Gaussian 09 GINC-KIMIK2029 CBGUSER 000275852 EM64L-G09RevD.01 19-Mar-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 212.0216999999999 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:21BrCCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s2;s3;s4;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15256.inp" -scrdir="/scratch/" chk=000275852.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 000275852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 3 4 5 5 6 7 7 8 9 9 10 10 11 11 12 4 4 5 7 13 4 6 8 14 15 6 9 10 8 16 17 11 18 12 19 12 20 21 1.958 1.576 1.5294 1.5386 1.0913 1.576 1.5294 1.5386 1.0913 1.1011 1.4383 1.3749 1.3749 1.3462 1.0705 1.0705 1.4158 1.0866 1.4158 1.0866 1.3893 1.0891 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 5 2 2 8 3 3 7 5 5 11 6 6 12 9 9 12 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 13 7 13 13 6 8 14 8 14 14 2 3 15 3 15 15 6 9 9 5 10 10 8 16 16 7 17 17 11 18 18 12 19 19 12 20 20 11 21 21 97.4739 99.5662 117.3331 104.8833 117.5855 116.8341 97.4739 99.5662 117.3332 104.8834 117.5856 116.834 113.6675 113.6675 106.3096 93.6999 114.752 114.752 106.3547 132.5967 121.0486 106.3547 132.5968 121.0485 108.0467 121.676 130.2769 108.0468 121.6759 130.277 117.7424 121.9364 120.3211 117.7424 121.9365 120.321 121.2091 118.8217 119.9692 121.209 118.8217 119.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 4 4 7 7 13 13 4 4 5 5 13 13 6 6 6 8 8 8 14 14 14 4 4 8 8 14 14 4 4 6 6 14 14 2 2 9 9 2 2 6 6 3 3 5 5 2 2 16 16 5 5 18 18 6 6 19 19 9 9 20 20 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 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 1 3 15 1 3 15 1 3 15 6 9 6 9 6 9 8 16 8 16 8 16 1 2 15 1 2 15 1 2 15 5 10 5 10 5 10 7 17 7 17 7 17 3 10 3 10 11 18 11 18 12 19 12 19 3 17 3 17 12 20 12 20 11 21 11 21 10 21 10 21 174.151 56.2756 -63.1852 67.6032 -50.2722 -169.7329 -59.44 -177.3154 63.2239 -36.3565 143.6777 65.666 -114.2998 -162.5871 17.4471 33.5871 -146.61 -66.8572 112.9458 160.9663 -19.2308 -174.151 -56.2756 63.1851 -67.6031 50.2723 169.7329 59.4399 177.3153 -63.224 36.3565 -143.6777 -65.6659 114.2998 162.5872 -17.447 -33.5872 146.61 66.857 -112.9458 -160.9664 19.2308 -0.0001 -179.9706 179.9706 0.0 179.9023 0.0451 -0.0594 -179.9166 -179.9022 -0.045 0.0594 179.9166 0.0001 179.7802 -179.7801 0.0 0.0595 -179.8879 179.9191 -0.0283 -0.0595 179.8879 -179.9192 0.0282 0.0 -179.9467 179.9468 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 4005 NPrTT= 20164 LenC2= 3917 LenP2D= 14280. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 7.28D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00957 0.01092 0.01144 0.01331 0.01572 0.01976 0.02007 0.02054 0.02070 0.02133 0.02158 0.02217 0.02253 0.03729 0.04193 0.04348 0.04761 0.05468 0.06169 0.07820 0.09498 0.09526 0.12872 0.12927 0.14784 0.15933 0.15934 0.16000 0.16000 0.16001 0.16588 0.18551 0.21883 0.22001 0.22664 0.23494 0.24597 0.26132 0.27672 0.27982 0.29787 0.33622 0.33752 0.34663 0.34860 0.34919 0.34970 0.35214 0.35303 0.36715 0.37164 0.40769 0.42443 0.45481 0.48301 0.49214 0.50903 RFO step: Lambda=-3.45339864D-07. 1 2 0.00049335 0.00000023 0.00000148 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 3.83971 2.97058 2.92518 2.92536 2.07407 2.97058 2.92518 2.92535 2.07407 2.08060 2.69703 2.64823 2.64823 2.57056 2.06228 2.06228 2.68834 2.07037 2.68834 2.07037 2.67269 2.07082 2.07082 1.67312 1.74735 2.04924 1.85785 2.03731 2.04373 1.67312 1.74735 2.04924 1.85785 2.03731 2.04373 2.01002 2.01002 1.81078 1.64361 1.99926 1.99926 1.85744 2.31261 2.11313 1.85744 2.31261 2.11313 1.88004 2.16395 2.23786 1.88004 2.16395 2.23786 2.06055 2.11924 2.10339 2.06055 2.11924 2.10339 2.10943 2.08784 2.08592 2.10943 2.08784 2.08592 3.11530 1.01471 -1.06966 1.23201 -0.86857 -2.95294 -0.99958 -3.10017 1.09865 -0.64714 2.49063 1.13973 -2.00567 -2.82433 0.31345 0.57721 -2.61609 -1.15513 1.93475 2.81245 -0.38085 -3.11530 -1.01471 1.06966 -1.23201 0.86857 2.95294 0.99958 3.10017 -1.09865 0.64714 -2.49063 -1.13973 2.00568 2.82433 -0.31345 -0.57721 2.61609 1.15513 -1.93475 -2.81245 0.38085 0.00000 3.13831 -3.13831 0.00000 3.13291 -0.00759 -0.01296 3.12973 -3.13291 0.00759 0.01296 -3.12973 0.00000 3.08702 -3.08702 0.00000 0.01293 -3.13002 -3.12975 0.01049 -0.01293 3.13002 3.12975 -0.01049 0.00000 3.14024 -3.14024 0.00000 -0.00002 0.00005 -0.00003 0.00004 0.00000 0.00005 -0.00003 0.00004 0.00000 0.00002 0.00011 -0.00012 -0.00012 -0.00003 -0.00004 -0.00004 0.00008 -0.00001 0.00008 -0.00001 -0.00009 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00005 