Gaussian 09 GINC-KIMIK2078 CBGUSER 000283701 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.0659999999998 0 1 AuxInfo=1/0/N:17,18,13,15,12,14,19,16,8,9,6,10,7,11,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:28BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s6;s6;s8;s5s7;s2s4s9;s6;s8;s10;s9;s1s12s14;s13;s15s17;s3s5;s4;s12;s13;s14;s15;s17;s18;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18188.inp" -scrdir="/scratch/" chk=000283701.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 000283701 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 12 12 13 13 14 14 15 15 17 17 18 19 16 11 19 7 11 20 10 19 27 7 8 12 10 9 13 11 15 14 16 21 17 22 16 23 18 24 18 25 26 28 1.9084 1.2181 1.211 1.413 1.4243 1.0214 1.4314 1.4149 1.0204 1.4146 1.468 1.4123 1.4396 1.4095 1.4121 1.472 1.4096 1.3956 1.3832 1.0941 1.3901 1.0917 1.4019 1.103 1.3888 1.0949 1.4057 1.0914 1.0892 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 11 10 10 19 7 7 8 4 4 6 6 6 9 8 8 11 5 5 7 2 2 4 6 6 16 8 8 17 10 10 16 9 9 18 1 1 12 13 13 18 15 15 17 3 3 5 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 20 20 19 27 27 8 12 12 6 10 10 9 13 13 11 15 15 7 14 14 4 9 9 16 21 21 17 22 22 16 23 23 18 24 24 12 14 14 18 25 25 17 26 26 5 28 28 124.1158 119.6445 116.2397 126.3396 116.3706 117.2897 119.9353 119.3387 120.726 118.9193 121.1768 119.9039 119.6931 121.9553 118.3516 121.0722 120.7383 118.1895 119.867 120.8574 119.2755 116.4371 127.2986 116.2642 119.8912 119.3363 120.7724 120.6192 119.6641 119.7167 119.7239 120.384 119.8921 120.0233 118.8911 121.0856 119.3725 118.7609 121.8666 120.6022 119.8802 119.5176 119.6654 120.3878 119.9467 123.4512 124.3529 112.1959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 11 11 20 20 7 7 20 20 19 19 27 27 10 10 27 27 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 6 6 13 13 6 6 9 9 8 8 15 15 8 8 11 11 5 5 7 7 6 6 21 21 8 8 22 22 10 10 23 23 9 9 24 24 13 13 25 25 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 7 7 7 7 11 11 11 11 10 10 10 10 19 19 19 19 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 6 10 6 10 2 9 2 9 7 14 7 14 3 28 3 28 4 10 4 10 9 13 9 13 16 21 16 21 5 14 5 14 11 15 11 15 17 22 17 22 2 4 2 4 18 24 18 24 16 23 16 23 1 14 1 14 18 25 18 25 1 12 1 12 17 26 17 26 15 26 15 26 0.0025 -179.9971 -179.9877 0.0126 -179.9934 0.0032 -0.0029 179.9938 -179.9871 0.0168 0.0213 -179.9749 -0.0029 -179.9884 179.9886 0.0031 -0.0078 179.9919 179.9922 -0.0081 0.0072 -179.9895 -179.9928 0.0105 0.0025 -179.9986 -179.9975 0.0014 0.0122 -179.9916 -179.9875 0.0087 -0.0013 -179.9998 179.9956 -0.0029 179.9997 -0.0012 0.0029 -179.998 179.9925 -0.0037 -0.009 179.9948 0.0008 -179.9987 -179.9977 0.0028 179.9925 -0.0051 -0.0037 179.9987 -179.999 0.0026 0.0021 -179.9963 -0.0007 179.9993 -179.9999 0.0002 179.9996 -0.002 -0.0028 179.9956 0.0014 179.9996 -179.9991 -0.0009 -0.0015 -179.9997 179.9985 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 8646 NPrTT= 44664 LenC2= 7810 LenP2D= 26160. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 2.49D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01238 0.01276 0.01318 0.01380 0.01452 0.01494 0.01495 0.01528 0.01610 0.01673 0.01683 0.01713 0.01751 0.01806 0.01950 0.02037 0.02049 0.02090 0.02090 0.02107 0.02116 0.02129 0.02155 0.02167 0.02210 0.14349 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16073 0.16251 0.18089 0.21997 0.22063 0.22291 0.22586 0.23354 0.23526 0.23799 0.24404 0.24718 0.25000 0.25000 0.25003 0.26352 0.33175 0.33291 0.33932 0.34256 0.34364 0.34640 0.34657 0.34891 0.34921 0.36219 0.37628 0.38974 0.39624 0.40573 0.41186 0.42219 0.42271 0.42752 0.43844 0.43964 0.44215 0.44408 0.44455 0.45872 0.46213 0.47183 0.48074 0.58214 0.83610 0.98256 RFO step: Lambda=-3.60615995D-05 EMin= 1.23845829D-02 1 2 3 0.00224014 0.00000501 0.00000000 0.00000434 0.00000067 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.70493 2.39916 2.37568 2.65548 2.66384 1.93369 2.69414 2.64232 1.92975 2.70172 2.78829 2.68652 2.71402 2.70543 2.69378 2.79812 2.68211 2.67124 2.64321 2.06220 2.65597 2.06737 2.66349 2.06072 2.65331 2.06848 2.68526 2.07041 2.06923 2.10686 2.20915 2.12702 1.94701 2.24533 2.06927 1.96859 2.07737 2.07535 2.13047 2.06863 2.11452 2.10004 2.08988 2.14054 2.05277 2.11520 2.11269 2.05529 2.08765 2.10566 2.08987 2.08526 2.19178 2.00614 2.09014 2.10362 2.08942 2.11328 2.10055 2.06936 2.07520 2.08311 2.12487 2.09957 2.05461 2.12901 2.08081 2.06661 2.13577 2.10593 2.08529 2.09196 2.08213 2.10259 2.09847 2.21083 2.14351 1.92885 0.00018 -3.14144 -3.14098 0.00058 -3.14154 -0.00002 -0.00034 3.14118 -3.14089 0.00075 0.00114 -3.14041 0.00078 3.14118 -3.14123 -0.00083 -0.00020 3.14142 3.14135 -0.00021 0.00008 -3.14151 -3.14147 0.00012 0.00000 -3.14152 3.14156 0.00003 0.00036 -3.14127 -3.14126 0.00029 0.00008 -3.14159 -3.14152 0.00000 3.14158 0.00001 -0.00001 -3.14157 3.14140 -0.00011 -0.00011 3.14156 0.00001 -3.14157 3.14153 -0.00006 3.14139 -0.00017 -0.00016 3.14146 -3.14151 0.00013 0.00001 -3.14153 0.00001 -3.14158 3.14157 -0.00001 -3.14159 -0.00005 -0.00003 3.14151 -0.00001 3.14159 3.14157 -0.00001 0.00000 3.14158 3.14159 -0.00001 -0.00025 -0.00054 -0.00085 0.00066 -0.00020 -0.00041 -0.00007 -0.00031 0.00009 -0.00017 