Gaussian 09 GINC-KIMIK2068 CBGUSER 000206838 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.02319999999986 0 1 AuxInfo=1/0/N:14,12,15,11,8,7,13,6,9,10,1,4,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22BrO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;;s6s7;s2s5s6;s3s4s5;s7;s7;s1s11;s12;s13s14;s8;s4;s5;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16172.inp" -scrdir="/scratch/" chk=000206838.chk nprocshared=4 mem=3GB #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 000206838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 11 11 12 12 13 14 14 15 13 9 10 6 10 17 9 10 18 8 9 8 11 12 16 13 19 14 20 15 15 21 22 1.913 1.2009 1.2031 1.4335 1.4226 1.0101 1.4305 1.436 1.0163 1.3417 1.5183 1.4673 1.4095 1.4034 1.0999 1.3929 1.0907 1.3984 1.092 1.3977 1.3976 1.0909 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 9 9 10 4 4 8 8 8 11 6 6 7 2 2 5 3 3 4 7 7 13 7 7 14 1 1 11 12 12 15 13 13 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 10 17 17 10 18 18 8 9 9 11 12 12 7 16 16 5 6 6 4 5 5 13 19 19 14 20 20 11 15 15 15 21 21 14 22 22 111.8976 123.916 124.1284 112.1307 124.7812 123.0853 124.2309 105.6484 130.1097 117.9372 122.4197 119.6223 126.8988 119.1399 113.9518 123.5905 131.4906 104.9126 127.1054 127.5217 105.3719 119.0783 120.2411 120.6777 120.1998 120.237 119.557 119.0648 119.1114 121.8236 120.5783 119.6722 119.7485 118.6958 120.9504 120.3537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 17 17 6 6 17 17 10 10 18 18 9 9 18 18 4 4 9 9 4 4 8 8 11 11 12 12 8 8 12 12 8 8 11 11 7 7 19 19 7 7 20 20 1 1 11 11 12 12 21 21 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 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 9 8 9 3 5 3 5 2 6 2 6 3 4 3 4 7 16 7 16 2 5 2 5 6 16 6 16 13 19 13 19 14 20 14 20 1 15 1 15 15 21 15 21 14 22 14 22 13 22 13 22 176.941 -1.9605 -0.3845 -179.286 -179.1301 1.2272 -1.8113 178.546 177.9608 -1.2254 -1.4511 179.3627 -179.5667 0.074 -0.1432 179.4975 -178.6764 0.1316 -0.0595 178.7485 -177.2185 1.8765 3.969 -176.936 139.5554 -39.3053 -42.1121 139.0272 178.9072 -1.7138 0.5265 179.9054 -178.6001 2.3081 -0.2948 -179.3866 179.7021 -0.4588 0.3259 -179.8349 -0.0192 -179.6472 179.0788 -0.5493 179.9864 -0.1367 0.1473 -179.9758 0.0958 -179.7819 179.7235 -0.1541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 5356 NPrTT= 27582 LenC2= 4917 LenP2D= 16948. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 8.76D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00639 0.00811 0.01246 0.01274 0.01305 0.01462 0.01786 0.01903 0.02021 0.02078 0.02101 0.02119 0.02123 0.02136 0.02159 0.02189 0.02813 0.03412 0.04567 0.15529 0.15969 0.15985 0.16000 0.16002 0.16007 0.16041 0.17824 0.21955 0.23034 0.23444 0.23559 0.24021 0.24428 0.24673 0.24996 0.25017 0.25967 0.29518 0.33698 0.34636 0.34712 0.34732 0.34768 0.35489 0.36292 0.38065 0.39533 0.41026 0.41436 0.41804 0.44910 0.45002 0.45745 0.45958 0.46178 0.48157 0.54697 0.74219 0.82388 1.03503 RFO step: Lambda=-1.26157198D-06. 1 2 3 0.00149819 0.00000157 0.00000000 0.00000127 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.71578 2.38144 2.36631 2.68550 2.65045 1.92503 2.66278 2.68393 1.92681 2.60615 2.85079 2.76695 2.70652 2.69944 2.08264 2.65104 2.06999 2.66159 2.06608 2.66546 2.67583 2.06954 2.06659 1.97775 2.18739 2.11803 1.97890 2.16249 2.14179 2.13339 1.82687 2.32292 2.02168 2.19474 2.06676 2.32742 1.98341 1.97235 2.17724 2.27981 1.82613 2.23923 2.22883 1.81512 2.09761 2.09223 2.09334 2.09523 2.08633 2.10163 2.07712 2.08202 2.12405 2.12112 2.08556 2.07651 2.06159 2.10912 2.11247 -3.14025 0.00229 -0.00329 3.13924 -3.14052 -0.00263 0.00550 -3.13979 3.13764 -0.00064 -0.00446 3.14045 3.13988 0.00196 -0.00121 -3.13913 3.14022 0.00161 -0.00261 -3.14123 -3.13895 -0.00094 0.00373 -3.14145 -3.14011 -0.00148 0.00280 3.14143 3.14151 0.00019 -0.00130 3.14057 3.14054 -0.00142 0.00030 3.14152 -3.14036 0.00149 0.00095 -3.14038 0.00056 -3.14070 -3.14066 0.00126 3.14124 -0.00085 -0.00062 3.14048 -0.00041 -3.14151 3.14085 -0.00025 -0.00010 -0.00036 -0.00042 0.00015 0.00004 -0.00003 0.00004 0.00007 -0.00001 -0.00019 -0.00013 -0.00023 0.00005 0.00000 0.00001 -0.00006 -0.00001 -0.00008 -0.00001 -0.00001 -0.00007 0.00000 -0.00001 -0.00009 0.00003 0.00005 -0.00006 0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00011 -0.00008 -0.00003 -0.00005 0.00001 0.00005 -0.00002 -0.00004 0.00006 -0.00005 0.00000 0.00005 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00006 -0.00009 -0.00001 -0.00003 -0.00006 0.00009 -0.00011 0.00003 0.00011 0.00001 0.00010 0.00001 0.00009 -0.00006 0.00009 -0.00006 0.00003 -0.00002 0.00006 0.00001 -0.00006 0.00004 -0.00009 0.00002 0.00001 0.00006 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00023 -0.00023 -0.00032 0.00024 0.00007 -0.00003 0.00008 0.00015 -0.00001 -0.00006 -0.00018 -0.00019 -0.00002 0.00006 0.00002 -0.00002 0.00000 -0.00008 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00005 -0.00006 0.00011 -0.00005 0.00003 0.00002 -0.00023 0.00001 0.00022 0.00026 -0.00017 -0.00009 0.00004 -0.00014 0.00010 -0.00001 -0.00008 0.00009 0.00000 0.00000 -0.00001 0.00005 -0.00009 0.00005 0.00007 -0.00005 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00003 0.00004 0.00002 -0.00006 -0.00261 -0.00221 -0.00202 -0.00163 -0.00136 0.00207 -0.00192 0.00151 0.00226 -0.00020 0.00253 0.00006 0.00232 -0.00108 0.00206 -0.00135 -0.00245 -0.00146 -0.00298 -0.00199 -0.00127 0.00139 -0.00081 0.00185 0.00168 0.00070 0.00170 0.00071 -0.00014 0.00011 -0.00015 0.00009 0.00020 0.00030 0.00022 0.00031 -0.00005 -0.00001 -0.00030 -0.00026 -0.00012 -0.00020 -0.00022 -0.00029 0.00015 -0.00002 0.00011 -0.00006 -0.00004 0.00013 0.00003 0.00020 -0.00008 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00015 -0.00011 -0.00021 0.00014 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00002 0.00003 -0.00006 0.00001 -0.00002 -0.00013 0.00009 0.00005 -0.00008 0.00001 0.00007 0.00015 0.00008 -0.00022 -0.00006 0.00006 0.00000 -0.00006 0.00008 -0.00002 -0.00005 0.00003 0.00003 -0.00012 0.00002 0.00011 -0.00004 0.00008 -0.00004 -0.00002 -0.00008 0.00010 -0.00002 -0.00001 0.00002 0.00004 -0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00158 0.00061 0.00249 0.00152 -0.00064 0.00007 -0.00151 -0.00080 0.00207 0.00118 0.00130 0.00041 -0.00011 -0.00082 0.00065 -0.00006 0.00391 0.00107 0.00519 0.00235 -0.00200 -0.00104 -0.00312 -0.00216 -0.00005 0.00278 -0.00145 0.00137 -0.00020 -0.00059 0.00110 0.00070 0.00050 0.00026 -0.00093 -0.00117 -0.00026 -0.00048 0.00014 -0.00008 0.00014 0.00000 0.00038 0.00024 -0.00054 0.00010 -0.00033 0.00032 0.00050 -0.00015 0.00064 -0.00001 -0.00031 -0.00026 -0.00032 0.00024 0.00008 -0.00003 0.00007 0.00013 -0.00001 -0.00020 -0.00029 -0.00040 0.00012 0.00004 0.00002 -0.00006 -0.00002 -0.00010 -0.00001 0.00002 -0.00010 0.00000 -0.00002 -0.00018 0.00002 0.00016 -0.00013 0.00004 0.00009 -0.00009 0.00009 0.00000 0.00020 -0.00011 -0.00008 -0.00002 -0.00006 0.00008 -0.00006 -0.00005 0.00012 -0.00012 0.00002 0.00011 0.00000 -0.00001 0.00001 0.00006 -0.00013 0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00003 0.00005 -0.00008 -0.00103 -0.00160 0.00047 -0.00010 -0.00200 0.00215 -0.00343 0.00071 0.00433 0.00097 0.00383 0.00047 0.00221 -0.00190 0.00271 -0.00141 0.00146 -0.00039 0.00221 0.00036 -0.00328 0.00035 -0.00394 -0.00031 0.00163 0.00348 0.00024 0.00209 -0.00034 -0.00049 0.00095 0.00080 0.00071 0.00056 -0.00072 -0.00086 -0.00031 -0.00049 -0.00016 -0.00034 0.00002 -0.00020 0.00016 -0.00005 -0.00040 0.00008 -0.00022 0.00026 0.00045 -0.00003 0.00067 0.00019 3.71547 2.38117 2.36599 2.68574 2.65053 1.92500 2.66285 2.68405 1.92680 2.60595 2.85050 2.76655 2.70664 2.69948 2.08266 2.65098 2.06997 2.66149 2.06606 2.66548 2.67573 2.06954 2.06657 1.97757 2.18742 2.11819 1.97877 2.16253 2.14189 2.13330 1.82696 2.32292 2.02188 2.19462 2.06668 2.32740 1.98335 1.97243 2.17718 2.27976 1.82625 2.23911 2.22885 1.81523 2.09762 2.09222 2.09335 2.09529 2.08620 2.10170 2.07711 2.08203 2.12405 2.12111 2.08553 2.07654 2.06162 2.10918 2.11238 -3.14128 0.00069 -0.00282 3.13914 3.14066 -0.00049 0.00207 -3.13908 -3.14122 0.00034 -0.00063 3.14092 -3.14109 0.00006 0.00150 -3.14054 -3.14150 0.00122 -0.00040 -3.14086 3.14096 -0.00059 -0.00020 3.14143 -3.13847 0.00199 0.00305 -3.13967 3.14117 -0.00029 -0.00036 3.14136 3.14125 -0.00086 -0.00042 3.14066 -3.14067 0.00100 0.00079 -3.14072 0.00058 -3.14090 -3.14049 0.00121 3.14084 -0.00077 -0.00084 3.14074 0.00004 -3.14154 3.14152 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000421 0.000076 0.006446 0.001498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.073405e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 11 11 12 12 13 14 14 15 13 9 10 6 10 17 9 10 18 8 9 8 11 12 16 13 19 14 20 15 15 21 22 1.9663 1.2602 1.2522 1.4211 1.4026 1.0187 1.4091 1.4203 1.0196 1.3791 1.5086 1.4642 1.4322 1.4285 1.1021 1.4029 1.0954 1.4085 1.0933 1.4105 