Gaussian 09 GINC-KIMIK2080 CBGUSER 000262002 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.9236999999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,14,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:26BrClClNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s3s6;s7;s7;s10;s11;s1s12s13;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5598.inp" -scrdir="/scratch/" chk=000262002.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262002 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 79 35 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 8 9 5 6 7 8 15 16 9 17 18 10 11 19 20 21 22 12 23 13 24 14 25 14 26 1.9069 1.7863 1.79 1.4825 1.4875 1.417 1.533 1.1154 1.118 1.5327 1.1139 1.1159 1.4166 1.4156 1.1078 1.1054 1.107 1.106 1.3924 1.0887 1.3933 1.0883 1.3976 1.0924 1.3969 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 6 4 4 4 8 8 15 4 4 4 9 9 17 4 4 10 2 2 2 5 5 19 3 3 3 6 6 21 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 7 8 15 16 15 16 16 9 17 18 17 18 18 10 11 11 5 19 20 19 20 20 6 21 22 21 22 22 12 23 23 13 24 24 14 25 25 14 26 26 12 13 13 114.7938 119.542 119.5167 112.7021 108.7471 108.9509 110.4718 110.2332 105.4636 107.9633 111.023 111.9207 110.0059 110.4052 105.5312 120.3225 120.6263 118.9062 107.9871 108.1032 107.9938 112.1626 112.5489 107.8809 107.8689 108.2518 108.2206 112.3035 112.1865 107.8696 120.3759 120.7031 118.9126 120.3564 120.877 118.766 119.746 119.7005 120.5535 119.7666 119.6583 120.5751 119.5633 119.5891 120.8476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 11 11 4 4 10 10 7 7 23 23 7 7 24 24 10 10 25 25 11 11 26 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 15 16 8 15 16 9 17 18 9 17 18 10 11 10 11 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 1 13 1 13 1 12 1 12 -79.8327 43.0108 157.4823 72.4922 -164.6643 -50.1928 -111.025 9.6321 127.2693 96.6426 -142.7003 -25.0631 18.123 -166.3015 169.1412 -15.2833 -179.6829 -60.6699 61.2077 58.4434 177.4564 -60.666 -57.7191 61.2939 -176.8286 -179.24 -60.0358 61.6643 59.469 178.6731 -59.6268 -56.6016 62.6025 -175.6974 175.2715 -3.665 -0.3795 -179.3159 -175.3442 4.3652 0.2931 -179.9974 0.3774 -179.698 179.3327 -0.7426 -0.2059 179.8492 -179.9214 0.1336 179.7123 -0.2876 -0.2117 179.7884 -179.7984 0.2015 0.1461 -179.854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6670 NPrTT= 31939 LenC2= 6064 LenP2D= 19763. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 6.08D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00335 0.00372 0.00691 0.00834 0.01820 0.01926 0.01961 0.02074 0.02109 0.02135 0.02143 0.02155 0.02160 0.02731 0.03981 0.04319 0.04675 0.05387 0.05447 0.05550 0.05727 0.05748 0.08989 0.09155 0.12689 0.12936 0.15095 0.15968 0.15997 0.16000 0.16006 0.16066 0.16117 0.16138 0.18222 0.19009 0.20648 0.22002 0.22276 0.22464 0.22918 0.23466 0.24984 0.25000 0.25203 0.27012 0.27589 0.29186 0.29741 0.31744 0.32106 0.32162 0.32443 0.32876 0.32946 0.33034 0.33097 0.33561 0.34542 0.34573 0.34860 0.35169 0.35879 0.39918 0.40837 0.43313 0.43997 0.45766 0.46257 0.48327 0.50811 RFO step: Lambda=-2.39074621D-07. 