Gaussian 09 GINC-KIMIK2019 CBGUSER 000186383 EM64L-G09RevD.01 9-Oct-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 266.0078999999999 0 1 AuxInfo=1/0/N:15,10,13,14,8,11,12,9,1,6,5,7,4,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,12.2,13.1,14.1,15.1/rA:23BrO1O1O1NNN2C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s5;s5s6s7;s8;s2s8;s3s7s10;s1s11;s4s6;s14;s5;s10;s6;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26377.inp" -scrdir="/scratch/" chk=000186383.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 000186383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 5 6 6 6 7 7 8 8 10 10 11 13 13 14 15 15 15 13 11 12 14 8 9 16 9 14 18 9 12 10 11 12 17 13 19 20 15 21 22 23 1.9401 1.2036 1.2069 1.2153 1.4056 1.4158 1.0456 1.4249 1.4233 1.034 1.3215 1.4339 1.3531 1.5257 1.487 1.0875 1.5046 1.1114 1.1107 1.4923 1.1062 1.1014 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 9 14 9 5 5 10 5 5 6 8 8 12 2 2 8 3 3 7 1 1 1 11 11 19 4 4 6 14 14 14 21 21 22 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 16 16 14 18 18 12 10 11 11 6 7 7 12 17 17 8 13 13 7 10 10 11 19 20 19 20 20 6 15 15 21 22 23 22 23 23 117.33 120.3435 122.2838 125.8178 113.8211 120.3611 121.0889 121.1192 113.8911 124.988 118.7014 123.9742 117.324 121.3312 123.8348 114.8335 119.7814 125.3941 114.8245 120.5085 124.3357 115.1556 112.4857 107.4105 107.4156 110.7487 111.4505 107.0706 120.1677 125.6087 114.2236 110.0886 112.8034 112.827 106.6054 106.6245 107.5154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 16 16 8 8 16 16 14 14 18 18 9 9 18 18 12 12 9 9 5 5 11 11 5 5 10 10 8 8 17 17 2 2 2 8 8 8 4 4 4 6 6 6 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 9 9 12 12 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 10 11 10 11 6 7 6 7 5 7 5 7 4 15 4 15 5 6 3 10 12 17 12 17 2 13 2 13 3 7 3 7 1 19 20 1 19 20 21 22 23 21 22 23 0.0776 -179.4647 177.755 -1.7873 -179.9854 -0.2196 2.3856 -177.8486 -0.0801 -179.8615 179.87 0.0886 0.0583 -179.948 -179.8888 0.1048 0.357 -179.8742 179.8054 -0.3286 -0.0822 -179.8029 179.407 -0.3137 13.7896 -166.0866 -165.7322 14.3916 -179.9427 0.1971 -0.1983 179.9415 -7.8555 112.3501 -128.5639 172.0127 -67.7817 51.3043 0.0138 -118.9235 118.9907 -179.9795 61.0832 -61.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5565 NPrTT= 28527 LenC2= 5098 LenP2D= 17235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 1.85D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00588 0.00869 0.01180 0.01367 0.01381 0.01483 0.01669 0.01781 0.01941 0.02006 0.02364 0.02844 0.03279 0.04987 0.05857 0.06992 0.07255 0.07512 0.07568 0.14585 0.15209 0.16000 0.16005 0.16042 0.16131 0.16281 0.16401 0.17436 0.20443 0.22482 0.23079 0.23451 0.23575 0.24874 0.25001 0.25037 0.25203 0.25439 0.26659 0.28886 0.31958 0.32382 0.32447 0.32638 0.33054 0.33445 0.33554 0.33958 0.35269 0.37475 0.38252 0.40464 0.41731 0.42163 0.43673 0.44067 0.52062 0.58616 0.60141 0.80262 1.00349 1.02286 RFO step: Lambda=-8.31252632D-07. 1 2 3 0.00161850 0.00000192 0.00000000 0.00000164 0.00000014 0.00000014 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 A37 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 3.76801 2.37489 2.38859 2.39822 2.63875 2.61208 1.96776 2.66649 2.64811 1.93610 2.50581 2.70349 2.60783 2.84664 2.80744 2.06459 2.88800 2.08365 2.08370 2.86661 2.07659 2.08871 2.08883 2.06953 2.13032 2.08333 2.22267 1.95961 2.10090 2.08032 2.08461 1.99260 2.20598 2.05482 2.19366 2.03471 2.11259 2.12994 2.04065 2.08236 2.16992 2.03090 2.12592 2.13162 2.02564 1.97364 1.85897 1.85946 1.93281 1.93135 1.90418 2.12145 2.15487 2.00686 1.89918 1.93951 1.93835 1.90183 1.90087 1.88345 -0.00336 3.13798 3.14134 -0.00050 -3.13761 0.00357 0.00096 -3.14104 0.00615 -3.13507 -3.14009 0.00188 -0.00478 3.13808 -3.14138 0.00148 0.00004 3.14123 3.13993 -0.00347 -0.00012 -3.14102 -3.14143 0.00085 0.00108 -3.13972 -3.14078 0.00160 -3.13988 0.00352 0.00106 -3.13872 0.00716 2.09203 -2.07731 -3.13527 -1.05040 1.06345 -0.01175 -2.10586 2.08047 3.12855 1.03444 -1.06242 0.00004 0.00030 0.00023 -0.00010 -0.00005 0.00015 -0.00005 -0.00011 0.00009 0.00002 -0.00007 0.00006 0.00011 -0.00004 -0.00021 -0.00003 -0.00003 -0.00005 