1.416 1.0952 1.0936 -DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 10 9 9 10 4 4 8 8 8 11 6 6 7 2 2 5 3 3 4 7 7 13 7 7 14 1 1 11 12 12 15 13 13 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 10 17 17 10 18 18 8 9 9 11 12 12 7 16 16 5 6 6 4 5 5 13 19 19 14 20 20 11 15 15 15 21 21 14 22 22 113.3169 125.3283 121.3543 113.3827 123.9016 122.7157 122.2344 104.6718 133.0938 115.834 125.7491 118.4169 133.3511 113.6412 113.0074 124.7466 130.6235 104.6295 128.2982 127.7025 103.9989 120.1844 119.8759 119.9397 120.0478 119.5378 120.4144 119.0099 119.2908 121.6992 121.5311 119.4936 118.9752 118.1205 120.8439 121.0355 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 10 10 17 17 6 6 17 17 10 10 18 18 9 9 18 18 4 4 9 9 4 4 8 8 11 11 12 12 8 8 12 12 8 8 11 11 7 7 19 19 7 7 20 20 1 1 11 11 12 12 21 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 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 10 10 10 10 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 9 8 9 3 5 3 5 2 6 2 6 3 4 3 4 7 16 7 16 2 5 2 5 6 16 6 16 13 19 13 19 14 20 14 20 1 15 1 15 15 21 15 21 14 22 14 22 13 22 13 -179.9229 0.1309 -0.1887 179.8651 180.0615 -0.1507 0.3154 -179.8968 -180.2265 -0.0366 -0.2554 179.9345 -180.0979 0.1125 -0.0694 -179.8589 -180.0784 0.0923 -0.1497 -179.979 180.1515 -0.054 0.2138 180.0083 -179.915 -0.0849 0.1606 -180.0093 179.995 0.011 -0.0747 179.9412 179.9397 -0.0814 0.017 179.9959 -179.9296 0.0855 0.0545 -179.9305 0.0323 -179.949 -179.9464 0.0723 179.9795 -0.0487 -0.0356 179.9362 -0.0238 -179.9955 179.9576 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.02319999999986 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AuxInfo=1/0/N:14,12,15,11,8,7,13,6,9,10,1,4,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22BrO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;;s6s7;s2s5s6;s3s4s5;s7;s7;s1s11;s12;s13s14;s8;s4;s5;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.673070 0.000000 10.103673 4.718022 0.000000 7.713866 3.558871 2.389997 0.000000 8.934687 2.365962 2.400093 2.224432 0.000000 6.717461 2.517831 3.570365 1.421103 2.309781 0.000000 4.267651 3.521585 6.170711 3.874531 4.696723 2.611177 0.000000 5.355673 3.271669 4.805916 2.451980 3.673765 1.379114 1.464209 0.000000 7.682483 1.260201 3.571235 2.319767 1.409084 1.508574 3.415095 2.649625 0.000000 9.003666 3.565518 1.252196 1.402558 1.420274 2.358933 4.970039 3.657739 2.364571 0.000000 2.917177 4.951380 7.246204 4.867476 6.022897 3.803212 1.432230 2.454152 4.803560 6.111793 0.000000 4.783993 3.009009 6.731359 4.659864 4.833872 3.249269 1.428481 2.574575 3.428572 5.481347 2.457453 0.000000 1.966307 5.733262 8.560101 6.203387 7.149806 5.040959 2.457590 3.756020 5.837790 7.389767 1.402871 2.817700 0.000000 4.245563 4.200521 8.139551 6.048407 6.199830 4.647015 2.457471 3.838122 4.790747 6.889176 2.815592 1.408454 2.424306 0.000000 2.927403 5.455197 8.980817 6.730677 7.254644 5.412152 2.864388 4.324744 5.862635 7.752860 2.457045 2.464692 1.410501 1.415988 0.000000 5.210761 4.322051 4.952960 2.586226 4.336397 2.082193 2.149398 1.102084 3.548159 3.964735 2.534006 3.489344 3.936395 4.604538 4.808296 0.000000 7.669996 4.528250 2.711013 1.018681 3.199145 2.175198 4.227877 2.766183 3.311975 2.119370 4.968040 5.237252 6.359414 6.573333 7.076350 2.466431 0.000000 9.823098 2.702681 2.740367 3.203434 1.019623 3.298698 5.559308 4.640518 2.151251 2.149923 6.928004 5.513463 7.988948 6.820462 7.972036 5.347480 4.140219 0.000000 3.003630 5.619180 7.184600 4.803914 6.313634 4.008331 2.194110 2.641686 5.245687 6.152582 1.095389 3.454039 2.168367 3.910932 3.443759 2.238095 4.676477 7.281452 0.000000 5.877313 2.024457 6.227946 4.418492 4.111316 3.016121 2.185367 2.832871 2.718277 4.983076 3.450438 1.093322 3.911016 2.176750 3.453242 3.897880 5.167313 4.661840 4.362379 0.000000 5.096916 4.392912 8.715230 6.777124 6.604778 5.356319 3.447605 4.735654 5.218578 7.465759 3.910735 2.168387 3.415866 1.095152 2.169520 5.590752 7.399003 7.091952 5.006058 2.501144 0.000000 3.034099 6.381695 10.062024 7.822802 8.284889 6.496358 3.957979 5.417894 6.883082 8.829386 3.447130 3.456562 2.183381 2.190365 1.093592 5.874250 8.166672 8.964334 4.343928 4.357832 2.510425 0.000000 1.3306735 0.1532494 0.1374229 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= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5356 NPrTT= 27582 LenC2= 4876 LenP2D= 16751. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 7.65D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -657.470773293898 -657.243092049517 0.227681244382 -657.687886743451 -0.444794693935 -657.770327109078 -0.082440365627 -657.785552546872 -0.015225437794 -657.794512715945 -0.008960169073 -657.795254770535 -0.000742054590 -657.795290465344 -0.000035694808 -657.795296813503 -0.000006348160 -657.795297909184 -0.000001095680 -657.795297988645 -0.000000079461 -657.795298009243 -0.000000020598 -657.795298010114 -0.000000000871 -657.795298010240 -0.000000000126 -657.795298010260 -0.000000000020 -657.795298010262 -0.000000000002 -657.795298010 16 6.465167074759e+02 -3.259152772964e+03 1.090032493906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172674. IVT= 102249 IEndB= 102249 NGot= 402653184 MDV= 308767576 LenX= 308767576 LenY= 308739910 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.13205187e-02 -4.17081612e-01 4.50191408e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.014128855 0.011242641 0.007477974 0.052584036 -0.010100003 -0.060929670 -0.070356148 0.007650158 0.012042452 0.010919201 -0.002543461 -0.027919617 0.008607228 0.001742013 0.024662451 -0.036042852 -0.002314487 -0.004248854 -0.007988315 0.000596391 0.004130878 0.023011321 0.000924699 0.012538330 -0.058970305 0.011470119 0.050309821 0.065945930 -0.007364437 -0.009196351 -0.000564222 0.001558230 0.006161578 -0.004044412 -0.008988778 -0.008817161 -0.000873836 -0.000580993 -0.000645531 -0.001985342 -0.006953764 -0.006855556 0.010946144 -0.000723671 -0.004705079 -0.003505719 0.003445183 0.000016156 -0.005014365 0.001101135 0.006314772 -0.001211475 -0.000144469 -0.002148797 -0.000296645 0.001600764 0.002124027 0.001307685 -0.000337288 0.001429464 0.001071894 -0.001701416 -0.001728961 0.002331341 0.000421436 -0.000012327 0.070356148 0.020227401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -657.813567944456 -657.813621993633 -0.000054049177 -657.813621594867 0.000000398766 -657.813622271506 -0.000000676639 -657.813622431355 -0.000000159849 -657.813622447748 -0.000000016393 -657.813622448584 -0.000000000836 -657.813622448716 -0.000000000133 -657.813622448709 0.000000000008 -657.813622448738 -0.000000000029 -657.813622449 10 6.458968141697e+02 -3.227185658899e+03 1.074286288467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172674. IVT= 102249 IEndB= 102249 NGot= 402653184 MDV= 308767576 LenX= 308767576 LenY= 308739910 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= 13695 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 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 -18.778530 -18.771065 -14.071144 -14.068873 -10.062708 -10.046613 -9.993124 -9.975664 -9.952477 -9.950170 -9.935994 -9.934462 -9.928255 -9.918521 -1.010645 -0.980918 -0.927730 -0.856578 -0.815020 -0.767030 -0.741575 -0.702414 -0.680789 -0.648531 -0.618638 -0.586322 -0.567646 -0.534368 -0.500870 -0.486975 -0.481790 -0.450690 -0.446715 -0.433787 -0.409064 -0.404904 -0.390067 -0.387764 -0.377239 -0.372115 -0.364598 -0.339476 -0.333158 -0.321462 -0.292758 -0.268514 -0.268045 -0.263293 -0.259729 -0.238518 -0.232896 -0.212688 -0.125514 -0.059545 -0.056460 -0.048799 -0.014632 0.024314 0.032880 0.035411 0.046888 0.051298 0.056394 0.071332 0.089493 0.097272 0.110378 0.127235 0.139714 0.143350 0.158991 0.168801 0.182324 0.190025 0.203900 0.207652 0.222430 0.227039 0.230074 0.245805 0.262569 0.266065 0.284493 0.290501 0.290740 0.300954 0.308441 0.322218 0.331839 0.341262 0.344634 0.354158 0.360016 0.365791 0.369591 0.377997 0.383088 0.389576 0.405076 0.411482 0.420893 0.421776 0.431861 0.439523 0.467409 0.469259 0.484622 0.491464 0.492992 0.527374 0.533961 0.551505 0.560057 0.564930 0.577914 0.600730 0.614596 0.654807 0.678267 0.682370 0.725466 0.734693 0.752107 0.763609 0.774516 0.778773 0.819586 0.850631 0.866799 0.885627 0.906642 0.910512 0.925068 0.935981 0.976846 0.994843 1.020003 1.055932 1.065214 1.091836 1.151365 1.156355 1.261523 1.310131 1.340937 1.384834 1.436221 1.442972 1.619071 1.752160 7.530936 22.242414 22.373927 22.427176 22.510166 22.521920 22.563189 22.626464 22.682848 22.725546 22.760054 31.418992 31.490307 41.508330 41.536351 29.116986 29.117612 22.043965 22.043381 15.958721 15.956648 15.955540 15.956891 15.954206 15.955242 15.953584 15.954965 15.955373 15.953622 2.190342 2.631786 2.318006 2.109838 1.394198 1.134283 1.414698 1.730138 1.504994 1.569773 1.795695 1.677479 1.414085 1.683501 1.490814 1.666957 1.102886 1.254452 1.441246 