Gaussian 09 GINC-KIMIK2072 CBGUSER 000225168 EM64L-G09RevD.01 10-Dec-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 232.0130999999999 0 1 AuxInfo=1/0/N:13,11,8,9,7,12,6,5,10,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s2s4s6;s8;s1s9s11;s7;s3;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16937.inp" -scrdir="/scratch/" chk=000225168.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 000225168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 11 11 13 13 13 12 10 5 7 14 7 10 6 8 9 10 13 11 15 12 16 12 17 18 19 20 1.9028 1.2069 1.4125 1.4275 1.0169 1.3053 1.4374 1.4126 1.4155 1.406 1.4924 1.4909 1.3878 1.0875 1.3897 1.0982 1.4075 1.0938 1.1097 1.0999 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 3 3 6 5 5 9 3 3 4 5 5 11 6 6 12 2 2 4 8 8 12 1 1 9 7 7 7 18 18 19 3 3 3 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 13 13 13 7 14 14 10 6 8 8 9 10 10 4 13 13 11 15 15 12 16 16 4 6 6 12 17 17 9 11 11 18 19 20 19 20 20 119.4973 119.4092 121.0935 122.811 118.9298 120.4752 120.595 119.3927 120.5638 120.0435 122.6865 115.3081 122.0054 119.2586 120.5724 120.169 119.4699 118.6747 121.8554 120.2488 124.2395 115.5117 119.9853 119.9284 120.0863 119.6985 119.003 121.2985 110.3828 112.3969 112.4009 106.3635 106.3664 108.5779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 14 5 5 14 14 10 10 7 7 3 3 8 8 3 3 6 6 5 5 10 10 5 5 9 9 3 3 3 4 4 4 5 5 15 15 6 6 16 16 8 8 17 17 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 11 11 11 11 5 5 5 5 7 7 7 7 7 7 10 10 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 6 8 6 8 4 13 4 13 3 13 2 6 9 10 9 10 11 15 11 15 12 16 12 16 2 4 2 4 18 19 20 18 19 20 12 17 12 17 1 11 1 11 1 9 1 9 -0.0026 179.9968 179.9969 -0.0036 0.0018 -179.9902 -179.9978 0.0102 0.0022 179.9937 179.9959 -0.0048 179.999 -0.0002 -0.0004 -179.9997 -179.9996 0.0009 -0.0001 -179.9996 0.0006 -179.9999 179.9999 -0.0007 -179.997 0.0038 0.0038 -179.9955 -179.9789 61.4538 -61.4055 0.029 -118.5383 118.6024 0.0004 -179.9996 179.9999 -0.0001 -180.0 -0.0003 0.0006 -179.9997 179.9995 -0.0002 -0.0005 179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 4186 NPrTT= 21394 LenC2= 3996 LenP2D= 14155. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 5.40D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00887 0.00972 0.01190 0.01407 0.01431 0.01605 0.01664 0.01829 0.02024 0.02049 0.02092 0.02116 0.02126 0.02142 0.02169 0.07296 0.07573 0.14978 0.16000 0.16000 0.16000 0.16001 0.16049 0.16077 0.18379 0.19449 0.22501 0.23657 0.24013 0.24770 0.24999 0.25000 0.25063 0.25699 0.32627 0.32800 0.33522 0.33693 0.33711 0.33909 0.34386 0.35070 0.35303 0.39312 0.39552 0.41141 0.43089 0.43559 0.44436 0.44831 0.46448 0.48798 0.59656 0.90104 RFO step: Lambda=-3.97888393D-06. 1 2 3 0.00100050 0.00000108 0.00000000 0.00000087 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.70763 2.38667 2.65208 2.63981 1.93119 2.50148 2.70617 2.69275 2.68058 2.67905 2.83137 2.85710 2.65616 2.07153 2.64756 2.06763 2.68088 2.06658 2.07502 2.09081 2.09081 2.11732 2.08471 2.08116 2.10070 2.05006 2.12931 2.10382 2.08477 2.09675 2.10166 2.15996 2.02388 2.09934 2.08763 2.10522 2.09033 2.08410 2.05641 2.14268 2.11206 2.12955 2.04158 2.08666 2.09814 2.09839 2.09064 2.07316 2.11938 1.89276 1.94342 1.94345 1.89945 1.89949 1.88444 -0.00003 3.14157 3.14154 -0.00004 0.00001 -3.14152 -3.14156 0.00009 0.00002 3.14155 3.14157 -0.00003 3.14159 0.00002 -0.00001 -3.14158 3.14158 0.00000 -0.00001 -3.14159 0.00002 -3.14155 3.14159 0.00002 -3.14159 0.00001 