0.00046 -0.00003 -0.00013 -0.00022 -0.00025 -0.00118 -0.00064 0.00030 -0.00017 -0.00022 -0.00039 -0.00025 -0.00098 0.00020 -0.00064 0.00010 -0.00070 -0.00012 -0.00019 -0.00062 -0.00027 -0.00011 0.00038 -0.00098 -0.00011 0.00109 -0.00008 -0.00029 0.00037 -0.00023 0.00036 -0.00013 0.00016 0.00014 -0.00031 -0.00020 0.00023 -0.00003 0.00020 -0.00041 0.00021 0.00000 -0.00061 0.00061 0.00034 -0.00007 -0.00027 0.00001 0.00002 -0.00003 -0.00015 -0.00002 0.00018 -0.00008 0.00011 -0.00002 -0.00016 0.00015 0.00001 0.00005 0.00004 -0.00009 0.00011 -0.00006 -0.00005 -0.00063 -0.00009 0.00072 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00004 -0.00005 0.00004 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 0.00000 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 0.00009 -0.00003 -0.00004 0.00010 0.00016 -0.00006 -0.00003 0.00003 -0.00004 0.00001 0.00007 0.00008 0.00018 0.00004 0.00007 0.00003 0.00005 -0.00005 0.00003 -0.00001 0.00004 -0.00001 0.00006 -0.00002 0.00005 0.00000 0.00005 0.00001 0.00002 0.00004 0.00009 0.00000 -0.00010 -0.00028 0.00014 0.00014 0.00000 0.00002 -0.00002 -0.00004 0.00013 -0.00008 0.00000 0.00002 -0.00002 0.00009 0.00000 -0.00010 0.00024 -0.00027 0.00002 0.00018 -0.00004 -0.00014 0.00007 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00008 0.00002 -0.00010 0.00001 0.00004 -0.00004 0.00007 0.00004 -0.00011 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00010 0.00022 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 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 0.00000 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 -0.00134 -0.00036 -0.00059 0.00117 -0.00095 -0.00071 0.00017 -0.00064 0.00034 -0.00028 0.00118 -0.00029 -0.00094 -0.00054 -0.00065 -0.00345 -0.00154 0.00099 -0.00046 -0.00062 -0.00087 -0.00071 -0.00230 0.00050 -0.00147 0.00029 -0.00168 -0.00035 -0.00057 -0.00194 -0.00122 -0.00103 0.00226 -0.00250 -0.00240 0.00490 -0.00021 -0.00127 0.00148 -0.00048 0.00043 0.00005 0.00055 0.00055 -0.00110 -0.00122 0.00104 0.00017 -0.00083 0.00003 0.00080 -0.00028 -0.00230 0.00259 0.00116 0.00010 -0.00127 0.00013 0.00015 -0.00028 -0.00096 -0.00029 0.00125 -0.00053 0.00053 0.00000 -0.00076 0.00053 0.00022 0.00018 0.00025 -0.00044 0.00027 -0.00020 -0.00008 -0.00177 -0.00211 0.00388 0.00006 0.00007 0.00018 0.00020 -0.00001 0.00000 -0.00012 -0.00011 0.00007 0.00009 0.00050 0.00052 -0.00274 0.00281 -0.00315 0.00240 -0.00007 -0.00008 -0.00005 -0.00007 0.00002 0.00005 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00011 0.00010 0.00013 0.00011 0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00004 -0.00005 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00010 -0.00012 -0.00008 -0.00010 0.00003 0.00004 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00124 -0.00038 -0.00064 0.00127 -0.00079 -0.00077 0.00014 -0.00061 0.00030 -0.00027 0.00125 -0.00021 -0.00076 -0.00050 -0.00057 -0.00342 -0.00149 0.00094 -0.00043 -0.00064 -0.00083 -0.00072 -0.00223 0.00049 -0.00143 0.00029 -0.00163 -0.00034 -0.00055 -0.00190 -0.00113 -0.00103 0.00216 -0.00278 -0.00226 0.00504 -0.00021 -0.00125 0.00146 -0.00052 0.00055 -0.00003 0.00054 0.00057 -0.00112 -0.00113 0.00105 0.00008 -0.00059 -0.00023 0.00082 -0.00010 -0.00234 0.00244 0.00123 0.00006 -0.00130 0.00014 0.00015 -0.00029 -0.00088 -0.00026 0.00114 -0.00052 0.00056 -0.00005 -0.00069 0.00057 0.00011 0.00017 0.00027 -0.00045 0.00027 -0.00019 -0.00008 -0.00187 -0.00189 0.00375 0.00006 0.00007 0.00018 0.00019 -0.00001 0.00000 -0.00012 -0.00011 0.00006 0.00008 0.00049 0.00051 -0.00276 0.00283 -0.00317 0.00242 -0.00007 -0.00008 -0.00005 -0.00007 0.00002 0.00005 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00011 0.00009 0.00013 0.00011 0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00004 -0.00005 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00010 -0.00012 -0.00008 -0.00010 0.00003 0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 3.70369 2.39878 2.37505 2.65675 2.66305 1.93291 2.69428 2.64172 1.93005 2.70145 2.78955 2.68631 2.71326 2.70493 2.69321 2.79471 2.68061 2.67218 2.64278 2.06156 2.65514 2.06665 2.66126 2.06121 2.65188 2.06876 2.68363 2.07007 2.06868 2.10496 2.20802 2.12599 1.94917 2.24255 2.06701 1.97363 2.07716 2.07409 2.13193 2.06811 2.11507 2.10001 2.09042 2.14111 2.05166 2.11408 2.11374 2.05537 2.08706 2.10543 2.09069 2.08516 2.18944 2.00858 2.09138 2.10368 2.08813 2.11342 2.10070 2.06907 2.07432 2.08285 2.12602 2.09905 2.05517 2.12896 2.08012 2.06718 2.13589 2.10611 2.08556 2.09151 2.08240 2.10240 2.09839 2.20895 2.14162 1.93260 0.00024 -3.14137 -3.14081 0.00077 -3.14155 -0.00002 -0.00046 3.14107 -3.14083 0.00083 0.00163 -3.13990 -0.00198 -3.13918 3.13879 0.00159 -0.00027 3.14134 3.14130 -0.00028 0.00010 -3.14146 -3.14147 0.00016 0.00000 -3.14152 3.14156 0.00005 0.00048 -3.14118 -3.14113 0.00040 0.00012 -3.14157 -3.14151 -0.00001 3.14156 -0.00001 0.00001 -3.14157 3.14136 -0.00016 -0.00014 3.14153 0.00001 -3.14156 3.14151 -0.00007 3.14129 -0.00029 -0.00024 3.14136 -3.14148 0.00017 0.00004 -3.14150 0.00000 -3.14159 3.14158 -0.00001 -3.14158 -0.00004 0.00000 3.14154 0.00000 -3.14159 3.14157 -0.00002 0.00000 3.14159 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001184 0.000284 