Gaussian 09 GINC-KIMIK2024 CBGUSER 000136416 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 205.99569999999989 0 1 AuxInfo=1/0/N:11,9,8,7,6,10,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s3;s10;s6;s3;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6014.inp" -scrdir="/scratch/" chk=000136416.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000136416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 11 11 11 5 10 4 10 13 5 6 7 8 12 9 14 9 15 16 11 17 18 19 1.8982 1.2268 1.3979 1.3995 1.0179 1.395 1.395 1.395 1.395 1.0797 1.3948 1.087 1.3948 1.0862 1.0861 1.5081 1.0937 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 3 3 5 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 10 10 10 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 13 13 5 6 6 4 7 7 8 12 12 9 14 14 9 15 15 8 16 16 3 11 11 17 18 19 18 19 19 128.0402 115.0317 116.9282 121.6179 118.3888 119.9932 121.7612 118.243 119.9959 119.9979 125.0495 114.9525 120.0081 121.0712 118.9207 120.0069 120.0873 119.9058 119.998 120.0131 119.9889 127.5256 120.802 111.6722 109.7278 109.8253 109.8443 108.9884 109.5368 108.8983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 4 4 13 13 3 3 6 6 3 3 5 5 1 1 4 4 4 4 12 12 5 5 14 14 6 6 15 15 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 5 6 5 6 2 11 2 11 1 7 1 7 8 12 8 12 9 14 9 14 9 15 9 15 8 16 8 16 7 16 7 16 17 18 19 17 18 19 179.9805 -0.0009 0.0025 -179.9789 0.1815 -179.998 -179.8409 -0.0204 0.0149 -179.9764 179.9961 0.0047 179.9722 0.0031 -0.0095 -179.9786 -179.9869 -0.0009 0.0047 179.9907 0.0047 -179.9899 179.9769 -0.0178 -0.0095 179.9912 -179.9958 0.0049 0.0047 -179.996 179.9994 -0.0013 118.062 -1.7216 -121.4666 -61.7724 178.4441 58.6991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3321 NPrTT= 16711 LenC2= 3186 LenP2D= 11410. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 6.94D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00657 0.01079 0.01698 0.01708 0.01719 0.02015 0.02155 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.07155 0.07451 0.12336 0.16000 0.16000 0.16000 0.16000 0.16001 0.16065 0.16159 0.18289 0.22001 0.22069 0.22697 0.23654 0.24856 0.25001 0.25253 0.31510 0.34393 0.34422 0.34429 0.35152 0.35257 0.35288 0.35852 0.40440 0.42337 0.42844 0.44678 0.45371 0.45909 0.46406 0.46487 0.48177 0.60784 0.87439 RFO step: Lambda=-2.47730537D-05 EMin= 6.57156344D-03 1 2 3 0.00334590 0.00000647 0.00000000 0.00000339 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.74304 2.38985 2.67673 2.65072 1.93837 2.69563 2.69215 2.65524 2.66357 2.06358 2.67248 2.06749 2.67105 2.07020 2.06872 2.89070 2.09059 2.07836 2.09039 2.24727 2.00402 2.03189 2.08367 2.14910 2.05041 2.09048 2.05834 2.13436 2.10151 2.05391 2.12777 2.08290 2.09139 2.10890 2.11318 2.07424 2.09577 2.08401 2.08711 2.11206 2.16165 2.14652 1.97502 1.93907 1.89384 1.94268 1.89953 1.88671 1.90130 3.14121 -0.00040 -0.00107 3.14052 -0.00290 3.13699 3.13938 -0.00391 -0.00004 3.14155 3.14156 -0.00003 -3.14156 0.00006 0.00003 -3.14154 -3.14158 0.00002 0.00001 -3.14157 -0.00001 -3.14159 3.14156 -0.00002 0.00001 3.14156 3.14159 -0.00004 -0.00001 -3.14156 3.14157 0.00002 2.05568 -0.03193 -2.12390 -1.08422 3.11135 1.01938 -0.00030 -0.00049 -0.00090 -0.00108 -0.00016 -0.00082 0.00010 -0.00008 -0.00059 -0.00019 -0.00018 -0.00035 -0.00084 -0.00022 -0.00019 -0.00073 -0.00034 -0.00040 -0.00034 -0.00061 0.00024 0.00037 0.00095 -0.00091 -0.00004 0.00027 -0.00020 -0.00008 0.00008 0.00053 -0.00062 -0.00004 0.00032 -0.00028 -0.00004 0.00020 -0.00016 0.00011 0.00011 -0.00022 -0.00027 -0.00041 0.00068 0.00000 0.00027 0.00004 -0.00013 -0.00006 -0.00014 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00002 0.00000 -0.00003 -0.00001 -0.00011 