Gaussian 09 GINC-KIMIK2030 CBGUSER 000289883 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 175.98959999999994 0 1 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/CRV:1.3,2.3/rA:20BrCCCCCCC3C3HHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20593.inp" -scrdir="/scratch/" chk=000289883.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 7 8 8 9 4 4 5 7 10 4 6 8 11 12 6 13 14 15 16 9 17 18 9 19 20 1.9831 1.544 1.5513 1.5492 1.1071 1.5462 1.5529 1.5142 1.106 1.1035 1.5471 1.1033 1.1003 1.1006 1.1029 1.5062 1.1084 1.109 1.3393 1.0843 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 4 4 4 6 6 8 1 1 1 2 2 3 2 2 2 6 6 13 3 3 3 5 5 15 2 2 2 9 9 17 3 3 9 7 7 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 5 7 10 7 10 10 6 8 11 8 11 11 2 3 12 3 12 12 6 13 14 13 14 14 5 15 16 15 16 16 9 17 18 17 18 18 9 19 19 8 20 20 103.4455 106.8268 113.1861 111.3991 111.5682 110.1781 103.225 106.3654 113.3313 109.1118 112.3513 111.9291 111.3057 111.3334 105.0532 100.9177 114.4028 114.038 105.9674 110.3298 111.6522 110.7006 111.5127 106.74 105.2586 111.4893 110.4829 111.7909 111.0195 106.8707 112.5858 109.6295 109.6803 109.7151 109.268 105.7316 120.5052 116.3062 123.1752 122.5702 115.1335 122.2946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 5 5 5 10 10 10 6 6 6 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 6 6 11 11 2 2 2 13 13 13 14 14 14 2 2 17 17 18 18 3 3 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 1 3 12 1 3 12 1 3 12 6 13 14 6 13 14 6 13 14 9 17 18 9 17 18 9 17 18 1 2 12 1 2 12 1 2 12 5 15 16 5 15 16 5 15 16 9 19 9 19 9 19 3 15 16 3 15 16 3 15 16 8 20 8 20 8 20 7 20 7 20 75.0466 -43.1766 -166.0687 -167.2931 74.4837 -48.4084 -45.8557 -164.0789 73.029 25.7634 -94.1114 147.3621 -88.653 151.4722 32.9458 147.755 27.8802 -90.6463 -41.611 -164.041 80.2828 70.687 -51.743 -167.4192 -164.9346 72.6354 -43.0408 -73.8252 44.3779 167.5225 171.3688 -70.4281 52.7165 47.964 166.1671 -70.6883 -28.6604 -150.0549 91.2593 84.1545 -37.24 -155.9258 -151.1072 87.4983 -31.1875 35.8691 -145.4266 -74.8693 103.835 160.1458 -21.1499 1.8037 123.0014 -117.7601 121.4358 -117.3665 1.872 -119.8846 1.3131 120.5516 4.3156 -176.148 126.6974 -53.7662 -117.8114 61.725 -1.5247 178.9719 179.863 0.3596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2850 NPrTT= 13902 LenC2= 2839 LenP2D= 10703. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 1.56D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00803 0.01222 0.01500 0.01751 0.01849 0.02167 0.02957 0.03928 0.04190 0.04346 0.04640 0.04803 0.05002 0.05133 0.05266 0.05544 0.06701 0.06916 0.07244 0.07412 0.07882 0.08409 0.08921 0.09405 0.09991 0.10333 0.10964 0.13841 0.14540 0.15571 0.16186 0.17871 0.20938 0.23193 0.24805 0.25778 0.27040 0.27379 0.28325 0.30658 0.32083 0.32721 0.32761 0.32920 0.33059 0.33290 0.33356 0.33538 0.33656 0.33841 0.35190 0.35692 0.53410 RFO step: Lambda=-4.82858245D-07. 1 2 3 0.00158255 0.00000168 0.00000000 0.00000501 0.00000480 0.00000480 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.89066 2.91437 2.95547 2.95377 2.08413 2.91371 2.95321 2.89679 2.08320 2.07857 2.96761 2.08568 2.08692 2.08503 2.08611 2.87429 2.09584 2.09847 2.57127 2.07353 2.07576 1.80810 1.86149 1.96654 1.95617 1.95814 1.91000 1.79644 1.85030 1.97873 1.92059 1.97168 1.93780 1.94203 1.94655 1.78997 1.77437 2.01268 2.00437 1.85186 1.92514 1.93274 1.92501 1.95230 1.87749 1.81676 1.94237 1.92048 1.96051 1.93549 1.88816 1.94782 1.90265 1.92244 1.92444 1.91495 1.84898 2.11445 2.05835 2.11010 2.13138 2.05378 2.09801 1.34488 -0.72937 -2.90937 -2.87136 1.33756 -0.84243 -0.77536 -2.84962 1.25357 0.37731 -1.70758 2.49927 -1.62290 2.57540 0.49906 2.50318 0.41830 -1.65804 -0.77042 -2.90032 1.36112 1.19683 -0.93306 -2.95481 -2.90248 1.25082 -0.77094 -1.26364 0.80739 2.99294 3.00238 -1.20978 0.97577 0.87212 2.94315 -1.15449 -0.56579 -2.68137 1.50904 1.40025 -0.71532 -2.80809 -2.70629 1.46132 -0.63145 0.58603 -2.58075 -1.34497 1.77142 2.74221 -0.42457 0.11513 2.21856 -1.94943 2.20009 -1.97966 0.13553 -1.99426 0.10917 2.22437 0.11042 -3.03674 2.22771 -0.91945 -2.02543 1.11059 -0.01953 3.12777 -3.13518 0.01211 -0.00003 -0.00001 0.00002 0.00011 -0.00002 -0.00001 -0.00010 0.00018 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00008 0.00002 -0.00002 0.00003 -0.00009 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00004 0.00001 -0.00003 -0.00003 -0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00010 0.00011 0.00002 -0.00011 0.00009 -0.00002 -0.00004 0.00001 -0.00005 -0.00007 -0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00005 -0.00001 0.00005 0.00006 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00003 