0.00001 0.00012 -0.00001 -0.00003 -0.00001 -0.00003 -0.00008 0.00011 -0.00004 0.00007 -0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00010 -0.00003 0.00014 -0.00001 -0.00003 0.00004 -0.00007 -0.00007 0.00014 -0.00009 0.00006 0.00003 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00005 0.00003 0.00004 -0.00007 -0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00004 0.00003 0.00000 0.00004 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00007 -0.00008 -0.00004 -0.00005 0.00001 -0.00003 -0.00002 -0.00006 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00005 -0.00001 0.00002 0.00004 -0.00003 0.00005 -0.00001 -0.00001 -0.00002 0.00004 -0.00003 -0.00004 0.00002 -0.00003 -0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00002 -0.00004 -0.00004 -0.00007 0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00008 -0.00006 -0.00006 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00010 0.00001 0.00009 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00004 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00008 0.00006 -0.00028 0.00039 -0.00012 -0.00005 0.00001 0.00004 -0.00001 -0.00002 0.00018 -0.00006 -0.00006 -0.00004 -0.00002 0.00000 0.00045 0.00046 -0.00023 -0.00003 -0.00068 -0.00048 -0.00032 -0.00050 -0.00053 -0.00071 0.00011 -0.00116 0.00033 -0.00093 0.00004 0.00024 -0.00021 -0.00001 0.00004 -0.00002 0.00003 -0.00003 0.00020 -0.00025 0.00021 -0.00023 0.00017 -0.00003 0.00022 0.00003 -0.00431 -0.00459 -0.00468 -0.00384 -0.00412 -0.00421 0.00000 0.00009 0.00003 0.00129 0.00138 0.00132 0.00020 0.00041 0.00034 0.00010 -0.00017 0.00026 -0.00009 -0.00022 0.00015 0.00001 -0.00016 0.00019 0.00026 -0.00008 -0.00051 -0.00005 0.00004 -0.00017 0.00002 0.00048 -0.00008 -0.00004 -0.00004 -0.00002 -0.00045 0.00047 0.00019 0.00029 -0.00047 0.00001 0.00007 0.00003 -0.00011 -0.00028 -0.00011 0.00039 -0.00009 -0.00026 0.00035 -0.00027 -0.00013 0.00040 -0.00030 0.00017 0.00013 -0.00019 -0.00012 -0.00035 0.00026 -0.00031 0.00073 0.00017 0.00016 -0.00033 -0.00005 -0.00025 -0.00045 0.00024 0.00022 0.00032 0.00097 0.00036 -0.00021 -0.00082 -0.00027 -0.00055 0.00088 0.00060 -0.00277 -0.00251 -0.00076 -0.00050 0.00155 0.00101 -0.00061 -0.00115 -0.00031 -0.00059 0.00028 0.00069 -0.00058 -0.00096 0.00012 -0.00027 0.00111 0.00216 0.00045 0.00150 0.00015 -0.00025 0.00052 0.00011 0.00246 0.00236 0.00325 0.00135 0.00126 0.00214 -0.00133 -0.00145 -0.00138 -0.00078 -0.00090 -0.00083 0.00018 0.00037 0.00030 0.00003 -0.00016 0.00023 -0.00011 -0.00024 0.00016 0.00000 -0.00016 0.00017 0.00023 -0.00008 -0.00046 -0.00004 0.00001 -0.00009 -0.00004 0.00042 -0.00005 -0.00005 -0.00003 -0.00003 -0.00043 0.00046 0.00009 0.00030 -0.00038 0.00002 0.00007 0.00003 -0.00010 -0.00029 -0.00009 0.00038 -0.00007 -0.00023 0.00030 -0.00025 -0.00016 0.00040 -0.00028 0.00018 0.00010 -0.00016 -0.00019 -0.00029 -0.00002 0.00007 0.00060 0.00013 0.00016 -0.00029 -0.00006 -0.00027 -0.00028 0.00018 0.00016 0.00028 0.00096 0.00036 0.00024 -0.00036 -0.00050 -0.00058 0.00020 0.00012 -0.00309 -0.00301 -0.00129 -0.00121 0.00165 -0.00015 -0.00028 -0.00207 -0.00027 -0.00035 0.00008 0.00067 -0.00053 -0.00098 0.00014 -0.00030 0.00131 0.00191 0.00066 0.00126 0.00032 -0.00028 0.00074 0.00014 -0.00186 -0.00223 -0.00143 -0.00249 -0.00286 -0.00206 -0.00133 -0.00135 -0.00134 0.00051 0.00048 0.00049 3.76819 2.37526 2.38889 2.39826 2.63858 2.61232 1.96764 2.66625 2.64826 1.93610 2.50565 2.70367 2.60805 2.84655 2.80698 2.06455 2.88801 2.08355 2.08366 2.86703 2.07653 2.08866 2.08880 2.06950 2.12989 2.08379 2.22276 1.95990 2.10052 2.08034 2.08468 1.99262 2.20588 2.05453 2.19357 2.03509 2.11252 2.12971 2.04096 2.08211 2.16977 2.03131 2.12564 2.13180 2.02575 1.97348 1.85878 1.85917 1.93279 1.93142 1.90479 2.12158 2.15503 2.00657 1.89912 1.93924 1.93807 1.90201 1.90103 1.88374 -0.00240 3.13834 3.14158 -0.00086 -3.13811 0.00299 0.00116 -3.14092 0.00306 -3.13808 -3.14138 0.00066 -0.00312 3.13794 3.14153 -0.00060 -0.00023 3.14088 3.14001 -0.00280 -0.00065 3.14118 -3.14128 0.00055 0.00239 -3.13781 -3.14012 0.00287 -3.13956 0.00325 0.00180 -3.13858 0.00530 2.08980 -2.07873 -3.13776 -1.05326 1.06139 -0.01308 -2.10721 2.07913 3.12906 1.03492 -1.06192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000299 0.000066 0.005702 0.001619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.123873e-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 5 5 5 6 6 6 7 7 8 8 10 10 11 13 13 14 15 15 15 13 11 12 14 8 9 16 9 14 18 9 12 10 11 12 17 13 19 20 15 21 22 23 1.9939 1.2567 1.264 1.2691 1.3964 1.3823 1.0413 1.411 1.4013 1.0245 1.326 1.4306 1.38 1.5064 1.4856 1.0925 1.5283 1.1026 1.1026 1.5169 1.0989 1.1053 1.1054 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 9 9 9 14 9 5 5 10 5 5 6 8 8 12 2 2 8 3 3 7 1 1 1 11 11 19 4 4 6 14 14 14 21 21 22 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 9 16 16 14 18 18 12 10 11 11 6 7 7 12 17 17 8 13 13 7 10 10 11 19 20 19 20 20 6 15 15 21 22 23 22 23 23 118.5754 122.0585 119.3658 127.3495 112.2772 120.3728 119.1936 119.4394 114.1674 126.3932 117.7324 125.6874 116.5802 121.0426 122.0365 116.9208 119.3104 124.3275 116.3621 121.8062 122.1328 116.0609 113.0812 106.5113 106.5393 110.7416 110.658 109.1017 121.5502 123.465 114.9847 108.815 111.1257 111.0593 108.9667 108.912 107.914 -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 = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 16 16 8 8 16 16 14 14 18 18 9 9 18 18 12 12 9 9 5 5 11 11 5 5 10 10 8 8 17 17 2 2 2 8 8 8 4 4 4 6 6 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 9 9 12 12 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 10 11 10 11 6 7 6 7 5 7 5 7 4 15 4 15 5 6 3 10 12 17 12 17 2 13 2 13 3 7 3 7 1 19 20 1 19 20 21 22 23 21 22 -0.1924 179.7932 179.9858 -0.0286 -179.7719 0.2048 0.0548 -179.9685 0.3526 -179.6263 -179.9137 0.1074 -0.2736 179.799 180.012 0.0846 0.0022 179.9792 179.9047 -0.1986 -0.0067 180.0326 -179.9905 0.0488 0.0621 -179.8926 -179.9534 0.0919 -179.9017 0.2019 0.0609 -179.8354 0.4103 119.8644 -119.0209 -179.6375 -60.1834 60.9313 -0.6731 -120.6568 119.2022 179.2527 59.269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0078999999999 AuxInfo=1/0/N:15,10,13,14,8,11,12,9,1,6,5,7,4,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,12.2,13.1,14.1,15.1/rA:23BrO1O1O1NNN2C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s5;s5s6s7;s8;s2s8;s3s7s10;s1s11;s4s6;s14;s5;s10;s6;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.058853 0.000000 7.148263 5.933112 0.000000 7.021992 4.058557 6.334164 0.000000 5.298754 2.717770 4.060119 2.648414 0.000000 7.724778 4.998157 4.641828 2.289349 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21391 0.77689 1.14899 1.35710 1.14909 0.36015 0.52138 0.34047 0.02054 0.02036 0.02100 1.13249 0.85914 0.97936 0.85314 1.31402 1.02692 1.05327 0.40730 0.24469 0.26301 1.13244 0.85922 0.97489 0.83049 1.32721 1.02495 1.05755 0.42486 0.29851 0.24117 1.13241 0.85929 0.96895 0.84496 1.18480 1.09722 1.14041 0.29662 0.37419 0.33128 1.15914 0.83113 0.82480 0.76453 0.95467 1.09938 1.05974 0.10167 0.37327 0.29868 1.15920 0.83109 0.82873 0.73737 0.96178 1.10249 1.04243 0.19298 0.34554 0.21469 1.15970 0.83036 0.88200 0.72916 1.08338 0.90873 0.95556 0.22427 0.17766 0.09735 1.17440 0.81393 0.76552 0.34630 0.82846 0.84272 0.90461 -0.10624 0.10349 -0.00742 1.17443 0.81441 0.78221 0.19042 0.82364 0.83605 0.86471 0.07828 0.12954 0.12445 1.17432 0.81399 0.75179 0.57219 0.93990 0.82185 0.87798 0.20997 0.17649 0.06597 1.17454 0.81378 0.79571 0.26859 0.91352 0.79712 0.79161 0.02251 0.07648 0.11532 1.17445 0.81405 0.79100 0.26387 0.87541 0.80079 0.85412 0.19586 0.13595 0.10722 1.17430 0.81411 0.71646 0.89198 0.83170 0.94913 0.87861 0.12323 0.25163 0.19776 1.17455 0.81413 0.80102 0.21193 0.93285 0.76102 0.79682 0.01606 0.12464 0.09658 1.17413 0.81431 0.72439 0.72339 0.87250 0.93974 0.95165 0.13857 0.21837 0.24509 0.45087 0.13475 0.51177 0.22995 0.47904 0.16295 0.49882 0.19650 0.49969 0.19101 0.50100 0.22739 0.50363 0.24081 0.50372 0.24107 3.2690 -1.1562 -1.5814 3.8111 -73.5551 -102.2074 -118.6734 -12.5862 -10.5113 -14.4155 24.5902 -4.0621 -20.5281 -12.5862 -10.5113 -14.4155 262.5809 132.6044 -19.3965 63.0658 21.2780 24.8314 46.3114 24.1693 7.0339 3.4416 -4371.1102 -795.5088 -1542.5165 31.3775 -429.6719 174.8358 -381.7820 -323.7907 -454.6523 -868.8603 -993.4785 -424.4333 -104.8720 -119.0599 63.2698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0078999999999 AuxInfo=1/0/N:15,10,13,14,8,11,12,9,1,6,5,7,4,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,12.2,13.1,14.1,15.1/rA:23BrO1O1O1NNN2C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s5;s5s6s7;s8;s2s8;s3s7s10;s1s11;s4s6;s14;s5;s10;s6;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.121986 0.000000 7.278469 6.029510 0.000000 7.030840 3.909957 6.433412 0.000000 5.379036 2.699159 4.096983 2.673028 0.000000 7.754505 4.892307 4.684717 2.331381 2.391005 0.000000 7.165319 4.979284 2.355947 4.229167 2.409864 2.328905 0.000000 4.360235 2.387899 3.648176 3.985628 1.396364 3.667885 2.827653 0.000000 6.668377 4.081356 3.536677 2.921689 1.382255 1.411045 1.326020 2.388909 0.000000 4.996515 3.676329 2.408807 5.064703 2.397598 4.146696 2.474123 1.380002 2.735823 0.000000 2.949691 1.256735 4.981851 4.452363 2.437482 4.824939 4.325758 1.506375 3.721615 2.576892 0.000000 6.479768 4.879519 1.263990 5.219216 2.832995 3.654349 1.430628 2.495189 2.378157 1.485635 3.926612 0.000000 1.993944 2.465995 5.286961 5.980359 3.819199 6.196224 5.282016 2.578613 4.965561 3.014877 1.528263 4.500483 0.000000 7.907373 4.837728 6.003516 1.269084 2.906484 1.401318 3.665722 4.302583 2.520699 5.108046 5.125532 4.893185 6.618043 0.000000 9.388332 6.291978 7.114180 2.456592 4.407631 2.461814 4.764857 5.800239 3.825232 6.520023 6.638356 6.115757 8.134516 1.516947 0.000000 5.375919 2.357959 5.136497 1.892565 1.041292 2.572272 3.323874 2.139549 2.099182 3.353696 2.612498 3.872640 4.129760 2.537283 4.038457 0.000000 4.674744 4.102567 2.654329 6.075339 3.404361 5.238421 3.451134 2.167391 3.827391 1.092535 2.867655 2.206919 2.710144 6.186219 7.609358 4.287459 0.000000 8.644592 5.866097 4.655932 3.246041 3.268362 1.024541 2.404553 4.420655 2.033914 4.643795 5.696930 3.833899 6.993368 2.113109 2.606744 3.577741 5.709262 0.000000 2.537963 3.179582 5.045291 6.449470 4.157262 6.451556 5.317522 2.863028 5.166811 2.980349 2.178283 4.400234 1.102618 6.989262 8.494585 4.591787 2.487908 7.178565 0.000000 2.538388 3.174315 5.057730 6.441850 4.158510 6.450528 5.322553 2.867278 5.168647 2.990515 2.177248 4.409962 1.102646 6.983643 8.487734 4.590038 2.502881 7.178637 1.796475 0.000000 9.591166 6.469369 8.061728 2.571255 4.980844 3.377129 5.706027 6.369813 4.645694 7.243958 7.005528 7.000443 8.530203 2.141003 1.098882 4.404918 8.316974 3.671536 8.952056 8.945474 0.000000 9.933626 6.879065 7.184982 3.183680 4.857501 2.761156 4.896039 6.214701 4.120993 6.816022 7.144083 6.276120 8.608263 2.175181 1.105298 4.604684 7.900916 2.647392 8.840496 9.012933 1.794089 0.000000 9.926057 6.871907 7.194302 3.175417 4.858786 2.771648 4.905629 6.214058 4.127746 6.818199 7.138991 6.283458 8.602065 2.174396 1.105363 4.603208 7.902024 2.665548 9.014216 8.826809 1.793531 1.787486 0.000000 0.7016109 0.1933723 0.1518869 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5565 NPrTT= 28527 LenC2= 5097 LenP2D= 17224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 1.83D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -711.726939278788 -710.958681752113 0.768257526674 -711.586033780279 -0.627352028166 -709.903132170805 1.682901609474 -712.061879970921 -2.158747800116 -712.071542966464 -0.009662995544 -712.101422450316 -0.029879483852 -712.102751916729 -0.001329466413 -712.103095338665 -0.000343421937 -712.103149365886 -0.000054027220 -712.103175717621 -0.000026351735 -712.103180532367 -0.000004814746 -712.103181302882 -0.000000770515 -712.103181404219 -0.000000101337 -712.103181422309 -0.000000018089 -712.103181423947 -0.000000001638 -712.103181424080 -0.000000000132 -712.103181424061 0.000000000018 -712.103181424 18 7.006887237508e+02 -3.504174215303e+03 1.168797506386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.28612987e+00 -4.54868535e-01 -6.22189484e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.014669769 -0.003955394 -0.012326616 0.011603182 -0.056038401 -0.054107717 -0.009060396 0.046477345 0.066663856 -0.048501291 -0.025408973 -0.047996172 0.004886864 0.002167677 0.007998467 -0.002833606 0.000987900 0.000777328 0.008163333 -0.004587022 -0.004859820 