0.00011 0.00003 0.00003 0.00026 -0.00006 0.00026 0.00022 0.00007 0.00006 0.00006 0.00022 0.00003 0.00005 0.00050 0.00006 0.00000 0.00007 -0.00058 0.00058 0.00000 0.00055 -0.00080 0.00025 0.00034 0.00002 -0.00037 0.00001 0.00050 -0.00051 0.00022 0.00000 -0.00022 -0.00010 0.00009 0.00001 0.00000 0.00002 -0.00001 -0.00047 0.00049 -0.00002 0.00012 -0.00001 0.00012 -0.00009 -0.00005 -0.00011 0.00000 0.00000 0.00002 0.00002 0.00009 0.00008 0.00007 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00012 0.00019 0.00009 0.00014 0.00020 -0.00163 -0.00050 -0.00151 -0.00195 -0.00044 -0.00213 0.00045 -0.00032 -0.00132 -0.00078 -0.00051 -0.00101 -0.00199 -0.00065 -0.00054 -0.00267 -0.00103 -0.00111 -0.00102 -0.00019 -0.00048 0.00067 0.00178 -0.00128 -0.00050 0.00023 -0.00052 0.00029 0.00034 0.00312 -0.00346 -0.00027 0.00188 -0.00160 -0.00014 0.00117 -0.00103 0.00028 0.00078 -0.00107 0.00042 -0.00254 0.00212 -0.00017 0.00178 0.00008 -0.00063 -0.00046 -0.00065 0.00023 0.00032 0.00026 0.00035 0.00186 0.00017 0.00183 0.00014 -0.00002 -0.00002 -0.00011 -0.00011 0.00001 0.00033 0.00011 0.00043 0.00006 -0.00002 0.00006 -0.00001 -0.00005 0.00005 -0.00039 -0.00029 -0.00001 -0.00007 0.00007 0.00001 0.00000 0.00007 -0.00010 -0.00004 -0.00234 -0.00259 -0.00299 -0.00066 -0.00091 -0.00131 -0.00164 -0.00061 -0.00140 -0.00192 -0.00040 -0.00187 0.00039 -0.00005 -0.00110 -0.00070 -0.00045 -0.00095 -0.00177 -0.00061 -0.00048 -0.00217 -0.00097 -0.00111 -0.00096 -0.00077 0.00010 0.00067 0.00233 -0.00207 -0.00025 0.00057 -0.00049 -0.00008 0.00035 0.00362 -0.00397 -0.00006 0.00188 -0.00182 -0.00024 0.00126 -0.00102 0.00028 0.00080 -0.00108 -0.00006 -0.00204 0.00210 -0.00005 0.00177 0.00020 -0.00072 -0.00051 -0.00076 0.00022 0.00033 0.00027 0.00038 0.00196 0.00025 0.00191 0.00020 -0.00001 -0.00001 -0.00011 -0.00011 0.00000 0.00032 0.00010 0.00042 0.00006 -0.00001 0.00006 -0.00002 -0.00005 0.00005 -0.00039 -0.00028 -0.00001 -0.00007 0.00007 0.00001 0.00000 0.00006 -0.00010 -0.00004 -0.00226 -0.00247 -0.00280 -0.00057 -0.00078 -0.00111 3.74140 2.38924 2.67533 2.64881 1.93796 2.69376 2.69254 2.65519 2.66246 2.06288 2.67202 2.06655 2.66928 2.06958 2.06823 2.88853 2.08962 2.07724 2.08943 2.24650 2.00412 2.03256 2.08600 2.14703 2.05016 2.09105 2.05784 2.13429 2.10186 2.05753 2.12380 2.08284 2.09327 2.10708 2.11294 2.07550 2.09475 2.08429 2.08791 2.11098 2.16159 2.14447 1.97712 1.93902 1.89562 1.94288 1.89881 1.88620 1.90054 3.14143 -0.00007 -0.00079 3.14089 -0.00094 3.13724 3.14129 -0.00372 -0.00005 3.14154 3.14146 -0.00014 -3.14156 0.00038 0.00013 -3.14112 -3.14152 0.00001 0.00007 -3.14159 -0.00006 -3.14153 3.14117 -0.00030 0.00000 3.14149 -3.14152 -0.00003 0.00000 -3.14150 3.14147 -0.00002 2.05343 -0.03439 -2.12670 -1.08479 3.11058 1.01827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001080 0.000331 0.009945 0.003346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.303587e-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 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 11 11 11 5 10 4 10 13 5 6 7 8 12 9 14 9 15 16 11 17 18 19 1.9807 1.2647 1.4165 1.4027 1.0257 1.4265 1.4246 1.4051 1.4095 1.092 1.4142 1.0941 1.4135 1.0955 1.0947 1.5297 1.1063 1.0998 1.1062 -DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003 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 4 4 10 3 3 5 1 1 4 4 4 8 5 5 9 6 6 9 7 7 8 2 2 3 10 10 10 17 17 18 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 13 13 5 6 6 4 7 7 8 12 12 9 14 14 9 15 15 8 16 16 3 11 11 17 18 19 18 19 19 128.7592 114.822 116.4187 119.3856 123.1345 117.4798 119.7759 117.9341 122.2901 120.4077 117.6801 121.9122 119.3412 119.8278 120.831 121.0763 118.8451 120.0786 119.4049 119.5827 121.0124 123.8532 122.9863 