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00002 0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00007 0.00002 0.00002 0.00008 0.00003 -0.00003 0.00002 -0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00007 -0.00002 -0.00002 -0.00008 -0.00003 0.00003 -0.00002 0.00002 0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 -0.00012 0.00010 -0.00004 0.00004 -0.00012 0.00010 -0.00004 0.00006 -0.00006 -0.00005 -0.00005 -0.00015 -0.00002 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 -0.00002 -0.00003 0.00041 -0.00011 -0.00017 0.00004 -0.00010 -0.00003 0.00041 -0.00011 -0.00017 0.00004 -0.00010 0.00020 0.00020 -0.00005 -0.00026 -0.00004 -0.00004 -0.00006 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00006 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00039 0.00025 0.00045 0.00050 0.00036 0.00056 0.00037 0.00022 0.00043 -0.00021 -0.00018 0.00019 0.00021 -0.00008 -0.00005 -0.00012 0.00002 -0.00019 -0.00005 0.00000 0.00014 -0.00039 -0.00025 -0.00045 -0.00050 -0.00036 -0.00056 -0.00037 -0.00022 -0.00043 0.00021 0.00019 -0.00019 -0.00021 0.00008 0.00005 0.00012 -0.00002 0.00019 0.00005 0.00000 -0.00014 0.00000 0.00002 -0.00002 0.00000 0.00013 -0.00007 0.00016 -0.00004 -0.00013 0.00007 -0.00016 0.00004 0.00000 0.00015 -0.00015 0.00000 -0.00015 -0.00008 0.00004 0.00011 0.00015 0.00008 -0.00004 -0.00011 0.00000 0.00007 -0.00007 0.00000 0.00003 0.00012 0.00021 -0.00015 0.00001 0.00012 0.00021 -0.00015 0.00001 -0.00007 0.00044 -0.00018 -0.00018 0.00005 -0.00016 -0.00016 0.00021 -0.00004 0.00021 -0.00004 -0.00014 -0.00001 -0.00001 -0.00065 0.00026 0.00013 0.00002 -0.00036 0.00048 -0.00065 0.00026 0.00013 0.00002 -0.00036 0.00048 -0.00045 -0.00045 0.00021 0.00026 0.00020 0.00020 0.00002 -0.00006 0.00003 0.00002 -0.00006 0.00004 0.00013 0.00000 -0.00011 0.00013 0.00000 -0.00011 -0.00011 -0.00006 0.00017 -0.00011 -0.00006 0.00017 0.00007 0.00015 -0.00023 0.00007 0.00015 -0.00023 0.00020 0.00073 0.00028 0.00027 0.00080 0.00036 -0.00064 -0.00011 -0.00056 -0.00024 -0.00007 -0.00017 0.00000 0.00022 0.00039 -0.00050 -0.00004 0.00010 0.00056 0.00018 0.00063 -0.00020 -0.00073 -0.00028 -0.00028 -0.00080 -0.00036 0.00064 0.00011 0.00056 0.00024 0.00007 0.00017 0.00000 -0.00022 -0.00039 0.00051 0.00005 -0.00010 -0.00056 -0.00017 -0.00063 0.00000 0.00015 -0.00015 0.00000 -0.00011 0.00017 0.00008 0.00037 0.00011 -0.00017 -0.00008 -0.00037 0.00000 0.00049 -0.00049 0.00000 -0.00008 -0.00018 -0.00036 -0.00046 0.00008 0.00018 0.00037 0.00046 0.00000 -0.00010 0.00010 0.00000 -0.00003 0.00016 0.00008 -0.00006 -0.00003 0.00016 0.00008 -0.00006 -0.00003 -0.00001 0.00038 -0.00023 -0.00023 -0.00010 -0.00017 -0.00017 0.00016 -0.00006 0.00016 -0.00006 -0.00019 -0.00003 -0.00003 -0.00068 0.00067 0.00002 -0.00015 -0.00032 0.00039 -0.00068 0.00067 0.00002 -0.00015 -0.00032 0.00039 -0.00025 -0.00025 0.00015 -0.00001 0.00016 0.00016 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00006 0.00002 -0.00005 0.00006 0.00002 -0.00005 -0.00011 -0.00002 0.00013 -0.00011 -0.00002 0.00013 0.00007 0.00010 -0.00017 0.00007 0.00010 -0.00017 0.00059 0.00097 0.00073 0.00078 0.00116 0.00092 -0.00027 0.00011 -0.00013 -0.00045 -0.00025 0.00001 0.00021 0.00014 0.00034 -0.00062 -0.00003 -0.00008 0.00052 0.00018 0.00078 -0.00059 -0.00097 -0.00073 -0.00078 -0.00116 -0.00092 0.00027 -0.00011 0.00013 0.00045 0.00025 -0.00001 -0.00021 -0.00014 -0.00034 0.00063 0.00003 0.00009 -0.00051 -0.00018 -0.00078 0.00000 0.00017 -0.00017 0.00000 0.00002 0.00011 0.00024 0.00033 -0.00002 -0.00010 -0.00024 -0.00033 0.00000 0.00064 -0.00064 0.00000 -0.00024 -0.00026 -0.00033 -0.00035 0.00024 0.00026 0.00033 0.00035 0.00000 -0.00002 0.00002 0.00000 3.83969 2.97073 2.92526 2.92530 2.07404 2.97073 2.92526 2.92530 2.07404 2.08058 2.69741 2.64800 2.64800 2.57046 2.06211 2.06211 2.68850 2.07031 2.68850 2.07031 2.67250 2.07080 2.07080 1.67243 1.74802 2.04926 1.85770 2.03699 2.04412 1.67243 1.74802 2.04926 1.85770 2.03699 2.04412 2.00977 2.00977 1.81094 1.64360 1.99942 1.99942 1.85741 2.31261 2.11317 1.85741 2.31261 2.11317 1.88010 2.16396 2.23781 1.88010 2.16396 2.23781 2.06045 2.11922 2.10352 2.06045 2.11922 2.10352 2.10950 2.08794 2.08575 2.10950 2.08794 2.08575 3.11588 1.01568 -1.06893 1.23279 -0.86741 -2.95202 -0.99985 -3.10005 1.09852 -0.64759 2.49038 1.13975 -2.00546 -2.82418 0.31379 0.57659 -2.61611 -1.15522 1.93527 2.81262 -0.38008 -3.11588 -1.01568 1.06893 -1.23279 0.86741 2.95202 0.99985 3.10005 -1.09852 0.64759 -2.49038 -1.13975 2.00546 2.82418 -0.31379 -0.57659 2.61611 1.15522 -1.93527 -2.81262 0.38008 0.00000 3.13848 -3.13848 