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00080 -0.00006 -0.00002 0.00027 -0.00001 0.00006 -0.00032 0.00005 0.00001 -0.00011 -0.00010 -0.00005 -0.00010 -0.00012 0.00001 -0.00021 -0.00005 -0.00003 -0.00022 -0.00015 -0.00014 -0.00019 0.00035 -0.00005 -0.00023 -0.00008 0.00019 -0.00014 0.00038 0.00001 -0.00025 -0.00012 0.00011 0.00016 0.00022 0.00026 -0.00009 -0.00038 -0.00018 -0.00001 0.00050 -0.00031 0.00029 -0.00028 -0.00016 -0.00002 0.00017 -0.00008 0.00001 0.00010 -0.00017 -0.00005 0.00030 -0.00002 -0.00010 0.00000 -0.00013 0.00009 -0.00018 0.00009 0.00001 -0.00015 0.00014 0.00000 -0.00028 0.00018 -0.00020 -0.00048 -0.00003 0.00023 -0.00004 0.00041 0.00010 -0.00051 -0.00043 -0.00009 -0.00070 -0.00062 -0.00011 -0.00071 -0.00063 -0.00019 -0.00024 -0.00024 -0.00033 -0.00038 -0.00039 -0.00046 -0.00051 -0.00051 0.00019 0.00042 -0.00017 0.00038 0.00061 0.00002 -0.00003 0.00020 -0.00039 -0.00032 -0.00041 -0.00025 -0.00006 -0.00015 0.00002 -0.00019 -0.00028 -0.00012 -0.00010 -0.00033 -0.00002 -0.00025 0.00024 0.00001 0.00015 0.00034 0.00020 0.00089 0.00108 0.00094 0.00070 0.00089 0.00075 0.00035 0.00034 0.00062 0.00062 0.00041 0.00041 -0.00024 -0.00024 0.00000 0.00000 -0.00087 0.00011 0.00040 0.00003 -0.00007 -0.00006 -0.00013 0.00048 -0.00006 0.00013 -0.00007 -0.00003 0.00024 0.00012 0.00026 0.00014 -0.00005 0.00015 -0.00011 0.00006 0.00012 -0.00001 -0.00017 0.00001 -0.00037 0.00020 0.00029 -0.00063 0.00042 -0.00014 0.00011 -0.00003 0.00024 -0.00043 -0.00035 0.00018 0.00020 0.00017 0.00016 -0.00015 0.00029 -0.00021 0.00035 0.00017 -0.00044 0.00011 0.00027 0.00003 0.00001 0.00032 -0.00069 -0.00002 -0.00008 0.00003 0.00020 0.00003 -0.00016 -0.00004 -0.00076 0.00080 0.00004 -0.00061 0.00056 0.00007 0.00055 0.00011 -0.00043 0.00005 -0.00039 -0.00017 0.00031 -0.00013 -0.00194 -0.00244 -0.00195 -0.00158 -0.00207 -0.00158 -0.00184 -0.00233 -0.00184 -0.00122 -0.00140 -0.00118 -0.00151 -0.00170 -0.00147 -0.00130 -0.00148 -0.00126 0.00142 0.00088 0.00133 0.00141 0.00087 0.00131 0.00090 0.00036 0.00080 -0.00200 -0.00222 -0.00155 -0.00179 -0.00200 -0.00133 -0.00141 -0.00162 -0.00096 -0.00076 -0.00048 -0.00029 0.00000 -0.00051 -0.00023 0.00244 0.00283 0.00218 0.00289 0.00328 0.00263 0.00269 0.00308 0.00243 0.00147 0.00145 0.00149 0.00147 0.00143 0.00141 -0.00040 -0.00038 -0.00068 -0.00066 -0.00007 0.00005 0.00038 0.00031 -0.00008 0.00000 -0.00045 0.00052 -0.00005 0.00002 -0.00017 -0.00008 0.00014 0.00000 0.00027 -0.00007 -0.00010 0.00012 -0.00033 -0.00009 -0.00002 -0.00019 0.00018 -0.00004 -0.00061 0.00012 0.00049 -0.00077 0.00080 -0.00012 -0.00014 -0.00014 0.00035 -0.00028 -0.00013 0.00043 0.00012 -0.00019 0.00000 -0.00014 0.00078 -0.00053 0.00064 -0.00012 -0.00059 0.00010 0.00043 -0.00005 0.00001 0.00042 -0.00086 -0.00007 0.00022 0.00000 0.00011 0.00002 -0.00029 0.00006 -0.00094 0.00088 0.00005 -0.00076 0.00071 0.00006 0.00027 0.00029 -0.00063 -0.00043 -0.00041 0.00006 0.00026 0.00029 -0.00184 -0.00294 -0.00237 -0.00167 -0.00277 -0.00220 -0.00194 -0.00305 -0.00247 -0.00141 -0.00165 -0.00143 -0.00184 -0.00208 -0.00186 -0.00175 -0.00199 -0.00177 0.00162 0.00131 0.00115 0.00179 0.00148 0.00133 0.00087 0.00056 0.00041 -0.00232 -0.00263 -0.00179 -0.00185 -0.00215 -0.00132 -0.00160 -0.00190 -0.00107 -0.00087 -0.00081 -0.00031 -0.00026 -0.00028 -0.00022 0.00259 0.00317 0.00238 0.00378 0.00437 0.00357 0.00339 0.00397 0.00318 0.00182 0.00179 0.00212 0.00209 0.00184 0.00182 -0.00065 -0.00062 -0.00069 -0.00066 3.89059 2.91442 2.95586 2.95407 2.08405 2.91370 2.95276 2.89731 2.08315 2.07859 2.96744 2.08560 2.08706 2.08503 2.08638 2.87421 2.09574 2.09859 2.57094 2.07344 2.07574 1.80790 1.86167 1.96650 1.95556 1.95826 1.91049 1.79567 1.85110 1.97862 1.92044 1.97154 1.93815 1.94175 1.94642 1.79040 1.77449 2.01249 2.00437 1.85172 1.92591 1.93222 1.92565 1.95218 1.87690 1.81686 1.94280 1.92043 1.96052 1.93591 1.88730 1.94775 1.90287 1.92245 1.92454 1.91497 1.84870 2.11451 2.05741 2.11099 2.13144 2.05302 2.09871 1.34495 -0.72911 -2.90908 -2.87200 1.33713 -0.84284 -0.77530 -2.84935 1.25386 0.37547 -1.71052 2.49690 -1.62456 2.57263 0.49687 2.50124 0.41525 -1.66052 -0.77183 -2.90196 1.35969 1.19499 -0.93513 -2.95667 -2.90423 1.24883 -0.77271 -1.26202 0.80870 2.99409 3.00417 -1.20829 0.97710 0.87300 2.94372 -1.15408 -0.56812 -2.68400 1.50725 1.39841 -0.71747 -2.80941 -2.70789 1.45941 -0.63252 0.58517 -2.58156 -1.34529 1.77117 2.74193 -0.42479 0.11771 2.22173 -1.94705 2.20387 -1.97529 0.13911 -1.99087 0.11315 2.22755 0.11223 -3.03495 2.22982 -0.91736 -2.02359 1.11241 -0.02018 3.12714 -3.13587 0.01146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000036 0.005775 