0.009189 0.002240 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.816751e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 12 12 13 13 14 14 15 15 17 17 18 19 16 11 19 7 11 20 10 19 27 7 8 12 10 9 13 11 15 14 16 21 17 22 16 23 18 24 18 25 26 28 1.9606 1.2696 1.2572 1.4052 1.4096 1.0233 1.4257 1.3983 1.0212 1.4297 1.4755 1.4216 1.4362 1.4317 1.4255 1.4807 1.4193 1.4136 1.3987 1.0913 1.4055 1.094 1.4095 1.0905 1.4041 1.0946 1.421 1.0956 1.095 1.1149 -DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0012|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 7 11 10 10 19 7 7 8 4 4 6 6 6 9 8 8 11 5 5 7 2 2 4 6 6 16 8 8 17 10 10 16 9 9 18 1 1 12 13 13 18 15 15 17 3 3 5 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 20 20 19 27 27 8 12 12 6 10 10 9 13 13 11 15 15 7 14 14 4 9 9 16 21 21 17 22 22 16 23 23 18 24 24 12 14 14 18 25 25 17 26 26 5 28 28 126.5751 121.8693 111.5556 128.6477 118.5603 112.792 119.0245 118.9086 122.0669 118.5238 121.1531 120.3232 119.7411 122.6438 117.6151 121.1923 121.0485 117.7593 119.6134 120.6457 119.7409 119.4768 125.58 114.9432 119.7564 120.5283 119.7152 121.0819 120.3526 118.5655 118.9001 119.3536 121.7463 120.2962 117.7205 121.9832 119.2214 118.4078 122.3708 120.6612 119.4783 119.8605 119.2971 120.4695 120.2334 126.671 122.8139 110.515 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = -0.0001|-DE/DX = 0.0011|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0007 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 11 11 20 20 7 7 20 20 19 19 27 27 10 10 27 27 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 6 6 13 13 6 6 9 9 8 8 15 15 8 8 11 11 5 5 7 7 6 6 21 21 8 8 22 22 10 10 23 23 9 9 24 24 13 13 25 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 7 7 7 7 11 11 11 11 10 10 10 10 19 19 19 19 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 6 10 6 10 2 9 2 9 7 14 7 14 3 28 3 28 4 10 4 10 9 13 9 13 16 21 16 21 5 14 5 14 11 15 11 15 17 22 17 22 2 4 2 4 18 24 18 24 16 23 16 23 1 14 1 14 18 25 18 25 1 12 1 12 17 26 17 26 15 26 15 0.0102 -179.9915 -179.9651 0.0332 -179.9969 -0.0011 -0.0194 179.9764 -179.9596 0.0427 0.0654 -179.9322 0.0449 -180.0237 180.021 -0.0476 -0.0115 179.9901 179.9863 -0.0121 0.0045 -179.9951 -179.9932 0.0072 0.0001 -179.9958 179.9979 0.002 0.0208 -179.9815 -179.9809 0.0168 0.0047 -179.9998 -179.9957 -0.0002 179.9993 0.0007 -0.0004 -179.9989 179.9891 -0.0065 -0.0066 179.9979 0.0007 -179.9989 179.9963 -0.0032 179.9883 -0.0098 -0.0094 179.9926 -179.9953 0.0074 0.0006 -179.9966 0.0004 -179.9994 179.999 -0.0008 -180.0 -0.0027 -0.002 179.9953 -0.0006 -180.0 179.9989 -0.0005 0.0 179.9995 179.9998 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.0659999999998 AuxInfo=1/0/N:17,18,13,15,12,14,19,16,8,9,6,10,7,11,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:28BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s6;s6;s8;s5s7;s2s4s9;s6;s8;s10;s9;s1s12s14;s13;s15s17;s3s5;s4;s12;s13;s14;s15;s17;s18;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.174685 0.000000 4.950538 7.236417 0.000000 6.116122 2.248821 5.120329 0.000000 5.313083 4.929919 2.314645 2.884123 0.000000 4.180479 4.109036 5.319177 2.435300 3.775582 0.000000 4.703306 3.566888 4.361172 1.412996 2.484725 1.414568 0.000000 5.350690 3.655916 6.726921 2.830659 4.980404 1.468027 2.495730 0.000000 6.626385 2.413221 7.223329 2.459906 5.176371 2.488348 2.872144 1.409529 0.000000 4.170772 4.732379 2.934127 2.485010 1.431391 2.470655 1.439644 3.815583 4.311788 0.000000 7.000314 1.218070 6.539816 1.424316 4.306576 2.896502 2.506549 2.509067 1.472034 3.815380 0.000000 2.853862 5.520196 5.208554 3.724792 4.255709 1.412305 2.439947 2.503665 3.779660 2.824339 4.308726 0.000000 5.530489 4.832680 7.812694 4.242478 6.258976 2.518584 3.795954 1.412063 2.423023 4.988908 3.785791 2.937007 0.000000 2.860389 5.979252 2.784492 3.745600 2.458787 2.827333 2.446453 4.295356 5.139745 1.395565 4.952843 2.434328 5.184773 0.000000 7.800620 2.888985 8.628795 3.743195 6.548479 3.787836 4.281555 2.450448 1.409577 5.721185 2.472682 4.953588 2.800723 6.522405 0.000000 1.908389 6.287424 4.120105 4.207740 3.736792 2.419673 2.794922 3.766855 4.908019 2.419304 5.131042 1.383175 4.319994 1.401903 6.183700 0.000000 6.877577 5.075526 9.107877 5.077757 7.414413 3.788851 4.929901 2.434293 2.789783 6.227783 4.261335 4.326944 1.390088 6.538489 2.416004 5.709772 0.000000 7.909372 4.275907 9.476090 4.883538 7.545002 4.292706 5.132211 2.824902 2.423747 6.542287 3.753444 5.173358 2.428545 7.119800 1.388770 6.518749 1.405696 0.000000 5.598011 6.277822 1.211013 4.294128 1.414917 5.007933 3.824147 6.305303 6.581937 2.539909 5.713518 5.224150 7.523899 2.986188 7.960183 4.387354 8.735292 8.933194 0.000000 6.691882 2.424493 4.850656 1.021382 2.536041 3.360205 2.113634 3.851803 3.374576 2.685590 2.087650 4.547489 5.263419 4.069167 4.550523 4.805829 6.067634 5.777554 3.855935 0.000000 2.968393 6.160361 6.209785 4.601730 5.349836 2.169303 3.429296 2.715957 4.117439 3.918458 4.945053 1.094133 2.577991 3.426199 5.071012 2.158444 3.909766 4.990225 6.295862 5.496942 0.000000 4.810217 5.789669 7.762536 4.888394 6.491431 2.745424 4.150368 2.170608 3.415461 5.119561 4.674180 2.595978 1.091683 5.015564 3.892351 3.921585 