0.00002 -3.14156 -3.14120 1.05253 -1.05168 0.00045 -2.08900 2.08997 0.00001 -3.14158 -3.14159 0.00000 -3.14159 -0.00001 -0.00002 3.14156 3.14158 0.00000 -0.00002 3.14159 -0.00027 -0.00038 0.00051 -0.00018 -0.00005 0.00067 -0.00067 -0.00017 -0.00016 -0.00021 0.00018 -0.00042 -0.00005 -0.00011 0.00011 0.00001 -0.00022 0.00002 0.00016 -0.00007 -0.00007 -0.00008 -0.00010 0.00017 0.00000 -0.00003 -0.00020 0.00023 -0.00013 0.00001 0.00011 -0.00005 0.00028 -0.00023 -0.00015 0.00011 0.00004 0.00001 -0.00004 0.00003 -0.00002 -0.00013 0.00015 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00011 0.00011 -0.00011 -0.00011 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00081 0.00039 -0.00076 -0.00003 0.00089 -0.00100 0.00008 -0.00044 -0.00017 -0.00042 0.00027 0.00001 -0.00013 -0.00026 -0.00003 -0.00039 -0.00012 -0.00003 -0.00009 -0.00009 0.00024 0.00006 -0.00030 -0.00075 -0.00032 0.00018 0.00014 0.00008 -0.00029 0.00022 0.00016 0.00072 -0.00087 -0.00015 0.00018 -0.00003 -0.00040 -0.00003 0.00044 0.00000 -0.00097 0.00097 -0.00011 0.00006 0.00006 -0.00022 -0.00023 0.00046 -0.00043 0.00002 0.00002 0.00021 0.00021 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00107 -0.00069 0.00099 -0.00007 -0.00008 0.00063 -0.00124 -0.00047 -0.00008 -0.00036 0.00084 -0.00146 -0.00002 -0.00020 0.00048 0.00003 -0.00020 0.00016 0.00049 -0.00013 -0.00013 -0.00027 -0.00086 0.00113 0.00041 0.00000 -0.00090 0.00090 -0.00059 0.00009 0.00049 -0.00011 0.00070 -0.00059 -0.00062 0.00052 0.00010 0.00031 -0.00027 -0.00004 0.00004 0.00007 -0.00012 0.00025 -0.00020 -0.00005 -0.00003 0.00029 -0.00026 -0.00011 0.00087 0.00088 -0.00112 -0.00112 0.00050 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00004 -0.00004 -0.00004 0.00004 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00094 -0.00089 -0.00005 0.00087 -0.00097 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00142 0.00012 0.00138 -0.00083 -0.00010 0.00151 -0.00224 -0.00039 -0.00052 -0.00053 0.00042 -0.00120 -0.00001 -0.00032 0.00022 0.00000 -0.00058 0.00004 0.00047 -0.00022 -0.00022 -0.00004 -0.00080 0.00084 -0.00035 -0.00032 -0.00072 0.00104 -0.00051 -0.00020 0.00071 0.00005 0.00142 -0.00146 -0.00077 0.00070 0.00007 -0.00009 -0.00030 0.00040 0.00004 -0.00090 0.00085 0.00014 -0.00015 0.00001 -0.00025 0.00006 0.00020 -0.00054 0.00089 0.00090 -0.00091 -0.00091 0.00049 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00004 0.00003 -0.00004 -0.00004 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00094 -0.00091 -0.00005 0.00087 -0.00098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.70621 2.38679 2.65346 2.63898 1.93109 2.50299 2.70393 2.69236 2.68006 2.67852 2.83179 2.85590 2.65615 2.07120 2.64778 2.06763 2.68030 2.06662 2.07548 2.09059 2.09059 2.11729 2.08390 2.08200 2.10035 2.04974 2.12859 2.10485 2.08426 2.09655 2.10237 2.16001 2.02530 2.09788 2.08686 2.10592 2.09041 2.08401 2.05610 2.14307 2.11210 2.12866 2.04243 2.08680 2.09799 2.09839 2.09039 2.07322 2.11958 1.89222 1.94431 1.94435 1.89855 1.89858 1.88493 -0.00004 3.14156 3.14153 -0.00005 0.00004 -3.14156 -3.14153 0.00005 -0.00002 3.14159 3.14158 0.00000 3.14159 0.00002 -0.00001 -3.14158 3.14158 0.00000 0.00000 -3.14159 0.00002 -3.14155 3.14159 0.00002 -3.14158 0.00000 0.00003 -3.14157 -3.14118 1.05347 -1.05259 0.00040 -2.08813 2.08900 0.00001 -3.14159 3.14159 0.00000 -3.14159 -0.00001 -0.00002 3.14156 3.14158 0.00000 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000673 0.000151 0.003514 