0.00000 3.13293 -0.00748 -0.01272 3.13006 -3.13293 0.00748 0.01272 -3.13006 0.00000 3.08765 -3.08765 0.00000 0.01269 -3.13028 -3.13007 0.01015 -0.01269 3.13028 3.13007 -0.01015 0.00000 3.14022 -3.14022 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000032 0.002844 0.000493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.431593e-07 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 1 2 2 2 2 3 3 3 3 4 5 5 6 7 7 8 9 9 10 10 11 11 12 4 4 5 7 13 4 6 8 14 15 6 9 10 8 16 17 11 18 12 19 12 20 21 2.0319 1.572 1.5479 1.548 1.0976 1.572 1.5479 1.548 1.0976 1.101 1.4272 1.4014 1.4014 1.3603 1.0913 1.0913 1.4226 1.0956 1.4226 1.0956 1.4143 1.0958 1.0958 -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 = -0.0001|-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 = 0.0|-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 6 3 3 5 2 2 8 3 3 7 5 5 11 6 6 12 9 9 12 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 13 7 13 13 6 8 14 8 14 14 2 3 15 3 15 15 6 9 9 5 10 10 8 16 16 7 17 17 11 18 18 12 19 19 12 20 20 11 21 21 95.8625 100.1156 117.4129 106.4468 116.7294 117.097 95.8625 100.1156 117.4129 106.4468 116.7294 117.097 115.1657 115.1657 103.7503 94.1718 114.5491 114.5491 106.4237 132.5026 121.0733 106.4237 132.5026 121.0733 107.7183 123.985 128.2197 107.7183 123.985 128.2197 118.0611 121.4237 120.5152 118.0611 121.4237 120.5152 120.8613 119.6243 119.5144 120.8613 119.6242 119.5144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 4 4 7 7 13 13 4 4 5 5 13 13 6 6 6 8 8 8 14 14 14 4 4 8 8 14 14 4 4 6 6 14 14 2 2 9 9 2 2 6 6 3 3 5 5 2 2 16 16 5 5 18 18 6 6 19 19 9 9 20 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 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 1 3 15 1 3 15 1 3 15 6 9 6 9 6 9 8 16 8 16 8 16 1 2 15 1 2 15 1 2 15 5 10 5 10 5 10 7 17 7 17 7 17 3 10 3 10 11 18 11 18 12 19 12 19 3 17 3 17 12 20 12 20 11 21 11 21 10 21 10 178.4933 58.1386 -61.2868 70.5892 -49.7655 -169.191 -57.2717 -177.6264 62.9481 -37.0785 142.7028 65.3019 -114.9167 -161.822 17.9594 33.0718 -149.8908 -66.1843 110.8531 161.1413 -21.8213 -178.4933 -58.1386 61.2868 -70.5892 49.7656 169.191 57.2718 177.6265 -62.9481 37.0785 -142.7028 -65.302 114.9167 161.8219 -17.9594 -33.0719 149.8908 66.1842 -110.8531 -161.1414 21.8213 0.0 179.8118 -179.8118 0.0 179.5026 -0.4348 -0.7423 179.3203 -179.5026 0.4348 0.7423 -179.3202 0.0 176.873 -176.873 0.0 0.7406 -179.3367 -179.3214 0.6013 -0.7407 179.3367 179.3213 -0.6013 0.0 179.9227 -179.9227 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.0216999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:21BrCCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s2;s3;s4;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.965642 0.000000 2.965642 2.299542 0.000000 1.958037 1.575967 1.575967 0.000000 4.181407 1.529362 2.376190 2.334446 0.000000 4.181406 2.376190 1.529361 2.334446 1.438258 0.000000 3.208877 1.538633 2.337327 2.378448 2.432107 2.802029 0.000000 3.208876 2.337327 1.538633 2.378448 2.802030 2.432108 1.346227 0.000000 5.453904 2.660027 3.693836 3.621660 1.374913 2.449244 3.553331 4.058533 0.000000 5.453904 3.693836 2.660026 3.621659 2.449243 1.374912 4.058532 3.553331 2.856519 0.000000 6.490127 3.883060 4.274686 4.557406 2.388944 2.775833 4.610880 4.809424 1.415777 2.443978 0.000000 6.490127 4.274687 3.883061 4.557407 2.775833 2.388945 4.809424 4.610882 2.443978 1.415779 1.389314 0.000000 3.253482 1.091298 3.347548 2.292158 2.252911 3.367435 2.252610 3.307181 2.980787 4.618011 4.352203 4.999253 0.000000 3.253482 3.347548 1.091298 2.292159 3.367435 2.252910 3.307181 2.252609 4.618012 2.980787 4.999253 4.352204 4.355279 0.000000 2.501443 2.269177 2.269178 1.101090 2.632595 2.632594 3.397640 3.397639 3.694283 3.694282 4.508629 4.508630 2.740086 2.740087 0.000000 3.861356 2.289821 3.394390 3.345387 3.206654 3.769563 1.070520 2.195840 4.090234 4.952713 5.207256 5.559574 2.613173 4.326685 4.344777 0.000000 3.861355 3.394391 2.289821 3.345386 3.769564 3.206655 2.195841 1.070521 4.952715 4.090235 5.559575 5.207258 4.326686 2.613171 4.344777 2.730373 0.000000 5.848534 2.991745 4.529435 4.184561 2.156731 3.447466 3.943549 4.724643 1.086556 3.942980 2.176754 3.424271 2.921446 5.517169 4.246297 4.261442 5.647296 0.000000 5.848535 4.529436 2.991746 4.184562 3.447466 2.156732 4.724644 3.943551 3.942980 1.086556 3.424271 2.176754 5.517169 2.921447 4.246297 5.647296 4.261445 5.029369 0.000000 7.487641 4.800586 5.361201 5.570694 3.372546 3.864866 5.548063 5.840902 2.162680 3.428394 1.089084 2.151271 5.120228 6.083292 5.462023 6.037832 