750 0.08361 0.13825 0.24505 1.17451 0.81397 0.77844 0.32650 0.68278 0.97106 0.83912 0.00488 -0.13515 0.19716 0.48877 0.17947 0.51460 0.24979 0.51262 0.25901 0.51761 0.25436 0.50211 0.19641 0.50931 0.23300 0.49389 0.19230 0.48641 0.18583 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 Br F O N N C C C C C C C C C C C C C H H H H H H H H 0.004790 -0.199811 -0.257727 -0.448595 -0.697308 0.274643 0.331636 0.352477 0.132802 -0.019466 -0.331231 -0.620960 -0.340738 -0.518116 0.755864 -0.599330 -0.390167 0.346735 0.331759 0.235611 0.228371 0.228035 0.301479 0.257692 0.313802 0.327753 0.00000 -2.50450236e+00 -2.14602621e-01 -5.65433890e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3658 -0.5455 -0.0014 6.3891 -106.2574 -108.2644 -117.2046 -18.7420 0.0036 -0.0018 4.3181 2.3111 -6.6291 -18.7420 0.0036 -0.0018 -61.3990 34.1726 0.0333 4.8684 61.0571 -0.0238 57.5639 26.2188 0.0043 0.0003 -5495.3400 -1915.9716 -130.1671 -398.9542 0.0268 -504.0596 -0.0683 -0.1276 -0.0629 -1263.2523 -1073.5157 -363.3556 -0.0394 -0.0483 -95.6765 0 -797.2177956 8.755E-9 2.621E-4 3.2103695,1.7182347,-4.9286042,-13.9342068,0.0026515,-0.0013373 C01 [X(C13H8Br1F1N2O1)] -2.5045024 -0.2146026 -0.0005654 @ -0.000090019 0.000035550 0.000000326 0.000449473 -0.000035302 0.000000494 0.000077109 -0.000123928 -0.000029298 0.000344162 0.000881832 -0.000017053 0.000063887 -0.000163883 -0.000012373 -0.000080748 0.000351397 0.000001361 0.000326460 0.000126509 -0.000000668 -0.000576816 -0.000745550 -0.000006201 0.000064994 0.000181296 -0.000022567 -0.000080259 -0.000402667 0.000072623 -0.000099019 -0.000083400 -0.000000646 0.000176700 0.000387341 -0.000000529 -0.000236740 0.000002322 0.000001997 0.000624878 0.000262242 -0.000002498 -0.000221720 -0.000255035 0.000007239 0.000020549 0.000003038 -0.000000704 0.000603109 -0.000245207 0.000000062 -0.001185829 -0.000037131 0.000000612 -0.000012399 -0.000180808 0.000001082 -0.000035271 0.000102757 -0.000000519 0.000096256 -0.000153507 -0.000000154 -0.000024378 0.000051932 -0.000000073 -0.000105497 -0.000107587 0.000000427 -0.000065149 0.000133711 -0.000000319 0.000048053 -0.000148176 0.000003485 -0.000081786 0.000162255 0.000003893 299.0543031999998 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000274960 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H8BrFN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.0543031999998 0 1 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12011.inp" -scrdir="/scratch/" chk=000274960-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 000274960 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 79 19 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001205 0.000269 0.003607 0.001145 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.992507e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1168.3026242709 197 459 197 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.0543031999998 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.379561 0.000000 8.323020 5.134954 0.000000 6.170685 6.111661 2.320470 0.000000 3.166079 9.976975 7.191332 4.876535 0.000000 4.261133 5.701284 4.195807 2.441834 4.280743 0.000000 5.452609 4.234593 3.726697 2.826394 5.746969 1.467186 