0.001000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.735302e-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 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 11 11 13 13 13 12 10 5 7 14 7 10 6 8 9 10 13 11 15 12 16 12 17 18 19 20 1.962 1.263 1.4034 1.3969 1.0219 1.3237 1.432 1.4249 1.4185 1.4177 1.4983 1.5119 1.4056 1.0962 1.401 1.0941 1.4187 1.0936 1.0981 1.1064 1.1064 -DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 7 7 3 3 6 5 5 9 3 3 4 5 5 11 6 6 12 2 2 4 8 8 12 1 1 9 7 7 7 18 18 19 3 3 3 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 13 13 13 7 14 14 10 6 8 8 9 10 10 4 13 13 11 15 15 12 16 16 4 6 6 12 17 17 9 11 11 18 19 20 19 20 20 121.3136 119.4449 119.2416 120.361 117.4599 122.0003 120.5398 119.4487 120.135 120.4163 123.7568 115.9599 120.2834 119.6125 120.6203 119.7672 119.4102 117.8234 122.7664 121.0119 122.0144 116.9737 119.557 120.2144 120.2286 119.7849 118.7834 121.4318 108.4474 111.3498 111.3514 108.8307 108.8328 107.9705 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 7 7 14 14 5 5 14 14 10 10 7 7 3 3 8 8 3 3 6 6 5 5 10 10 5 5 9 9 3 3 3 4 4 4 5 5 15 15 6 6 16 16 8 8 17 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 11 11 11 5 5 5 5 7 7 7 7 7 7 10 10 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 6 8 6 8 4 13 4 13 3 13 2 6 9 10 9 10 11 15 11 15 12 16 12 16 2 4 2 4 18 19 20 18 19 20 12 17 12 17 1 11 1 11 1 9 1 -0.0017 179.9987 179.9972 -0.0024 0.0005 -179.996 -179.9984 0.0051 0.0012 179.9976 179.9987 -0.0015 179.9999 0.0012 -0.0005 -179.9991 179.9993 -0.0001 -0.0003 -179.9998 0.001 -179.9978 179.9996 0.0009 -179.9999 0.0003 0.0014 -179.9983 -179.9773 60.3057 -60.2567 0.026 -119.691 119.7467 0.0006 -179.9994 180.0 0.0 -179.9999 -0.0007 -0.0012 179.9979 179.9991 -0.0001 -0.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 0 232.0130999999999 AuxInfo=1/0/N:13,11,8,9,7,12,6,5,10,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s2s4s6;s8;s1s9s11;s7;s3;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.541754 0.000000 6.098200 4.061086 0.000000 6.621252 2.295747 2.398831 0.000000 4.685812 3.640428 1.412452 2.830957 0.000000 4.174010 2.389704 2.433262 2.478165 1.412593 0.000000 6.904439 3.486452 1.427533 1.305335 2.453258 2.798674 0.000000 4.166280 4.841518 2.454882 4.246010 1.415454 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0.23717 0.15935 0.14731 -0.02413 -0.01706 -0.52688 -0.18743 -0.01762 -0.21886 0.17540 -0.00353 -0.03176 0.51139 0.12766 0.10126 -0.09148 0.08082 0.24824 -0.30248 -0.47337 0.03516 0.38780 0.04575 0.31403 0.75763 -0.10819 1.07670 -0.08788 0.66944 -0.44183 -1.97266 0.10244 0.73743 -0.53705 0.23599 0.38593 0.68832 -0.44764 -0.06879 0.06963 0.15807 -0.00882 -0.10941 -0.06513 -0.09765 0.00134 0.01713 -0.00698 -0.11817 0.00240 -0.00925 -0.00427 -0.00253 -0.00544 -0.00644 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21316 0.79263 0.97446 1.33865 1.35812 0.19131 0.49321 0.54666 0.01048 0.02496 0.01886 1.13244 0.85921 0.97440 0.83598 1.32965 1.08957 0.98880 0.42527 0.19029 0.34298 1.15913 0.83114 0.82229 0.76043 0.97278 0.98489 1.15933 0.10203 0.19149 0.47333 1.15972 0.83032 0.88688 0.71931 1.06487 1.01093 0.87241 0.15328 0.00184 0.29778 1.17435 0.81392 0.76362 0.30731 0.83632 0.94820 0.80234 -0.08472 -0.16835 0.19293 1.17428 0.81387 0.75258 0.45592 0.92443 0.90376 0.80965 0.01524 -0.15893 0.23865 1.17451 0.81418 0.78526 0.27901 0.89003 0.87310 0.75450 -0.01684 0.11408 0.19261 1.17430 0.81408 0.74871 0.52448 0.91550 0.93370 0.79753 0.06790 0.17402 0.25255 1.17435 0.81392 0.75422 0.55986 