0.003377688 -0.013854101 -0.022632358 -0.006164168 -0.005208316 -0.009069936 0.002954277 0.014000634 0.020373214 0.006468554 0.049803513 0.053908927 0.008440746 -0.043356627 -0.061792118 -0.005201254 0.014943872 0.016145603 0.032620518 0.029771874 0.051151407 0.018257861 -0.009681068 -0.010206569 0.004238070 0.005071196 0.007748576 -0.004705336 -0.000112583 -0.001401836 -0.008111632 -0.001302679 -0.003680233 0.002326204 -0.000263637 -0.004021450 0.001104750 -0.005587123 -0.000487953 -0.003466747 0.001983374 0.002133189 -0.001165179 0.000282758 0.004055361 -0.000562668 0.003865783 0.001626847 0.066663856 0.023280263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -712.120232537485 -712.120472529755 -0.000239992270 -712.120473741785 -0.000001212030 -712.120473753973 -0.000000012188 -712.120474614043 -0.000000860069 -712.120474709142 -0.000000095099 -712.120474713266 -0.000000004125 -712.120474714398 -0.000000001131 -712.120474714489 -0.000000000091 -712.120474714508 -0.000000000019 -712.120474714524 -0.000000000016 -712.120474715 11 7.001607793916e+02 -3.494989337129e+03 1.164439604937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.806000 -18.789139 -18.744236 -14.086550 -14.084686 -14.019511 -10.059966 -10.057569 -10.042670 -10.015753 -10.007965 -9.986374 -9.954720 -9.937300 -1.010615 -1.004511 -0.969616 -0.943081 -0.896193 -0.845565 -0.784998 -0.763617 -0.719020 -0.687091 -0.650605 -0.635913 -0.579110 -0.570337 -0.524288 -0.513393 -0.495352 -0.468970 -0.465089 -0.459803 -0.453732 -0.427513 -0.422228 -0.407100 -0.399321 -0.387511 -0.380546 -0.371482 -0.368558 -0.358697 -0.346673 -0.325276 -0.267227 -0.259624 -0.258489 -0.258176 -0.257257 -0.251648 -0.234388 -0.209418 -0.144000 -0.099813 -0.074220 -0.047351 -0.039472 0.024376 0.031456 0.040015 0.046002 0.057330 0.071782 0.075411 0.095173 0.100649 0.106378 0.112334 0.118119 0.135888 0.148369 0.149016 0.150924 0.166093 0.173671 0.180725 0.200972 0.206475 0.222286 0.227889 0.241831 0.246476 0.249314 0.253214 0.273836 0.283996 0.284705 0.301883 0.305226 0.305853 0.331916 0.343780 0.343994 0.353029 0.366359 0.370172 0.374167 0.383965 0.403309 0.424396 0.445677 0.451547 0.452470 0.456064 0.467212 0.477444 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-0.37716 -0.07113 -0.05033 0.38645 -0.15201 -0.04209 0.01390 0.23872 0.08590 -0.02287 -0.10703 -0.15639 -0.11939 0.33652 -0.06374 0.04092 0.09705 0.15369 0.09415 0.01325 0.19730 -0.04289 0.00397 -0.19745 -0.28667 -0.09817 -0.20953 -0.20134 0.09881 0.02440 -0.07999 0.36253 -0.20733 0.28080 -0.44098 -0.01207 0.03358 0.04740 -0.12228 -0.18952 -0.04080 0.03780 0.17707 -0.12299 0.03574 -0.57002 -0.47657 -0.89737 -0.17234 -0.04411 -0.08190 0.72915 0.59531 0.57726 0.08690 0.15240 0.52323 -1.84970 0.05313 -1.08213 0.33208 -0.14127 0.49369 0.20433 0.11412 -0.08962 0.13700 0.30243 -0.10822 0.05281 -0.03209 -0.08007 -0.06762 -0.08568 -0.02308 -0.00372 -0.00600 -0.01450 -0.13016 0.00196 0.00124 -0.00468 -0.01708 -0.00608 0.00371 -0.00487 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21538 0.77407 1.12964 1.33665 1.17579 0.35882 0.51453 0.37502 0.02095 0.02146 0.02064 1.13259 0.85906 0.98276 0.87800 1.32823 0.97624 1.04704 0.42144 0.29196 0.25162 1.13255 0.85913 0.97810 0.85952 1.32225 1.00869 1.03314 0.44176 0.31754 0.26276 1.13252 0.85920 0.97205 0.87335 1.17152 1.09266 1.11536 0.31963 0.39292 0.33909 1.15910 0.83112 0.82740 0.74642 0.96804 1.10243 1.06484 0.09172 0.36985 0.28540 1.15915 0.83111 0.83014 0.72052 0.97802 1.10459 1.04459 0.19399 0.33510 0.19700 1.15972 0.83034 0.88370 0.73650 1.08103 0.90451 0.95478 0.22841 0.17407 0.08816 1.17440 0.81395 0.76576 0.34823 0.82898 0.83998 0.90464 -0.10469 0.10773 -0.01919 1.17437 0.81440 0.78331 0.16815 0.83273 0.84004 0.87483 0.08566 0.12271 0.11928 1.17437 0.81398 0.75477 0.58557 0.94047 0.80938 0.86409 0.19826 0.17543 0.06740 1.17461 0.81381 0.79357 0.31041 0.91424 0.74075 0.81239 0.00434 0.11979 0.08675 1.17451 0.81409 0.78908 0.28833 0.86357 0.79025 0.84456 0.19746 0.14014 0.10169 1.17435 0.81412 0.71756 0.89198 0.80893 0.94604 0.87676 0.11337 0.24487 0.21339 1.17461 0.81416 0.79906 0.24158 0.91860 0.75119 0.78938 0.02137 0.13514 