Gaussian 09 GINC-KIMIK2067 CBGUSER 000272004 EM64L-G09RevD.01 15-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 216.0103999999999 0 1 AuxInfo=1/0/N:7,8,11,9,12,4,5,10,6,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:23BrOCCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s3;s5;s1s6;s9;s10s11;s4;s4;s7;s7;s7;s8;s8;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25748.inp" -scrdir="/scratch/" chk=000272004.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 000272004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 12 10 3 6 4 7 8 5 13 14 6 9 10 15 16 17 18 19 20 11 21 12 12 22 23 1.8925 1.5115 1.367 1.5582 1.518 1.518 1.4964 1.1053 1.1053 1.4263 1.38 1.3893 1.0945 1.0984 1.0999 1.0945 1.0999 1.0984 1.4119 1.0878 1.4066 1.3931 1.0881 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 7 3 3 3 5 5 13 4 4 6 2 2 5 3 3 3 15 15 16 3 3 3 18 18 19 5 5 11 1 1 6 9 9 12 10 10 11 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 4 7 8 7 8 8 5 13 14 13 14 14 6 9 9 5 10 10 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 6 12 12 12 22 22 11 23 23 108.1443 105.8955 104.3469 104.347 113.64 113.6423 113.6942 104.0356 111.77 111.773 111.6903 111.6873 106.0306 108.5075 131.7182 119.7743 113.4171 124.8443 121.7386 112.0709 111.4872 110.8737 108.267 107.812 106.0692 112.0739 110.8749 111.4842 107.8117 108.2659 106.0693 118.6723 121.2208 120.1069 120.7565 121.317 117.9266 121.3306 119.0705 119.5989 120.5576 119.4007 120.0417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 2 2 2 7 7 7 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 7 7 7 3 3 13 13 14 14 4 4 9 9 4 4 6 6 2 2 5 5 5 5 21 21 1 1 6 6 9 9 22 22 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 7 8 5 10 5 13 14 5 13 14 5 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 6 9 6 9 6 9 2 10 2 10 11 21 11 21 1 12 1 12 12 22 12 22 11 23 11 23 10 23 10 23 0.0159 120.2271 -120.198 -0.0084 179.9931 -0.017 -120.6846 120.6485 -113.9643 125.3681 6.7012 113.9316 -6.7359 -125.4028 175.0734 -63.3857 54.5501 -70.0571 51.4838 169.4196 62.0218 -176.4373 -58.5015 -175.1191 -54.5932 63.3415 70.0102 -169.4639 -51.5292 -62.0675 58.4583 176.3931 0.0126 -179.9948 120.7337 -59.2737 -120.7105 59.2821 -0.0031 179.9954 -179.9967 0.0018 -179.9955 0.0052 -0.0036 179.9971 0.0008 179.9997 -179.9976 0.0014 0.0024 -179.9984 -179.9983 0.0009 179.9963 -0.0024 -0.0026 179.9986 0.0008 179.9995 -179.9984 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4371 NPrTT= 21798 LenC2= 4228 LenP2D= 14999. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 5.88D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00400 0.00464 0.00528 0.01430 0.01547 0.02001 0.02034 0.02082 0.02088 0.02127 0.02160 0.02211 0.04128 0.04153 0.05504 0.05516 0.05714 0.05747 0.05774 0.05811 0.08201 0.09363 0.09478 0.14258 0.14686 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16100 0.16335 0.18030 0.19365 0.22181 0.23297 0.23880 0.25093 0.25235 0.26646 0.29455 0.30560 0.30742 0.33061 0.33101 0.33397 0.33696 0.33791 0.33855 0.34126 0.34296 0.34378 0.34620 0.35058 0.35124 0.37034 0.41142 0.41995 0.45134 0.46815 0.48659 0.50303 RFO step: Lambda=-8.71073399D-07. 1 2 3 0.00130340 0.00000160 0.00000000 0.00000151 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.69161 2.90677 2.62887 2.96951 2.90151 2.90170 2.87409 2.08962 2.08976 2.67877 2.65321 2.65893 2.08984 2.08622 2.08513 2.08982 2.08516 2.08620 2.68185 2.07019 2.67042 2.67434 2.06843 2.06770 1.88177 1.83813 1.84733 1.84709 1.97387 1.97315 1.96940 1.82130 1.93347 1.93414 1.95073 1.94973 1.87549 1.89497 2.28771 2.10050 1.98860 2.18679 2.10780 1.92443 1.93197 1.92692 1.89443 1.89472 1.89041 1.92430 1.92712 1.93189 1.89499 1.89437 1.89022 2.07719 2.10682 2.09917 2.09788 2.10579 2.07951 2.10483 2.09748 2.08087 2.09654 2.08490 2.10175 0.00165 2.09661 -2.09237 -0.00025 -3.14128 -0.00232 -2.10429 2.09880 -2.01156 2.16965 0.08956 2.00628 -0.09569 -2.17579 3.10596 -1.08073 1.01236 -1.17349 0.92300 3.01609 1.09376 -3.09294 -0.99985 -3.10843 -1.01444 1.07848 1.17153 -3.01767 -0.92474 -1.09608 0.99790 3.09083 0.00225 -3.14084 2.09262 -1.05046 -2.08840 1.05170 -0.00133 3.13973 3.14157 -0.00056 -3.13972 0.00160 0.00023 3.14155 0.00013 3.14145 -3.14087 0.00046 0.00019 3.14148 -3.14113 0.00015 3.14129 -0.00033 -0.00003 3.14154 -0.00030 3.14132 -3.14158 0.00004 0.00006 0.00010 -0.00012 0.00004 -0.00012 -0.00010 -0.00014 -0.00004 -0.00003 0.00011 0.00020 0.00013 -0.00005 0.00000 0.00001 -0.00005 0.00000 0.00000 -0.00019 -0.00002 0.00010 0.00022 0.00002 -0.00004 -0.00004 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00003 0.00000 0.00003 0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00006 0.00006 0.00004 -0.00002 -0.00002 0.00007 -0.00004 0.00011 -0.00002 -0.00007 -0.00006 0.00006 0.00011 -0.00004 -0.00007 -0.00002 -0.00006 -0.00002 -0.00004 0.00006 -0.00005 0.00016 -0.00010 -0.00001 0.00004 -0.00003 0.00009 0.00006 -0.00015 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00004 0.00002 -0.00003 -0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00005 0.00005 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00006 -0.00003 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00003 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 0.00003 0.00000 0.00006 0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00006 0.00004 0.00000 0.00000 -0.00014 0.00009 -0.00004 -0.00005 0.00001 0.00001 -0.00002 -0.00005 0.00001 0.00001 -0.00003 -0.00003 0.00009 -0.00001 -0.00003 0.00004 0.00011 -0.00004 -0.00006 -0.00014 0.00000 0.00000 0.00002 0.00003 0.00009 -0.00014 0.00000 0.00000 0.00003 0.00002 0.00009 -0.00001 -0.00001 0.00003 -0.00004 -0.00004 0.00008 0.00000 0.00003 -0.00003 -0.00004 0.00000 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00006 -0.00006 -0.00001 0.00005 -0.00007 0.00000 0.00006 -0.00006 0.00004 -0.00003 0.00009 0.00013 0.00006 0.00018 0.00013 0.00006 0.00018 -0.00005 -0.00010 0.00002 -0.00013 -0.00018 -0.00006 -0.00013 -0.00018 -0.00007 0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00051 -0.00020 0.00013 -0.00034 -0.00028 -0.00038 -0.00014 -0.00012 0.00005 0.00041 0.00029 -0.00013 -0.00006 -0.00004 -0.00014 -0.00006 -0.00006 -0.00057 -0.00008 0.00009 0.00052 0.00003 -0.00015 -0.00005 -0.00018 -0.00065 -0.00063 0.00046 0.00032 0.00046 0.00010 0.00029 0.00030 -0.00022 -0.00035 -0.00010 0.00008 -0.00033 0.00024 0.00005 0.00002 -0.00007 0.00047 -0.00038 0.00072 -0.00017 -0.00022 -0.00045 0.00044 0.00072 -0.00037 -0.00021 -0.00016 -0.00044 -0.00011 -0.00034 0.00044 -0.00028 0.00058 -0.00030 -0.00007 0.00029 -0.00022 0.00030 0.00055 -0.00086 0.00078 0.00091 0.00081 -0.00047 -0.00039 -0.00079 -0.00075 -0.00100 -0.00014 -0.00009 -0.00034 -0.00149 -0.00145 -0.00170 0.00258 0.00244 0.00210 0.00221 0.00206 0.00172 0.00349 0.00335 0.00301 -0.00240 -0.00192 -0.00225 -0.00197 -0.00149 -0.00182 -0.00333 -0.00285 -0.00318 0.00055 0.00031 0.00085 0.00060 0.00032 0.00007 -0.00007 -0.00015 0.00015 0.00007 0.00024 0.00022 -0.00003 -0.00006 -0.00014 -0.00015 -0.00006 -0.00007 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00004 0.00000 0.00003 0.00037 0.00051 -0.00014 0.00019 -0.00033 -0.00026 -0.00039 -0.00014 -0.00012 0.00001 0.00044 0.00027 -0.00012 -0.00006 -0.00004 -0.00013 -0.00005 -0.00005 -0.00059 -0.00007 0.00002 0.00056 0.00003 -0.00015 -0.00019 -0.00009 -0.00070 -0.00067 0.00047 0.00032 0.00044 0.00005 0.00030 0.00031 -0.00025 -0.00038 -0.00002 0.00008 -0.00036 0.00028 0.00016 -0.00002 -0.00013 0.00033 -0.00038 0.00072 -0.00015 -0.00019 -0.00035 0.00030 0.00072 -0.00038 -0.00018 -0.00013 -0.00035 -0.00012 -0.00035 0.00047 -0.00031 0.00054 -0.00022 -0.00007 0.00032 -0.00025 0.00026 0.00055 -0.00081 0.00078 0.00094 0.00078 -0.00046 -0.00038 -0.00080 -0.00069 -0.00107 -0.00015 -0.00004 -0.00042 -0.00150 -0.00139 -0.00176 0.00262 0.00241 0.00219 0.00234 0.00212 0.00190 0.00362 0.00341 0.00319 -0.00245 -0.00202 -0.00223 -0.00210 -0.00167 -0.00188 -0.00346 -0.00303 -0.00324 0.00056 0.00031 0.00082 0.00057 0.00036 0.00011 -0.00008 -0.00015 0.00014 0.00007 0.00024 0.00022 -0.00003 -0.00005 -0.00014 -0.00015 -0.00005 -0.00007 -0.00001 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00004 0.00000 0.00003 3.69198 2.90728 2.62873 2.96970 2.90118 2.90144 2.87370 2.08948 2.08963 2.67878 2.65365 2.65920 2.08972 2.08616 2.08510 2.08970 2.08511 2.08614 2.68126 2.07012 2.67044 2.67490 2.06846 2.06755 1.88158 1.83804 1.84663 1.84642 1.97434 1.97348 1.96984 1.82135 1.93377 1.93445 1.95049 1.94935 1.87548 1.89505 2.28735 2.10078 1.98876 2.18677 2.10766 1.92476 1.93159 1.92764 1.89428 1.89453 1.89005 1.92459 1.92784 1.93151 1.89482 1.89423 1.88987 2.07707 2.10647 2.09964 2.09757 2.10633 2.07929 