113.1604 111.1006 108.5092 111.3071 108.8353 108.1007 108.9364 -DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0009|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 10 10 13 13 4 4 13 13 3 3 6 6 3 3 5 5 1 1 4 4 4 4 12 12 5 5 14 14 6 6 15 15 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 5 6 5 6 2 11 2 11 1 7 1 7 8 12 8 12 9 14 9 14 9 15 9 15 8 16 8 16 7 16 7 16 17 18 19 17 18 179.9778 -0.0227 -0.0611 179.9384 -0.1659 179.7364 179.8735 -0.2242 -0.0021 179.9978 179.9984 -0.0017 -179.9979 0.0035 0.0016 -179.997 -179.9993 0.0012 0.0008 -179.9987 -0.0006 -179.9996 179.9979 -0.0011 0.0003 179.998 -180.0002 -0.0025 -0.0004 -179.9981 179.9986 0.0009 117.7819 -1.8293 -121.6905 -62.1214 178.2675 -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 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AuxInfo=1/0/N:11,9,8,7,6,10,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s3;s10;s6;s3;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.483308 0.000000 3.142801 2.354425 0.000000 2.960471 2.994468 1.416464 0.000000 1.980733 4.404992 2.454398 1.426465 0.000000 4.278836 2.914151 2.498388 1.424623 2.437169 0.000000 2.916355 5.406170 3.757022 2.480026 1.405095 2.835469 0.000000 4.777156 4.268170 3.774893 2.459459 2.796709 1.409499 2.441461 0.000000 4.248906 5.352187 4.275882 2.860225 2.433453 2.457902 1.414214 1.413458 0.000000 4.496449 1.264652 1.402703 2.541989 3.798393 3.074932 5.013912 4.481350 5.293006 0.000000 5.006868 2.458814 2.448544 3.829277 4.865127 4.575242 6.201407 5.971064 6.673937 1.529691 0.000000 5.120842 2.168418 2.714998 2.160406 3.419499 1.092000 3.927254 2.192355 3.456542 2.750208 4.272758 0.000000 2.529168 3.232397 1.025740 2.068427 2.566049 3.377254 3.968844 4.527844 4.774578 2.073657 2.508607 3.721780 0.000000 2.986535 6.438862 4.622046 3.463410 2.168074 3.929436 1.094071 3.440285 2.186994 5.949072 7.026158 5.021105 4.648671 0.000000 5.872657 4.683115 4.656706 3.443711 3.892175 2.162568 3.436758 1.095502 2.179475 5.146179 6.671747 2.515480 5.492566 4.351873 0.000000 5.089619 6.366515 5.370445 3.954933 3.424184 3.452557 2.174167 2.188772 1.094718 6.372306 7.766098 4.368998 5.848263 2.515404 2.526553 0.000000 4.889581 3.171309 2.762670 4.124334 4.995261 5.002727 6.353166 6.354302 6.941599 2.186848 1.106292 4.813417 2.579367 7.100025 7.112329 8.027872 0.000000 6.093963 2.567644 3.368559 4.665007 5.821857 5.178889 7.109322 6.587888 7.441780 2.148889 1.099819 4.663953 3.578879 7.989897 7.160133 8.520111 1.794191 0.000000 4.837145 3.193941 2.738550 4.106340 4.964146 5.001872 6.326839 6.351782 6.927643 2.189368 1.106188 4.825382 2.532429 7.067546 7.117777 8.014672 1.791077 1.795237 0.000000 0.9103248 0.6280340 0.3725256 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 3321 NPrTT= 16711 LenC2= 3179 LenP2D= 11335. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 7.37D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -452.189597992371 -452.127145249954 0.062452742417 -452.356286378702 -0.229141128748 -452.400217825399 -0.043931446697 -452.436809498723 -0.036591673324 -452.438916427883 -0.002106929161 -452.439059343085 -0.000142915201 -452.439087408272 -0.000028065187 -452.439088848402 -0.000001440130 -452.439088975246 -0.000000126843 -452.439088983913 -0.000000008667 -452.439088986247 -0.000000002334 -452.439088986343 -0.000000000096 -452.439088986358 -0.000000000015 -452.439088986349 0.000000000009 -452.439088986 15 4.420363130082e+02 -2.138940411444e+03 6.994957597829e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153267. IVT= 68499 IEndB= 68499 NGot= 939524096 MDV= 906419342 LenX= 906419342 LenY= 906402772 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.73122067e-01 7.45389892e-01 