2.151426 3.415099 7.643214 5.898863 1.872026 0.000000 2.957967 6.901042 2.039651 4.652231 2.701872 3.930106 3.454558 5.398125 6.220957 2.172845 5.940097 3.425364 6.258374 1.102974 7.611474 2.173269 7.622575 8.222700 2.660423 4.807457 4.325354 6.021184 0.000000 8.761603 2.573910 9.143656 4.067865 6.950451 4.650177 4.894558 3.432145 2.162621 6.311178 2.655637 5.907889 3.895417 7.259186 1.094870 7.069571 3.418059 2.167387 8.361904 4.693292 6.112083 4.987085 8.322196 0.000000 7.273671 6.147356 9.963323 6.143854 8.381938 4.669152 5.902243 3.422077 3.881186 7.137578 5.352657 4.971721 2.152943 7.308193 3.401678 6.340290 1.091406 2.163078 9.668277 7.141962 4.346739 2.474974 8.364692 4.318116 0.000000 8.935641 4.951577 10.548587 5.854018 8.580734 5.381934 6.195436 3.914096 3.414968 7.614549 4.626942 6.237370 3.411886 8.209021 2.155341 7.592587 2.165887 1.089230 9.978099 6.698016 5.989875 4.308274 9.311927 2.505060 2.487167 0.000000 6.206010 4.236252 3.190634 2.478576 1.020447 4.030098 2.622950 5.012722 4.924248 2.094700 3.825505 4.793342 6.378424 3.350223 6.220542 4.512413 7.406286 7.344824 2.089805 1.818903 5.871652 6.772481 3.710184 6.472913 8.430875 8.330191 0.000000 6.700377 6.497435 2.047951 4.757392 2.097835 5.867913 4.577009 7.070355 7.167400 3.451762 6.126452 6.228322 8.356798 4.069361 8.497323 5.466002 9.502452 9.570756 1.103965 4.107096 7.313019 8.565958 3.755764 8.775582 10.478042 10.582312 2.302720 0.000000 0.4090467 0.1992202 0.1339714 -10.02170 -9.98329 -9.98284 -9.96451 -9.94564 -9.94356 -9.93637 -9.92810 -9.92619 -9.92554 -9.92437 -9.92328 -9.92302 -1.00782 -0.99428 -0.90638 -0.87612 -0.82031 -0.80862 -0.76345 -0.73685 -0.71680 -0.69134 -0.68363 -0.63004 -0.60893 -0.60407 -0.57366 -0.54615 -0.54276 -0.52671 -0.51281 -0.47610 -0.47114 -0.45367 -0.43226 -0.42639 -0.42489 -0.41779 -0.40991 -0.40495 -0.40224 -0.38658 -0.37513 -0.36765 -0.35524 -0.35317 -0.35210 -0.33190 -0.31980 -0.31927 -0.30694 -0.27532 -0.25905 -0.25102 -0.24976 -0.23801 -0.22984 -0.22110 -0.20181 -0.09193 -0.08193 -0.06791 -0.03885 -0.03753 -0.01237 -0.01093 0.01141 0.03975 0.04899 0.05557 0.07808 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0.74670 0.54786 0.92269 0.93817 0.78834 0.07979 0.10499 0.21802 1.17432 0.81398 0.75074 0.54279 0.93324 0.93778 0.76683 0.03546 0.15151 0.23641 1.17430 0.81394 0.74810 0.58683 0.98270 0.88890 0.77403 0.15784 -0.05949 0.20882 1.17436 0.81396 0.75464 0.56674 0.92295 0.96431 0.73482 0.07281 0.13640 0.21407 1.17440 0.81390 0.73377 0.74883 0.92298 0.81968 0.83275 0.07576 -0.04262 0.27914 1.17440 0.81405 0.75661 0.53157 0.93483 0.94182 0.73946 0.04418 0.08107 0.23237 1.17437 0.81411 0.75512 0.52996 0.95177 0.91971 0.75447 0.14982 -0.05204 0.23715 1.17451 0.81424 0.79966 0.36247 0.83534 0.95463 0.73760 0.11473 0.10997 0.15517 0.49754 0.19487 0.51522 0.25142 0.51989 0.25453 0.49443 0.18010 0.51007 0.21415 0.51716 0.24492 0.51748 0.24028 0.50299 0.21518 0.51405 0.29756 2.1140 0.8850 -0.0019 2.2917 -122.5327 -114.4247 -122.4465 -23.7886 0.0035 -0.0042 -2.7314 5.3766 -2.6452 -23.7886 0.0035 -0.0042 240.9925 86.4215 0.0264 -19.2127 42.0033 -0.0179 18.3505 40.1737 -0.0089 0.0127 -5629.1778 -2759.5294 -134.7425 -388.8887 0.0388 -497.1108 0.0027 -0.0017 0.0503 -1247.9690 -983.0866 -503.2593 -0.0252 0.0154 -77.1720 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.0659999999998 AuxInfo=1/0/N:17,18,13,15,12,14,19,16,8,9,6,10,7,11,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:28BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s6;s6;s8;s5s7;s2s4s9;s6;s8;s10;s9;s1s12s14;s13;s15s17;s3s5;s4;s12;s13;s14;s15;s17;s18;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.319505 0.000000 5.125196 7.323735 0.000000 6.172820 2.315211 5.185752 0.000000 5.370124 4.950366 2.373855 2.867883 0.000000 4.248157 4.197168 5.454152 2.436673 3.783172 0.000000 4.767784 3.638168 4.459441 1.405219 2.473619 1.429691 0.000000 5.440704 3.723149 6.853998 2.817153 4.976862 1.475501 2.503621 0.000000 6.728293 2.447832 7.318925 2.437222 5.156615 2.514475 2.879390 1.431652 0.000000 4.233925 4.785857 3.041251 2.474958 1.425675 2.485966 1.436199 3.826391 4.315393 0.000000 7.089532 1.269581 6.595034 1.409642 4.272067 2.930530 2.514442 2.537301 1.480702 3.808429 0.000000 2.911656 5.616882 5.359335 3.730801 4.267660 1.421643 2.455640 2.534853 3.825990 2.842039 4.351565 0.000000 5.658689 4.890525 7.984922 4.241748 6.283103 2.545237 3.825850 1.425488 2.444092 5.029565 3.817732 2.999196 0.000000 2.908550 6.062594 2.913257 3.756238 2.466818 2.859262 2.464763 4.334458 5.178348 1.413561 4.978268 2.460493 5.258910 0.000000 7.922634 2.889100 8.730105 3.729443 6.533479 3.823654 4.298396 2.481951 1.419309 5.734156 2.482855 5.015566 2.824827 6.574200 0.000000 1.960563 6.378274 4.263489 4.212262 3.743597 2.439536 2.807230 3.805264 4.953560 2.431149 5.165168 1.398727 4.397090 1.409459 6.246438 0.000000 7.025372 5.116357 9.280832 5.081954 7.440217 3.829922 4.967953 2.464965 2.815445 6.274713 4.295395 4.404358 1.405481 6.623632 2.437870 5.801757 0.000000 8.057705 4.292652 9.621090 4.885831 7.557130 4.341176 5.168403 2.866051 2.448772 6.580844 3.781608 5.254589 2.455912 7.198817 1.404071 6.607899 1.420979 0.000000 5.697126 6.255780 1.257156 4.256290 