0.09837 1.17416 0.81431 0.72517 0.72637 0.85849 0.93679 0.95374 0.13521 0.21149 0.24100 0.44958 0.12708 0.50900 0.23071 0.48223 0.15358 0.50247 0.19350 0.50238 0.19322 0.50325 0.22093 0.50274 0.24758 0.50259 0.24683 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O O N N N C C C C C C C C H H H H H H H H 0.057045 -0.168935 -0.215438 -0.268298 -0.446322 -0.394211 -0.041229 0.340202 0.184514 -0.383731 0.229337 -0.003692 -0.801364 0.256538 -0.776744 0.423341 0.260290 0.364190 0.304029 0.304404 0.275826 0.249677 0.250572 0.00000 1.27753339e+00 -5.33009473e-01 -4.47508416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2472 -1.3548 -1.1375 3.6977 -73.8284 -101.6851 -122.4391 -12.3832 -10.2500 -15.7084 25.4891 -2.3675 -23.1215 -12.3832 -10.2500 -15.7084 258.6166 131.6024 -18.3688 59.9859 21.9471 25.5714 47.5547 24.4805 5.4505 1.6549 -4441.7351 -802.1154 -1603.0743 -0.2519 -411.1799 144.6459 -406.5434 -332.4029 -495.3933 -867.3399 -1013.9724 -434.0564 -112.7647 -112.3022 53.0769 0 -712.1204747 3.188E-9 1.337E-4 18.9505121,-1.7602072,-17.1903049,-9.2065971,-7.6206213,-11.6787885 C01 [X(C8H8Br1N3O3)] 1.2775334 -0.5330095 -0.4475084 @ -0.000026520 0.000006114 -0.000034992 0.000064676 -0.000166493 -0.000239964 0.000034297 0.000075217 0.000232850 0.000075331 0.000063879 0.000047256 0.000003112 -0.000031988 -0.000162188 -0.000133495 0.000178987 0.000032181 -0.000018692 -0.000107086 -0.000010841 0.000084993 -0.000219400 -0.000150805 0.000260244 0.000076028 0.000217696 0.000114097 0.000086483 0.000277950 -0.000113916 0.000213732 0.000401922 -0.000247053 -0.000032099 -0.000418474 0.000049984 0.000018186 0.000083442 -0.000249538 -0.000249194 -0.000051943 0.000226669 0.000021081 0.000016804 -0.000092331 0.000087027 -0.000011994 0.000018989 0.000000813 -0.000053071 0.000048632 -0.000017021 -0.000018734 0.000011055 -0.000032773 -0.000059350 -0.000021675 0.000006137 -0.000062160 -0.000016993 0.000007547 0.000005344 -0.000043427 0.000014931 -0.000015053 -0.000028440 -0.000000108 -0.000025876 266.0078999999999 AuxInfo=1/0/N:15,10,13,14,8,11,12,9,1,6,5,7,4,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,12.2,13.1,14.1,15.1/rA:23BrO1O1O1NNN2C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s5;s5s6s7;s8;s2s8;s3s7s10;s1s11;s4s6;s14;s5;s10;s6;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000186383 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H8BrN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.0078999999999 0 1 AuxInfo=1/0/N:15,10,13,14,8,11,12,9,1,6,5,7,4,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,12.2,13.1,14.1,15.1/rA:23BrO1O1O1NNN2C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s5;s5s6s7;s8;s2s8;s3s7s10;s1s11;s4s6;s14;s5;s10;s6;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6079.inp" -scrdir="/scratch/" chk=000186383-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 000186383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000445 0.000140 0.027973 0.008506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.566841e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 918.2684940432 167 387 167 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0078999999999 AuxInfo=1/0/N:15,10,13,14,8,11,12,9,1,6,5,7,4,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,12.2,13.1,14.1,15.1/rA:23BrO1O1O1NNN2C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s5;s5s6s7;s8;s2s8;s3s7s10;s1s11;s4s6;s14;s5;s10;s6;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.121986 0.000000 7.278470 6.029510 0.000000 7.030840 3.909957 6.433411 0.000000 5.379037 2.699159 4.096983 2.673028 0.000000 7.754506 4.892307 4.684717 2.331381 2.391005 0.000000 7.165319 4.979284 2.355946 4.229167 2.409864 2.328906 0.000000 4.360235 2.387899 3.648177 3.985627 1.396364 3.667885 2.827653 0.000000 6.668378 4.081356 3.536677 2.921688 1.382255 1.411045 1.326020 2.388909 0.000000 4.996515 3.676328 2.408807 5.064702 2.397598 4.146696 2.474123 1.380002 2.735823 0.000000 2.949692 1.256735 4.981850 4.452363 2.437482 4.824939 4.325757 1.506374 3.721615 2.576891 0.000000 6.479768 4.879518 1.263990 5.219216 2.832995 3.654349 1.430628 2.495189 2.378158 1.485634 3.926611 0.000000 1.993944 