1.487892 1.600073 1.815786 1.769159 1.975449 1.503574 1.505972 1.120417 1.425844 1.346946 1.356718 1.061143 1.270616 2.049547 0.766733 2.355616 2.467962 1.078374 1.588681 1.783911 1.399388 1.437709 1.701862 2.362005 1.941008 1.251711 0.617560 0.336533 0.680373 0.995415 1.518320 1.627092 1.409816 1.786390 1.457796 1.191058 1.426660 1.722046 2.081159 1.583274 1.726113 1.298830 1.584444 1.201724 1.568541 1.885078 1.566726 1.497705 1.292364 1.621855 1.278354 1.341717 1.418469 1.333212 2.048514 2.123071 1.366736 2.078003 1.390992 1.937921 2.080338 1.972635 1.456047 2.293826 1.761938 2.187672 1.534876 2.146906 2.251271 1.359409 2.457413 1.817988 1.216894 1.661567 2.329427 2.896774 2.168569 1.933385 2.089153 2.486152 2.137821 2.297527 2.906571 2.739412 2.250287 2.468367 1.975671 2.426361 2.456158 2.591713 2.379445 2.810981 2.662827 2.851751 2.862434 2.703943 2.879697 2.875258 2.982862 2.869166 2.816925 2.858306 2.920578 2.814872 2.993456 2.923665 3.012264 2.509982 2.566861 2.760230 3.569785 2.888201 2.981545 3.243390 3.809800 5.089587 4.995968 3.380099 57.406837 57.397678 57.405947 57.393829 57.396026 57.408853 57.395187 57.398254 57.396659 57.380976 80.072034 80.077380 105.846462 105.842070 6.458968141697D+02 PT1726.900S 2017-11-14T10:13:27.000+01:00 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 Br O O N N C C C C C C C C C C H H H H H H H 0.014231 -0.165522 -0.170578 -0.478711 -0.450400 0.321515 0.422010 -0.386954 0.124493 0.164185 -0.334228 -0.333606 -0.218820 -0.235303 -0.201704 0.230047 0.329605 0.351789 0.257965 0.263230 0.241803 0.254952 0.00000 -10.04661 -9.99312 -9.97566 -9.95248 -9.95017 -9.93599 -9.93446 -9.92825 -9.91852 -1.01064 -0.98092 -0.92773 -0.85658 -0.81502 -0.76703 -0.74157 -0.70241 -0.68079 -0.64853 -0.61864 -0.58632 -0.56765 -0.53437 -0.50087 -0.48698 -0.48179 -0.45069 -0.44672 -0.43379 -0.40906 -0.40490 -0.39007 -0.38776 -0.37724 -0.37212 -0.36460 -0.33948 -0.33316 -0.32146 -0.29276 -0.26851 -0.26805 -0.26329 -0.25973 -0.23852 -0.23290 -0.21269 -0.12551 -0.05955 -0.05646 -0.04880 -0.01463 0.02431 0.03288 0.03541 0.04689 0.05130 0.05639 0.07133 0.08949 0.09727 0.11038 0.12723 0.13971 0.14335 0.15899 0.16880 0.18232 0.19003 0.20390 0.20765 0.22243 0.22704 0.23007 0.24580 0.26257 0.26607 0.28449 0.29050 0.29074 0.30095 0.30844 0.32222 0.33184 0.34126 0.34463 0.35416 0.36002 0.36579 0.36959 0.37800 0.38309 0.38958 0.40508 0.41148 0.42089 0.42178 0.43186 0.43952 0.46741 0.46926 0.48462 0.49146 0.49299 0.52737 0.53396 0.55150 0.56006 0.56493 0.57791 0.60073 0.61460 0.65481 0.67827 0.68237 0.72547 0.73469 0.75211 0.76361 0.77452 0.77877 0.81959 0.85063 0.86680 0.88563 0.90664 0.91051 0.92507 0.93598 0.97685 0.99484 1.02000 1.05593 1.06521 1.09184 1.15137 1.15635 1.26152 1.31013 1.34094 1.38483 1.43622 1.44297 1.61907 1.75216 7.53094 22.24241 22.37393 22.42718 22.51017 22.52192 22.56319 22.62646 22.68285 22.72555 22.76005 31.41899 31.49031 41.50833 41.53635 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 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 -18.77853 -18.77107 -14.07114 -14.06887 -10.06271 -10.04661 -9.99312 -9.97566 -9.95248 -9.95017 -9.93599 -9.93446 -9.92825 -9.91852 -1.01064 -0.98092 -0.92773 -0.85658 -0.81502 -0.76703 -0.74157 -0.70241 -0.68079 -0.64853 -0.61864 -0.58632 -0.56765 -0.53437 -0.50087 -0.48698 -0.48179 -0.45069 -0.44672 -0.43379 -0.40906 -0.40490 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-0.29592 -0.54233 -1.01709 -0.55445 -0.00526 0.15019 0.31275 -0.10254 0.45824 -0.00207 0.59404 -0.39416 -0.00795 1.19306 0.01440 -2.02809 -1.29407 0.06670 -0.00293 0.19680 -0.30166 0.48963 0.00214 -1.24270 -0.15369 -0.00641 0.55194 -0.72252 -0.00145 0.00742 0.06965 0.00759 -0.60359 -0.00256 0.02524 0.90172 0.81941 -0.70733 -2.59234 1.11295 -0.60732 0.50222 -2.13482 -0.43593 0.79296 -0.01234 -0.38373 -0.09765 0.00043 -0.47306 0.12920 -0.05395 0.35457 0.37023 0.33005 0.82715 -0.76800 0.52462 0.80391 -0.18026 1.35669 0.12843 0.05549 -0.74813 3.13763 -1.22123 1.07702 -1.70560 -1.90643 -1.59476 0.78851 -0.08655 0.26736 -0.85248 -0.05379 0.02040 -0.12352 -0.02730 0.03855 0.11869 0.01277 -0.00113 -0.08866 0.08069 -0.01017 0.01155 0.00110 0.01897 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 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 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 1.21446 0.78543 1.13869 1.32077 1.19951 0.34849 0.52149 0.40592 0.01837 0.02045 0.01869 1.13253 0.85915 