6.574163 2.489405 4.319354 0.000000 7.487641 5.361201 4.800586 5.570694 3.864865 3.372546 5.840900 5.548063 3.428393 2.162680 2.151271 1.089083 6.083291 5.120228 5.462023 6.574161 6.037834 4.319353 2.489404 2.477384 0.000000 2.0110952 0.3925026 0.3812172 -9.90750 -9.90748 -9.90638 -9.90600 -9.90575 -9.90517 -0.84449 -0.77589 -0.73441 -0.69929 -0.68244 -0.64861 -0.63339 -0.55472 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.96246 -9.92860 -9.92859 -9.91578 -9.91555 -9.90750 -9.90748 -9.90638 -9.90600 -9.90575 -9.90517 -0.84449 -0.77589 -0.73441 -0.69929 -0.68244 -0.64861 -0.63339 -0.55472 -0.53461 -0.52219 -0.48582 -0.47774 -0.46482 -0.41083 -0.40876 -0.38680 -0.38359 -0.37978 -0.35760 -0.34107 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-0.00651 -0.00484 0.00227 -0.00473 0.04373 -0.00986 0.01603 0.02589 0.01270 -0.01344 0.00887 0.05681 -0.00566 0.01692 0.04695 0.00918 0.00819 0.08215 0.02084 0.00171 -0.10335 -0.04224 -0.02710 -0.02221 0.08056 0.04920 -0.02967 -0.00210 -0.03550 0.01176 -0.11341 0.03696 -0.00498 -0.06983 -0.03385 -0.08305 -0.02759 -0.02829 -0.00828 -0.01994 0.03121 0.02585 -0.00524 0.05608 0.02594 -0.02621 0.00303 0.02016 -0.02045 -0.02773 0.00584 0.00714 0.01904 -0.10061 -0.04106 -0.06466 -0.12753 -0.00809 -0.07826 -0.01123 0.07834 0.02607 0.09645 0.04747 -0.00125 -0.13180 0.19298 -0.02278 0.02766 0.04430 0.09636 -0.00831 -0.05794 -0.98725 -0.06419 -0.36524 0.05810 0.67463 -0.13668 -0.35781 -0.10740 0.50342 -0.67010 0.03024 0.01679 -0.00970 -0.00742 0.00841 -0.00706 0.00297 0.00054 -0.00138 0.00142 0.00174 -0.01254 0.00032 -0.00051 0.00106 -0.00123 0.00074 0.00166 0.00098 0.00236 -0.00031 0.00027 -0.00050 -0.00398 0.00206 0.00167 0.00088 -0.01020 -0.00583 -0.00548 -0.00354 0.00124 -0.01274 0.01065 0.01001 0.04912 0.04643 0.03228 0.09852 -0.05458 0.01064 -0.07355 -0.07411 -0.07231 0.06182 -0.02094 -0.12853 0.04036 0.01898 0.02077 -0.01435 0.01030 -0.01389 -0.01102 -0.02027 -0.03768 -0.01258 -0.05073 -0.01723 -0.04803 0.47443 -0.02813 0.19855 -0.00110 0.22180 -0.22065 -0.04881 0.76857 0.12435 -0.10435 0.71623 -0.15377 0.34863 0.46564 0.15201 0.05821 -0.46571 -0.58708 -0.34392 -0.19560 0.53682 0.41398 -0.62247 0.43509 -0.56253 -0.01938 -0.08046 0.56214 0.06773 -1.45257 -0.78064 -2.17460 -0.10292 -0.70399 -0.20216 0.07030 -0.08620 0.70173 -0.24791 0.88828 0.82099 0.19106 -0.03400 0.48003 -0.73127 -0.59608 0.03369 0.53431 0.57634 -0.90576 -1.24938 -1.48033 -0.98936 2.22384 -1.53662 0.33144 1.19482 0.34195 1.00167 -0.37829 -0.83583 0.70785 -0.33429 0.18481 0.01195 -0.25075 -0.06545 0.55626 0.86615 2.81080 0.28991 0.80886 -0.25853 -2.64633 0.50479 1.21249 0.98559 -1.41929 2.18346 -0.14174 -0.05530 0.04842 0.05424 -0.08627 0.06706 -0.05832 0.04201 -0.02673 -0.03680 -0.05887 0.02396 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 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 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 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 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 1.21171 0.76760 0.94675 1.35535 1.36698 0.17208 0.54735 0.53487 0.02020 0.03632 0.03054 1.17433 0.81397 0.72426 0.67175 0.85965 0.91914 0.84927 0.10189 0.25308 0.03790 1.17433 0.81397 0.72426 0.67175 0.85965 0.91915 0.84926 0.10189 0.25309 0.03789 1.17466 0.81381 0.73304 0.78069 0.72425 0.84192 0.94312 0.10857 0.12271 0.27525 1.17437 0.81384 0.75352 0.36577 0.90765 0.91459 0.77663 -0.11598 -0.19021 0.21386 1.17437 0.81384 0.75352 0.36577 0.90765 0.91459 0.77664 -0.11599 -0.19021 0.21386 1.17444 0.81410 0.75480 0.50411 0.78037 0.93384 0.87660 0.20998 0.02843 0.11481 1.17444 0.81410 0.75480 0.50411 0.78037 0.93384 0.87661 0.20998 0.02842 0.11482 1.17433 0.81404 0.74908 0.56302 0.92231 0.94895 0.77117 0.08117 0.21819 0.24468 1.17433 0.81404 0.74908 0.56302 0.92231 0.94895 0.77117 0.08117 0.21819 0.24468 1.17439 0.81414 0.75546 0.51473 0.93179 0.92579 0.76152 0.11534 -0.00721 0.24528 1.17439 0.81414 0.75546 0.51473 0.93179 0.92579 0.76152 0.11535 -0.00721 0.24528 0.51825 0.19738 0.51825 0.19738 0.51242 0.16843 0.52107 0.22338 0.52107 0.22338 0.51987 0.22651 0.51987 0.22651 0.51905 0.25127 0.51905 0.25127 -2.1078 0.0000 -0.6230 2.1980 -84.1212 -70.7608 -81.0808 0.0002 -4.1595 0.0004 -5.4670 7.8935 -2.4265 0.0002 -4.1595 0.0004 -152.0195 0.0005 -34.0253 -37.7234 0.0005 -20.7101 -25.3771 -0.0001 -12.9674 -0.0005 -2337.7086 -446.8968 -386.5491 0.0078 -135.6746 0.0078 0.0002 -124.0729 -0.0019 -457.3059 -494.7086 -148.4044 0.0015 -44.9088 