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.016890e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 3 3 3 3 4 5 5 5 6 6 7 7 7 8 8 9 4 4 5 7 10 4 6 8 11 12 6 13 14 15 16 9 17 18 9 19 20 2.0588 1.5422 1.564 1.5631 1.1029 1.5419 1.5628 1.5329 1.1024 1.0999 1.5704 1.1037 1.1044 1.1034 1.1039 1.521 1.1091 1.1105 1.3607 1.0973 1.0984 -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 = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 4 4 4 5 5 7 4 4 4 6 6 8 1 1 1 2 2 3 2 2 2 6 6 13 3 3 3 5 5 15 2 2 2 9 9 17 3 3 9 7 7 8 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 5 7 10 7 10 10 6 8 11 8 11 11 2 3 12 3 12 12 6 13 14 13 14 14 5 15 16 15 16 16 9 17 18 17 18 18 9 19 19 8 20 20 103.5964 106.6556 112.6745 112.0802 112.1931 109.4351 102.9283 106.0145 113.3731 110.0415 112.9692 111.028 111.2702 111.5289 102.5579 101.6638 115.3183 114.8417 106.1039 110.3022 110.7381 110.2949 111.8583 107.5723 104.0928 111.2896 110.0355 112.329 110.8953 108.1834 111.6019 109.0138 110.1478 110.2621 109.7185 105.939 121.1493 117.9348 120.8999 122.1192 117.6732 120.2068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 5 5 5 10 10 10 6 6 6 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 6 6 11 11 2 2 2 13 13 13 14 14 14 2 2 17 17 18 18 3 3 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 1 3 12 1 3 12 1 3 12 6 13 14 6 13 14 6 13 14 9 17 18 9 17 18 9 17 18 1 2 12 1 2 12 1 2 12 5 15 16 5 15 16 5 15 16 9 19 9 19 9 19 3 15 16 3 15 16 3 15 16 8 20 8 20 8 20 7 20 7 77.0561 -41.79 -166.6946 -164.5171 76.6368 -48.2678 -44.425 -163.2711 71.8243 21.6181 -97.837 143.1974 -92.9852 147.5598 28.5942 143.4217 23.9667 -94.999 -44.1421 -166.1759 77.9863 68.5735 -53.4604 -169.2982 -166.2997 71.6664 -44.1714 -72.4011 46.2602 171.4826 172.0236 -69.3151 55.9074 49.969 168.6303 -66.1473 -32.4176 -153.6313 86.4618 80.2286 -40.9851 -160.892 -155.059 83.7273 -36.1796 33.5772 -147.8663 -77.0614 101.4952 157.1172 -24.3263 6.5962 127.1139 -111.6943 126.056 -113.4262 7.7656 -114.2625 6.2552 127.447 6.3263 -173.9926 127.6382 -52.6808 -116.0488 63.6323 -1.119 179.2079 -179.6327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.98959999999994 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/CRV:1.3,2.3/rA:20BrCCCCCCC3C3HHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.922620 0.000000 2.924785 2.383006 0.000000 1.983132 1.543971 1.546155 0.000000 3.338174 1.551327 2.463656 2.429883 0.000000 3.319839 2.473972 1.552923 2.429151 1.547083 0.000000 4.279940 1.549169 2.919185 2.483661 2.561302 3.264113 0.000000 4.253092 2.839836 1.514192 2.450037 3.141796 2.498822 2.496840 0.000000 4.739317 2.541795 2.479005 2.770064 3.153933 3.147097 1.506160 1.339328 0.000000 3.020329 1.107063 3.387761 2.226068 2.212436 3.397872 2.192868 3.909134 3.478796 0.000000 3.041696 3.391588 1.106044 2.229014 3.408121 2.222894 3.973602 2.183351 3.377654 4.307924 0.000000 2.507417 2.238141 2.235665 1.103469 3.435379 3.435515 2.687863 2.687006 2.867467 2.716846 2.700546 0.000000 3.202711 2.193867 3.228782 2.967953 1.103263 2.194844 3.467282 4.157064 4.221798 2.393812 4.005451 4.005763 0.000000 4.429273 2.208393 3.222879 3.354503 1.100333 2.202884 2.648364 3.490068 3.236031 2.778392 4.215462 4.255905 1.768399 0.000000 4.409035 3.256531 2.207949 3.364625 2.206555 1.100579 3.658270 2.602780 3.249153 4.232730 2.766303 4.269946 2.929343 2.359257 0.000000 3.144944 3.213882 2.196964 2.942319 2.198620 1.102911 4.256482 3.426532 4.205987 3.955960 2.423367 3.979626 2.332914 2.946835 1.769812 0.000000 5.100011 2.186792 3.733083 3.442423 2.737989 3.686639 1.108372 3.245878 2.150191 2.612979 4.827084 3.771498 3.584694 2.379079 3.882184 4.692549 0.000000 4.589836 2.187934 3.655907 2.892855 3.509180 4.243856 1.109025 3.193256 2.144960 2.427949 4.610910 2.697647 4.282455 3.665711 4.720764 5.175844 1.767761 0.000000 5.036932 3.918348 2.218908 3.380339 4.082525 3.169479 3.502146 1.084257 2.135106 4.989602 2.436101 3.504847 5.079367 4.364514 3.015612 3.968758 4.170757 4.126550 0.000000 5.801150 3.520994 3.489813 3.821093 4.109089 4.119511 2.200925 2.129416 1.087943 4.359095 4.291541 3.766082 5.188518 3.989416 4.029676 5.195267 2.515855 2.556894 2.513929 0.000000 2.3324804 0.7601774 0.7489788 -9.90087 -9.89114 -9.89044 -0.80758 -0.73283 -0.69693 -0.69017 -0.63209 -0.58468 -0.53452 -0.50301 -0.47229 -0.46173 -0.41107 -0.40449 -0.38713 -0.36858 -0.36073 -0.34466 -0.32352 -0.30894 -0.29774 -0.29087 -0.28201 -0.27398 -0.23524 -0.23320 -0.21448 -0.03403 -0.01815 0.03928 0.04357 0.06245 0.09765 0.10441 0.11268 0.11523 0.12230 0.12347 0.13063 0.14068 0.15608 0.16296 0.17860 0.18921 0.19783 0.21668 0.22437 0.24706 0.24987 