0.90942 0.96897 0.74760 -0.02257 0.16116 0.18716 1.17444 0.81393 0.78963 0.26646 0.88432 0.89443 0.75051 0.20081 0.09057 0.17348 1.17439 0.81405 0.75855 0.50838 0.94237 0.92002 0.75783 0.04517 0.00356 0.21028 1.17443 0.81399 0.74244 0.69199 0.80512 0.93420 0.83166 -0.04161 0.04778 0.27921 1.17414 0.81431 0.72374 0.71930 0.87948 0.94659 0.93152 0.15886 0.25321 0.19130 0.49499 0.19267 0.51680 0.24063 0.50372 0.20696 0.51217 0.23354 0.49961 0.21452 0.50689 0.25390 0.50691 0.25393 1.2448 7.7696 -0.0245 7.8687 -80.6876 -85.0147 -86.0254 10.8485 -0.0326 0.0028 3.2216 -1.1055 -2.1161 10.8485 -0.0326 0.0028 148.1679 67.4760 -0.1586 22.5260 35.0973 -0.1602 44.0282 -0.8939 -0.2796 0.0803 -3339.4199 -891.4200 -102.2650 -8.1678 -0.0258 -31.2692 1.2857 0.1166 1.2520 -703.2168 -615.0526 -165.9118 0.3100 -0.0848 -21.5243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.0130999999999 AuxInfo=1/0/N:13,11,8,9,7,12,6,5,10,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s2s4s6;s8;s1s9s11;s7;s3;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.592611 0.000000 6.170907 4.087626 0.000000 6.714444 2.347235 2.399726 0.000000 4.768199 3.690239 1.403421 2.863560 0.000000 4.250487 2.417919 2.417512 2.498416 1.424941 0.000000 6.969601 3.538572 1.396927 1.323726 2.441065 2.787416 0.000000 4.242681 4.884225 2.468123 4.281823 1.418500 2.469164 3.747484 0.000000 2.922875 2.889570 3.717180 3.802079 2.454929 1.417692 4.205068 2.842761 0.000000 5.446985 1.262970 2.824753 1.432045 2.533584 1.498297 2.391504 3.838740 2.530918 0.000000 2.922742 5.123482 3.738920 5.139411 2.440946 2.837112 4.881692 1.405581 2.459361 4.335370 0.000000 1.961992 4.288281 4.208915 4.931943 2.806317 2.433812 5.049198 2.440397 1.401027 3.810091 1.418661 0.000000 8.445715 4.808249 2.467048 2.461017 3.784033 4.297063 1.511912 4.932285 5.714641 3.788653 6.193485 6.506080 0.000000 6.755009 5.108236 1.021944 3.300747 2.103341 3.348058 2.095352 2.675863 4.549031 3.845662 4.069815 4.816236 2.600361 0.000000 5.091875 5.846889 2.731728 4.918906 2.190398 3.465042 4.123805 1.096204 3.938952 4.722161 2.169624 3.434736 5.049476 2.508363 0.000000 3.069294 2.550539 4.573599 4.123299 3.433476 2.157546 4.808817 3.936479 1.094144 2.706454 3.465327 2.195294 6.309720 5.479593 5.032679 0.000000 3.015149 6.195492 4.634515 6.206572 3.435630 3.930637 5.863844 2.172248 3.445306 5.428918 1.093585 2.184185 7.101199 4.797382 2.500162 4.368386 0.000000 9.041418 4.758529 3.374043 2.528934 4.567335 4.800849 2.131257 5.826870 6.196560 3.960291 7.007938 7.149762 1.098052 3.660965 6.052379 6.632993 7.971971 0.000000 8.805160 5.481840 2.781869 3.194278 4.118641 4.791001 2.174399 5.117596 6.180702 4.433536 6.424800 6.861739 1.106409 2.662309 5.093199 6.838746 7.263372 1.792798 0.000000 8.805117 5.482224 2.781548 3.194608 4.118446 4.791046 2.174420 5.117265 6.180759 4.433804 6.424553 6.861658 1.106408 2.661675 5.092711 6.838923 7.263058 1.792822 1.789872 0.000000 1.5855078 0.2714076 0.2320822 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4186 NPrTT= 21394 LenC2= 3995 LenP2D= 14115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 5.85D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -544.335197850457 -543.742631214357 0.592566636101 -544.274562979839 -0.531931765482 -544.545405217859 -0.270842238020 -544.571002233626 -0.025597015767 -544.585420392897 -0.014418159272 -544.587002676020 -0.001582283123 -544.587583050751 -0.000580374731 -544.587663330718 -0.000080279967 -544.587666631829 -0.000003301111 -544.587667159993 -0.000000528165 -544.587667202571 -0.000000042578 -544.587667208715 -0.000000006143 -544.587667209258 -0.000000000544 -544.587667209391 -0.000000000133 -544.587667209393 -0.000000000002 -544.587667209 16 5.336058901982e+02 -2.674080445314e+03 8.905605027352e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665805. IVT= 83405 IEndB= 83405 NGot= 402653184 MDV= 346543375 LenX= 346543375 LenY= 346521909 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.89741285e-01 3.05677927e+00 -9.64407474e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.020821547 -0.006328709 0.000018261 -0.014976367 -0.077606224 0.000243252 0.002131703 -0.021491862 0.000066546 0.005363547 -0.011522804 0.000034383 0.011434581 0.013556944 -0.000040779 0.003978884 -0.004313651 0.000013628 -0.019200884 0.020902736 -0.000061531 0.008393402 0.000073779 -0.000000078 -0.001701351 -0.010191805 0.000030315 0.017157642 0.073549500 -0.000230665 -0.010805854 0.007251904 -0.000023710 0.005165204 0.001618881 -0.000005236 0.019264582 -0.006224098 0.000025670 0.002433149 0.003134919 -0.000009629 0.001165627 0.005370682 -0.000016905 0.001783481 0.002311011 -0.000005767 -0.000459229 -0.000150961 0.000000529 -0.007264959 0.001679234 -0.000005975 -0.001521851 0.004194615 0.002658577 -0.001519760 0.004185909 -0.002690886 0.077606224 0.015894082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -544.595371375653 -544.595415515216 -0.000044139563 -544.595384609771 0.000030905445 -544.595434065393 -0.000049455622 -544.595436115259 -0.000002049866 -544.595436252716 -0.000000137457 -544.595436297089 -0.000000044373 -544.595436298670 -0.000000001582 -544.595436298942 -0.000000000272 -544.595436298986 -0.000000000044 -544.595436298982 0.000000000004 -544.595436299 11 5.331895103099e+02 -2.664031622609e+03 8.857467311657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665805. IVT= 83405 IEndB= 83405 NGot= 402653184 MDV= 346543375 LenX= 346543375 LenY= 346521909 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= 10585 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 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 -18.739436 -14.082403 -14.003331 -10.014740 -10.004210 -9.991803 -9.979409 -9.948063 -9.947354 -9.944989 -9.937328 -9.923346 -0.954886 -0.931777 -0.841095 -0.816995 -0.766559 -0.725707 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0.09437 0.02272 0.09588 0.07826 0.15234 0.08190 0.09535 0.16053 -0.15107 -0.14202 -0.12916 -0.06851 0.07923 -0.27220 -0.03721 -0.16478 0.26133 0.07698 0.27907 0.15556 0.12056 -0.25490 -0.28112 -0.20662 -0.17462 0.14204 -0.21730 -0.27293 0.03208 -0.14350 0.44298 0.10692 -0.12800 0.08966 0.08300 -0.05151 -0.13850 0.59836 0.03124 0.45265 0.08779 0.38938 0.71570 0.12336 1.06397 -0.01938 -0.58274 -0.51190 -1.94045 0.12128 0.39705 -0.84290 0.10189 0.38123 0.72615 -0.34940 -0.08121 0.05062 0.14286 -0.03658 -0.10091 -0.06528 -0.09070 -0.00038 0.01920 -0.00489 -0.11903 -0.00157 -0.00927 -0.00437 -0.00309 -0.00352 -0.00792 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21480 0.78657 0.96323 1.33553 1.35800 0.20365 0.50272 0.55452 0.01034 0.02504 0.01982 1.13254 0.85914 0.97697 0.86247 1.32487 1.05385 0.98668 0.44296 0.21714 0.36002 1.15911 0.83114 0.82414 0.74562 0.98209 0.99184 1.15745 0.08149 0.19341 0.46326 1.15978 0.83026 0.89072 0.73579 1.05784 0.99629 0.87389 0.14935 0.00139 0.29918 1.17435 0.81393 0.76312 0.30724 0.83482 0.94640 0.80489 -0.08820 -0.16578 0.19504 1.17432 0.81388 0.75245 0.47240 0.91928 0.89786 0.80256 