2.10476 2.09780 2.08062 2.09680 2.08545 2.10093 0.00243 2.09756 -2.09159 -0.00072 3.14152 -0.00312 -2.10498 2.09773 -2.01171 2.16962 0.08914 2.00478 -0.09708 -2.17755 3.10858 -1.07833 1.01454 -1.17115 0.92512 3.01799 1.09738 -3.08953 -0.99666 -3.11088 -1.01646 1.07625 1.16943 -3.01934 -0.92663 -1.09955 0.99487 3.08758 0.00281 -3.14053 2.09344 -1.04990 -2.08804 1.05181 -0.00141 3.13957 -3.14147 -0.00049 -3.13948 0.00182 0.00020 3.14150 -0.00001 3.14130 -3.14092 0.00039 0.00019 3.14148 -3.14112 0.00018 3.14131 -0.00034 0.00000 3.14153 -0.00029 3.14136 -3.14159 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000057 0.005657 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.240572e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 12 10 3 6 4 7 8 5 13 14 6 9 10 15 16 17 18 19 20 11 21 12 12 22 23 1.9535 1.5382 1.3911 1.5714 1.5354 1.5355 1.5209 1.1058 1.1059 1.4175 1.404 1.407 1.1059 1.104 1.1034 1.1059 1.1034 1.104 1.4192 1.0955 1.4131 1.4152 1.0946 1.0942 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 3 2 2 2 4 4 7 3 3 3 5 5 13 4 4 6 2 2 5 3 3 3 15 15 16 3 3 3 18 18 19 5 5 11 1 1 6 9 9 12 10 10 11 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 4 7 8 7 8 8 5 13 14 13 14 14 6 9 9 5 10 10 15 16 17 16 17 17 18 19 20 19 20 20 11 21 21 6 12 12 12 22 22 11 23 23 107.8173 105.3173 105.844 105.8306 113.0946 113.0532 112.8381 104.3529 110.7798 110.8182 111.7689 111.7113 107.4577 108.5738 131.0764 120.3498 113.9384 125.2937 120.7679 110.2615 110.694 110.4044 108.5428 108.5595 108.3124 110.2541 110.4156 110.6893 108.5752 108.5393 108.3015 119.0142 120.712 120.2738 120.1998 120.653 119.1473 120.5979 120.1769 119.2252 120.1229 119.4558 120.4213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 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 6 6 6 3 3 2 2 2 7 7 7 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 4 4 4 7 7 7 3 3 13 13 14 14 4 4 9 9 4 4 6 6 2 2 5 5 5 5 21 21 1 1 6 6 9 9 22 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 3 3 3 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 7 8 5 10 5 13 14 5 13 14 5 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 6 9 6 9 6 9 2 10 2 10 11 21 11 21 1 12 1 12 12 22 12 22 11 23 11 23 10 23 10 0.0947 120.1271 -119.8839 -0.0145 180.0178 -0.133 -120.5669 120.2523 -115.2541 124.312 5.1312 114.9513 -5.4826 -124.6634 177.9584 -61.9215 58.0038 -67.236 52.8841 172.8094 62.6677 -177.2122 -57.2869 -178.0997 -58.1232 61.7925 67.1238 -172.8997 -52.984 -62.801 57.1755 177.0912 0.1288 -179.9567 119.8984 -60.1871 -119.6565 60.258 -0.0762 179.8931 -180.0015 -0.0322 -179.8929 0.0917 0.0132 179.9978 0.0072 179.9918 -179.9584 0.0261 0.0111 179.9934 -179.9736 0.0087 179.9827 -0.0187 -0.0018 179.9968 -0.0169 179.9846 -179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0103999999999 AuxInfo=1/0/N:7,8,11,9,12,4,5,10,6,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:23BrOCCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s3;s5;s1s6;s9;s10s11;s4;s4;s7;s7;s7;s8;s8;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.178360 0.000000 4.680952 1.511525 0.000000 5.202289 2.450048 1.558176 0.000000 4.209159 2.335063 2.407891 1.496359 0.000000 2.863668 1.366976 2.332427 2.372386 1.426260 0.000000 5.323874 2.392930 1.517991 2.574708 3.475748 3.335468 0.000000 5.323683 2.392949 1.518013 2.574761 3.475491 3.335236 2.541785 0.000000 4.734817 3.614052 3.776108 2.625232 1.380001 2.427635 4.770120 4.769801 0.000000 1.892484 2.443103 3.682800 3.700031 2.459456 1.389262 4.565160 4.564860 2.842407 0.000000 4.187255 4.127069 4.723831 3.856350 2.401584 2.765692 5.695060 5.694669 1.411909 2.431443 0.000000 2.885739 3.687220 4.692307 4.271227 2.798487 2.395657 5.616439 5.616052 2.445345 1.406649 1.393096 0.000000 5.924266 3.219389 2.219730 1.105329 2.164122 3.140422 3.358568 2.606265 3.000901 4.400360 4.294587 4.853973 0.000000 5.923967 3.219153 2.219754 1.105311 2.164071 3.140225 2.606213 3.358841 3.000889 4.400137 4.294510 4.853812 1.765851 0.000000 6.402727 3.382375 2.179647 2.932907 4.132903 4.260182 1.094516 2.843606 5.363602 5.555257 6.441398 6.524567 3.484893 2.713132 0.000000 5.207370 2.667316 2.175406 2.782609 3.391520 3.290588 1.098437 3.495094 4.531322 4.381803 5.370645 5.313744 3.758736 2.545585 1.777136 0.000000 5.205006 2.583311 2.168824 3.521695 4.252625 3.772637 1.099872 2.800991 