1.398258 5.025878 3.811876 6.306787 6.551906 2.545119 5.653236 5.261921 7.563155 3.022010 7.931622 4.429010 8.770794 8.941958 0.000000 6.780282 2.415202 4.928780 1.023262 2.557784 3.379902 2.130749 3.838126 3.327465 2.712474 2.023381 4.577983 5.261469 4.114475 4.498815 4.841363 6.057406 5.749787 3.840708 0.000000 2.995653 6.279844 6.352602 4.620073 5.358698 2.188159 3.451992 2.776727 4.197386 3.933029 5.014608 1.091268 2.679875 3.439624 5.174271 2.158826 4.030854 5.115826 6.329167 5.533211 0.000000 4.967347 5.865506 7.985213 4.910015 6.553202 2.790219 4.206210 2.192021 3.446074 5.195056 4.720730 2.683995 1.094007 5.124744 3.918453 4.032930 2.154687 3.435964 7.732447 5.929264 2.000181 0.000000 3.022952 6.951656 2.160641 4.637854 2.689031 3.949741 3.450755 5.424873 6.239033 2.167618 5.936507 3.451232 6.328599 1.090487 7.643403 2.189326 7.702462 8.288863 2.695059 4.827364 4.341100 6.134957 0.000000 8.865652 2.524778 9.198081 4.035239 6.903052 4.672208 4.889768 3.454327 2.158211 6.296714 2.640273 5.955013 3.918741 7.285097 1.094590 7.111592 3.446271 2.190348 8.290010 4.608410 6.204007 5.012585 8.323024 0.000000 7.426861 6.191049 10.150291 6.151161 8.414092 4.708895 5.942793 3.451708 3.911050 7.189692 5.390977 5.049228 2.165933 7.398771 3.430794 6.437522 1.095615 2.183994 9.715557 7.136882 4.467404 2.467750 8.455120 4.358243 0.000000 9.094645 4.957041 10.693744 5.860006 8.593575 5.436165 6.235631 3.961015 3.444262 7.656410 4.656823 6.326262 3.446058 8.293641 2.174771 7.689789 2.187489 1.094989 9.984937 6.667779 6.125748 4.333534 9.383603 2.539137 2.517831 0.000000 6.281669 4.267635 3.205756 2.498605 1.021179 4.069953 2.647041 5.037312 4.927188 2.113625 3.811333 4.834052 6.424766 3.377149 6.223650 4.542359 7.451409 7.374408 2.025884 1.864953 5.913313 6.853196 3.703039 6.440449 8.481669 8.358367 0.000000 6.812029 6.391543 2.083878 4.669579 2.071423 5.854120 4.530406 7.026268 7.076168 3.440116 5.998316 6.248649 8.350546 4.106108 8.399021 5.504478 9.482977 9.513467 1.114903 4.030047 7.330782 8.617685 3.806684 8.625406 10.472582 10.518098 2.186985 0.000000 0.3995253 0.1938405 0.1305168 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 8646 NPrTT= 44664 LenC2= 7802 LenP2D= 26064. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 2.88D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -810.899162543546 -810.575914343041 0.323248200504 -811.120965872368 -0.545051529327 -811.194452650881 -0.073486778513 -811.229660478102 -0.035207827221 -811.234897733611 -0.005237255508 -811.235634415425 -0.000736681814 -811.235686666315 -0.000052250890 -811.235695689102 -0.000009022787 -811.235696917862 -0.000001228760 -811.235697029998 -0.000000112137 -811.235697051392 -0.000000021394 -811.235697054838 -0.000000003446 -811.235697055311 -0.000000000473 -811.235697055386 -0.000000000075 -811.235697055371 0.000000000015 -811.235697055397 -0.000000000026 -811.235697055 17 7.992551836741e+02 -4.443108707503e+03 1.553633693256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585037. IVT= 152157 IEndB= 152157 NGot= 402653184 MDV= 161698543 LenX= 161698543 LenY= 161654421 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.31701839e-01 3.48169591e-01 -7.48716924e-04 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 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008997487 -0.016740503 0.000001783 0.036929501 0.064903580 0.000006613 -0.048630877 -0.047144647 0.000028216 -0.003595596 -0.025089280 -0.000007043 0.001398861 -0.001134793 0.000010796 0.003933705 -0.003060899 0.000001088 -0.006186154 0.011975984 0.000000974 -0.010496084 -0.003516374 -0.000002658 0.000392426 0.007795028 -0.000003726 0.003850509 0.012195459 -0.000004125 -0.039425710 -0.039446974 0.000001430 0.009663988 -0.005807009 -0.000002794 -0.004980692 -0.007139581 0.000004027 -0.019237871 -0.010534905 -0.000002904 0.002072482 0.012241520 0.000002454 0.001260811 0.005999173 0.000000730 0.006182755 -0.009816013 -0.000000978 0.010640585 0.000155032 -0.000001662 0.051834520 0.040248579 -0.000040549 0.007842165 0.003402220 0.000005006 -0.004068166 0.000820117 0.000001479 0.002369201 -0.001371765 -0.000001209 0.009615852 0.002305805 0.000001953 -0.001505409 0.000628369 -0.000000507 0.001175595 -0.002563481 -0.000000582 0.003770485 0.000452491 0.000000410 -0.006135626 0.003513209 -0.000004403 0.000326233 0.006729658 0.000006181 0.064903580 0.015652845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -811.247332214402 -811.248387394427 -0.001055180025 -811.247898027719 0.000489366707 -811.248432339012 -0.000534311293 -811.248465560569 -0.000033221557 -811.248466641724 -0.000001081155 -811.248466821030 -0.000000179306 -811.248466831436 -0.000000010406 -811.248466832565 -0.000000001129 -811.248466832803 -0.000000000237 -811.248466832829 -0.000000000026 -811.248466832823 0.000000000006 -811.248466833 12 7.985284446237e+02 -4.418865801313e+03 1.541826929660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=245585037. IVT= 152157 IEndB= 152157 NGot= 402653184 MDV= 161698543 LenX= 161698543 LenY= 161654421 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772232 -18.752795 -14.080990 -14.073335 -10.029688 -10.024915 -9.991531 -9.991278 -9.975189 -9.953526 -9.952912 -9.941813 -9.935055 -9.933446 -9.932522 -9.931449 -9.929125 -9.927750 -0.981813 -0.971536 -0.911170 -0.883766 -0.818221 -0.804642 -0.761138 -0.738587 -0.715031 -0.696738 -0.688282 -0.634103 -0.613995 -0.607357 -0.575541 -0.552621 -0.545057 -0.527548 -0.510410 -0.480136 -0.469821 -0.454735 -0.434173 -0.428110 -0.426504 -0.418188 -0.409739 -0.402352 -0.401057 -0.382137 -0.373570 -0.362465 -0.360547 -0.353426 -0.351228 -0.333588 -0.321485 -0.316481 -0.305891 -0.276326 -0.261351 -0.252318 -0.249542 -0.235040 -0.228232 -0.224454 -0.207679 -0.099318 -0.087639 -0.074694 -0.054774 -0.045992 -0.018486 -0.014954 0.002777 0.038896 0.047459 0.052630 0.071512 0.071786 0.085178 0.096621 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-0.01486 -0.02551 0.02651 -0.02252 -0.03307 0.00502 -0.10734 -0.00393 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21441 0.78928 1.27892 1.01876 1.35941 0.45553 0.25011 0.55612 0.02550 0.01387 0.02031 1.13252 0.85918 0.97216 0.86430 1.27206 1.06308 1.03999 0.42370 0.24354 0.38516 1.13255 0.85918 0.97718 0.86607 1.18066 1.18466 1.00365 0.33752 0.31281 0.37795 1.15915 0.83106 0.82298 0.76581 0.98017 0.98162 1.15895 0.15848 0.12111 0.47338 1.15916 0.83112 0.82580 0.73233 0.97926 0.97488 1.16178 0.11505 0.15544 0.48420 1.17427 0.81381 0.74773 0.46455 0.90731 0.90965 0.80997 -0.18448 -0.22470 0.22714 1.17427 0.81386 0.75142 0.37931 0.90988 0.85041 0.83846 -0.03176 0.02860 0.20182 1.17435 0.81375 0.75135 0.46881 0.90733 0.92620 0.76849 -0.14787 -0.16292 0.21263 1.17430 0.81380 0.74875 0.49202 0.92684 0.89647 0.79932 -0.06867 -0.14492 0.23851 1.17431 0.81400 0.75617 0.32061 0.88915 0.85426 0.84789 -0.12316 -0.10397 0.21448 1.17450 0.81387 0.78754 0.23946 0.83985 0.90763 0.75093 0.23602 0.09854 0.17347 1.17431 0.81395 0.74734 0.56172 0.91415 0.93806 0.78486 0.07347 0.10940 0.22125 1.17435 0.81400 0.75046 0.55657 0.92403 0.93397 0.76300 0.03726 0.15384 0.24052 1.17432 0.81396 0.75008 0.59073 0.98201 0.88074 0.77290 0.16244 -0.03367 0.21087 1.17439 0.81397 0.75525 0.57696 0.91593 0.96302 0.72939 0.06948 0.13387 0.21488 1.17447 0.81391 0.73648 0.74228 0.91059 0.80195 0.82524 0.04731 -0.02137 0.27458 1.17443 0.81408 0.75692 0.54042 0.92685 0.93575 0.73572 0.04389 0.07526 0.23629 1.17441 0.81413 0.75515 0.54369 0.94701 0.91157 0.74808 0.14484 -0.04244 0.23990 1.17455 0.81429 0.79697 0.36533 0.82696 0.94692 0.73045 0.11537 0.11459 0.16806 0.49559 0.19158 0.51468 0.24335 0.51812 0.25558 0.49980 0.17092 0.50909 0.21167 0.51497 0.24977 0.51452 0.24585 0.50178 0.20898 0.51049 0.31288 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O N N C C C C C C C C C C C C C C H H H H H H H H H 0.017789 -0.255690 -0.232221 -0.452720 -0.419013 0.354745 0.083716 0.287881 0.123573 0.356271 -0.021800 -0.338506 -0.347989 -0.304372 -0.347157 -0.305450 -0.239611 -0.236334 -0.053506 0.312835 0.241975 0.226304 0.329276 0.279243 0.235258 0.239630 0.289243 0.176631 0.00000 1.03121571e+00 1.98997058e-01 -1.84359825e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6211 0.5058 -0.0047 2.6694 -127.2083 -115.0731 -123.0486 -23.1121 0.0179 -0.0083 -5.4316 6.7036 -1.2720 -23.1121 0.0179 -0.0083 280.1520 86.2726 0.0254 -17.2136 31.9140 -0.0851 19.9833 41.4755 -0.0136 0.0235 -5909.0402 -2848.3637 -136.0828 -348.2934 0.4618 -525.1835 -0.0411 0.0417 0.0300 -1292.8993 -1007.8466 -520.0389 -0.0937 0.0400 -84.4400 0 -811.2484668 3.738E-9 3.826E-4 -4.0382727,4.9839375,-0.9456648,-17.1832578,0.013309,-0.0061342 C01 [X(C14H9Br1N2O2)] 1.0312157 0.1989971 -0.0018436 @ 0.000188308 0.000186420 0.000000079 0.000040295 -0.000595312 -0.000000531 0.000750959 0.000466362 -0.000050335 0.000607976 0.001480340 -0.000003088 -0.000743288 0.000526788 -0.000023880 -0.000114868 -0.000207082 0.000000229 -0.000599824 -0.000528461 0.000005570 0.000265218 0.000248223 0.000001632 0.000625829 0.000806164 -0.000000573 0.000403066 -0.000033993 -0.000004017 0.000060426 -0.001165799 0.000000260 -0.000310419 0.000238205 0.000001388 0.000250584 0.000116975 -0.000001356 0.000308399 -0.001079089 -0.000004918 -0.000304643 -0.000429878 -0.000001074 -0.000505328 0.000509652 -0.000000949 -0.000071198 0.000450523 -0.000000163 -0.000553540 -0.000149380 0.000000668 -0.000247625 -0.000076649 0.000129288 -0.000017192 -0.000485624 0.000004923 -0.000199550 0.000141446 -0.000000709 0.000121025 0.000222773 0.000000317 -0.000207259 0.000091029 0.000003499 0.000097570 0.000063000 0.000000163 -0.000017155 0.000130857 0.000000139 -0.000192733 -0.000012340 -0.000000241 0.000583448 -0.000226080 -0.000014419 -0.000218478 -0.000689071 -0.000041902 308.0659999999998 AuxInfo=1/0/N:17,18,13,15,12,14,19,16,8,9,6,10,7,11,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:28BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s6;s6;s8;s5s7;s2s4s9;s6;s8;s10;s9;s1s12s14;s13;s15s17;s3s5;s4;s12;s13;s14;s15;s17;s18;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000283701 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H9BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.0659999999998 0 1 