0.01475 -0.15620 0.23928 1.17450 0.81419 0.78401 0.28498 0.89068 0.87490 0.75207 -0.00656 0.11616 0.19448 1.17433 0.81411 0.74756 0.53623 0.90732 0.92893 0.79626 0.06224 0.16924 0.25491 1.17438 0.81393 0.75586 0.56727 0.90055 0.97215 0.74211 -0.02072 0.16276 0.18814 1.17451 0.81396 0.78783 0.29860 0.87466 0.87949 0.74067 0.20069 0.07946 0.18776 1.17441 0.81408 0.75913 0.52168 0.93568 0.91572 0.75409 0.04376 0.00753 0.21525 1.17451 0.81400 0.74362 0.69929 0.78293 0.92427 0.82291 -0.01090 0.03250 0.27400 1.17417 0.81431 0.72439 0.72338 0.87127 0.94730 0.92714 0.15631 0.24908 0.18828 0.49268 0.18848 0.51277 0.24840 0.50383 0.19994 0.51139 0.23240 0.50369 0.20708 0.50482 0.25984 0.50482 0.25989 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br O N N C C C C C C C C C H H H H H H H 0.025790 -0.216641 -0.429568 0.005494 0.414196 0.069423 0.120582 -0.391121 -0.256425 -0.037636 -0.141321 -0.257122 -0.775629 0.318844 0.238831 0.296230 0.256212 0.289231 0.235338 0.235290 0.00000 5.48518978e-01 3.25963140e+00 -1.02882157e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3942 8.2852 -0.0262 8.4017 -81.2097 -85.8846 -86.4244 11.1525 -0.0337 0.0053 3.2965 -1.3783 -1.9182 11.1525 -0.0337 0.0053 150.1391 73.1429 -0.1663 23.1005 36.6945 -0.1658 45.1542 0.0041 -0.2920 0.0835 -3421.9171 -915.9773 -103.2568 -13.3114 -0.0405 -32.6307 1.3400 0.0936 1.2812 -715.4659 -628.9571 -169.3469 0.3085 -0.0952 -22.4759 0 -544.5954363 6.823E-9 3.22E-4 2.450876,-1.0247405,-1.4261355,8.2916133,-0.0250213,0.0039747 C01 [X(C9H7Br1N2O1)] 0.548519 3.2596314 -0.0102882 @ 0.000264604 0.000069510 -0.000000274 0.000012214 0.000386046 -0.000001389 0.000735553 0.000068367 -0.000000816 -0.000642928 -0.000976628 0.000001327 -0.000945888 -0.000423999 0.000001305 -0.000207153 -0.000010132 -0.000000061 0.000276430 0.001072802 0.000000717 0.000274261 0.000261635 -0.000000944 0.000198558 0.000099613 -0.000000390 0.000810113 -0.000107583 0.000000577 0.000070800 -0.000308783 0.000001038 -0.000317083 0.000241517 -0.000000837 -0.000706546 0.000050937 -0.000001625 -0.000145275 -0.000018761 -0.000000068 -0.000053702 -0.000096525 0.000000359 0.000026597 -0.000010477 -0.000000068 -0.000007732 0.000027132 0.000000010 0.000148982 -0.000088117 0.000000360 0.000103671 -0.000118348 -0.000029489 0.000104526 -0.000118205 0.000030266 232.0130999999999 AuxInfo=1/0/N:13,11,8,9,7,12,6,5,10,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s2s4s6;s8;s1s9s11;s7;s3;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000225168 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.0130999999999 0 1 AuxInfo=1/0/N:13,11,8,9,7,12,6,5,10,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s2s4s6;s8;s1s9s11;s7;s3;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17317.inp" -scrdir="/scratch/" chk=000225168-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 000225168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.001172 0.000356 0.005964 0.002131 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.359886e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 700.4999188551 145 335 145 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.0130999999999 AuxInfo=1/0/N:13,11,8,9,7,12,6,5,10,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s2s4s6;s8;s1s9s11;s7;s3;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.592611 0.000000 6.170907 4.087626 0.000000 6.714445 2.347236 2.399725 0.000000 4.768200 3.690239 1.403421 2.863561 0.000000 4.250487 2.417919 2.417512 2.498416 1.424941 0.000000 