5.582013 4.843479 6.352294 6.052155 4.266374 3.686789 1.773182 1.756447 0.000000 6.402568 3.382440 2.179703 2.932631 4.132336 4.259827 2.844005 1.094514 5.362873 5.554836 6.440643 6.523936 2.712399 3.485119 2.710405 3.859808 3.197304 0.000000 5.205395 2.583710 2.168862 3.521807 4.252713 3.772865 2.800689 1.099874 5.582073 4.843728 6.352385 6.052317 3.686924 4.266487 3.196228 3.793571 2.610364 1.773178 0.000000 5.206412 2.666910 2.175393 2.782955 3.391089 3.289876 3.495053 1.098445 4.530821 4.380853 5.369845 5.312753 2.546401 3.759327 3.859646 4.331195 3.793554 1.777128 1.756455 0.000000 5.822540 4.489265 4.352739 2.945557 2.154996 3.425648 5.285941 5.285656 1.087822 3.930079 2.172030 3.425511 3.072051 3.072138 5.697179 5.046887 6.211091 5.696400 6.211106 5.046605 0.000000 5.035573 5.214823 5.759391 4.768185 3.383465 3.853815 6.710986 6.710571 2.161138 3.413834 1.088140 2.149937 5.104574 5.104530 7.410156 6.336306 7.405277 7.409323 7.405342 6.335509 2.486308 0.000000 3.000964 4.592845 5.714163 5.361161 3.889979 3.386779 6.592647 6.592237 3.431546 2.162818 2.157513 1.091581 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-0.54050 -0.00023 0.04364 0.00051 0.79731 -0.00074 -0.03499 0.00094 2.38186 -0.00410 0.12482 0.00338 -0.00477 -0.85686 0.27753 -0.99193 -0.78618 0.19226 0.00160 -0.55206 -0.00500 -0.89826 -1.54076 -0.00326 -0.00072 -0.61366 -0.57315 -0.73333 3.30287 0.02778 -0.20680 -1.72151 -0.13845 0.56589 0.45232 -0.82588 -0.00040 0.14436 0.03796 -1.01677 0.11649 -0.00168 1.45359 0.47934 -0.41107 -0.00344 1.43177 -0.19610 -0.00061 0.10679 -0.00168 1.60278 -0.64758 -3.12223 -0.00050 -0.89507 -2.17220 -1.92282 -0.40297 -1.01744 -0.08591 -0.04149 -0.06173 0.13452 -0.00002 -0.03408 -0.00657 0.00133 0.09020 0.08132 -0.05971 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21185 0.79348 1.37683 0.93816 1.35580 0.51769 0.16763 0.54463 0.03365 0.01011 0.02379 1.13236 0.85926 0.94850 0.92089 0.96945 1.15467 1.30269 0.16845 0.35083 0.45921 1.17455 0.81384 0.75576 0.45674 0.78247 0.78466 0.92080 -0.04208 0.00247 -0.01927 1.17421 0.81412 0.72091 0.69250 0.87370 0.88728 0.94091 0.09091 0.14863 0.26573 1.17432 0.81398 0.75555 0.35171 0.91181 0.89831 0.81206 -0.08315 -0.12918 0.22655 1.17436 0.81377 0.77419 0.28008 0.84238 0.90284 0.82796 -0.11750 -0.03570 0.16964 1.17421 0.81425 0.72829 0.69015 0.91757 0.93591 0.87964 0.20435 0.24379 0.15133 1.17421 0.81425 0.72830 0.69016 0.91248 0.93293 0.88769 0.19561 0.23813 0.16579 1.17434 0.81407 0.74949 0.54067 0.91758 0.94517 0.77480 0.04782 0.19955 0.24054 1.17434 0.81399 0.73091 0.73902 0.93922 0.78986 0.86786 0.13497 -0.06037 0.30009 1.17435 0.81417 0.75215 0.50581 0.92820 0.91678 0.78512 0.08756 0.02613 0.25268 1.17437 0.81407 0.75551 0.50893 0.93089 0.91889 0.77406 0.12849 -0.02689 0.22001 0.51074 0.24400 0.51074 0.24399 0.51280 0.27285 0.51164 0.25220 0.50990 0.24812 0.51280 0.27283 0.50990 0.24813 0.51163 0.25215 0.51894 0.23566 0.51847 0.24967 0.51432 0.24154 2.0379 -3.1284 0.0839 3.7346 -71.0808 -80.2015 -82.0150 0.8556 -0.5839 -0.0310 6.6850 -2.4358 -4.2492 0.8556 -0.5839 -0.0310 24.1544 -82.0275 9.7536 8.6120 -30.3826 4.5962 18.0859 -22.8013 4.3545 0.8223 -1822.6980 -1145.1919 -275.1157 143.5808 19.8440 132.3554 17.3486 29.6464 25.1029 -512.7163 -385.3831 -259.0943 5.1576 7.5121 38.5425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0103999999999 AuxInfo=1/0/N:7,8,11,9,12,4,5,10,6,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:23BrOCCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s3;s5;s1s6;s9;s10s11;s4;s4;s7;s7;s7;s8;s8;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.240967 0.000000 4.769862 1.538195 0.000000 5.277907 2.472319 1.571395 0.000000 4.260225 2.354780 2.442813 1.520903 0.000000 2.925967 1.391137 2.368716 2.386636 1.417545 0.000000 5.452415 2.452174 1.535414 2.592214 3.528091 3.402731 0.000000 5.452271 2.452039 1.535515 2.591680 3.524863 3.400518 2.558407 0.000000 4.800226 3.661892 3.832229 2.662812 1.404018 2.447849 4.841439 4.837557 0.000000 1.953517 2.485333 3.739152 3.728254 2.455583 1.407047 4.658311 4.656316 2.846756 0.000000 4.262285 4.194619 4.799242 3.906281 2.432733 2.808665 5.792842 5.789112 1.419172 2.450914 0.000000 2.937350 3.744296 4.764824 4.320262 2.820525 2.431781 5.719570 5.716697 2.461998 1.413124 1.415198 0.000000 5.992339 3.232157 2.219226 1.105779 