0.97468 0.86580 1.24040 1.04042 1.09364 0.38513 0.35037 0.29632 1.13254 0.85916 0.97923 0.84245 1.04906 1.09854 1.22736 0.23061 0.38577 0.40566 1.15910 0.83116 0.82009 0.75265 0.95651 1.14276 1.03477 0.09489 0.41604 0.25562 1.15916 0.83109 0.83001 0.72079 0.98244 1.11892 1.02226 0.10141 0.40802 0.23856 1.17437 0.81401 0.75899 0.36734 0.87968 0.84150 0.85128 -0.11467 0.14748 -0.03209 1.17438 0.81392 0.75816 0.42357 0.89272 0.81001 0.89326 -0.12373 0.09447 -0.21348 1.17435 0.81397 0.74852 0.58142 0.91431 0.80509 0.89639 -0.00554 0.22912 0.18890 1.17451 0.81399 0.78786 0.25742 0.83558 0.78729 0.87269 0.05092 0.15494 0.13159 1.17445 0.81440 0.78955 0.12229 0.87616 0.80071 0.82759 0.07351 0.16580 0.19703 1.17437 0.81395 0.75302 0.55427 0.90475 0.80704 0.90393 -0.00385 0.22618 0.19849 1.17439 0.81394 0.75486 0.59087 0.95249 0.77112 0.88667 0.10876 0.19566 0.13129 1.17453 0.81397 0.74517 0.69653 0.85029 0.82869 0.84700 0.00476 0.20975 0.05368 1.17442 0.81410 0.75680 0.53103 0.91618 0.78944 0.89876 -0.03833 0.22381 0.16589 1.17441 0.81407 0.75751 0.53768 0.95376 0.78706 0.86556 0.14455 0.16322 0.00757 0.51419 0.27814 0.48576 0.17800 0.48087 0.16134 0.51266 0.24403 0.50276 0.18009 0.51404 0.24643 0.51175 0.23260 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 Br O O N N C C C C C C C C C C H H H H H H H 0.007722 -0.238453 -0.210382 -0.463579 -0.412655 0.312103 0.476714 -0.346514 0.133207 0.158517 -0.332144 -0.380045 -0.224367 -0.232099 -0.205379 0.207674 0.336244 0.357797 0.243313 0.317150 0.239530 0.255646 0.00000 2.89735829e-01 1.10463573e-01 2.23451300e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7364 0.2808 0.5680 0.9715 -112.7997 -97.0737 -91.4921 -0.9151 -2.1834 3.8761 -12.3446 3.3815 8.9631 -0.9151 -2.1834 3.8761 -29.9729 30.0086 -66.2825 -56.7195 -26.8066 -96.2318 -60.3403 18.3132 -25.0760 1.7301 -6883.6845 -326.8372 -953.4372 -63.2189 -336.0385 -124.2301 -197.8043 -489.7871 -173.6051 -1068.1949 -1112.9913 -210.7275 3.0129 -166.5678 -49.1173 0 -657.8136224 5.376E-9 1.579E-4 -9.177883,2.5140583,6.6638247,-0.6803555,-1.6233314,2.8818088 C01 [X(C10H7Br1N2O2)] 0.2897358 0.1104636 0.2234513 @ -0.000070942 -0.000024611 -0.000060498 -0.000175198 0.000311902 0.000186350 0.000402928 -0.000223171 -0.000005058 -0.000122035 -0.000076561 0.000327915 -0.000079207 -0.000086307 -0.000130600 0.000252420 0.000098375 -0.000274422 -0.000269295 0.000233342 0.000005109 0.000031825 -0.000276337 -0.000068693 0.000238163 -0.000437306 0.000099687 -0.000351175 0.000532806 -0.000173530 0.000130742 -0.000051885 0.000045762 0.000087845 -0.000042144 -0.000027925 0.000006339 0.000032128 0.000050464 -0.000012415 0.000032444 0.000043074 -0.000041329 0.000000121 -0.000018302 -0.000018388 0.000046198 -0.000014521 0.000009918 0.000015440 -0.000036852 0.000009583 -0.000037220 0.000028826 -0.000000995 -0.000019173 -0.000005399 -0.000004357 0.000006198 0.000023468 -0.000006154 -0.000025155 0.000014029 -0.000018273 -0.000009087 -0.000008883 260.02319999999986 AuxInfo=1/0/N:14,12,15,11,8,7,13,6,9,10,1,4,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22BrO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;;s6s7;s2s5s6;s3s4s5;s7;s7;s1s11;s12;s13s14;s8;s4;s5;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000206838 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H7BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.02319999999986 0 1 AuxInfo=1/0/N:14,12,15,11,8,7,13,6,9,10,1,4,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22BrO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;;s6s7;s2s5s6;s3s4s5;s7;s7;s1s11;s12;s13s14;s8;s4;s5;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16774.inp" -scrdir="/scratch/" chk=000206838-Freq.chk nprocshared=4 mem=3GB #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 000206838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000552 0.000155 0.005909 0.002000 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.770548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 849.1889574053 165 383 165 52 52 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 22 22 22 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 0 260.02319999999986 AuxInfo=1/0/N:14,12,15,11,8,7,13,6,9,10,1,4,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22BrO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;;s6s7;s2s5s6;s3s4s5;s7;s7;s1s11;s12;s13s14;s8;s4;s5;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.673069 