0.0024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.0216999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:21BrCCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s2;s3;s4;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052228 0.000000 3.052227 2.302530 0.000000 2.031888 1.571961 1.571961 0.000000 4.259598 1.547940 2.383758 2.316087 0.000000 4.259598 2.383757 1.547940 2.316088 1.427205 0.000000 3.342798 1.548031 2.351274 2.392125 2.479797 2.844432 0.000000 3.342797 2.351274 1.548031 2.392124 2.844433 2.479797 1.360281 0.000000 5.541532 2.700221 3.729374 3.624061 1.401384 2.462802 3.628623 4.132324 0.000000 5.541533 3.729374 2.700222 3.624061 2.462802 1.401384 4.132323 3.628624 2.873811 0.000000 6.583571 3.931360 4.325751 4.569318 2.421431 2.807466 4.697419 4.897921 1.422606 2.467450 0.000000 6.583571 4.325751 3.931361 4.569318 2.807465 2.421431 4.897920 4.697419 2.467450 1.422606 1.414326 0.000000 3.323420 1.097550 3.356025 2.294415 2.264735 3.370990 2.269105 3.330321 3.005334 4.646061 4.384606 5.040145 0.000000 3.323420 3.356025 1.097550 2.294415 3.370990 2.264735 3.330321 2.269105 4.646061 3.005334 5.040145 4.384606 4.368363 0.000000 2.530665 2.263054 2.263054 1.101003 2.584089 2.584090 3.408760 3.408760 3.654894 3.654894 4.475271 4.475271 2.736686 2.736686 0.000000 4.048419 2.340088 3.423055 3.400224 3.274162 3.819522 1.091312 2.208658 4.182695 5.028394 5.300925 5.650974 2.682680 4.363228 4.398123 0.000000 4.048417 3.423055 2.340088 3.400224 3.819523 3.274162 2.208658 1.091312 5.028396 4.182695 5.650976 5.300926 4.363228 2.682680 4.398122 2.710623 0.000000 5.924331 3.025460 4.562385 4.183816 2.182919 3.463192 4.012397 4.794678 1.095591 3.969346 2.192471 3.459806 2.937195 5.545464 4.207182 4.355447 5.718286 0.000000 5.924332 4.562384 3.025460 4.183816 3.463192 2.182919 4.794677 4.012397 3.969346 1.095591 3.459806 2.192471 5.545463 2.937195 4.207182 5.718285 4.355448 5.064838 0.000000 7.586668 4.860751 5.419362 5.592412 3.416933 3.903195 5.644438 5.937363 2.183083 3.454450 1.095832 2.174447 5.165922 6.130383 5.438966 6.142442 6.670081 2.520626 4.357226 0.000000 7.586668 5.419362 4.860751 5.592412 3.903195 3.416934 5.937362 5.644439 3.454450 2.183083 2.174447 1.095832 6.130382 5.165923 5.438966 6.670080 6.142443 4.357226 2.520626 2.494031 0.000000 1.9050533 0.3782814 0.3708281 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= 138 138 138 138 138 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4005 NPrTT= 20164 LenC2= 3911 LenP2D= 14223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 7.92D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 138 138 138 138 138 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -437.159152098253 -437.211527850344 -0.052375752091 -437.307701527614 -0.096173677270 -437.307416840589 0.000284687025 -437.310969076754 -0.003552236164 -437.311706779962 -0.000737703209 -437.311728273094 -0.000021493132 -437.311729209483 -0.000000936388 -437.311729244300 -0.000000034817 -437.311729247612 -0.000000003312 -437.311729247923 -0.000000000311 -437.311729247950 -0.000000000027 -437.311729247951 -0.000000000001 -437.311729248 13 4.266409162303e+02 -2.265251707498e+03 7.735087003485e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 939524096 MDV= 892104559 LenX= 892104559 LenY= 892084797 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.29277972e-01 1.29156692e-05 -2.45116630e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.021109514 -0.000000329 0.006210801 0.001225025 -0.004057495 0.001250723 0.001225800 0.004057539 0.001250968 -0.016653784 0.000000132 -0.003520079 0.011869310 -0.014452025 0.004089124 0.011869322 0.014451929 0.004089889 0.001255718 0.006399559 0.004671825 0.001255347 -0.006400247 0.004671205 -0.009260702 0.007538322 0.000239559 -0.009262290 -0.007538366 0.000239038 -0.006345941 0.013032854 -0.000262015 -0.006344104 -0.013032695 -0.000262943 0.000399293 0.003870392 0.001439181 0.000399223 -0.003870536 0.001439004 -0.000914626 -0.000000003 -0.000188874 0.003568615 0.006825234 -0.013208866 0.003568468 -0.006823985 -0.013209180 0.000158968 0.006064684 0.000499068 0.000159082 -0.006064599 0.000498594 -0.004640766 0.001447367 0.000031527 -0.004641471 -0.001447732 0.000031452 0.021109514 0.006905900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -437.317502054719 -437.317509067178 -0.000007012458 -437.317508702554 0.000000364624 -437.317509203373 -0.000000500819 -437.317509215383 -0.000000012010 -437.317509218345 -0.000000002962 -437.317509218412 -0.000000000067 -437.317509218427 -0.000000000015 -437.317509218 8 4.261581812561e+02 -2.251251463575e+03 