0.000000 4.768451 6.495219 3.635812 1.402234 3.736388 1.432124 2.500064 0.000000 6.734917 3.705815 2.443120 2.435960 6.533941 2.503492 1.434224 2.865969 0.000000 7.090074 4.896369 1.269764 1.404024 6.190910 2.927713 2.547399 2.502695 1.485321 0.000000 2.912156 6.621849 5.612252 3.716660 3.741228 1.421121 2.548525 2.432867 3.830566 4.346122 0.000000 4.254780 7.896808 4.748255 2.431811 2.444740 2.480946 3.807111 1.411901 4.277094 3.761520 2.814990 0.000000 5.687496 3.699215 4.890967 4.252649 6.666172 2.544489 1.427386 3.827663 2.448704 3.828735 3.037282 5.022722 0.000000 7.938034 2.418563 2.865602 3.720961 7.941625 3.813803 2.485532 4.282835 1.417450 2.478061 5.031031 5.693294 2.833878 0.000000 2.944842 8.593420 6.052982 3.739718 1.384448 2.896307 4.362569 2.467337 5.185547 4.966880 2.474836 1.418912 5.306656 6.584285 0.000000 1.968442 7.984447 6.376065 4.202340 2.461820 2.456891 3.821615 2.800114 4.958855 5.160227 1.396131 2.429728 4.432744 6.258927 1.433281 0.000000 7.053310 2.420357 5.117534 5.093273 8.036966 3.827103 2.468654 4.967896 2.825956 4.310461 4.439809 6.261736 1.403074 2.458303 6.666283 5.834714 0.000000 8.045286 1.406959 4.258376 4.852253 8.570515 4.294333 2.827753 5.121599 2.416414 3.756461 5.243458 6.514340 2.423466 1.394105 7.186775 6.593585 1.412482 0.000000 6.731677 6.939270 2.476667 1.024669 4.961225 3.369108 3.850846 2.102314 3.350150 2.053538 4.531707 2.620784 5.276646 4.521913 4.035303 4.784863 6.084075 5.744764 0.000000 2.968930 6.432499 6.290541 4.617148 4.605273 2.184369 2.799604 3.434627 4.218905 5.025585 1.092947 3.907538 2.733304 5.212937 3.450097 2.144849 4.085236 5.130221 5.502542 0.000000 5.117989 8.588392 4.823933 2.662040 2.680267 3.469610 4.675621 2.176100 4.892259 4.065956 3.912123 1.097156 5.975974 6.276155 2.173425 3.428845 7.143878 7.243470 2.406972 5.004693 0.000000 5.005151 4.567096 5.867485 4.922668 6.474857 2.793984 2.192948 4.212360 3.449911 4.731547 2.733630 5.200762 1.093773 3.927361 5.186491 4.079795 2.149221 3.407854 5.937949 2.066455 6.240164 0.000000 8.887871 2.685872 2.519686 4.045706 8.620733 4.675654 3.467890 4.891134 2.172799 2.656305 5.976365 6.268565 3.927913 1.094154 7.302043 7.131599 3.458284 2.183817 4.660369 6.245839 6.699470 5.021474 0.000000 7.491663 2.637802 6.183662 6.167826 8.815219 4.724719 3.466629 5.956736 3.919825 5.403888 5.115674 7.197373 2.183654 3.438202 7.470199 6.502150 1.094146 2.173805 7.166089 4.557812 8.125091 2.492564 4.350146 0.000000 4.172300 10.507116 7.253949 4.999735 1.015749 4.883604 6.323300 4.071382 6.935704 6.381353 4.566420 2.667227 7.367885 8.353105 2.096051 3.383589 8.702768 9.109851 4.873285 5.502899 2.468368 7.282496 8.931768 9.543044 0.000000 2.663565 10.552304 8.100684 5.780222 1.017746 4.869248 6.325361 4.553771 7.251902 7.047293 4.060777 3.363748 7.085949 8.636870 2.089799 2.671559 8.483016 9.147996 5.937019 4.747228 3.693964 6.743976 9.384102 9.173384 1.751666 0.000000 C13H8BrFN2O 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 0 299.0543031999998 AuxInfo=1/0/N:17,13,14,11,12,18,7,6,9,16,15,8,10,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrFO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s4s6;s7;s3s4s9;s6;s8;s7;s9;s5s12;s1s11s15;s13;s2s14s17;s4;s11;s12;s13;s14;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6410668 0.1614565 0.1289737 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= 7626 NPrTT= 39447 LenC2= 6896 LenP2D= 23287. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 2.36D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 191 191 191 191 191 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -796.954459316158 -796.303103231461 0.651356084697 -796.819851514935 -0.516748283474 -797.114389667230 -0.294538152295 -797.205483262452 -0.091093595222 -797.213781441160 -0.008298178708 -797.217305761124 -0.003524319964 -797.217649645812 -0.000343884688 -797.217764575046 -0.000114929234 -797.217776346308 -0.000011771262 -797.217779350571 -0.000003004263 -797.217779989054 -0.000000638483 -797.217780034849 -0.000000045796 -797.217780043566 -0.000000008716 -797.217780043864 -0.000000000298 -797.217780043924 -0.000000000061 -797.217780043905 0.000000000020 -797.217780044 17 7.845789960350e+02 -4.192755492739e+03 1.442656092389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=194212066. IVT= 137713 IEndB= 137713 NGot= 939524096 MDV= 749193128 LenX= 749193128 LenY= 749153878 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523635 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=194082394. 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 1.08D+03 2.08D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 2.10D+02 2.24D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.31D+00 1.98D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 1.30D-03 3.52D-03. 74 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 3.86D-07 6.18D-05. 18 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 2.26D-11 4.67D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 4.41D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 407 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.498 -9.109 199.583 0.003 0.002 64.263 661.991 0.826 430.829 0.024 0.020 95.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1701.300S Fri Mar 9 15:24:53 2018 -24.27746 -18.74161 -14.05768 -14.03464 -10.01432 -9.99756 -9.98773 -9.97898 -9.97186 -9.94540 -9.93790 -9.93694 -9.93538 -9.93257 -9.93067 -9.92818 -9.92481 -1.10633 -0.95928 -0.88654 -0.87198 -0.81031 -0.79526 -0.76385 -0.72950 -0.71212 -0.68919 -0.67418 -0.61762 -0.59872 -0.59140 -0.55781 -0.53193 -0.52595 -0.51015 -0.48861 -0.46742 -0.45455 -0.44016 -0.42729 -0.41729 -0.41213 -0.41074 -0.40598 -0.39382 -0.38870 -0.37184 -0.36881 -0.35607 -0.34202 -0.33524 -0.33383 -0.31943 -0.31204 -0.29746 -0.27606 -0.26852 -0.24743 -0.23991 -0.21686 -0.21412 -0.18964 -0.08776 -0.07585 -0.06295 -0.05373 -0.01587 0.01317 0.01712 0.04199 0.04296 0.04394 0.04930 0.06129 0.07184 0.08987 0.10226 0.10835 0.13508 0.13561 0.13983 0.15280 0.15783 0.15884 0.17107 0.19014 0.19438 0.20984 0.21965 0.23190 0.23960 0.24942 0.25829 0.26266 0.27093 0.27241 0.27942 0.28228 0.29356 0.29953 0.30134 0.31538 0.33219 0.33572 0.33583 0.34817 0.35375 0.35790 0.36099 0.36301 0.36592 0.37675 0.37895 0.38306 0.38542 0.39777 0.41495 0.42018 0.42538 0.42956 0.43478 0.45174 0.45356 0.46350 0.47051 0.47493 0.49897 0.50025 0.51133 0.51794 0.53127 