8.92888733e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005784188 0.025508919 -0.000005641 -0.004290410 -0.052103331 -0.000039224 0.003101289 0.004292850 0.000071241 0.024944856 -0.005997189 -0.000062928 -0.014080244 -0.007765854 -0.000007385 -0.016728530 -0.027829836 0.000034547 -0.009764113 0.005371002 0.000014302 -0.002431038 -0.003069062 0.000006616 -0.012554510 -0.006232115 -0.000011536 0.005781067 0.043844804 -0.000027444 0.004695837 0.003568600 0.000399054 0.013484510 0.005203917 -0.000028086 0.003388406 0.005311073 0.000042563 -0.002147726 0.005235045 -0.000005066 0.000169730 -0.005941450 0.000001959 -0.006306316 -0.000618698 -0.000001454 0.002491834 0.006668271 -0.004941234 0.002163431 -0.002504866 -0.000072532 0.002297739 0.007057921 0.004632248 0.052103331 0.012039345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -452.449580487414 -452.450418899244 -0.000838411830 -452.450172135747 0.000246763497 -452.450454598455 -0.000282462708 -452.450469479861 -0.000014881406 -452.450469971829 -0.000000491968 -452.450470041038 -0.000000069209 -452.450470045761 -0.000000004723 -452.450470046563 -0.000000000803 -452.450470046593 -0.000000000030 -452.450470046593 0.000000000000 -452.450470047 11 4.413500435577e+02 -2.120861793395e+03 6.908626212443e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=34153267. IVT= 68499 IEndB= 68499 NGot= 939524096 MDV= 906419342 LenX= 906419342 LenY= 906402772 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= 8128 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 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 -18.749586 -14.052387 -10.019849 -9.976451 -9.972870 -9.928117 -9.919319 -9.918492 -9.914170 -9.912045 -0.962554 -0.877925 -0.799402 -0.760302 -0.708839 -0.680923 -0.665220 -0.590961 -0.562483 -0.529781 -0.498786 -0.451098 -0.437645 -0.416754 -0.414247 -0.400463 -0.385847 -0.370992 -0.369969 -0.355903 -0.338279 -0.331460 -0.321179 -0.288240 -0.281642 -0.275854 -0.232015 -0.214498 -0.208215 -0.064548 -0.064100 -0.052567 -0.015228 0.020287 0.044341 0.045313 0.076594 0.090648 0.099280 0.107565 0.128545 0.131702 0.137970 0.147985 0.171907 0.172675 0.177870 0.204791 0.209566 0.226293 0.247351 0.248108 0.253890 0.269038 0.283384 0.287280 0.296807 0.328136 0.335855 0.341738 0.346361 0.356421 0.359317 0.372415 0.377109 0.384849 0.388247 0.402563 0.420933 0.428474 0.428974 0.451645 0.469340 0.489818 0.497582 0.520814 0.528944 0.577487 0.586617 0.597867 0.600752 0.652556 0.681609 0.704285 0.722379 0.757228 0.784798 0.830220 0.868650 0.905006 0.909527 0.922337 0.979247 0.983053 1.020548 1.044875 1.058870 1.082053 1.118644 1.142790 1.221871 1.233018 1.324055 1.398662 1.459608 1.661320 7.993451 22.266461 22.399952 22.525681 22.558610 22.603327 22.631100 22.659158 22.759455 31.487573 41.532297 29.117410 22.044447 15.959021 15.956802 15.956516 15.955106 15.956000 15.955843 15.954465 15.954943 2.461836 2.058103 1.382842 0.919404 1.594594 1.536930 1.565610 1.562758 1.473933 1.608999 1.371725 1.204272 1.537116 1.092948 1.434236 1.289075 1.147106 1.014732 1.346135 1.964995 1.387779 1.302475 1.324037 0.818566 1.612761 0.811319 1.114377 2.387168 1.538638 1.456573 1.775500 1.407219 1.906325 0.570437 0.231318 0.302377 1.049951 1.778255 1.248562 1.545646 1.363275 1.202943 1.033116 1.436677 1.437656 1.172347 1.336922 1.528021 1.296366 1.463916 1.204516 1.343390 1.258124 1.247108 1.457871 1.642730 1.277007 1.427173 1.572929 1.336509 1.878672 1.670977 1.388499 2.376783 1.651563 1.510744 2.164935 1.835956 2.350423 1.433503 1.832974 1.085139 1.951243 1.526736 3.236388 2.603223 1.821668 2.112125 1.835796 2.086276 3.268100 2.102182 2.347168 2.713144 2.115571 2.661931 2.431921 2.954192 2.816341 2.843329 2.833543 