2.187079 3.148362 3.360653 2.595419 3.039185 4.421799 4.341699 4.898935 0.000000 5.988604 3.230328 2.219770 1.105851 2.186416 3.146252 2.596726 3.362857 3.038704 4.418837 4.340029 4.896209 1.783073 0.000000 6.531600 3.435454 2.180955 2.903490 4.145299 4.301637 1.105898 2.837745 5.384559 5.625520 6.492800 6.595238 3.434109 2.656131 0.000000 5.315310 2.705361 2.185008 2.795650 3.433692 3.341378 1.103980 3.513792 4.595032 4.457082 5.458678 5.403416 3.764312 2.533537 1.793962 0.000000 5.384910 2.667093 2.180902 3.543847 4.325050 3.875529 1.103406 2.796601 5.680652 4.986929 6.490039 6.201881 4.261059 3.683307 1.793683 1.789344 0.000000 6.531358 3.435332 2.180941 2.901780 4.141211 4.299131 2.838720 1.105886 5.379425 5.623131 6.487962 6.591618 2.650887 3.436997 2.670635 3.851609 3.180833 0.000000 5.386416 2.668102 2.181143 3.543669 4.323228 3.874793 2.795952 1.103418 5.678213 4.986528 6.487876 6.200642 3.682319 4.262812 3.178051 3.798091 2.580375 1.793861 0.000000 5.313404 2.703989 2.185028 2.795588 3.428185 3.336781 3.513677 1.103967 4.588379 4.452491 5.451812 5.397553 2.535500 3.766708 3.851349 4.349416 3.797867 1.793903 1.789220 0.000000 5.895721 4.532187 4.395153 2.969904 2.177718 3.445131 5.336505 5.332435 1.095496 3.942240 2.186712 3.453944 3.101664 3.102461 5.687810 5.094709 6.284309 5.682121 6.281498 5.088191 0.000000 5.108158 5.288991 5.843293 4.830098 3.427955 3.903151 6.815559 6.811585 2.184901 3.436681 1.094563 2.171049 5.166959 5.165496 7.465659 6.432779 7.549339 7.460377 7.546906 6.425610 2.521653 0.000000 3.035703 4.646399 5.786024 5.412128 3.914704 3.422071 6.697499 6.694816 3.454340 2.171371 2.183614 1.094179 5.978124 5.975069 7.614883 6.342766 7.099869 7.611452 7.098856 6.337102 4.359237 2.503680 0.000000 0.9690494 0.4926680 0.3527687 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4371 NPrTT= 21798 LenC2= 4225 LenP2D= 14933. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 6.44D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -475.411662540604 -475.485478184092 -0.073815643488 -475.631135785213 -0.145657601121 -475.631180534037 -0.000044748824 -475.642375302460 -0.011194768424 -475.642635157912 -0.000259855452 -475.642650868951 -0.000015711039 -475.642657261729 -0.000006392778 -475.642657364807 -0.000000103077 -475.642657393423 -0.000000028616 -475.642657395542 -0.000000002119 -475.642657396030 -0.000000000488 -475.642657396059 -0.000000000029 -475.642657396055 0.000000000004 -475.642657396 14 4.648840687645e+02 -2.432503050467e+03 8.264834831111e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583535. IVT= 81659 IEndB= 81659 NGot= 402653184 MDV= 349562570 LenX= 349562570 LenY= 349541680 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.01782076e-01 -1.23082391e+00 3.30218010e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002459848 0.021902954 -0.001086712 0.003284970 0.012689191 -0.000812181 0.004601629 0.000813322 -0.000265545 0.008385643 -0.008969805 0.000147022 0.000074034 0.017049073 -0.000916063 0.000275596 -0.014551093 0.000798766 0.004237926 0.004156272 -0.008191972 0.004871669 0.004974072 0.007307558 -0.007848224 -0.008717539 0.000821598 -0.004502211 -0.011354457 0.000795948 -0.004540760 -0.013504525 0.000935245 -0.008729725 0.009449433 -0.000159076 0.001064955 0.001344970 0.001333195 0.000923699 0.001175791 -0.001610527 0.005304458 -0.005136681 0.000639958 -0.003537906 -0.003051942 -0.001862159 0.001270002 0.002923409 0.002352134 0.005235234 -0.005223017 -0.000523281 0.001049779 0.002659767 -0.002746290 -0.003320538 -0.002782111 0.002478875 0.000607148 -0.005158139 0.000255718 -0.004456802 -0.001770369 0.000285334 -0.001790729 0.001081426 0.000022454 0.021902954 0.005962888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -475.647718126645 -475.647779879656 -0.000061753011 -475.647774126360 0.000005753296 -475.647782027718 -0.000007901358 -475.647782251878 -0.000000224161 -475.647782256038 -0.000000004159 -475.647782258063 -0.000000002025 -475.647782258216 -0.000000000153 -475.647782258233 -0.000000000017 -475.647782258216 0.000000000017 -475.647782258 10 4.643741273772e+02 -2.415842889175e+03 8.184716897680e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=54583535. IVT= 81659 IEndB= 81659 NGot= 402653184 MDV= 349562570 LenX= 349562570 LenY= 349541680 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21358 