AuxInfo=1/0/N:17,18,13,15,12,14,19,16,8,9,6,10,7,11,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:28BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s6;s6;s8;s5s7;s2s4s9;s6;s8;s10;s9;s1s12s14;s13;s15s17;s3s5;s4;s12;s13;s14;s15;s17;s18;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18613.inp" -scrdir="/scratch/" chk=000283701-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 000283701 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001528 0.000382 0.010636 0.002998 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.048273e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.2619534314 209 487 209 65 65 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.0659999999998 AuxInfo=1/0/N:17,18,13,15,12,14,19,16,8,9,6,10,7,11,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:28BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s6;s6;s8;s5s7;s2s4s9;s6;s8;s10;s9;s1s12s14;s13;s15s17;s3s5;s4;s12;s13;s14;s15;s17;s18;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.319505 0.000000 5.125196 7.323735 0.000000 6.172820 2.315211 5.185752 0.000000 5.370124 4.950366 2.373855 2.867883 0.000000 4.248157 4.197169 5.454152 2.436673 3.783172 0.000000 4.767784 3.638168 4.459441 1.405219 2.473619 1.429691 0.000000 5.440704 3.723150 6.853997 2.817153 4.976862 1.475501 2.503621 0.000000 6.728292 2.447833 7.318924 2.437221 5.156615 2.514474 2.879389 1.431651 0.000000 4.233925 4.785857 3.041250 2.474958 1.425675 2.485967 1.436199 3.826392 4.315393 0.000000 7.089533 1.269581 6.595034 1.409642 4.272067 2.930531 2.514442 2.537301 1.480703 3.808430 0.000000 2.911657 5.616882 5.359335 3.730801 4.267660 1.421643 2.455640 2.534852 3.825989 2.842040 4.351565 0.000000 5.658689 4.890526 7.984922 4.241747 6.283103 2.545237 3.825851 1.425488 2.444091 5.029565 3.817732 2.999196 0.000000 2.908550 6.062594 2.913256 3.756238 2.466818 2.859262 2.464763 4.334458 5.178348 1.413561 4.978268 2.460493 5.258911 0.000000 7.922634 2.889100 8.730105 3.729443 6.533479 3.823655 4.298396 2.481952 1.419310 5.734157 2.482855 5.015566 2.824827 6.574201 0.000000 1.960563 6.378274 4.263490 4.212262 3.743597 2.439536 2.807230 3.805264 4.953559 2.431149 5.165169 1.398727 4.397090 1.409460 6.246439 0.000000 7.025372 5.116357 9.280832 5.081953 7.440217 3.829922 4.967953 2.464965 2.815445 6.274713 4.295395 4.404358 1.405480 6.623632 2.437870 5.801757 0.000000 8.057704 4.292652 9.621090 4.885830 7.557129 4.341176 5.168403 2.866051 2.448772 6.580844 3.781608 5.254589 2.455911 7.198817 1.404070 6.607898 1.420979 0.000000 5.697127 6.255780 1.257157 4.256290 1.398258 5.025878 3.811876 6.306787 6.551906 2.545118 5.653236 5.261922 7.563156 3.022010 7.931623 4.429011 8.770794 8.941958 0.000000 6.780282 2.415202 4.928780 1.023263 2.557784 3.379902 2.130749 3.838126 3.327466 2.712474 2.023381 4.577983 5.261469 4.114475 4.498815 4.841363 6.057406 5.749787 3.840708 0.000000 2.995652 6.279845 6.352602 4.620073 5.358698 2.188159 3.451992 2.776728 4.197386 3.933029 5.014609 1.091268 2.679876 3.439624 5.174271 2.158826 4.030854 5.115827 6.329167 5.533211 0.000000 4.967347 5.865506 7.985213 4.910014 6.553201 2.790218 4.206210 2.192020 3.446073 5.195057 4.720730 2.683995 1.094007 5.124745 3.918453 4.032930 2.154687 3.435963 7.732447 5.929264 2.000182 0.000000 3.022952 6.951656 2.160640 4.637854 2.689031 3.949741 3.450755 5.424873 6.239033 2.167618 5.936507 3.451233 6.328599 1.090487 7.643403 2.189327 7.702462 8.288863 2.695059 4.827364 4.341100 6.134957 0.000000 8.865652 2.524778 9.198080 4.035239 6.903052 4.672207 4.889767 3.454326 2.158211 6.296714 2.640273 5.955012 3.918741 7.285097 1.094589 7.111592 3.446270 2.190348 8.290010 4.608410 6.204007 5.012584 8.323024 0.000000 7.426861 6.191049 10.150291 6.151161 8.414091 4.708895 5.942793 3.451709 3.911050 7.189693 5.390977 5.049228 2.165933 7.398771 3.430794 6.437522 1.095615 2.183993 9.715557 7.136882 4.467405 2.467750 8.455121 4.358242 0.000000 9.094645 4.957042 10.693744 5.860006 8.593575 5.436165 6.235631 3.961015 3.444262 7.656411 4.656824 6.326262 3.446057 8.293641 2.174771 7.689789 2.187489 1.094990 9.984937 6.667779 6.125748 4.333534 9.383604 2.539137 2.517830 0.000000 6.281669 4.267635 3.205756 2.498605 1.021179 4.069953 2.647041 5.037312 4.927188 2.113625 3.811333 4.834052 6.424766 3.377149 6.223650 4.542360 7.451409 7.374408 2.025884 1.864953 5.913313 6.853196 3.703039 6.440448 8.481669 8.358367 0.000000 6.812030 6.391543 2.083879 4.669579 2.071423 5.854120 4.530406 7.026268 7.076168 3.440116 5.998317 6.248649 8.350546 4.106108 8.399022 5.504479 9.482977 9.513467 1.114903 4.030047 7.330782 8.617685 3.806685 8.625405 10.472583 10.518099 2.186985 0.000000 C14H9BrN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.0659999999998 AuxInfo=1/0/N:17,18,13,15,12,14,19,16,8,9,6,10,7,11,1,5,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:28BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s4s6;s6;s8;s5s7;s2s4s9;s6;s8;s10;s9;s1s12s14;s13;s15s17;s3s5;s4;s12;s13;s14;s15;s17;s18;s5;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3995253 0.1938405 0.1305168 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= 8646 NPrTT= 44664 LenC2= 7802 LenP2D= 26064. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 209 RedAO= T EigKep= 2.88D-04 NBF= 209 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 209 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -810.913583070185 -810.405280439700 0.508302630485 -810.968985767971 -0.563705328271 -811.229994793008 -0.261009025037 -811.237356995472 -0.007362202464 -811.247369074503 -0.010012079031 -811.248297966492 -0.000928891989 -811.248435067935 -0.000137101443 -811.248484852948 -0.000049785013 -811.248489327955 -0.000004475007 -811.248489768523 -0.000000440568 -811.248489856944 -0.000000088421 -811.248489867939 -0.000000010995 -811.248489868669 -0.000000000730 -811.248489868895 -0.000000000226 -811.248489868920 -0.000000000025 -811.248489868922 -0.000000000002 -811.248489869 17 7.985279982552e+02 -4.418864576993e+03 1.541826135438e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=245585377. IVT= 152497 IEndB= 152497 NGot= 402653184 MDV= 161698203 LenX= 161698203 LenY= 161654081 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652691 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=245441520. 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= 21945 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 1.08D-14 1.15D-09 XBig12= 8.94D+02 1.67D+01. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.08D-14 1.15D-09 XBig12= 2.19D+02 2.37D+00. 84 vectors produced by pass 2 Test12= 1.08D-14 1.15D-09 XBig12= 1.64D+00 3.74D-01. 84 vectors produced by pass 3 Test12= 1.08D-14 1.15D-09 XBig12= 2.85D-03 8.27D-03. 78 vectors produced by pass 4 Test12= 1.08D-14 1.15D-09 XBig12= 7.22D-07 1.22D-04. 20 vectors produced by pass 5 Test12= 1.08D-14 1.15D-09 XBig12= 5.47D-11 5.07D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.15D-09 XBig12= 4.79D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 437 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.334 11.381 237.143 -0.008 0.005 68.119 621.959 -17.745 491.966 -0.047 0.015 102.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1960S 2018-03-27T03:41:27.000+02:00 -18.77223 -18.75280 -14.08099 -14.07335 -10.02969 -10.02492 -9.99154 -9.99129 -9.97519 -9.95354 -9.95293 -9.94183 -9.93506 -9.93347 -9.93253 -9.93147 -9.92914 -9.92777 -0.98181 -0.97154 -0.91117 -0.88377 -0.81822 -0.80465 -0.76114 -0.73859 -0.71504 -0.69674 -0.68829 -0.63411 -0.61400 -0.60736 -0.57555 -0.55262 -0.54506 -0.52756 -0.51042 -0.48014 -0.46982 -0.45474 -0.43417 -0.42812 -0.42652 -0.41820 -0.40975 -0.40236 -0.40106 -0.38214 -0.37358 -0.36247 -0.36055 -0.35343 -0.35125 -0.33360 -0.32149 -0.31648 -0.30590 -0.27633 -0.26134 -0.25232 -0.24955 -0.23504 -0.22824 -0.22445 -0.20768 -0.09932 -0.08765 -0.07470 -0.05478 -0.04600 -0.01849 -0.01496 0.00277 0.03890 0.04748 0.05260 0.07152 0.07177 0.08514 0.09659 0.10682 0.11543 0.11867 0.12911 0.13790 0.13940 0.15501 0.16781 0.17733 0.17921 0.18721 0.19768 0.19835 0.21426 0.21881 0.23009 0.23415 0.24113 0.24143 0.24789 0.26060 0.26555 0.27197 0.27874 0.27944 0.28775 0.30417 0.31110 0.31307 0.32039 0.32490 0.33325 0.33844 0.34765 0.35380 0.35526 0.36302 0.36594 0.37191 0.37454 0.38201 0.38696 0.39203 0.40203 0.40757 0.41087 0.42465 0.43427 0.43843 0.45325 0.45900 0.46254 0.46559 0.47529 0.49374 0.50396 0.50737 0.51885 0.52359 0.55055 0.56904 0.57119 0.58107 0.59338 0.61165 0.62060 0.64100 0.64230 0.65644 0.66024 0.68914 0.69707 0.71403 0.72321 0.74329 0.75637 0.78340 0.79674 0.81071 0.84224 0.84780 0.86494 0.88568 0.92314 0.93088 0.94082 0.96077 0.97242 0.97936 0.99954 1.04277 1.05104 1.07290 1.08235 1.09400 1.11385 1.13604 1.15464 1.16700 1.18503 1.20757 1.24012 1.26263 1.33785 1.38453 1.42550 1.45608 1.48986 1.64678 1.70501 7.81156 22.22236 22.38192 22.42886 22.48935 22.54784 22.56123 22.56567 22.62673 22.65555 22.67548 22.68947 22.72734 22.75452 22.78326 31.44873 31.48188 41.48979 41.55719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O N N C C C C C C C C C C C C C C H H H H H H H H H 0.017821 -0.255642 -0.232223 -0.452464 -0.419031 0.354800 0.083201 0.287856 0.123605 0.356406 -0.022124 -0.338376 -0.348040 -0.304422 -0.347137 -0.305404 -0.239550 -0.236261 -0.053563 0.312823 0.241975 0.226344 0.329332 0.279286 0.235275 0.239618 0.289239 0.176656 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O N N C C C C C C C C C C C C C C 0.017821 -0.255642 -0.232223 -0.139641 -0.129792 0.354800 0.083201 0.287856 0.123605 0.356406 -0.022124 -0.096401 -0.121696 0.024910 -0.067851 -0.305404 -0.004275 0.003357 0.123093 0.00000 -1.03257126e+00 -1.91851516e-01 1.84345939e-03 3.11334153e+02 1.13810332e+01 2.37143052e+02 -8.48463849e-03 5.25243081e-03 6.81191281e+01 -111.1109 0.0003 0.0007 0.0008 4.9144 6.1820 11.7457 37.9099 65.4457 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -111.1103 37.7022 65.4342 108.2730 132.6376 133.6624 134.6962 163.6888 237.1542 238.2191 238.5500 284.9304 320.1845 342.5380 399.0560 404.0937 448.4703 463.4946 468.8253 488.2989 488.4097 540.9186 573.8145 602.2293 622.1657 625.5371 632.2063 709.7829 716.9236 745.1356 786.2572 788.4840 794.7121 834.6979 865.5815 873.0460 880.2685 895.5331 925.9749 948.7761 981.1793 1009.0308 1031.9717 1057.7980 1087.4931 1111.2588 1131.7089 1160.2806 1182.2964 1248.5432 1256.6621 1272.7764 1301.5121 1321.8591 1360.0780 1382.3475 1393.8305 1416.4741 1419.8577 1432.9112 1461.4596 1486.9224 1508.6441 1562.3416 1587.8860 1597.7459 1618.1618 1637.8979 1650.5088 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