0.000000 10.103673 4.718022 0.000000 7.713865 3.558871 2.389996 0.000000 8.934687 2.365962 2.400092 2.224432 0.000000 6.717460 2.517829 3.570365 1.421104 2.309781 0.000000 4.267650 3.521585 6.170711 3.874531 4.696723 2.611176 0.000000 5.355674 3.271668 4.805915 2.451980 3.673765 1.379113 1.464209 0.000000 7.682483 1.260201 3.571235 2.319766 1.409084 1.508573 3.415096 2.649625 0.000000 9.003666 3.565518 1.252195 1.402558 1.420273 2.358934 4.970039 3.657738 2.364571 0.000000 2.917176 4.951380 7.246203 4.867476 6.022897 3.803211 1.432230 2.454152 4.803560 6.111793 0.000000 4.783993 3.009009 6.731360 4.659865 4.833872 3.249269 1.428482 2.574576 3.428572 5.481347 2.457453 0.000000 1.966307 5.733262 8.560100 6.203387 7.149806 5.040958 2.457590 3.756020 5.837790 7.389767 1.402871 2.817700 0.000000 4.245563 4.200521 8.139551 6.048407 6.199830 4.647015 2.457471 3.838122 4.790747 6.889177 2.815593 1.408454 2.424307 0.000000 2.927403 5.455196 8.980816 6.730677 7.254645 5.412151 2.864388 4.324744 5.862635 7.752860 2.457046 2.464692 1.410502 1.415988 0.000000 5.210761 4.322050 4.952959 2.586226 4.336396 2.082193 2.149398 1.102084 3.548158 3.964735 2.534006 3.489344 3.936395 4.604539 4.808296 0.000000 7.669996 4.528249 2.711012 1.018681 3.199144 2.175198 4.227877 2.766182 3.311975 2.119369 4.968040 5.237252 6.359413 6.573333 7.076349 2.466430 0.000000 9.823098 2.702681 2.740368 3.203434 1.019624 3.298698 5.559309 4.640518 2.151251 2.149923 6.928005 5.513463 7.988949 6.820462 7.972037 5.347480 4.140219 0.000000 3.003630 5.619179 7.184599 4.803915 6.313634 4.008331 2.194110 2.641686 5.245687 6.152581 1.095389 3.454039 2.168367 3.910933 3.443759 2.238095 4.676477 7.281453 0.000000 5.877313 2.024456 6.227945 4.418492 4.111316 3.016120 2.185367 2.832870 2.718277 4.983076 3.450438 1.093322 3.911016 2.176750 3.453242 3.897879 5.167312 4.661840 4.362378 0.000000 5.096916 4.392911 8.715229 6.777124 6.604778 5.356318 3.447605 4.735654 5.218579 7.465759 3.910735 2.168387 3.415865 1.095151 2.169520 5.590752 7.399002 7.091952 5.006058 2.501144 0.000000 3.034098 6.381695 10.062024 7.822802 8.284889 6.496357 3.957978 5.417894 6.883082 8.829386 3.447130 3.456561 2.183381 2.190365 1.093592 5.874250 8.166672 8.964334 4.343928 4.357832 2.510425 0.000000 C10H7BrN2O2 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 0 260.02319999999986 AuxInfo=1/0/N:14,12,15,11,8,7,13,6,9,10,1,4,5,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22BrO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s4;;s6s7;s2s5s6;s3s4s5;s7;s7;s1s11;s12;s13s14;s8;s4;s5;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3306735 0.1532494 0.1374229 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= 5356 NPrTT= 27582 LenC2= 4876 LenP2D= 16751. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 7.65D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -657.492420216562 -657.551583211176 -0.059162994614 -657.669695313058 -0.118112101881 -656.884642186802 0.785053126256 -657.748155146033 -0.863512959231 -657.792463616959 -0.044308470926 -657.812044110230 -0.019580493271 -657.813493493450 -0.001449383220 -657.813621880756 -0.000128387305 -657.813642785662 -0.000020904907 -657.813643746145 -0.000000960483 -657.813643869949 -0.000000123804 -657.813643912922 -0.000000042973 -657.813643916571 -0.000000003649 -657.813643917305 -0.000000000734 -657.813643917328 -0.000000000023 -657.813643917335 -0.000000000008 -657.813643917 17 6.458967185939e+02 -3.227185251672e+03 1.074285931756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=96172942. IVT= 102517 IEndB= 102517 NGot= 402653184 MDV= 308767308 LenX= 308767308 LenY= 308739642 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652795 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=96077273. 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 67 vectors produced by pass 0 Test12= 8.52D-15 1.45D-09 XBig12= 1.30D+03 3.10D+01. AX will form 67 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.52D-15 1.45D-09 XBig12= 2.82D+02 3.16D+00. 66 vectors produced by pass 2 Test12= 8.52D-15 1.45D-09 XBig12= 1.89D+00 2.17D-01. 66 vectors produced by pass 3 Test12= 8.52D-15 1.45D-09 XBig12= 2.05D-03 6.50D-03. 61 vectors produced by pass 4 Test12= 8.52D-15 1.45D-09 XBig12= 8.79D-07 1.23D-04. 16 vectors produced by pass 5 Test12= 8.52D-15 1.45D-09 XBig12= 8.39D-11 1.36D-06. 