0.78671 1.37197 0.92935 1.35538 0.52706 0.18241 0.55358 0.03367 0.00983 0.02459 1.13242 0.85922 0.95168 0.92850 0.95498 1.14472 1.30212 0.18128 0.35655 0.46363 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O C C C C C C C C C C H H H H H H H H H H H 0.011893 -0.275095 0.349608 -0.591864 0.252535 0.349145 -0.718643 -0.718611 -0.388975 -0.393436 -0.242791 -0.200953 0.242830 0.242880 0.209000 0.234722 0.238546 0.208975 0.238492 0.234881 0.240674 0.230751 0.245435 0.00000 8.22340349e-01 -1.32659777e+00 3.75267337e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0902 -3.3719 0.0954 3.9683 -70.4508 -80.7590 -82.4593 1.2125 -0.6562 -0.0304 7.4389 -2.8693 -4.5697 1.2125 -0.6562 -0.0304 29.0485 -86.0294 9.8749 10.8078 -32.4156 4.6808 19.9528 -24.1834 4.3907 0.8294 -1891.7532 -1175.4832 -277.9745 156.7070 19.6885 142.0126 18.0522 31.1999 26.4372 -528.9684 -402.4302 -265.5444 4.9197 7.5797 40.7114 0 -475.6477823 5.823E-9 1.105E-4 5.530659,-2.1332355,-3.3974236,0.9014566,-0.4878745,-0.0226281 C01 [X(C10H11Br1O1)] 0.8223403 -1.3265978 0.0375267 @ 0.000047851 0.000065964 -0.000001758 -0.000178963 0.000050519 -0.000012747 0.000278401 -0.000241860 -0.000018638 -0.000102273 0.000038557 0.000023327 0.000247233 0.000017627 -0.000005408 0.000258702 0.000071854 -0.000014124 -0.000076274 0.000035894 0.000236958 -0.000086982 0.000008565 -0.000208866 -0.000363430 -0.000112294 0.000022034 -0.000147731 0.000144130 0.000003117 0.000161638 -0.000310310 0.000009221 0.000046476 0.000194514 -0.000015123 -0.000037898 -0.000023139 -0.000045665 -0.000046138 -0.000013013 0.000034283 -0.000032706 0.000040793 -0.000053326 -0.000011197 0.000042847 0.000001460 0.000032534 -0.000009600 -0.000078843 -0.000029096 0.000046307 0.000043843 0.000037063 -0.000005636 0.000075626 -0.000009933 0.000039086 -0.000005105 0.000047703 0.000021817 -0.000002082 -0.000031325 0.000012172 0.000001912 -0.000003654 -0.000114796 0.000009906 216.0103999999999 AuxInfo=1/0/N:7,8,11,9,12,4,5,10,6,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:23BrOCCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s3;s5;s1s6;s9;s10s11;s4;s4;s7;s7;s7;s8;s8;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000272004 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.0103999999999 0 1 AuxInfo=1/0/N:7,8,11,9,12,4,5,10,6,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:23BrOCCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s3;s5;s1s6;s9;s10s11;s4;s4;s7;s7;s7;s8;s8;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22472.inp" -scrdir="/scratch/" chk=000272004-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 000272004 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000432 0.000107 0.008236 0.002674 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.924578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 657.3492656768 143 327 143 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.0103999999999 AuxInfo=1/0/N:7,8,11,9,12,4,5,10,6,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:23BrOCCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s3;s5;s1s6;s9;s10s11;s4;s4;s7;s7;s7;s8;s8;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.240967 0.000000 4.769862 1.538196 0.000000 5.277908 2.472320 1.571396 0.000000 4.260225 2.354780 2.442814 1.520904 0.000000 2.925967 1.391137 2.368716 2.386637 1.417545 0.000000 5.452415 2.452175 1.535414 2.592214 3.528092 3.402732 0.000000 5.452272 2.452039 1.535515 2.591681 3.524863 3.400519 2.558407 0.000000 4.800226 3.661891 3.832229 2.662812 1.404017 2.447849 4.841439 4.837557 0.000000 1.953517 2.485333 3.739152 3.728255 2.455583 1.407047 4.658312 4.656316 2.846756 0.000000 4.262285 4.194619 4.799243 3.906281 2.432733 2.808664 5.792843 5.789112 1.419173 2.450914 0.000000 2.937350 3.744296 4.764824 4.320262 2.820525 2.431780 5.719570 5.716697 2.461998 1.413124 1.415197 0.000000 5.992339 3.232158 2.219227 1.105779 2.187080 3.148362 3.360655 2.595419 3.039185 4.421800 4.341699 4.898935 0.000000 5.988604 3.230328 2.219770 1.105850 2.186417 3.146252 2.596727 3.362856 3.038704 4.418838 4.340029 4.896209 1.783074 0.000000 6.531600 3.435454 2.180955 2.903490 4.145300 4.301637 1.105897 2.837745 5.384559 5.625520 6.492800 6.595237 3.434110 2.656131 0.000000 5.315309 2.705361 2.185008 2.795650 3.433693 3.341378 1.103980 3.513791 4.595031 4.457082 