0.54970 0.55997 0.56816 0.58315 0.62151 0.63123 0.64173 0.65226 0.65981 0.66617 0.68691 0.71706 0.76654 0.78046 0.79290 0.80848 0.81800 0.84224 0.86016 0.87484 0.89013 0.89370 0.91229 0.92279 0.95070 0.95973 0.97103 0.98849 0.99889 1.00965 1.02741 1.03464 1.08254 1.11021 1.11894 1.12385 1.16226 1.18765 1.20179 1.23147 1.28268 1.32826 1.38430 1.41273 1.43967 1.48451 1.71213 1.93497 7.95906 22.22013 22.40677 22.47709 22.54396 22.55477 22.57572 22.60174 22.64944 22.68519 22.70303 22.72691 22.75704 22.79408 31.47237 31.49590 41.56816 52.98817 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 Br F O N N C C C C C C C C C C C C C H H H H H H H H 0.004819 -0.199835 -0.257723 -0.448551 -0.697247 0.274587 0.331680 0.352270 0.132827 -0.019500 -0.331245 -0.620819 -0.340762 -0.518138 0.755812 -0.599269 -0.390185 0.346819 0.331773 0.235579 0.228331 0.228062 0.301468 0.257702 0.313796 0.327748 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 Br F O N N C C C C C C C C C C C C C 0.004819 -0.199835 -0.257723 -0.116778 -0.055704 0.274587 0.331680 0.352270 0.132827 -0.019500 -0.095666 -0.392488 -0.112700 -0.216670 0.755812 -0.599269 -0.132482 0.346819 0.00000 -2.49194479e+00 3.29982975e-01 -5.64736065e-04 3.20498418e+02 -9.10863188e+00 1.99583210e+02 2.52833800e-03 2.33008347e-03 6.42629003e+01 -5.0124 -0.9387 -0.0001 0.0002 0.0005 5.7580 49.3809 60.0878 107.4917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.3674 60.0779 107.4900 124.5934 147.9379 175.7686 216.5419 231.6675 254.8402 276.7828 307.5071 312.8875 383.0061 385.6884 417.9300 434.8382 453.5416 460.5964 473.2048 474.2805 503.0891 536.8261 540.0089 610.7505 657.5125 669.7628 683.1170 704.5424 715.5107 716.0271 743.7053 784.2829 805.4887 826.3766 860.2799 885.3186 904.5748 923.7240 952.8940 982.4832 997.8196 1052.6757 1071.1522 1142.4463 1174.0014 1215.1208 1244.2722 1260.4199 1287.3027 1293.6927 1341.1742 1369.0380 1390.4374 1403.8904 1425.8314 1471.2198 1480.3201 1529.5797 1555.2467 1583.5263 1617.3996 1626.9590 1631.7448 1645.2977 3121.3814 3151.3957 3168.7011 3171.4832 3176.5825 3515.3327 3546.0518 3692.0318 8.0858 6.9681 13.5398 6.4190 4.7952 7.8367 9.2680 12.3320 5.1708 7.0931 7.0903 5.7866 7.2224 2.8911 1.2652 2.9392 2.2896 7.7076 4.1517 1.5529 7.1713 3.1021 8.3889 5.3858 2.6274 6.5236 6.4182 7.7521 6.0271 2.0293 1.8606 3.2533 6.2321 1.6299 2.1206 1.6006 5.5915 1.4761 1.3537 2.7110 7.3932 1.5385 2.1476 1.4594 2.8873 1.5618 2.3848 1.6851 3.3869 1.7221 5.6384 2.2797 7.5764 4.4775 5.5263 3.7660 3.8722 4.4198 7.2813 7.0613 4.6271 2.3500 3.5918 2.5445 1.0914 1.0883 1.0911 1.0929 1.0963 1.0764 1.0459 1.1033 0.0116 0.0148 0.0922 0.0587 0.0618 0.1426 0.2560 0.3900 0.1979 0.3202 0.3950 0.3338 0.6242 0.2534 0.1302 0.3274 0.2775 0.9634 0.5477 0.2058 1.0694 0.5267 1.4413 1.1837 0.6692 1.7242 1.7646 2.2672 1.8180 0.6130 0.6063 1.1790 2.3823 0.6558 0.9247 0.7392 2.6957 0.7421 0.7242 1.5418 4.3370 1.0044 1.4518 1.1223 2.3447 1.3587 2.1753 1.5773 3.3069 1.6981 5.9755 2.5174 8.6301 5.1994 6.6195 4.8027 4.9994 6.0926 10.3767 10.4324 7.1317 3.6650 5.6346 4.0583 6.2650 6.3680 6.4548 6.4766 6.5177 7.8371 7.7486 8.8609 3.6214 0.1473 0.3147 0.1606 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