7.667643648023e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791468. IVT= 78223 IEndB= 78223 NGot= 939524096 MDV= 892104559 LenX= 892104559 LenY= 892084797 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.966941 -9.933894 -9.933889 -9.922051 -9.921791 -9.914920 -9.914905 -9.913623 -9.913322 -9.910824 -9.910318 -0.841001 -0.770393 -0.723606 -0.695363 -0.683228 -0.646990 -0.634547 -0.555083 -0.533335 -0.521397 -0.484256 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-0.05053 -0.02188 -0.04685 0.49924 -0.01666 0.00564 0.19903 0.20315 0.25076 -0.09728 0.72350 0.19578 0.08606 0.71713 0.05174 0.33228 0.49681 0.20875 -0.09578 -0.44672 -0.56758 -0.59205 0.15588 0.42966 0.28830 -0.57777 0.38709 -0.59097 -0.08289 -0.02280 0.97788 1.44964 -0.37996 -0.60887 -1.82278 0.02379 0.73483 -0.30783 -0.06989 0.07330 -0.33233 0.72838 -0.67575 0.72189 -0.04312 0.10452 0.52388 0.70992 -0.79024 -0.20519 -0.52866 -1.07975 -0.47266 -0.92495 2.09567 0.42277 1.47336 -1.89094 0.30887 1.27898 0.52133 0.37253 -0.86000 -0.81348 -0.76011 0.23882 0.10193 0.05970 0.03372 -0.32287 0.49858 0.86862 2.66448 0.58190 0.99190 -0.19800 -2.59031 0.30678 1.23179 0.97132 -1.49869 -2.10070 -0.15899 -0.05675 0.04759 0.05049 -0.08327 0.05942 -0.05053 0.03344 0.04436 -0.06195 0.03833 -0.02716 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 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 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 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 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 1.21324 0.76660 0.95197 1.35113 1.35244 0.20206 0.55877 0.54134 0.01956 0.03719 0.03223 1.17435 0.81399 0.72429 0.67828 0.85004 0.91882 0.84692 0.08967 0.25079 0.04185 1.17435 0.81399 0.72429 0.67828 0.85004 0.91882 0.84691 0.08967 0.25080 0.04184 1.17473 0.81378 0.73656 0.78087 0.69905 0.84119 0.93925 0.15000 0.11310 0.23837 1.17439 0.81387 0.75195 0.39855 0.89615 0.91344 0.77366 -0.10383 -0.18990 0.21550 1.17439 0.81387 0.75195 0.39855 0.89615 0.91344 0.77366 -0.10383 -0.18990 0.21550 1.17447 0.81413 0.75473 0.51755 0.77359 0.92487 0.87141 0.21148 0.02402 0.11183 1.17447 0.81413 0.75473 0.51755 0.77359 0.92487 0.87142 0.21148 0.02401 0.11184 1.17437 0.81407 0.74954 0.57008 0.91127 0.94243 0.76570 0.07448 0.20973 0.24798 1.17437 0.81407 0.74954 0.57008 0.91127 0.94244 0.76570 0.07448 0.20973 0.24798 1.17442 0.81417 0.75557 0.52811 0.92776 0.91592 0.75586 0.11008 -0.00378 0.24859 1.17442 0.81417 0.75557 0.52811 0.92776 0.91592 0.75586 0.11008 -0.00378 0.24859 0.51528 0.20759 0.51528 0.20759 0.51176 0.17371 0.51208 0.24336 0.51208 0.24336 0.51559 0.23700 0.51559 0.23700 0.51564 0.25676 0.51564 0.25676 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br C C C C C C C C C C C H H H H H H H H H -0.026527 -0.388999 -0.388999 -0.486901 0.356207 0.356207 -0.178089 -0.178089 -0.459659 -0.459659 -0.226702 -0.226702 0.277131 0.277131 0.314531 0.244559 0.244559 0.247408 0.247408 0.227593 0.227593 0.00000 -1.01523716e+00 1.58867216e-05 -3.20898578e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5805 0.0000 -0.8156 2.7063 -85.0403 -70.8901 -81.3632 0.0002 -4.9282 0.0004 -5.9425 8.2078 -2.2653 0.0002 -4.9282 0.0004 -162.5447 0.0007 -42.4701 -39.2840 0.0006 -23.3601 -26.2771 0.0000 -14.6799 -0.0005 -2406.2107 -450.4346 -424.5882 0.0084 -154.2741 0.0086 0.0009 -147.1913 -0.0014 -468.8360 -512.3292 -155.9054 0.0017 -52.0505 0.0028 0 -437.3175092 8.426E-9 7.865E-5 -4.4180725,6.1022618,-1.6841893,0.0001614,-3.6640273,0.0002984 C01 [X(C11H9Br1)] -1.0152372 0.0000159 -0.3208986 @ -0.000021961 -0.000000005 -0.000004967 0.000163804 0.000032663 -0.000116649 0.000163855 -0.000032658 -0.000116650 -0.000163371 -0.000000002 0.000222949 -0.000086643 0.000185203 0.000059785 -0.000086636 -0.000185228 0.000059850 -0.000054044 -0.000042080 -0.000090362 -0.000054209 0.000042108 -0.000090454 0.000170317 0.000016720 -0.000018826 0.000170351 -0.000016723 -0.000018805 -0.000060720 -0.000136791 -0.000003519 -0.000060748 0.000136789 -0.000003506 -0.000036067 -0.000002750 0.000027110 -0.000036072 0.000002746 0.000027106 -0.000017981 0.000000004 0.000013810 0.000002818 -0.000020100 0.000039138 0.000002809 0.000020109 0.000039125 0.000002160 -0.000006259 -0.000011982 0.000002153 0.000006256 -0.000011999 0.000000088 -0.000010541 -0.000000572 0.000000096 0.000010539 -0.000000583 212.0216999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:21BrCCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s2;s3;s4;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000275852 