0.25215 0.27667 0.28741 0.29227 0.30295 0.31990 0.32216 0.33035 0.34242 0.36916 0.38130 0.39845 0.41006 0.41055 0.43073 0.43762 0.44755 0.45068 0.45319 0.47126 0.47730 0.49094 0.49621 0.51346 0.54051 0.55820 0.57884 0.66889 0.69230 0.71344 0.77553 0.88055 0.92878 0.96025 0.98225 1.00565 1.03646 1.06907 1.07721 1.09582 1.12815 1.16657 1.17105 1.22050 1.22997 1.26565 1.32436 1.42970 1.48215 7.15010 22.38759 22.52586 22.59300 22.60596 22.64546 22.66038 22.68410 22.72601 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 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 -9.94825 -9.91237 -9.91224 -9.90508 -9.90225 -9.90087 -9.89114 -9.89044 -0.80758 -0.73283 -0.69693 -0.69017 -0.63209 -0.58468 -0.53452 -0.50301 -0.47229 -0.46173 -0.41107 -0.40449 -0.38713 -0.36858 -0.36073 -0.34466 -0.32352 -0.30894 -0.29774 -0.29087 -0.28201 -0.27398 -0.23524 -0.23320 -0.21448 -0.03403 -0.01815 0.03928 0.04357 0.06245 0.09765 0.10441 0.11268 0.11523 0.12230 0.12347 0.13063 0.14068 0.15608 0.16296 0.17860 0.18921 0.19783 0.21668 0.22437 0.24706 0.24987 0.25215 0.27667 0.28741 0.29227 0.30295 0.31990 0.32216 0.33035 0.34242 0.36916 0.38130 0.39845 0.41006 0.41055 0.43073 0.43762 0.44755 0.45068 0.45319 0.47126 0.47730 0.49094 0.49621 0.51346 0.54051 0.55820 0.57884 0.66889 0.69230 0.71344 0.77553 0.88055 0.92878 0.96025 0.98225 1.00565 1.03646 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4PZ 5PX 5PY 5PZ 2 C 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 H 1S 2S 11 H 1S 2S 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 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 H 1S|2S|11 H 1S|2S|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|20 H 1S|2S 1.21142 0.76809 0.95394 1.35493 1.35774 0.18027 0.55529 0.54583 0.01947 0.04102 0.03496 1.17436 0.81409 0.72654 0.56801 0.86122 0.90118 0.84582 0.07062 0.15786 0.00026 1.17433 0.81407 0.72852 0.58819 0.87159 0.88909 0.86504 0.07612 0.12108 0.03555 1.17455 0.81392 0.72454 0.78863 0.69697 0.89579 0.94286 0.13019 0.09997 0.30392 1.17429 0.81423 0.72460 0.61902 0.93265 0.85320 0.87686 0.23946 0.08791 0.13031 1.17432 0.81420 0.72675 0.61844 0.93361 0.86965 0.85249 0.26481 0.11916 0.09203 1.17427 0.81418 0.72688 0.64662 0.86240 0.89353 0.92029 0.08336 0.13515 0.22854 1.17442 0.81408 0.75379 0.49106 0.88357 0.94572 0.77263 0.01976 0.11622 0.24490 1.17441 0.81418 0.75224 0.49679 0.93189 0.90484 0.76648 0.11277 0.00817 0.23617 0.51546 0.22510 0.51487 0.22618 0.51297 0.16463 0.51575 0.23015 0.51750 0.26560 0.51663 0.25267 0.51661 0.22692 0.51139 0.26570 0.51170 0.26552 0.52069 0.24212 0.51950 0.26721 2.5342 0.1676 0.6500 2.6216 -68.6765 -61.1403 -64.6221 1.0966 -2.7537 0.2242 -3.8635 3.6727 0.1908 1.0966 -2.7537 0.2242 91.3905 -8.1111 20.5951 28.5098 -1.5169 12.1508 26.6197 -0.0022 4.7266 0.1285 -1091.4049 -391.4653 -394.9395 8.6249 -76.4882 0.0660 6.5800 -56.4062 -0.5651 -253.0124 -262.9212 -132.4218 4.0257 -22.2052 4.4460 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.98959999999994 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/CRV:1.3,2.3/rA:20BrCCCCCCC3C3HHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.986802 0.000000 2.991001 2.391078 0.000000 2.058848 1.542216 1.541868 0.000000 3.426896 1.563969 2.470533 2.440994 0.000000 3.351249 2.504924 1.562774 2.428544 1.570392 0.000000 4.353487 1.563067 2.962485 2.490671 2.593654 3.360830 0.000000 4.339158 2.839497 1.532914 2.455870 3.122904 2.536540 2.523006 0.000000 4.834127 2.550916 2.521711 2.786327 3.154685 3.229788 1.521007 1.360657 0.000000 3.048774 1.102872 3.384261 2.214974 2.228314 3.410493 2.192419 3.906136 3.484186 0.000000 3.110899 3.398616 1.102380 2.222885 3.434513 2.236532 3.997881 2.185815 3.398770 4.302894 0.000000 2.536428 2.244803 2.238791 1.099932 3.450621 3.444264 2.702483 2.721802 2.909698 2.708423 2.676438 0.000000 3.327688 2.204991 3.265331 3.012517 1.103694 2.210571 3.481914 4.158919 4.225061 2.401796 4.078891 4.045090 0.000000 4.521209 2.211054 3.194400 3.341257 1.104351 2.230941 2.646199 3.404482 3.166340 2.813851 4.204673 4.246313 1.781490 0.000000 4.437425 3.320097 2.216249 3.378181 2.236090 1.103350 3.815233 2.662565 3.383674 4.282595 2.754674 4.303343 2.929439 2.403342 0.000000 3.083967 3.196432 2.200681 2.892598 2.218418 1.103920 4.313906 3.471976 4.276792 3.905233 2.455378 3.926181 2.351108 3.006918 1.787793 0.000000 5.168178 2.191526 3.789819 3.448370 2.775244 3.809549 1.109071 3.283918 2.170691 2.597200 4.872190 3.782356 3.580374 2.401114 4.086116 4.784030 0.000000 4.633834 2.207266 3.679366 2.886037 3.546098 4.321313 1.110462 3.215361 2.164794 2.441497 4.604706 2.693728 4.305827 3.683634 4.861823 5.201379 1.771887 0.000000 5.160078 3.932591 2.264893 3.417857 4.069427 3.214312 3.527047 1.097263 2.142149 5.002087 2.479214 3.573101 5.092816 4.266852 3.057083 4.049024 4.202583 4.150299 0.000000 5.909163 3.558753 3.526542 3.852455 4.121682 4.202336 2.252092 2.135863 1.098445 4.402731 4.298170 3.830298 5.199458 3.928379 4.163971 5.273667 2.575852 2.631308 2.476837 0.000000 2.2966879 0.7343432 0.7205078 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= 113 113 113 113 113 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2850 NPrTT= 13902 LenC2= 2835 LenP2D= 10674. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 1.57D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 113 113 113 113 113 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -324.193942435991 -324.225787180480 -0.031844744489 -324.367418004550 -0.141630824071 -324.368156424380 -0.000738419830 -324.370963792714 -0.002807368334 -324.371142732445 -0.000178939732 -324.371176240790 -0.000033508344 -324.371177118450 -0.000000877661 -324.371177176990 -0.000000058539 -324.371177178080 -0.000000001091 -324.371177178192 -0.000000000112 -324.371177178205 -0.000000000013 -324.371177178 12 3.140054058994e+02 -1.627714663252e+03 5.489870606701e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21782145. IVT= 58253 IEndB= 58253 NGot= 939524096 MDV= 918719383 LenX= 918719383 LenY= 918706173 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.97025829e-01 6.59356832e-02 2.55749314e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018411954 0.000454970 -0.001413700 -0.002076639 0.004428309 0.000746880 -0.006255471 -0.001698174 -0.002425903 0.012991182 -0.000080402 -0.000249087 -0.002321468 0.006143959 0.004773145 -0.006108372 -0.010149186 0.006132203 0.000441199 0.008686626 -0.001315717 -0.007869495 -0.013938166 -0.002113222 0.010838322 0.013901695 -0.000302508 0.001267273 -0.002177723 -0.001375635 0.001621365 0.002302094 -0.000276944 -0.000926134 -0.000580462 0.001798890 -0.000879166 -0.000143697 -0.000330443 0.002583143 0.002119000 0.000525666 0.001931761 -0.001697491 -0.000228628 -0.001646141 -0.000229940 -0.000443678 -0.000517234 0.001015049 0.000465733 0.000906423 0.001067969 -0.000911518 0.007215979 -0.005929336 -0.001447902 0.007215426 -0.003495096 -0.001607629 0.018411954 0.005288782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -324.374680450172 -324.374698416791 -0.000017966618 -324.374697982340 0.000000434450 -324.374698624644 -0.000000642304 -324.374698636958 -0.000000012314 -324.374698641587 -0.000000004628 -324.374698641859 -0.000000000272 -324.374698641878 -0.000000000019 -324.374698642 8 3.137188682549e+02 -1.619282098150e+03 5.449288838642e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21781254. IVT= 58253 IEndB= 58253 NGot= 939524096 MDV= 918719383 LenX= 918719383 LenY= 918706173 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= 6441 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 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 -9.952953 -9.916713 -9.915590 -9.910052 -9.908576 -9.907689 -9.895183 -9.894426 -0.801980 -0.722711 -0.693784 -0.687792 -0.633087 -0.585299 -0.533621 -0.504973 -0.471101 -0.459872 -0.412006 -0.402838 -0.386177 -0.365139 -0.360692 -0.342845 -0.321833 -0.306972 -0.298044 -0.292542 -0.284310 -0.274609 -0.234693 -0.231966 -0.216556 -0.048565 -0.025838 0.040753 0.044562 0.059577 0.096729 0.102182 0.108486 0.113242 0.119288 0.120500 0.129623 0.135947 0.154089 0.161527 0.174609 0.187580 0.197223 0.215296 0.221694 0.240561 0.242334 0.247594 0.275550 0.283986 0.289767 0.302667 0.317887 0.321773 0.328522 0.333422 0.365126 0.378487 0.397191 0.401602 0.405703 0.428681 0.433326 0.438648 0.447701 0.451449 0.463404 0.468842 0.489981 0.495010 0.515418 0.536137 0.557672 0.584875 0.646702 0.684341 0.701716 0.770452 0.877406 0.925657 0.955554 0.980044 1.001191 1.030003 1.068818 1.075905 1.095398 1.121091 1.153298 1.166441 1.213463 1.231409 1.256621 1.318177 1.414648 1.476399 6.899441 22.381808 22.521382 22.585329 22.599517 22.642074 22.655107 22.673269 22.708273 15.958934 15.957824 15.958515 15.957484 15.956322 15.956997 15.958118 15.958157 1.246541 0.891977 1.292713 1.463417 1.348278 1.450138 1.363192 1.336861 1.090951 0.973313 1.125564 0.952055 1.129967 1.096143 1.187060 1.080150 1.216991 1.258233 1.272348 1.253109 1.192778 1.248014 0.814731 0.752491 1.160069 1.355888 1.368641 0.345097 0.313519 0.440047 1.061863 1.115560 1.131125 1.046458 1.166075 1.145769 1.206311 1.182646 1.286439 1.248949 1.230207 1.326687 1.180769 1.307675 1.331679 1.147393 1.468135 1.459856 1.452824 1.325442 1.284990 1.287240 1.317267 1.227725 1.516336 1.472206 1.472349 