5.458678 5.403415 3.764312 2.533537 1.793962 0.000000 5.384910 2.667093 2.180902 3.543847 4.325051 3.875529 1.103405 2.796601 5.680651 4.986929 6.490039 6.201881 4.261060 3.683307 1.793683 1.789344 0.000000 6.531359 3.435332 2.180941 2.901780 4.141211 4.299131 2.838721 1.105886 5.379424 5.623132 6.487962 6.591618 2.650887 3.436997 2.670636 3.851609 3.180833 0.000000 5.386416 2.668103 2.181143 3.543670 4.323229 3.874793 2.795953 1.103419 5.678213 4.986528 6.487876 6.200642 3.682319 4.262812 3.178052 3.798092 2.580375 1.793861 0.000000 5.313404 2.703989 2.185028 2.795588 3.428185 3.336781 3.513678 1.103968 4.588379 4.452491 5.451812 5.397553 2.535500 3.766708 3.851350 4.349416 3.797867 1.793903 1.789220 0.000000 5.895721 4.532187 4.395153 2.969903 2.177718 3.445130 5.336505 5.332435 1.095496 3.942241 2.186712 3.453944 3.101664 3.102461 5.687810 5.094709 6.284309 5.682120 6.281498 5.088190 0.000000 5.108159 5.288991 5.843294 4.830098 3.427954 3.903151 6.815560 6.811585 2.184901 3.436681 1.094563 2.171050 5.166958 5.165496 7.465659 6.432778 7.549339 7.460377 7.546906 6.425610 2.521653 0.000000 3.035704 4.646399 5.786024 5.412128 3.914704 3.422071 6.697500 6.694816 3.454340 2.171371 2.183613 1.094179 5.978124 5.975069 7.614883 6.342765 7.099869 7.611452 7.098857 6.337102 4.359237 2.503680 0.000000 C10H11BrO 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 0 216.0103999999999 AuxInfo=1/0/N:7,8,11,9,12,4,5,10,6,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:23BrOCCC3C3CCC3C3C3C3HHHHHHHHHHH/rB:;s2;s3;s4;s2s5;s3;s3;s5;s1s6;s9;s10s11;s4;s4;s7;s7;s7;s8;s8;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9690494 0.4926680 0.3527687 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= 4371 NPrTT= 21798 LenC2= 4225 LenP2D= 14933. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 143 RedAO= T EigKep= 6.44D-04 NBF= 143 NBsUse= 143 1.00D-06 EigRej= -1.00D+00 NBFU= 143 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 142 142 142 142 142 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -475.430938139910 -475.497460995880 -0.066522855970 -475.635614492188 -0.138153496309 -475.635892464180 -0.000277971991 -475.647400339315 -0.011507875135 -475.647754321207 -0.000353981892 -475.647773011755 -0.000018690548 -475.647781526669 -0.000008514914 -475.647781728344 -0.000000201675 -475.647781762063 -0.000000033719 -475.647781766557 -0.000000004495 -475.647781767458 -0.000000000901 -475.647781767472 -0.000000000014 -475.647781767491 -0.000000000018 -475.647781767 14 4.643740226544e+02 -2.415842927484e+03 8.184718573858e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=54583771. IVT= 81895 IEndB= 81895 NGot= 402653184 MDV= 349562334 LenX= 349562334 LenY= 349541444 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652807 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=54508845. 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= 10296 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 70 vectors produced by pass 0 Test12= 5.97D-15 1.39D-09 XBig12= 2.74D+02 9.27D+00. AX will form 70 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.97D-15 1.39D-09 XBig12= 8.25D+01 2.41D+00. 69 vectors produced by pass 2 Test12= 5.97D-15 1.39D-09 XBig12= 6.18D-01 1.28D-01. 69 vectors produced by pass 3 Test12= 5.97D-15 1.39D-09 XBig12= 2.57D-04 1.94D-03. 43 vectors produced by pass 4 Test12= 5.97D-15 1.39D-09 XBig12= 3.87D-08 2.64D-05. 8 vectors produced by pass 5 Test12= 5.97D-15 1.39D-09 XBig12= 6.27D-12 3.25D-07. 2 vectors produced by pass 6 Test12= 5.97D-15 1.39D-09 XBig12= 1.12D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 330 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.922 -1.623 145.236 0.011 -0.003 69.944 268.278 -16.021 280.429 0.028 -0.017 103.