6.969601 3.538572 1.396927 1.323726 2.441065 2.787417 0.000000 4.242681 4.884225 2.468124 4.281823 1.418501 2.469165 3.747485 0.000000 2.922875 2.889570 3.717180 3.802079 2.454929 1.417692 4.205068 2.842762 0.000000 5.446985 1.262971 2.824752 1.432045 2.533583 1.498297 2.391503 3.838740 2.530917 0.000000 2.922742 5.123482 3.738921 5.139411 2.440946 2.837112 4.881693 1.405581 2.459362 4.335370 0.000000 1.961992 4.288281 4.208915 4.931943 2.806318 2.433812 5.049198 2.440398 1.401028 3.810091 1.418661 0.000000 8.445715 4.808249 2.467048 2.461017 3.784034 4.297064 1.511912 4.932286 5.714641 3.788653 6.193485 6.506080 0.000000 6.755010 5.108236 1.021945 3.300747 2.103341 3.348058 2.095353 2.675863 4.549032 3.845662 4.069816 4.816237 2.600362 0.000000 5.091874 5.846889 2.731729 4.918906 2.190397 3.465042 4.123805 1.096203 3.938952 4.722161 2.169624 3.434736 5.049477 2.508364 0.000000 3.069294 2.550539 4.573598 4.123298 3.433475 2.157545 4.808817 3.936479 1.094143 2.706454 3.465327 2.195293 6.309719 5.479593 5.032678 0.000000 3.015149 6.195493 4.634516 6.206573 3.435631 3.930638 5.863845 2.172249 3.445307 5.428918 1.093586 2.184186 7.101200 4.797383 2.500162 4.368386 0.000000 9.041417 4.758529 3.374043 2.528933 4.567335 4.800849 2.131256 5.826870 6.196560 3.960291 7.007938 7.149762 1.098051 3.660965 6.052379 6.632992 7.971971 0.000000 8.805160 5.481840 2.781869 3.194278 4.118641 4.791001 2.174399 5.117596 6.180702 4.433535 6.424800 6.861739 1.106408 2.662309 5.093199 6.838745 7.263372 1.792798 0.000000 8.805117 5.482224 2.781548 3.194608 4.118446 4.791047 2.174420 5.117265 6.180759 4.433804 6.424554 6.861658 1.106409 2.661675 5.092712 6.838923 7.263058 1.792823 1.789872 0.000000 C9H7BrN2O 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 0 232.0130999999999 AuxInfo=1/0/N:13,11,8,9,7,12,6,5,10,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.1/rA:20BrO1NN2C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s2s4s6;s8;s1s9s11;s7;s3;s8;s9;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.5855077 0.2714076 0.2320822 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= 4186 NPrTT= 21394 LenC2= 3995 LenP2D= 14115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 5.85D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -544.341021432077 -543.672529077598 0.668492354479 -544.275431671194 -0.602902593597 -544.551281602232 -0.275849931038 -544.575710411938 -0.024428809705 -544.592738358826 -0.017027946888 -544.594750231183 -0.002011872356 -544.595375341607 -0.000625110424 -544.595487070054 -0.000111728447 -544.595492255326 -0.000005185272 -544.595492949445 -0.000000694120 -544.595493064866 -0.000000115421 -544.595493083380 -0.000000018514 -544.595493084843 -0.000000001463 -544.595493085041 -0.000000000198 -544.595493085052 -0.000000000011 -544.595493085051 0.000000000001 -544.595493085 17 5.331893105299e+02 -2.664031095880e+03 8.857463734095e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=57666041. IVT= 83641 IEndB= 83641 NGot= 402653184 MDV= 346543139 LenX= 346543139 LenY= 346521673 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652835 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=57588626. 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 61 vectors produced by pass 0 Test12= 7.14D-15 1.59D-09 XBig12= 4.53D+02 1.57D+01. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.14D-15 1.59D-09 XBig12= 1.68D+02 2.05D+00. 60 vectors produced by pass 2 Test12= 7.14D-15 1.59D-09 XBig12= 1.26D+00 2.33D-01. 