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H9Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.0216999999999 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:21BrCCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s2;s3;s4;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1579.inp" -scrdir="/scratch/" chk=000275852-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 000275852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000236 0.000085 0.008989 0.002241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.123002e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 621.0114052968 139 319 139 41 41 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 21 21 21 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 0 212.0216999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:21BrCCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s2;s3;s4;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052228 0.000000 3.052227 2.302530 0.000000 2.031888 1.571961 1.571961 0.000000 4.259598 1.547939 2.383758 2.316087 0.000000 4.259599 2.383757 1.547940 2.316088 1.427205 0.000000 3.342798 1.548031 2.351273 2.392124 2.479797 2.844432 0.000000 3.342798 2.351274 1.548030 2.392125 2.844433 2.479798 1.360281 0.000000 5.541533 2.700222 3.729375 3.624062 1.401384 2.462802 3.628624 4.132324 0.000000 5.541533 3.729374 2.700222 3.624062 2.462802 1.401384 4.132324 3.628624 2.873811 0.000000 6.583571 3.931360 4.325751 4.569317 2.421431 2.807465 4.697418 4.897920 1.422605 2.467449 0.000000 6.583571 4.325751 3.931361 4.569318 2.807466 2.421431 4.897920 4.697419 2.467450 1.422606 1.414325 0.000000 3.323420 1.097550 3.356024 2.294414 2.264734 3.370990 2.269104 3.330321 3.005334 4.646060 4.384606 5.040144 0.000000 3.323419 3.356025 1.097550 2.294415 3.370990 2.264735 3.330320 2.269105 4.646061 3.005335 5.040144 4.384607 4.368362 0.000000 2.530666 2.263055 2.263055 1.101004 2.584089 2.584090 3.408760 3.408760 3.654894 3.654894 4.475270 4.475271 2.736687 2.736686 0.000000 4.048419 2.340088 3.423054 3.400224 3.274162 3.819523 1.091313 2.208659 4.182695 5.028395 5.300925 5.650975 2.682679 4.363228 4.398123 0.000000 4.048417 3.423055 2.340087 3.400224 3.819523 3.274163 2.208659 1.091312 5.028396 4.182696 5.650975 5.300927 4.363227 2.682679 4.398122 2.710624 0.000000 5.924332 3.025460 4.562385 4.183816 2.182919 3.463192 4.012397 4.794678 1.095590 3.969346 2.192471 3.459806 2.937195 5.545464 4.207182 4.355448 5.718287 0.000000 5.924332 4.562384 3.025460 4.183816 3.463191 2.182918 4.794677 4.012396 3.969346 1.095590 3.459806 2.192471 5.545463 2.937195 4.207182 5.718285 4.355448 5.064838 0.000000 7.586669 4.860751 5.419363 5.592413 3.416934 3.903195 5.644439 5.937363 2.183083 3.454450 1.095833 2.174447 5.165922 6.130383 5.438966 6.142442 6.670082 2.520626 4.357226 0.000000 7.586668 5.419362 4.860752 5.592412 3.903195 3.416933 5.937362 5.644438 3.454450 2.183082 2.174447 1.095832 6.130382 5.165923 5.438966 6.670080 6.142443 4.357226 2.520625 2.494032 0.000000 C11H9Br 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 0 212.0216999999999 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3/rA:21BrCCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1s2s3;s2;s3s5;s2;s3s7;s5;s6;s9;s10s11;s2;s3;s4;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9050536 0.3782813 0.3708280 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= 4005 NPrTT= 20164 LenC2= 3911 LenP2D= 14223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 7.92D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 138 138 138 138 138 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -437.178585262672 -437.224468536916 -0.045883274245 -437.312485455680 -0.088016918763 -437.312400827230 0.000084628450 -437.316589502118 -0.004188674888 -437.317490160634 -0.000900658516 -437.317516778911 -0.000026618277 -437.317518185603 -0.000001406692 -437.317518241174 -0.000000055571 -437.317518245695 -0.000000004521 -437.317518246122 -0.000000000427 -437.317518246174 -0.000000000052 -437.317518246165 0.000000000009 -437.317518246 13 4.261581546832e+02 -2.251251405723e+03 7.667643274964e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791696. IVT= 78451 IEndB= 78451 NGot= 402653184 MDV= 355233419 LenX= 355233419 LenY= 355213657 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652831 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48719666. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 6.09D-15 1.52D-09 XBig12= 3.24D+02 8.23D+00. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.09D-15 1.52D-09 XBig12= 6.78D+01 1.84D+00. 