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT890S 2018-03-15T04:46:51.000+01:00 -18.79039 -9.97852 -9.96781 -9.95607 -9.92233 -9.91859 -9.91685 -9.91421 -9.90985 -9.89587 -9.89585 -0.97333 -0.79258 -0.75549 -0.73547 -0.69924 -0.66283 -0.63476 -0.62857 -0.55031 -0.54268 -0.52020 -0.45621 -0.44042 -0.43160 -0.42623 -0.39521 -0.38557 -0.37300 -0.36994 -0.36075 -0.35437 -0.33629 -0.33383 -0.32179 -0.32055 -0.30678 -0.28938 -0.28098 -0.26977 -0.24454 -0.21590 -0.18967 -0.04548 -0.03937 -0.02993 0.04183 0.04863 0.05784 0.06153 0.08145 0.08942 0.09698 0.11060 0.11452 0.11517 0.12920 0.13784 0.14398 0.15568 0.16513 0.16889 0.17465 0.18442 0.19188 0.20174 0.22107 0.22435 0.23279 0.24291 0.25863 0.27621 0.27639 0.30368 0.30778 0.31411 0.31756 0.32961 0.33124 0.35301 0.35815 0.37254 0.38168 0.38594 0.39597 0.39674 0.40105 0.40720 0.41607 0.43160 0.44114 0.45303 0.45787 0.46167 0.47314 0.49966 0.50689 0.54808 0.56299 0.60120 0.61301 0.61557 0.62212 0.66212 0.71885 0.73864 0.76701 0.81825 0.85674 0.87882 0.91487 0.93527 0.94890 0.94988 0.99385 0.99914 1.04642 1.05023 1.06587 1.08690 1.12019 1.12203 1.14152 1.14848 1.18354 1.22123 1.26574 1.27282 1.40392 1.43650 1.82016 7.81416 22.28417 22.48955 22.53753 22.56365 22.62797 22.62980 22.63672 22.66739 22.69358 22.77896 41.58049 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O C C C C C C C C C C H H H H H H H H H H H 0.011982 -0.275037 0.349637 -0.591934 0.252564 0.349134 -0.718732 -0.718634 -0.389027 -0.393485 -0.242773 -0.201092 0.242859 0.242925 0.209001 0.234771 0.238558 0.208975 0.238503 0.234889 0.240689 0.230759 0.245468 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O C C C C C C C C C C 0.011982 -0.275037 0.349637 -0.106149 0.252564 0.349134 -0.036403 -0.036267 -0.148338 -0.393485 -0.012014 0.044377 0.00000 -1.38315369e+00 7.23811590e-01 -1.00629880e-03 1.54921883e+02 -1.62263325e+00 1.45236458e+02 1.12898700e-02 -2.66098719e-03 6.99437768e+01 -29.9696 -5.1321 -0.0005 -0.0005 0.0003 3.9231 7.7445 88.1194 117.0747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.0929 88.1186 117.0709 191.4427 216.8250 235.5023 253.7697 280.9200 306.3290 324.9802 326.6232 434.2276 481.1644 485.4068 510.3008 534.3827 580.8987 657.2886 712.4610 729.4919 762.1599 815.4527 855.5594 868.3476 889.0171 917.3040 939.9911 956.9991 965.3100 1004.7613 1051.2067 1094.7859 1114.0447 1143.3892 1176.5257 1213.6560 1236.1033 1251.9194 1277.5552 1282.6375 1379.8545 1388.2163 1394.9452 1441.1547 1443.4681 1452.9018 1464.1803 1464.3423 1471.5189 1485.0950 1582.3262 1609.8866 2985.0201 2987.8521 2992.5508 3042.1372 3081.7701 3087.6377 3096.4812 3101.8257 3135.9816 3152.9585 3172.3925 3.2109 3.9350 7.5371 3.4930 1.1213 3.8197 1.1290 5.1024 3.1767 2.8272 2.4444 2.6577 2.9726 4.4835 4.2543 3.7028 6.4270 6.1045 4.8499 7.4932 1.2476 3.8502 5.1377 5.2209 1.4007 1.6416 1.3593 1.3245 1.8502 1.3628 2.1230 2.8100 1.2870 1.6628 1.6759 1.4809 2.5178 2.2384 2.4896 2.3026 1.2477 4.0265 1.3192 2.9550 3.3174 1.0515 1.0979 1.0498 1.0728 1.0559 7.3595 8.3632 1.0356 1.0427 1.0530 1.1037 1.0992 1.0991 1.1011 1.1001 1.0875 1.0918 1.0987 0.0016 0.0180 0.0609 0.0754 0.0311 0.1248 0.0428 0.2372 0.1756 0.1759 0.1536 0.2953 0.4055 0.6224 0.6527 0.6230 1.2778 1.5539 1.4504 2.3494 0.4270 1.5085 2.2157 2.3194 0.6522 0.8139 0.7076 0.7147 1.0158 0.8106 1.3822 1.9843 0.9411 1.2808 1.3668 1.2852 2.2667 2.0670 2.3941 2.2320 1.3997 4.5718 1.5125 3.6160 4.0725 1.3078 1.3868 1.3263 1.3687 1.3720 10.8565 12.7706 5.4367 5.4846 5.5560 6.0181 6.1505 6.1735 6.2201 6.2360 6.3014 6.3950 6.5147 0.3374 1.8434 0.6649 0.3024 0.7072 5.2838 0.3324 0.8864 1.0930 1.9914 1.9837 1.8346 0.0945 0.0190 5.4651 0.0847 2.1484 11.8768 17.5441 14.3637 61.9394 10.6825 57.5565 45.9997 0.0005 1.1548 0.1350 0.9962 8.0081 0.0796 31.9164 85.5124 3.9382 25.0132 1.2259 25.3177 14.7350 8.4520 16.0169 109.4549 30.9714 13.9811 22.5572 77.9703 59.1502 2.2665 22.3872 4.3166 6.6665 9.7439 29.3585 16.9547 15.4318 8.1611 40.1838 14.1298 7.9495 41.2495 8.9440 34.8927 3.7315 10.3081 15.6968 35 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 0.03 0.00 0.00 0.05 0.13 0.14 -0.09 -0.13 -0.14 -0.09 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.11 0.13 -0.07 0.29 -0.13 0.07 0.29 0.13 0.12 -0.17 0.20 0.26 0.00 0.16 0.15 -0.20 -0.13 -0.12 -0.17 -0.16 -0.15 -0.20 -0.20 -0.26 0.01 0.00 0.00 -0.07 0.00 0.00 -0.21 0.00 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.22 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.13 -0.18 0.13 0.00 0.18 -0.13 0.00 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 -0.10 0.13 -0.08 0.25 -0.13 0.08 0.25 -0.19 0.14 0.17 -0.30 0.22 -0.02 -0.19 0.13 -0.15 0.19 -0.14 0.17 0.19 -0.13 -0.15 0.30 -0.22 -0.02 0.00 0.00 0.10 0.00 0.00 -0.07 0.00 0.00 -0.10 0.20 0.05 0.00 -0.17 -0.07 0.00 -0.17 0.04 0.00 -0.05 0.04 0.00 -0.02 -0.06 0.00 -0.07 -0.11 0.00 -0.25 0.10 0.00 -0.25 0.10 0.00 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