2 vectors produced by pass 6 Test12= 8.52D-15 1.45D-09 XBig12= 7.90D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 344 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.584 15.718 145.750 0.027 -0.018 52.927 656.069 47.038 318.293 0.148 -0.112 76.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT955.500S 2017-11-14T10:17:33.000+01:00 -18.77854 -18.77107 -14.07116 -14.06887 -10.06272 -10.04662 -9.99314 -9.97566 -9.95249 -9.95017 -9.93600 -9.93446 -9.92825 -9.91852 -1.01065 -0.98092 -0.92774 -0.85658 -0.81502 -0.76703 -0.74158 -0.70242 -0.68079 -0.64854 -0.61864 -0.58633 -0.56765 -0.53437 -0.50088 -0.48698 -0.48178 -0.45070 -0.44672 -0.43379 -0.40907 -0.40491 -0.39007 -0.38777 -0.37724 -0.37212 -0.36460 -0.33948 -0.33316 -0.32146 -0.29276 -0.26852 -0.26805 -0.26330 -0.25973 -0.23852 -0.23290 -0.21269 -0.12552 -0.05955 -0.05646 -0.04880 -0.01464 0.02431 0.03287 0.03540 0.04685 0.05127 0.05637 0.07130 0.08948 0.09724 0.11037 0.12723 0.13970 0.14333 0.15897 0.16878 0.18231 0.19001 0.20389 0.20759 0.22230 0.22697 0.23004 0.24578 0.26253 0.26606 0.28445 0.29048 0.29073 0.30093 0.30838 0.32217 0.33183 0.34121 0.34464 0.35416 0.36000 0.36579 0.36960 0.37799 0.38310 0.38959 0.40508 0.41147 0.42083 0.42178 0.43188 0.43952 0.46740 0.46923 0.48460 0.49144 0.49299 0.52737 0.53396 0.55150 0.56004 0.56493 0.57791 0.60072 0.61461 0.65481 0.67826 0.68233 0.72542 0.73470 0.75211 0.76358 0.77452 0.77877 0.81960 0.85063 0.86679 0.88563 0.90662 0.91049 0.92509 0.93598 0.97684 0.99477 1.01995 1.05592 1.06521 1.09183 1.15135 1.15635 1.26144 1.31010 1.34090 1.38478 1.43622 1.44295 1.61905 1.75213 7.53090 22.24241 22.37392 22.42717 22.51016 22.52192 22.56319 22.62646 22.68285 22.72553 22.76006 31.41899 31.49030 41.50833 41.53635 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 Br O O N N C C C C C C C C C C H H H H H H H 0.007711 -0.238342 -0.210368 -0.463488 -0.412569 0.312129 0.476655 -0.346591 0.133018 0.158435 -0.332113 -0.379990 -0.224379 -0.232101 -0.205382 0.207676 0.336257 0.357795 0.243341 0.317109 0.239553 0.255644 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 O O N N C C C C C C C C C C 0.007711 -0.238342 -0.210368 -0.127231 -0.054774 0.312129 0.476655 -0.138915 0.133018 0.158435 -0.088772 -0.062881 -0.224379 0.007452 0.050262 0.00000 3.39270124e-01 -1.75871956e-01 1.72974937e-03 3.16584293e+02 1.57178787e+01 1.45750385e+02 2.72260665e-02 -1.83895632e-02 5.29274720e+01 -0.0009 -0.0008 -0.0006 4.0430 4.8715 7.1128 38.8296 57.7550 91.1446 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 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 38.8159 57.7542 91.1420 144.3938 159.5513 175.5679 185.4721 227.8657 285.0681 310.4979 343.1922 391.7957 416.9965 442.6835 532.0596 537.9923 560.2152 601.8730 626.3419 646.0178 654.2443 695.8726 711.6966 741.4843 759.5270 761.7330 805.0613 870.5291 881.0734 923.3709 942.2787 977.7063 982.2267 1017.8813 1073.3925 1096.8742 1124.3728 1195.7751 1209.0536 1231.1919 1297.7274 1309.6082 1312.6472 1333.1330 1370.7426 1407.1804 1441.2040 1466.9077 1550.4945 1593.0243 1632.0250 1662.8991 1712.6945 3073.5472 3142.8463 3146.5264 3158.7553 3175.2185 3600.2084 3601.1602 6.9504 7.0234 10.2398 5.7577 12.6218 8.7458 5.4651 9.1572 6.5350 3.6660 9.2204 8.6866 3.7705 3.6963 1.2946 5.4836 3.2175 7.3679 10.6136 1.1269 7.5437 2.2724 9.4421 6.5916 5.1166 9.1432 1.3694 1.4035 5.2203 1.4952 1.4259 5.4120 3.4586 1.3236 2.3591 1.9541 3.0943 1.1989 2.2310 2.0453 4.8254 1.7578 1.7862 1.7991 4.3777 2.4942 1.8123 2.3989 5.6107 6.2737 7.9986 7.8270 8.2839 1.0866 1.0884 1.0920 1.0953 1.0978 1.0788 1.0825 0.0062 0.0138 0.0501 0.0707 0.1893 0.1588 0.1108 0.2801 0.3129 0.2082 0.6398 0.7856 0.3863 0.4268 0.2159 0.9351 0.5950 1.5725 2.4532 0.2771 1.9024 0.6483 2.8178 2.1352 1.7391 3.1258 0.5229 0.6267 2.3876 0.7511 0.7459 3.0481 1.9659 0.8080 1.6014 1.3852 2.3048 1.0100 1.9215 1.8266 4.7880 1.7762 1.8133 1.8838 4.8463 2.9100 2.2178 3.0414 7.9471 9.3804 12.5522 12.7520 14.3167 6.0480 6.3341 6.3697 6.4392 6.5208 8.2388 8.2713 1.4408 0.2253 1.2696 0.7625 0.8849 2.3924 1.2039 0.6256 1.6696 0.3080 8.9551 22.8830 2.4116 2.5651 60.2471 3.2079 7.2431 9.5395 51.2169 164.8517 41.5207 32.3193 35.5012 14.2835 19.9962 37.4416 37.6553 0.0575 69.0865 31.2665 14.6669 25.4663 30.5365 3.2387 25.7178 16.1178 10.9486 7.8005 170.1894 11.5030 351.5356 43.7476 31.2214 122.0766 3.3262 8.1636 16.7136 31.3075 78.9513 26.5536 127.5702 89.4294 881.9623 21.1365 12.4848 4.0002 23.9342 9.6188 110.6878 55.1613 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