2.465996 5.286961 5.980360 3.819200 6.196225 5.282017 2.578614 4.965562 3.014878 1.528263 4.500483 0.000000 7.907374 4.837729 6.003515 1.269084 2.906484 1.401318 3.665722 4.302583 2.520699 5.108046 5.125532 4.893185 6.618044 0.000000 9.388332 6.291978 7.114179 2.456592 4.407631 2.461813 4.764857 5.800238 3.825231 6.520023 6.638356 6.115757 8.134516 1.516946 0.000000 5.375919 2.357959 5.136496 1.892565 1.041291 2.572273 3.323874 2.139548 2.099182 3.353696 2.612498 3.872640 4.129761 2.537284 4.038458 0.000000 4.674744 4.102567 2.654329 6.075339 3.404361 5.238421 3.451134 2.167392 3.827392 1.092534 2.867655 2.206919 2.710145 6.186219 7.609358 4.287459 0.000000 8.644593 5.866097 4.655932 3.246041 3.268362 1.024541 2.404553 4.420654 2.033914 4.643795 5.696930 3.833899 6.993369 2.113110 2.606744 3.577742 5.709262 0.000000 2.537963 3.179582 5.045291 6.449470 4.157262 6.451556 5.317522 2.863028 5.166811 2.980349 2.178283 4.400234 1.102618 6.989263 8.494585 4.591787 2.487908 7.178565 0.000000 2.538389 3.174316 5.057730 6.441850 4.158511 6.450528 5.322553 2.867279 5.168647 2.990515 2.177249 4.409961 1.102646 6.983644 8.487734 4.590038 2.502881 7.178637 1.796475 0.000000 9.591165 6.469369 8.061727 2.571255 4.980844 3.377128 5.706026 6.369812 4.645693 7.243957 7.005528 7.000442 8.530203 2.141002 1.098882 4.404918 8.316974 3.671536 8.952055 8.945474 0.000000 9.933625 6.879064 7.184981 3.183680 4.857500 2.761154 4.896038 6.214700 4.120992 6.816022 7.144082 6.276119 8.608263 2.175180 1.105298 4.604684 7.900915 2.647391 8.840496 9.012933 1.794089 0.000000 9.926056 6.871906 7.194301 3.175417 4.858785 2.771647 4.905629 6.214057 4.127745 6.818198 7.138991 6.283458 8.602065 2.174395 1.105362 4.603208 7.902024 2.665548 9.014216 8.826808 1.793531 1.787486 0.000000 C8H8BrN3O3 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 0 266.0078999999999 AuxInfo=1/0/N:15,10,13,14,8,11,12,9,1,6,5,7,4,2,3/CRV:2.3,4.3,5.3,6.3,7.3,8.3,12.2,13.1,14.1,15.1/rA:23BrO1O1O1NNN2C3C3C3C3C3CC3CHHHHHHHH/rB:;;;;;;s5;s5s6s7;s8;s2s8;s3s7s10;s1s11;s4s6;s14;s5;s10;s6;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7016110 0.1933722 0.1518869 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5565 NPrTT= 28527 LenC2= 5097 LenP2D= 17224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 1.83D-03 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -711.732937482399 -710.851059210342 0.881878272057 -711.578645035551 -0.727585825209 -709.909019080032 1.669625955519 -712.085821458863 -2.176802378831 -712.087907578032 -0.002086119169 -712.118229324859 -0.030321746827 -712.119930836773 -0.001701511913 -712.120343099491 -0.000412262719 -712.120408164047 -0.000065064556 -712.120448411582 -0.000040247535 -712.120460308248 -0.000011896665 -712.120461817657 -0.000001509409 -712.120462055817 -0.000000238160 -712.120462104110 -0.000000048293 -712.120462108535 -0.000000004425 -712.120462108725 -0.000000000190 -712.120462108748 -0.000000000023 -712.120462108750 -0.000000000003 -712.120462109 19 7.001607968046e+02 -3.494989376431e+03 1.164439623475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=100874677. IVT= 104539 IEndB= 104539 NGot= 939524096 MDV= 841020152 LenX= 841020152 LenY= 840991822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523695 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=100777267. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 8.47D-15 1.39D-09 XBig12= 6.56D+02 1.54D+01. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.47D-15 1.39D-09 XBig12= 3.39D+02 3.72D+00. 69 vectors produced by pass 2 Test12= 8.47D-15 1.39D-09 XBig12= 1.62D+00 2.39D-01. 69 vectors produced by pass 3 Test12= 8.47D-15 1.39D-09 XBig12= 1.93D-03 5.18D-03. 57 vectors produced by pass 4 Test12= 8.47D-15 1.39D-09 XBig12= 4.92D-07 9.37D-05. 15 vectors produced by pass 5 Test12= 8.47D-15 1.39D-09 XBig12= 1.06D-10 1.68D-06. 2 vectors produced by pass 6 Test12= 8.47D-15 1.39D-09 XBig12= 1.02D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.067 -4.315 173.728 -0.072 0.110 59.328 256.895 -43.871 463.066 -0.162 0.505 90.