3.030880 2.883908 2.865780 2.920843 2.530354 2.634807 2.946899 2.707807 2.700922 2.589596 2.604612 2.882552 3.492947 3.312142 5.001775 3.526969 57.405905 57.404636 57.405231 57.405581 57.386316 57.389825 57.389892 57.380194 80.072411 105.846307 4.413500435577D+02 PT422.700S 2017-07-10T18:55:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O N C C C C C C C C H H H H H H H H 0.021099 -0.221150 -0.445362 0.634240 -0.483516 -0.329777 -0.181594 -0.249310 -0.248179 0.211142 -0.811564 0.320768 0.309847 0.249520 0.238373 0.239324 0.240652 0.267215 0.238272 0.00000 -9.92812 -9.91932 -9.91849 -9.91417 -9.91204 -0.96255 -0.87793 -0.79940 -0.76030 -0.70884 -0.68092 -0.66522 -0.59096 -0.56248 -0.52978 -0.49879 -0.45110 -0.43765 -0.41675 -0.41425 -0.40046 -0.38585 -0.37099 -0.36997 -0.35590 -0.33828 -0.33146 -0.32118 -0.28824 -0.28164 -0.27585 -0.23202 -0.21450 -0.20821 -0.06455 -0.06410 -0.05257 -0.01523 0.02029 0.04434 0.04531 0.07659 0.09065 0.09928 0.10756 0.12855 0.13170 0.13797 0.14799 0.17191 0.17268 0.17787 0.20479 0.20957 0.22629 0.24735 0.24811 0.25389 0.26904 0.28338 0.28728 0.29681 0.32814 0.33585 0.34174 0.34636 0.35642 0.35932 0.37242 0.37711 0.38485 0.38825 0.40256 0.42093 0.42847 0.42897 0.45165 0.46934 0.48982 0.49758 0.52081 0.52894 0.57749 0.58662 0.59787 0.60075 0.65256 0.68161 0.70429 0.72238 0.75723 0.78480 0.83022 0.86865 0.90501 0.90953 0.92234 0.97925 0.98305 1.02055 1.04488 1.05887 1.08205 1.11864 1.14279 1.22187 1.23302 1.32406 1.39866 1.45961 1.66132 7.99345 22.26646 22.39995 22.52568 22.55861 22.60333 22.63110 22.65916 22.75945 31.48757 41.53230 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 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-0.10333 -0.01327 0.21700 -0.85922 0.49761 0.43396 0.58664 0.79792 0.27037 0.10480 -1.63102 -0.62510 -0.00268 -0.43327 0.36752 -0.35536 -0.17956 0.44757 0.16243 0.18699 -0.10923 0.21312 -0.20360 0.06038 -0.08763 0.21506 -0.06602 -0.21673 0.13182 -0.25141 -0.05267 -0.14603 0.19824 -0.07099 0.26957 0.12109 -0.08783 -0.34970 -0.14846 -0.04569 0.26116 -0.06777 -0.13920 -0.24437 0.29959 0.14700 -0.46570 -0.07577 0.02341 -0.09448 -0.23513 0.27963 -0.72915 -0.31527 -0.48499 -0.01818 -0.78506 -0.22407 1.03658 -0.50921 -1.88240 -0.57780 0.67327 -0.51147 0.52719 -0.13371 0.34018 0.27497 -0.15405 0.02567 -0.08657 0.19191 -0.04004 -0.09910 -0.01800 -0.00484 -0.13073 0.00853 -0.00276 0.01153 -0.00042 -0.00743 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 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21444 0.78741 1.35339 0.94778 1.36139 0.53098 0.19422 0.56149 0.02075 0.00679 0.02222 1.13252 0.85919 0.97409 0.86170 1.32675 1.03893 1.01163 0.44545 0.21711 0.38581 1.15914 0.83111 0.82370 0.74636 0.96270 0.99954 1.16067 0.09984 0.17105 0.48289 1.17437 0.81408 0.76516 0.28797 0.82594 0.93064 0.81905 -0.12127 -0.28920 0.18527 1.17449 0.81393 0.73816 0.74257 0.94164 0.72652 0.86232 0.17055 -0.01658 0.29129 1.17436 0.81408 0.75393 0.54849 0.95813 0.89947 0.76370 0.09270 0.09278 0.23481 1.17439 0.81410 0.75743 0.51302 0.91311 0.93208 0.76908 0.05918 0.03207 0.22405 1.17441 0.81413 0.75573 0.53499 0.91154 0.94407 0.74868 -0.04046 0.13037 0.24384 1.17440 0.81418 0.75502 0.52591 0.94033 0.90004 0.76768 0.13402 -0.01056 0.24763 1.17459 0.81418 0.79470 0.24841 0.87042 0.86785 0.72543 0.08702 0.04002 0.16218 1.17419 0.81430 0.72463 0.72985 0.89464 0.91787 0.92697 0.19127 0.21722 0.20391 0.50298 0.18016 0.48851 0.20408 0.51213 0.23848 0.51449 0.25201 0.51425 0.24862 0.50428 0.25332 0.50464 0.22763 0.50465 0.25526 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O N C C C C C C C C H H H H H H H H -0.000868 -0.253190 -0.437001 0.607986 -0.444880 -0.332451 -0.188524 -0.217290 -0.248654 