1.218252 1.407562 2.006261 1.613023 1.591415 2.448761 2.196199 2.122566 2.451297 1.932342 2.206734 1.643421 1.287288 1.527881 1.844974 1.994546 1.746035 2.795269 2.139402 1.564775 2.010598 3.030050 3.028980 2.946795 3.032990 3.089790 3.060665 2.982822 2.994167 2.824178 2.675530 2.629177 2.634159 2.705543 2.813931 2.720830 2.734460 2.846885 2.935254 3.246260 57.403277 57.405033 57.412063 57.409165 57.387169 57.395380 57.375248 57.381380 3.137188682549D+02 PT448S 2018-04-13T01:21:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br C C C C C C C C H H H H H H H H H H H -0.022976 -0.119955 -0.163594 -0.571344 -0.452521 -0.465447 -0.485222 -0.216158 -0.197948 0.259437 0.258958 0.322401 0.254099 0.216906 0.230704 0.256474 0.222915 0.222776 0.237199 0.213297 0.00000 -9.90769 -9.89518 -9.89443 -0.80198 -0.72271 -0.69378 -0.68779 -0.63309 -0.58530 -0.53362 -0.50497 -0.47110 -0.45987 -0.41201 -0.40284 -0.38618 -0.36514 -0.36069 -0.34284 -0.32183 -0.30697 -0.29804 -0.29254 -0.28431 -0.27461 -0.23469 -0.23197 -0.21656 -0.04857 -0.02584 0.04075 0.04456 0.05958 0.09673 0.10218 0.10849 0.11324 0.11929 0.12050 0.12962 0.13595 0.15409 0.16153 0.17461 0.18758 0.19722 0.21530 0.22169 0.24056 0.24233 0.24759 0.27555 0.28399 0.28977 0.30267 0.31789 0.32177 0.32852 0.33342 0.36513 0.37849 0.39719 0.40160 0.40570 0.42868 0.43333 0.43865 0.44770 0.45145 0.46340 0.46884 0.48998 0.49501 0.51542 0.53614 0.55767 0.58487 0.64670 0.68434 0.70172 0.77045 0.87741 0.92566 0.95555 0.98004 1.00119 1.03000 1.06882 1.07591 1.09540 1.12109 1.15330 1.16644 1.21346 1.23141 1.25662 1.31818 1.41465 1.47640 6.89944 22.38181 22.52138 22.58533 22.59952 22.64207 22.65511 22.67327 22.70827 1 2 3 4 5 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-1.03313 -0.32231 0.52537 -0.15983 -0.65351 -0.40691 0.49498 -2.54607 1.08574 2.04707 0.12645 -0.48366 -1.96142 0.31728 0.56516 0.36637 -0.42394 -0.15270 -0.01959 -0.31731 -0.49555 -0.63952 0.97413 -1.62416 1.53575 2.77051 -0.68443 1.58424 1.19595 -2.39879 -0.04724 -0.42486 -0.12528 -0.00442 0.05082 0.00425 0.05699 0.03188 -0.01898 -0.04399 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 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 H 1S 2S 11 H 1S 2S 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 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 H 1S|2S|11 H 1S|2S|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|20 H 1S|2S 1.21278 0.76553 0.95212 1.34950 1.35274 0.20520 0.56594 0.55863 0.01929 0.04179 0.03666 1.17438 0.81409 0.72690 0.57455 0.85656 0.90217 0.84381 0.06854 0.15222 0.00411 1.17435 0.81408 0.72896 0.59448 0.86134 0.89155 0.86580 0.06970 0.11823 0.04268 1.17462 0.81390 0.72965 0.77999 0.66539 0.89617 0.94466 0.16252 0.09174 0.28188 1.17432 0.81424 0.72421 0.63020 0.93128 0.84550 0.87137 0.22088 0.09458 0.13271 1.17435 0.81421 0.72675 0.62869 0.93188 0.86227 0.84706 0.25691 0.12059 0.09399 1.17430 0.81419 0.72653 0.65617 0.85491 0.88890 0.91995 0.08431 0.13928 0.22828 1.17447 0.81411 0.75362 0.50830 0.87442 0.93618 0.76513 0.02151 0.10925 0.25190 1.17446 0.81421 0.75272 0.51182 0.92503 0.89692 0.75695 0.10965 0.00402 0.24449 0.51651 0.22471 0.51556 0.22843 0.51391 0.16702 0.51517 0.23941 0.51549 0.26830 0.51507 0.26105 0.51510 0.22783 0.51082 0.26509 0.51073 0.26558 0.51504 0.25653 0.51456 0.27695 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br C C C C C C C C H H H H H H H H H H H -0.060178 -0.117316 -0.161175 -0.540506 -0.439301 -0.456683 -0.486832 -0.208899 -0.190255 0.258777 0.256008 0.319072 0.245422 0.216208 0.223875 0.257077 0.224091 0.223693 0.228431 0.208491 0.00000 1.10656762e+00 6.61090290e-02 2.62634808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8126 0.1680 0.6676 2.8956 -69.3800 -60.9850 -64.8553 1.0223 -3.0306 0.1814 -4.3066 4.0884 0.2182 1.0223 -3.0306 0.1814 97.5317 -7.9930 20.3142 29.9248 -2.1581 12.6171 27.4729 -0.0153 4.8798 0.0348 -1141.3369 -397.3696 -399.5917 4.8456 -81.3580 -2.3063 9.0774 -59.6764 2.0571 -261.1475 -272.4940 -133.8264 5.2466 -22.9219 3.7179 0 -324.3746986 8.93E-9 9.009E-5 -3.2018631,3.0396615,0.1622016,0.7600495,-2.2531767,0.1348944 C01 [X(C8H11Br1)] 1.1065676 0.066109 0.2626348 @ 0.000030043 -0.000005346 0.000038382 -0.000002197 0.000123485 -0.000099837 -0.000028118 -0.000078847 -0.000006566 -0.000245699 -0.000029905 0.000069559 -0.000122798 -0.000129666 -0.000037498 0.000063906 0.000184948 -0.000220061 0.000102202 -0.000029675 0.000078107 0.000344812 0.000149770 0.000031580 -0.000096112 -0.000202394 0.000011737 -0.000022501 -0.000037770 -0.000001262 -0.000022162 0.000023896 0.000020590 0.000069293 0.000000972 0.000014340 0.000037992 0.000029618 0.000053108 