60 vectors produced by pass 3 Test12= 7.14D-15 1.59D-09 XBig12= 2.09D-03 6.04D-03. 53 vectors produced by pass 4 Test12= 7.14D-15 1.59D-09 XBig12= 5.69D-07 8.19D-05. 13 vectors produced by pass 5 Test12= 7.14D-15 1.59D-09 XBig12= 3.94D-11 8.77D-07. 2 vectors produced by pass 6 Test12= 7.14D-15 1.59D-09 XBig12= 4.73D-15 9.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.668 4.477 137.261 -0.001 -0.001 52.526 358.898 14.356 350.461 -0.001 0.000 78.878 (Enter /mnt/data/applications/G09/g09/l716.exe) PT748.900S 2017-12-10T10:48:49.000+01:00 -18.73945 -14.08241 -14.00334 -10.01476 -10.00421 -9.99181 -9.97941 -9.94807 -9.94736 -9.94499 -9.93733 -9.92335 -0.95489 -0.93178 -0.84110 -0.81700 -0.76656 -0.72571 -0.71419 -0.67386 -0.61251 -0.59238 -0.58904 -0.52859 -0.52415 -0.47547 -0.43890 -0.43549 -0.43504 -0.41847 -0.40569 -0.39197 -0.37672 -0.36338 -0.35483 -0.35266 -0.34558 -0.33602 -0.29311 -0.26379 -0.26143 -0.24999 -0.22946 -0.21653 -0.20211 -0.09902 -0.07613 -0.05660 -0.04865 0.01322 0.01832 0.04132 0.05092 0.05378 0.07718 0.09016 0.10246 0.10877 0.12019 0.13651 0.14174 0.15908 0.16024 0.16911 0.18414 0.18855 0.20815 0.22797 0.22815 0.24503 0.24804 0.26057 0.26505 0.27265 0.27798 0.30340 0.31572 0.31694 0.32510 0.33970 0.34413 0.34600 0.34775 0.36429 0.37228 0.37904 0.39654 0.40506 0.41546 0.42309 0.42750 0.44127 0.45535 0.46936 0.48769 0.49323 0.50013 0.51717 0.54485 0.57496 0.59126 0.61216 0.63312 0.64743 0.66850 0.67017 0.72789 0.76831 0.77944 0.79013 0.79697 0.81982 0.85011 0.87451 0.89357 0.92145 0.94225 0.95619 0.98873 1.02564 1.03611 1.04920 1.10437 1.11966 1.14009 1.15358 1.23748 1.28474 1.36470 1.39819 1.41685 1.70137 7.57706 22.26624 22.41288 22.47723 22.53910 22.56122 22.60036 22.64774 22.66445 22.74965 31.45462 31.52498 41.56246 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 Br O N N C C C C C C C C C H H H H H H H 0.025780 -0.216605 -0.429525 0.005598 0.414044 0.069564 0.120332 -0.391118 -0.256322 -0.037777 -0.141337 -0.257063 -0.775584 0.318853 0.238838 0.296234 0.256221 0.289226 0.235344 0.235297 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O N N C C C C C C C C C 0.025780 -0.216605 -0.110671 0.005598 0.414044 0.069564 0.120332 -0.152280 0.039912 -0.037777 0.114884 -0.257063 -0.015717 0.00000 -8.24075603e-01 -3.20104267e+00 2.38931852e-05 2.09667762e+02 4.47747211e+00 1.37260548e+02 -7.86404574e-04 -5.42337151e-04 5.25255405e+01 -0.0005 -0.0001 0.0007 4.2926 5.5323 12.4383 46.0701 51.2710 130.5302 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 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 45.9102 51.2681 130.5288 135.8121 157.9556 195.4656 231.8904 303.2295 329.7444 335.2793 430.8691 474.6781 485.7993 536.2636 561.0241 587.3898 607.4327 629.6127 660.1195 689.3358 770.0570 789.2230 820.5041 854.5168 937.2203 956.7694 957.2601 988.5129 1047.1529 1058.5426 1075.7371 1126.7101 1182.3649 1239.7775 1278.0773 1280.1421 1363.0876 1390.6902 1397.4002 1436.6320 1460.0133 1470.0190 1472.9053 1560.3700 1590.4351 1603.3749 1615.6176 2986.0516 3064.6780 3132.8227 3145.6562 3169.2334 3173.2696 3536.3730 1.0435 5.4504 6.8837 9.8641 4.5851 4.9429 7.8019 3.8191 6.1353 5.2492 3.4559 5.9454 7.3275 3.7118 7.7021 5.9150 3.8035 1.1860 6.4351 5.0223 7.3696 4.1523 1.6399 4.8078 1.4016 5.4719 1.3659 2.0533 1.5674 2.0546 3.8233 2.0095 2.0819 1.5654 2.1305 2.5242 3.6160 1.3856 4.6750 1.6994 2.5011 1.0448 1.8012 5.7274 8.1812 6.6460 6.5421 1.0397 1.0979 1.0904 1.0967 1.0926 1.0958 1.0781 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