0.215211 -0.794848 0.316855 0.307410 0.249397 0.233503 0.237131 0.242394 0.267732 0.240086 0.00000 -2.16465449e-01 7.43354232e-01 -6.48599734e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5502 1.8894 -0.0165 1.9680 -64.9800 -73.3195 -77.3229 11.6659 -0.0340 0.0199 6.8941 -1.4454 -5.4487 11.6659 -0.0340 0.0199 1.3369 -81.6694 -0.4787 -5.7009 -5.7087 -0.2409 13.4946 -25.1517 -0.1076 -0.0132 -1716.8939 -1156.2860 -95.2058 101.5761 -0.1388 76.7421 -0.1656 -0.6051 -0.6731 -531.1428 -349.1355 -231.4447 -0.3237 0.0449 10.8112 0 -452.45047 8.73E-9 3.878E-4 5.1256001,-1.0746051,-4.050995,8.6732859,-0.0252959,0.0147986 C01 [X(C8H8Br1N1O1)] -0.2164654 0.7433542 -0.006486 @ -0.000167081 -0.000272852 -0.000000055 0.000022359 0.000488475 -0.000064825 0.000328565 -0.001051160 -0.000010659 -0.000255283 0.001575602 0.000012802 0.000640078 -0.000617533 0.000003804 0.000290594 0.000262748 -0.000013078 0.000004814 0.000454427 -0.000004897 0.000109847 0.000092463 -0.000002245 0.000413648 -0.000193619 0.000003664 -0.000675704 0.000846726 0.000058787 -0.000173599 -0.000844798 0.000015682 -0.000507321 -0.000310627 0.000018279 -0.000074887 -0.000161089 -0.000014369 0.000072626 -0.000444333 0.000000225 -0.000138310 0.000254065 -0.000000509 0.000223795 -0.000079559 0.000000897 0.000045077 -0.000195500 0.000285258 -0.000218068 0.000379025 0.000002222 0.000058848 -0.000182460 -0.000290985 205.99569999999989 AuxInfo=1/0/N:11,9,8,7,6,10,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s3;s10;s6;s3;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000136416 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.99569999999989 0 1 AuxInfo=1/0/N:11,9,8,7,6,10,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s3;s10;s6;s3;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7096.inp" -scrdir="/scratch/" chk=000136416-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 000136416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001651 0.000405 0.143144 0.039391 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.633094e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 536.1986467997 127 291 127 39 39 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.99569999999989 AuxInfo=1/0/N:11,9,8,7,6,10,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s3;s10;s6;s3;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.483308 0.000000 3.142802 2.354425 0.000000 2.960471 2.994467 1.416463 0.000000 1.980733 4.404992 2.454397 1.426465 0.000000 4.278837 2.914150 2.498388 1.424623 2.437169 0.000000 2.916356 5.406170 3.757022 2.480027 1.405096 2.835469 0.000000 4.777156 4.268170 3.774893 2.459459 2.796710 1.409499 2.441461 0.000000 4.248906 5.352187 4.275882 2.860226 2.433453 2.457902 1.414214 1.413459 0.000000 4.496449 1.264653 1.402703 2.541989 3.798392 3.074931 5.013912 4.481350 5.293005 0.000000 5.006868 2.458814 2.448544 3.829276 4.865126 4.575242 6.201408 5.971064 6.673937 1.529691 0.000000 5.120843 2.168417 2.714998 2.160407 3.419500 1.092000 3.927254 2.192355 3.456543 2.750208 4.272757 0.000000 2.529168 3.232397 1.025741 2.068427 2.566049 3.377254 3.968845 4.527844 4.774578 2.073656 2.508607 3.721781 0.000000 2.986535 6.438861 4.622046 3.463411 2.168075 3.929437 1.094071 3.440286 2.186995 5.949072 7.026158 5.021106 4.648671 0.000000 5.872657 4.683115 4.656705 3.443711 3.892175 2.162568 3.436758 1.095501 2.179474 5.146179 6.671747 2.515481 5.492566 4.351872 0.000000 5.089619 6.366515 5.370445 3.954933 3.424184 3.452557 2.174167 2.188773 1.094718 6.372306 7.766098 4.368998 5.848263 2.515404 2.526553 0.000000 4.889581 3.171308 2.762670 4.124333 4.995261 5.002726 6.353166 6.354302 6.941599 2.186848 1.106292 4.813417 2.579366 7.100025 7.112329 8.027871 0.000000 