0.000021683 0.000048301 0.000011618 -0.000047071 -0.000041306 0.000040828 -0.000052078 -0.000084886 0.000026898 0.000019001 0.000010651 -0.000039458 0.000019088 0.000014906 -0.000025888 -0.000089293 -0.000040589 -0.000000752 0.000020009 0.000093838 0.000034573 175.98959999999994 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/CRV:1.3,2.3/rA:20BrCCCCCCC3C3HHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000289883 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H11Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 175.98959999999994 0 1 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/CRV:1.3,2.3/rA:20BrCCCCCCC3C3HHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20984.inp" -scrdir="/scratch/" chk=000289883-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000289883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 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 (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| 0.000321 0.000102 0.024813 0.010032 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.242220e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 436.2596281779 113 255 113 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.98959999999994 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/CRV:1.3,2.3/rA:20BrCCCCCCC3C3HHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.986802 0.000000 2.991001 2.391079 0.000000 2.058849 1.542216 1.541868 0.000000 3.426896 1.563969 2.470533 2.440994 0.000000 3.351249 2.504924 1.562774 2.428543 1.570392 0.000000 4.353487 1.563067 2.962485 2.490672 2.593654 3.360830 0.000000 4.339158 2.839498 1.532914 2.455871 3.122904 2.536540 2.523006 0.000000 4.834127 2.550916 2.521712 2.786327 3.154685 3.229788 1.521007 1.360658 0.000000 3.048774 1.102873 3.384262 2.214975 2.228315 3.410493 2.192419 3.906137 3.484187 0.000000 3.110898 3.398615 1.102379 2.222885 3.434512 2.236532 3.997881 2.185815 3.398770 4.302894 0.000000 2.536429 2.244803 2.238791 1.099932 3.450621 3.444264 2.702484 2.721803 2.909698 2.708423 2.676438 0.000000 3.327689 2.204991 3.265331 3.012518 1.103693 2.210570 3.481915 4.158920 4.225061 2.401797 4.078890 4.045090 0.000000 4.521210 2.211055 3.194401 3.341257 1.104352 2.230941 2.646200 3.404483 3.166340 2.813852 4.204673 4.246313 1.781490 0.000000 4.437425 3.320097 2.216249 3.378181 2.236090 1.103350 3.815233 2.662565 3.383674 4.282596 2.754673 4.303343 2.929438 2.403343 0.000000 3.083967 3.196432 2.200681 2.892598 2.218418 1.103920 4.313905 3.471976 4.276792 3.905234 2.455377 3.926181 2.351108 3.006919 1.787792 0.000000 5.168179 2.191526 3.789820 3.448370 2.775244 3.809549 1.109071 3.283919 2.170691 2.597201 4.872190 3.782356 3.580374 2.401115 4.086117 4.784030 0.000000 4.633834 2.207266 3.679366 2.886037 3.546098 4.321313 1.110462 3.215362 2.164794 2.441497 4.604706 2.693728 4.305827 3.683634 4.861823 5.201379 1.771886 0.000000 5.160078 3.932591 2.264893 3.417856 4.069427 3.214312 3.527046 1.097263 2.142149 5.002087 2.479214 3.573101 5.092816 4.266853 3.057083 4.049023 4.202583 4.150298 0.000000 5.909164 3.558753 3.526543 3.852455 4.121682 4.202336 2.252092 2.135864 1.098445 4.402731 4.298170 3.830299 5.199458 3.928379 4.163972 5.273667 2.575852 2.631308 2.476837 0.000000 C8H11Br 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 0 175.98959999999994 AuxInfo=1/0/N:9,8,7,6,5,3,2,4,1/CRV:1.3,2.3/rA:20BrCCCCCCC3C3HHHHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3;s7s8;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;; 2.2966879 0.7343431 0.7205077 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= 2850 NPrTT= 13902 LenC2= 2835 LenP2D= 10674. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 113 RedAO= T EigKep= 1.57D-03 NBF= 113 NBsUse= 113 1.00D-06 EigRej= -1.00D+00 NBFU= 113 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= 113 113 113 113 113 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -324.210111397998 -324.238981630714 -0.028870232716 -324.370280900682 -0.131299269967 -324.370945236780 -0.000664336099 -324.374430706991 -0.003485470211 -324.374635107893 -0.000204400902 -324.374673843630 -0.000038735737 -324.374674796011 -0.000000952381 -324.374674859947 -0.000000063936 -324.374674861360 -0.000000001413 -324.374674861539 -0.000000000179 -324.374674861549 -0.000000000011 -324.374674861557 -0.000000000007 -324.374674862 13 3.137191139565e+02 -1.619282382318e+03 5.449289653216e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21781442. IVT= 58441 IEndB= 58441 NGot= 939524096 MDV= 918719195 LenX= 918719195 LenY= 918705985 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523779 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21780892. 