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1092.100S Mon Oct 9 14:44:12 2017 -18.80600 -18.78914 -18.74424 -14.08656 -14.08468 -14.01951 -10.05996 -10.05758 -10.04267 -10.01575 -10.00797 -9.98637 -9.95473 -9.93731 -1.01062 -1.00451 -0.96962 -0.94308 -0.89620 -0.84556 -0.78499 -0.76362 -0.71902 -0.68709 -0.65061 -0.63591 -0.57911 -0.57034 -0.52429 -0.51339 -0.49535 -0.46897 -0.46509 -0.45980 -0.45373 -0.42751 -0.42223 -0.40710 -0.39932 -0.38751 -0.38055 -0.37148 -0.36856 -0.35870 -0.34667 -0.32528 -0.26722 -0.25961 -0.25848 -0.25817 -0.25725 -0.25164 -0.23439 -0.20941 -0.14400 -0.09981 -0.07422 -0.04735 -0.03947 0.02438 0.03146 0.04006 0.04605 0.05734 0.07178 0.07541 0.09517 0.10066 0.10638 0.11233 0.11812 0.13587 0.14836 0.14900 0.15094 0.16609 0.17367 0.18071 0.20098 0.20648 0.22229 0.22788 0.24184 0.24648 0.24930 0.25322 0.27383 0.28393 0.28470 0.30188 0.30522 0.30584 0.33192 0.34378 0.34402 0.35301 0.36637 0.37019 0.37417 0.38395 0.40331 0.42432 0.44567 0.45156 0.45245 0.45604 0.46719 0.47746 0.50158 0.50627 0.51606 0.53622 0.56007 0.56841 0.58242 0.60491 0.63552 0.64540 0.69237 0.70375 0.70913 0.72647 0.73870 0.75609 0.77403 0.77730 0.79923 0.83464 0.85110 0.86210 0.88335 0.89422 0.93368 0.94178 0.96593 0.99092 1.00877 1.01784 1.02071 1.04439 1.07258 1.13340 1.16715 1.20883 1.21388 1.26756 1.31512 1.40797 1.42144 1.60297 1.67106 1.69964 6.85315 22.28540 22.36528 22.39691 22.46296 22.52723 22.56736 22.57710 22.66117 31.40937 31.46590 31.51554 41.48484 41.50403 41.55903 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O O N N N C C C C C C C C H H H H H H H H 0.057008 -0.168955 -0.215448 -0.268251 -0.446265 -0.394118 -0.041223 0.340228 0.184498 -0.383767 0.229303 -0.003647 -0.801323 0.256421 -0.776734 0.423322 0.260274 0.364196 0.304009 0.304385 0.275825 0.249686 0.250575 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 O N N N C C C C C C C C 0.057008 -0.168955 -0.215448 -0.268251 -0.022943 -0.029922 -0.041223 0.340228 0.184498 -0.123493 0.229303 -0.003647 -0.192929 0.256421 -0.000648 0.00000 -1.18087328e+00 -8.49827009e-01 7.03235956e-03 1.77067069e+02 -4.31488304e+00 1.73727668e+02 -7.17883129e-02 1.10325085e-01 5.93281765e+01 -46.2787 -6.6649 -5.6331 -0.8002 -0.0005 -0.0004 0.0004 28.6108 53.7747 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 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 -46.2616 28.5775 53.7688 63.8676 77.0283 84.5454 126.4464 143.4250 165.1784 170.1174 239.4752 249.8542 303.2316 347.6503 405.8666 435.4507 499.8948 538.2208 563.7781 571.3220 634.7141 639.0390 664.3592 690.6321 719.6077 738.5596 756.7632 849.9623 860.2611 893.5686 901.6132 942.5983 954.3921 985.9466 1022.0404 1040.6289 1061.3413 1127.2944 1128.1993 1204.2185 1221.6456 1241.4944 1256.3190 1380.9327 1385.1881 1409.7256 1422.2686 1452.7625 1463.6564 1492.4310 1544.3904 1597.9706 1613.6822 1616.6367 1623.9881 2995.8799 3036.2872 3080.8813 3109.8659 3142.6717 3185.4427 3243.0660 3524.3679 1.0325 7.4393 2.9051 8.6752 9.2796 4.9853 4.8918 7.4954 7.6611 13.9264 5.7331 5.8174 8.9446 5.1219 10.9791 4.1412 7.3997 4.6623 8.6935 3.1001 3.4201 6.3514 2.6754 6.2728 1.8642 6.3936 2.5715 6.6848 1.7712 4.7305 1.7554 1.0981 6.1901 1.7637 3.2183 1.6752 3.4786 1.1585 3.0004 1.9561 2.1611 1.5706 1.7856 4.0471 1.2425 1.0979 2.7149 1.3862 1.0454 2.7992 4.8034 6.6820 8.1140 8.2047 5.4082 1.0385 1.0570 1.0979 1.1061 1.0986 1.0935 1.0821 1.0776 0.0013 0.0036 0.0049 0.0208 0.0324 0.0210 0.0461 0.0908 0.1232 0.2375 0.1937 0.2140 0.4846 0.3647 1.0656 0.4627 1.0895 0.7957 1.6280 0.5962 0.8118 1.5282 0.6957 1.7628 0.5688 2.0548 0.8677 2.8453 0.7723 2.2254 0.8408 0.5748 3.3220 1.0101 1.9806 1.0688 2.3087 0.8674 2.2501 1.6713 1.9003 1.4263 1.6605 4.5471 1.4046 1.2855 3.2357 1.7237 1.3195 3.6735 6.7501 10.0529 12.4486 12.6338 8.4037 5.4919 5.7415 6.1401 6.3028 6.3930 6.5376 6.7052 7.8864 0.3436 0.0221 14.3967 1.6274 7.7956 0.1859 1.3421 14.9860 3.0444 1.1076 2.0520 17.7566 1.5391 16.0476 0.6515 0.7737 5.2469 12.5180 8.7713 0.5736 0.0057 32.5790 17.4514 9.5316 39.7705 4.1587 63.7041 19.4541 36.6212 2.2609 0.0266 101.2401 18.1769 29.4441 2.7733 11.2923 13.2871 7.9689 207.9515 60.5949 47.5970 100.9200 20.4626 54.4574 34.6323 23.1473 308.0812 152.6704 22.1991 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