6.093964 2.567645 3.368559 4.665007 5.821857 5.178890 7.109323 6.587888 7.441780 2.148890 1.099819 4.663953 3.578879 7.989898 7.160134 8.520112 1.794190 0.000000 4.837145 3.193941 2.738550 4.106340 4.964145 5.001872 6.326840 6.351782 6.927644 2.189368 1.106188 4.825381 2.532429 7.067546 7.117777 8.014672 1.791076 1.795237 0.000000 C8H8BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.99569999999989 AuxInfo=1/0/N:11,9,8,7,6,10,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:19BrO1NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;s3;s1s4;s4;s5;s6;s7s8;s2s3;s10;s6;s3;s7;s8;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.9103248 0.6280339 0.3725256 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= 3321 NPrTT= 16711 LenC2= 3179 LenP2D= 11335. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 127 RedAO= T EigKep= 7.37D-04 NBF= 127 NBsUse= 127 1.00D-06 EigRej= -1.00D+00 NBFU= 127 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= 126 126 126 126 126 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -452.211964101662 -451.532558706434 0.679405395228 -452.091860130883 -0.559301424449 -452.405440516832 -0.313580385949 -452.438435166489 -0.032994649657 -452.447669094024 -0.009233927535 -452.450155525448 -0.002486431425 -452.450389395279 -0.000233869831 -452.450463341169 -0.000073945890 -452.450464804454 -0.000001463285 -452.450465942094 -0.000001137640 -452.450466067870 -0.000000125775 -452.450466075382 -0.000000007513 -452.450466076303 -0.000000000921 -452.450466076331 -0.000000000028 -452.450466076331 0.000000000000 -452.450466076 16 4.413499263559e+02 -2.120861685250e+03 6.908626460181e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=34153475. IVT= 68707 IEndB= 68707 NGot= 402653184 MDV= 369548222 LenX= 369548222 LenY= 369531652 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652863 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=34090604. 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= 8128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 5.72D-15 1.67D-09 XBig12= 3.09D+02 1.31D+01. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.72D-15 1.67D-09 XBig12= 8.10D+01 2.43D+00. 57 vectors produced by pass 2 Test12= 5.72D-15 1.67D-09 XBig12= 4.03D-01 7.33D-02. 57 vectors produced by pass 3 Test12= 5.72D-15 1.67D-09 XBig12= 2.26D-04 1.54D-03. 42 vectors produced by pass 4 Test12= 5.72D-15 1.67D-09 XBig12= 6.10D-08 3.04D-05. 8 vectors produced by pass 5 Test12= 5.72D-15 1.67D-09 XBig12= 7.26D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 5.72D-15 1.67D-09 XBig12= 8.80D-16 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 281 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.881 -6.328 146.631 0.003 -0.043 47.170 269.851 8.583 281.968 -0.082 -0.087 68.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT545.600S 2017-07-10T18:58:48.000+02:00 -18.74959 -14.05238 -10.01984 -9.97645 -9.97287 -9.92812 -9.91933 -9.91850 -9.91418 -9.91204 -0.96255 -0.87792 -0.79941 -0.76031 -0.70884 -0.68092 -0.66522 -0.59096 -0.56248 -0.52978 -0.49879 -0.45110 -0.43765 -0.41675 -0.41425 -0.40046 -0.38584 -0.37099 -0.36997 -0.35590 -0.33828 -0.33146 -0.32118 -0.28824 -0.28164 -0.27584 -0.23201 -0.21450 -0.20821 -0.06455 -0.06410 -0.05257 -0.01523 0.02028 0.04419 0.04530 0.07660 0.09065 0.09927 0.10756 0.12854 0.13170 0.13798 0.14798 0.17190 0.17267 0.17787 0.20480 0.20957 0.22627 0.24735 0.24809 0.25389 0.26897 0.28338 0.28727 0.29679 0.32813 0.33579 0.34178 0.34637 0.35639 0.35934 0.37238 0.37708 0.38486 0.38821 0.40252 0.42089 0.42849 0.42891 0.45165 0.46931 0.48980 0.49758 0.52081 0.52890 0.57747 0.58664 0.59786 0.60075 0.65258 0.68163 0.70428 0.72241 0.75725 0.78476 0.83022 0.86867 0.90502 0.90953 