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= 6441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.19D-15 1.59D-09 XBig12= 1.58D+02 6.20D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.19D-15 1.59D-09 XBig12= 2.62D+01 1.63D+00. 60 vectors produced by pass 2 Test12= 4.19D-15 1.59D-09 XBig12= 1.06D-01 3.54D-02. 60 vectors produced by pass 3 Test12= 4.19D-15 1.59D-09 XBig12= 1.99D-05 4.01D-04. 30 vectors produced by pass 4 Test12= 4.19D-15 1.59D-09 XBig12= 1.30D-09 3.99D-06. 3 vectors produced by pass 5 Test12= 4.19D-15 1.59D-09 XBig12= 6.96D-14 2.64D-08. 1 vectors produced by pass 6 Test12= 4.19D-15 1.59D-09 XBig12= 8.75D-17 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.664 6.387 85.892 5.580 -2.365 74.806 203.158 21.497 153.346 11.220 -7.565 118.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT590.800S 2018-04-13T01:24:38.000+02:00 -9.95296 -9.91671 -9.91558 -9.91005 -9.90857 -9.90768 -9.89518 -9.89441 -0.80198 -0.72271 -0.69379 -0.68779 -0.63309 -0.58530 -0.53362 -0.50497 -0.47110 -0.45986 -0.41201 -0.40283 -0.38618 -0.36514 -0.36069 -0.34284 -0.32183 -0.30697 -0.29804 -0.29254 -0.28431 -0.27461 -0.23469 -0.23196 -0.21656 -0.04857 -0.02584 0.04076 0.04457 0.05960 0.09673 0.10219 0.10850 0.11328 0.11930 0.12050 0.12962 0.13595 0.15409 0.16153 0.17461 0.18758 0.19723 0.21530 0.22170 0.24056 0.24234 0.24759 0.27557 0.28399 0.28976 0.30266 0.31790 0.32178 0.32853 0.33343 0.36513 0.37851 0.39723 0.40160 0.40571 0.42872 0.43335 0.43867 0.44771 0.45145 0.46342 0.46886 0.48999 0.49504 0.51541 0.53614 0.55767 0.58488 0.64670 0.68440 0.70173 0.77047 0.87742 0.92567 0.95556 0.98004 1.00118 1.03004 1.06883 1.07592 1.09539 1.12110 1.15330 1.16644 1.21346 1.23140 1.25665 1.31818 1.41467 1.47639 6.89943 22.38181 22.52139 22.58534 22.59952 22.64208 22.65511 22.67328 22.70828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br C C C C C C C C H H H H H H H H H H H -0.060112 -0.117191 -0.160850 -0.540831 -0.439003 -0.456856 -0.486856 -0.208951 -0.190363 0.258763 0.255962 0.319114 0.245360 0.216103 0.223861 0.257111 0.224078 0.223699 0.228441 0.208521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br C C C C C C C C -0.060112 0.141572 0.095111 -0.221717 0.022460 0.024116 -0.039079 0.019490 0.018158 0.00000 -1.13555997e+00 -6.55421289e-02 6.34721249e-02 1.20664248e+02 6.38672280e+00 8.58916171e+01 5.58038287e+00 -2.36521257e+00 7.48063229e+01 -12.8615 -6.0527 -0.0001 0.0004 0.0007 13.6256 127.6884 143.6455 184.3664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 127.4962 143.5243 184.3633 219.3069 295.3212 341.2778 445.8196 484.7467 610.4611 679.3511 709.7690 737.3345 781.8691 814.1794 841.1740 877.2461 892.3268 921.7245 951.1923 960.5695 972.6190 1021.5976 1037.1521 1064.0641 1074.3017 1135.8898 1154.4455 1177.3805 1179.9443 1190.6566 1224.0371 1228.6570 1262.1306 1280.5538 1296.7322 1299.5873 1321.1071 1338.2246 1365.5350 1455.1308 1462.2891 1477.6113 1653.8722 2957.2009 3002.5224 3009.6046 3021.6046 3053.3514 3061.6588 3066.6493 3089.1970 3101.2547 3105.2237 3137.9800 2.6679 2.9591 3.8559 6.1040 2.5229 2.3909 2.2619 3.3676 5.9540 1.6663 4.3838 2.0765 2.1612 2.3717 3.5123 2.2724 2.8037 2.0526 2.1293 1.5975 1.7887 2.0496 1.9864 1.5696 1.9037 1.2037 1.1249 1.0886 1.1721 1.3299 1.2690 1.5155 1.3847 1.5722 1.3743 1.5966 1.5049 1.4295 1.6029 1.0864 1.0836 1.0901 6.4270 1.0607 1.0978 1.0602 1.0626 1.0894 1.0874 1.1014 1.1048 1.0901 1.0853 1.1005 0.0256 0.0359 0.0772 0.1730 0.1296 0.1641 0.2649 0.4662 1.3073 0.4531 1.3012 0.6651 0.7784 0.9263 1.4643 1.0303 1.3153 1.0275 1.1351 0.8685 0.9969 1.2603 1.2589 1.0471 1.2945 0.9151 0.8833 0.8891 0.9615 1.1108 1.1202 1.3479 1.2996 1.5190 1.3615 1.5887 1.5475 1.5083 1.7610 1.3553 1.3651 1.4023 10.3576 5.4650 5.8311 5.6578 5.7159 5.9838 6.0055 6.1025 6.2118 6.1773 6.1658 6.3849 0.2420 0.2507 0.3289 4.3524 2.9470 0.4316 4.0549 1.8303 26.5315 28.2840 15.5835 43.3797 3.0002 6.1183 20.4135 8.8028 2.0508 1.8694 3.0352 4.6017 5.2466 3.5456 2.3365 2.3600 1.7273 0.8346 6.9770 4.2783 10.7547 10.4813 2.7737 6.6949 2.6417 6.9502 3.3782 14.1582 2.7737 5.4855 1.5543 3.9417 14.2269 12.1915 5.0832 45.8244 16.5012 28.7223 52.3620 33.5928 8.2933 5.8011 46.1618 9.1324 8.5811 46.3196 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.02 0.05 0.02 -0.05 -0.07 0.00 -0.04 -0.06 -0.01 -0.04 -0.08 0.26 -0.08 -0.03 0.00 -0.06 -0.04 -0.08 0.07 0.07 0.01 0.00 -0.08 -0.04 0.05 0.00 -0.03 -0.10 -0.16 0.02 -0.03 -0.03 0.03 -0.03 -0.08 0.48 -0.05 -0.27 0.42 -0.16 0.25 -0.10 -0.20 -0.02 -0.07 0.10 -0.06 -0.04 0.22 0.16 -0.23 0.00 0.15 0.05 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