63 vectors produced by pass 2 Test12= 6.09D-15 1.52D-09 XBig12= 4.82D-01 1.88D-01. 63 vectors produced by pass 3 Test12= 6.09D-15 1.52D-09 XBig12= 2.32D-04 2.21D-03. 48 vectors produced by pass 4 Test12= 6.09D-15 1.52D-09 XBig12= 4.18D-08 2.22D-05. 5 vectors produced by pass 5 Test12= 6.09D-15 1.52D-09 XBig12= 3.11D-12 1.74D-07. 2 vectors produced by pass 6 Test12= 6.09D-15 1.52D-09 XBig12= 9.51D-16 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.239 0.001 113.744 13.153 -0.001 78.168 312.391 0.000 251.781 31.530 0.000 122.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT798.500S 2018-03-19T22:43:49.000+01:00 -9.96695 -9.93390 -9.93390 -9.92204 -9.92178 -9.91491 -9.91490 -9.91362 -9.91332 -9.91083 -9.91032 -0.84101 -0.77039 -0.72361 -0.69536 -0.68322 -0.64699 -0.63455 -0.55508 -0.53333 -0.52140 -0.48426 -0.47552 -0.46426 -0.41001 -0.40910 -0.38429 -0.38085 -0.37639 -0.35543 -0.34166 -0.33081 -0.32225 -0.31664 -0.30510 -0.29995 -0.23958 -0.23811 -0.23176 -0.22921 -0.20794 -0.05773 -0.05654 -0.02758 -0.02173 0.04606 0.04724 0.06022 0.08085 0.08955 0.10641 0.10773 0.11605 0.12267 0.12691 0.13010 0.13853 0.14571 0.16371 0.17726 0.18720 0.19118 0.20482 0.21870 0.22500 0.24753 0.25940 0.26065 0.26728 0.27533 0.28071 0.30653 0.31147 0.32227 0.34076 0.34471 0.35578 0.35604 0.35896 0.36998 0.38295 0.39367 0.40381 0.41600 0.41803 0.42877 0.42993 0.43657 0.45060 0.45725 0.47145 0.47661 0.49640 0.50097 0.51093 0.54995 0.56296 0.56528 0.59370 0.61483 0.61532 0.61944 0.64957 0.66133 0.69887 0.74724 0.79659 0.80433 0.90969 0.91061 0.93952 0.95514 0.97735 1.00312 1.00317 1.06043 1.06548 1.12435 1.15256 1.17475 1.17737 1.20626 1.24287 1.28234 1.37285 1.40842 1.46915 6.89504 22.30180 22.45913 22.52641 22.54506 22.57085 22.63979 22.64369 22.65850 22.69091 22.69175 22.78201 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 Br C C C C C C C C C C C H H H H H H H H H -0.026551 -0.388957 -0.388957 -0.486870 0.356293 0.356293 -0.178110 -0.178111 -0.459719 -0.459719 -0.226741 -0.226742 0.277102 0.277101 0.314527 0.244593 0.244594 0.247385 0.247385 0.227601 0.227601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br C C C C C C C C C C C -0.026551 -0.111856 -0.111855 -0.172343 0.356293 0.356293 0.066483 0.066483 -0.212334 -0.212334 0.000860 0.000859 0.00000 -1.05472574e+00 1.09871800e-06 1.46335082e-01 1.81239257e+02 1.41834645e-03 1.13744166e+02 1.31530258e+01 -1.03937626e-03 7.81682729e+01 -4.7728 0.0000 0.0004 0.0007 7.9311 13.4857 87.1362 131.4074 180.8116 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 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 87.1362 131.4070 180.8085 196.7872 254.7623 352.6229 366.7725 447.0202 466.0304 546.4054 555.3744 614.3886 695.8511 714.8131 749.3419 761.0334 776.6333 785.9377 824.1151 850.8249 876.2928 895.2083 895.3444 920.0308 945.0493 953.1125 986.9302 990.8975 1013.4726 1073.5746 1079.3502 1130.3402 1140.7645 1158.1512 1168.5512 1185.3900 1187.9252 1223.0254 1236.6296 1238.4738 1287.4397 1295.9930 1396.7732 1445.0298 1445.3016 1585.4012 1600.2144 1614.4998 3097.7364 3116.2977 3122.3843 3125.1606 3133.7809 3145.5659 3162.6332 3181.3470 3213.1345 6.1637 5.4479 5.9361 3.6176 7.4454 3.6824 3.1732 3.7469 3.6860 3.2890 3.7007 4.8273 2.2791 2.8441 5.4825 3.2808 1.6006 4.3402 3.0188 2.9547 1.7279 1.6189 2.7938 1.7873 1.7865 2.1451 1.3748 2.1943 2.3002 1.2121 2.2048 1.8032 1.6147 1.6307 1.1428 1.4679 1.7505 1.3255 1.3545 1.3043 1.5411 1.4915 6.6457 2.3600 2.4741 5.9671 6.7705 7.4479 1.0878 1.0895 1.0939 1.0853 1.0899 1.0950 1.1003 1.0879 1.1107 0.0276 0.0554 0.1143 0.0825 0.2847 0.2698 0.2515 0.4411 0.4717 0.5786 0.6725 1.0736 0.6502 0.8562 1.8138 1.1195 0.5688 1.5795 1.2080 1.2602 0.7818 0.7644 1.3195 0.8914 0.9401 1.1481 0.7890 1.2694 1.3920 0.8231 1.5134 1.3574 1.2380 1.2887 0.9194 1.2153 1.4555 1.1681 1.2205 1.1787 1.5050 1.4759 7.6391 2.9035 3.0450 8.8367 10.2148 11.4382 6.1503 6.2340 6.2832 6.2454 6.3063 6.3834 6.4841 6.4871 6.7565 0.1191 0.1937 3.1487 0.0016 3.4291 0.9330 0.2104 0.3223 13.3015 5.5889 0.0908 0.8592 71.3307 159.5677 0.2636 11.4306 61.7360 0.8396 3.2482 1.8487 2.8049 0.6152 9.4493 0.5182 1.4791 1.5754 0.0069 0.1990 3.5205 0.1961 0.3194 0.7173 4.0169 4.4078 3.0150 3.5317 2.5974 63.6646 20.6071 0.0156 11.5807 2.5238 5.6933 6.7314 14.5704 0.9774 0.5738 0.0018 10.5339 25.6762 4.4175 0.9882 3.0619 31.0785 34.6516 2.6133 12.3694 35 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.05 0.00 0.10 0.00 0.00 -0.19 0.00 0.00 -0.19 0.05 0.00 -0.14 0.00 0.00 -0.18 0.00 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