0.92233 0.97926 0.98306 1.02052 1.04486 1.05887 1.08212 1.11861 1.14278 1.22186 1.23302 1.32402 1.39866 1.45962 1.66134 7.99353 22.26646 22.39996 22.52568 22.55860 22.60333 22.63109 22.65915 22.75945 31.48758 41.53229 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O N C C C C C C C C H H H H H H H H -0.000835 -0.253214 -0.436942 0.607892 -0.444810 -0.332504 -0.188582 -0.217269 -0.248689 0.215303 -0.794897 0.316888 0.307365 0.249414 0.233497 0.237146 0.242403 0.267742 0.240092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O N C C C C C C C C -0.000835 -0.253214 -0.129576 0.607892 -0.444810 -0.015616 0.060832 0.016228 -0.011543 0.215303 -0.044660 0.00000 -5.04909940e-01 -5.87171208e-01 7.01161508e-03 1.43880802e+02 -6.32839543e+00 1.46631131e+02 3.25170945e-03 -4.25860452e-02 4.71696831e+01 -21.8633 -0.0003 0.0004 0.0006 11.7942 14.3453 19.3389 69.0578 91.4677 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 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 -17.4951 68.9938 91.4445 119.9511 149.2151 216.7764 263.5118 276.6098 352.5282 389.8654 440.7587 526.6018 532.7039 587.6716 633.7025 669.1055 686.0924 727.7215 763.3161 820.1727 878.4523 931.1345 955.3545 987.1773 993.6507 1000.3450 1034.2172 1042.4482 1122.2945 1171.8500 1220.3178 1244.4121 1302.0316 1361.4794 1378.5426 1419.9834 1443.1880 1457.7695 1467.6350 1508.1457 1572.2093 1603.8615 1634.9905 2985.3985 3070.8473 3132.2197 3138.6409 3154.8979 3172.1895 3185.5139 3472.2728 1.0688 6.3617 3.3446 6.2762 4.4670 7.2481 7.6526 4.3490 4.2291 6.6449 3.4275 4.4900 3.3192 3.0437 6.1508 6.1932 1.2728 3.2242 1.2581 4.5745 1.3468 6.5559 1.3573 1.9104 4.7685 1.3142 1.6567 1.9332 1.6030 1.0597 3.2209 1.5339 1.8888 5.9412 1.2484 2.3910 1.5729 1.5045 1.0467 2.1664 5.1250 6.7921 5.0193 1.0381 1.0984 1.0983 1.0865 1.0918 1.0979 1.0960 1.0765 0.0002 0.0178 0.0165 0.0532 0.0586 0.2007 0.3131 0.1961 0.3097 0.5951 0.3923 0.7336 0.5550 0.6193 1.4553 1.6336 0.3530 1.0060 0.4319 1.8130 0.6124 3.3489 0.7299 1.0969 2.7739 0.7749 1.0440 1.2378 1.1896 0.8574 2.8260 1.3995 1.8866 6.4886 1.3978 2.8405 1.9302 1.8838 1.3284 2.9032 7.4638 10.2941 7.9054 5.4510 6.1027 6.3488 6.3061 6.4028 6.5093 6.5530 7.6469 0.1245 10.7208 0.6201 4.7789 0.7452 3.5521 1.6452 3.3701 4.7700 0.0992 12.4192 17.7480 4.9190 0.1741 7.3231 16.0426 52.2545 2.9831 111.9869 0.5669 5.8168 6.0892 5.3907 30.8476 44.3123 4.0123 8.4542 9.5654 0.5606 0.1892 65.7401 14.1339 64.8758 130.0923 61.9572 132.6839 15.4180 33.9035 19.9931 380.2653 20.3690 89.3667 106.2487 6.1236 13.6437 7.4772 4.0636 11.5906 8.4128 13.8196 54.5080 35 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.42 0.30 0.33 -0.01 -0.01 -0.50 -0.40 -0.28 0.36 0.00 0.00 0.06 0.00 0.00 0.47 0.00 0.00 -0.22 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.11 0.00 0.00 -0.45 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.01 0.02 -0.18 -0.37 0.00 0.01 -0.24 -0.02 0.17 -0.38 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.19 0.00 0.00 -0.18 0.00 0.00 0.03 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 -0.23 0.00 0.00 0.31 0.00 0.00 0.17 0.00 0.00 -0.32 0.00 0.00 0.05 0.00 0.00 -0.33 0.26 0.00 -0.16 -0.01 0.00 -0.53 -0.25 0.00 -0.15 0.17 0.01 0.00 0.02 -0.16 0.00 -0.11 0.06 0.00 -0.05 0.10 0.00 -0.04 0.07 0.00 -0.07 0.10 0.00 -0.08 0.02 0.00 -0.11 0.07 0.00 -0.10 0.03 0.00 -0.11 -0.09 0.00 -0.31 -0.20 0.00 -0.08 0.12 0.00 -0.18 0.09 0.00 -0.07 0.00 0.00 -0.14 0.08 0.00 -0.12 0.02 0.00 -0.39 -0.16 0.00 -0.28 -0.38 -0.01 -0.41 -0.16 0.01 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.21 0.00 0.00 0.16 0.00 0.00 -0.24 0.00 0.00 0.26 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 0.28 0.00 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