1 2 3 0.00203666 0.00000213 0.00000000 0.00000506 0.00000484 0.00000484 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 3.71167 3.57288 3.57304 2.78330 2.78332 2.67141 2.91186 2.08648 2.08755 2.91180 2.08649 2.08743 2.70055 2.70047 2.07730 2.07886 2.07734 2.07887 2.66335 2.06633 2.66339 2.06635 2.66164 2.06737 2.66163 2.06737 2.04732 2.11796 2.11791 1.93698 1.90517 1.93892 1.90282 1.91975 1.85818 1.93652 1.90550 1.93879 1.90328 1.91961 1.85815 2.11651 2.11660 2.05008 1.90628 1.84948 1.84846 1.96495 1.95977 1.92769 1.90651 1.84953 1.84837 1.96459 1.95980 1.92786 2.11666 2.11212 2.05440 2.11663 2.11217 2.05439 2.09168 2.08766 2.10383 2.09172 2.08762 2.10383 2.09180 2.09182 2.09957 -1.67480 0.42283 2.46668 1.46682 -2.71873 -0.67487 -1.67645 0.42167 2.46562 1.46511 -2.71996 -0.67601 -0.03097 3.10973 3.11066 -0.03182 -3.11777 -1.06837 1.12041 1.06639 3.11579 -0.97862 -0.96503 1.08437 -3.01003 -3.11863 -1.06924 1.11951 1.06511 3.11450 -0.97994 -0.96644 1.08294 -3.01150 3.13761 -0.00664 -0.00313 3.13581 3.13878 -0.00565 -0.00367 3.13508 0.00667 -3.14057 -3.13235 0.00359 0.00690 -3.14064 -3.13195 0.00370 3.13839 -0.00340 0.00250 -3.13929 3.13810 -0.00330 0.00251 -3.13888 0.00001 -0.00006 -0.00009 0.00000 0.00002 -0.00005 0.00004 0.00002 -0.00006 0.00006 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 0.00008 -0.00004 -0.00004 -0.00007 0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00007 -0.00001 -0.00002 -0.00005 -0.00003 0.00004 0.00004 -0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00008 0.00011 0.00011 0.00015 0.00018 0.00001 -0.00005 0.00003 0.00007 0.00001 0.00003 -0.00001 -0.00006 -0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00008 0.00009 0.00002 0.00003 0.00013 -0.00015 -0.00013 0.00007 0.00005 0.00004 0.00016 -0.00012 -0.00019 -0.00012 0.00006 0.00006 -0.00011 0.00000 -0.00001 0.00001 0.00011 -0.00001 -0.00011 0.00004 -0.00006 0.00003 0.00010 -0.00001 -0.00004 -0.00005 0.00008 -0.00005 -0.00001 0.00005 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00002 0.00002 -0.00005 -0.00112 -0.00088 -0.00101 -0.00047 -0.00024 -0.00037 0.00032 0.00059 0.00040 -0.00030 -0.00004 -0.00022 -0.00060 -0.00040 0.00005 0.00026 -0.00017 -0.00024 -0.00016 -0.00034 -0.00040 -0.00033 -0.00018 -0.00024 -0.00016 -0.00035 -0.00035 -0.00026 -0.00055 -0.00055 -0.00046 -0.00034 -0.00034 -0.00025 0.00016 -0.00004 -0.00004 -0.00024 -0.00008 -0.00007 0.00011 0.00012 -0.00007 -0.00004 0.00013 0.00016 -0.00009 -0.00004 -0.00010 -0.00005 0.00000 0.00009 -0.00002 0.00007 0.00007 -0.00002 0.00002 -0.00007 0.00012 -0.00064 -0.00073 -0.00021 -0.00022 -0.00011 0.00017 0.00003 -0.00023 0.00018 -0.00003 0.00000 0.00004 0.00009 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00009 -0.00001 -0.00009 -0.00001 0.00019 -0.00019 0.00000 -0.00050 0.00049 -0.00003 -0.00002 -0.00016 0.00027 0.00010 -0.00003 0.00009 -0.00058 0.00015 0.00025 0.00008 0.00008 -0.00016 0.00050 0.00018 0.00007 -0.00031 -0.00043 0.00006 0.00040 0.00002 0.00015 -0.00004 -0.00041 -0.00006 0.00009 0.00008 -0.00017 0.00013 0.00006 -0.00019 -0.00009 0.00008 0.00001 -0.00013 0.00011 0.00002 -0.00007 -0.00009 0.00016 -0.00164 -0.00166 -0.00105 -0.00153 -0.00155 -0.00094 0.00155 0.00087 0.00122 0.00144 0.00076 0.00111 -0.00119 0.00013 -0.00108 0.00025 -0.00002 0.00034 -0.00017 -0.00030 0.00006 -0.00045 -0.00052 -0.00016 -0.00067 0.00083 0.00108 0.00064 0.00117 0.00142 0.00098 0.00112 0.00138 0.00093 0.00084 0.00064 -0.00044 -0.00064 -0.00081 -0.00076 0.00047 0.00052 0.00016 -0.00004 0.00035 0.00016 -0.00022 -0.00002 -0.00027 -0.00007 -0.00010 0.00011 0.00010 0.00031 0.00013 -0.00008 -0.00007 -0.00028 0.00004 -0.00053 -0.00062 -0.00006 -0.00005 -0.00010 0.00011 0.00006 -0.00016 0.00018 0.00000 0.00000 -0.00002 0.00007 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00007 -0.00002 -0.00008 -0.00002 0.00019 -0.00024 0.00005 -0.00041 0.00051 0.00000 0.00012 -0.00031 0.00014 0.00017 0.00002 0.00013 -0.00043 0.00003 0.00006 -0.00004 0.00013 -0.00009 0.00040 0.00018 0.00006 -0.00030 -0.00032 0.00005 0.00028 0.00006 0.00008 -0.00001 -0.00031 -0.00008 0.00005 0.00004 -0.00009 0.00008 0.00005 -0.00014 -0.00006 0.00005 0.00001 -0.00010 0.00008 0.00002 -0.00005 -0.00007 0.00011 -0.00275 -0.00254 -0.00206 -0.00201 -0.00179 -0.00132 0.00187 0.00146 0.00162 0.00113 0.00072 0.00088 -0.00180 -0.00026 -0.00103 0.00051 -0.00019 0.00010 -0.00033 -0.00064 -0.00035 -0.00078 -0.00070 -0.00040 -0.00083 0.00048 0.00074 0.00038 0.00062 0.00088 0.00052 0.00079 0.00104 0.00069 0.00100 0.00060 -0.00047 -0.00088 -0.00090 -0.00083 0.00058 0.00065 0.00009 -0.00008 0.00048 0.00031 -0.00031 -0.00006 -0.00037 -0.00012 -0.00009 0.00021 0.00008 0.00038 0.00020 -0.00010 -0.00005 -0.00035 3.71171 3.57235 3.57242 2.78323 2.78327 2.67131 2.91197 2.08654 2.08739 2.91198 2.08649 2.08742 2.70053 2.70053 2.07734 2.07889 2.07732 2.07887 2.66335 2.06635 2.66336 2.06633 2.66157 2.06735 2.66155 2.06735 2.04752 2.11771 2.11796 1.93657 1.90568 1.93891 1.90294 1.91944 1.85832 1.93669 1.90552 1.93892 1.90285 1.91964 1.85821 2.11647 2.11673 2.04998 1.90667 1.84966 1.84853 1.96465 1.95945 1.92774 1.90679 1.84959 1.84845 1.96458 1.95949 1.92779 2.11671 2.11216 2.05431 2.11671 2.11222 2.05425 2.09162 2.08770 2.10384 2.09163 2.08770 2.10385 2.09175 2.09175 2.09968 -1.67755 0.42029 2.46462 1.46482 -2.72052 -0.67619 -1.67458 0.42314 2.46724 1.46623 -2.71923 -0.67513 -0.03277 3.10947 3.10963 -0.03132 -3.11797 -1.06827 1.12008 1.06575 3.11544 -0.97939 -0.96572 1.08397 -3.01086 -3.11815 -1.06850 1.11989 1.06574 3.11538 -0.97942 -0.96566 1.08398 -3.01081 3.13861 -0.00604 -0.00360 3.13493 3.13788 -0.00648 -0.00309 3.13573 0.00676 -3.14065 -3.13187 0.00390 0.00659 -3.14070 -3.13232 0.00358 3.13830 -0.00320 0.00258 -3.13891 3.13830 -0.00339 0.00246 -3.13923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000026 0.008240 0.002037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.990614e-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 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 8 9 5 6 7 8 15 16 9 17 18 10 11 19 20 21 22 12 23 13 24 14 25 14 26 1.9641 1.8907 1.8908 1.4729 1.4729 1.4136 1.5409 1.1041 1.1047 1.5409 1.1041 1.1046 1.4291 1.429 1.0993 1.1001 1.0993 1.1001 1.4094 1.0935 1.4094 1.0935 1.4085 1.094 1.4085 1.094 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 5 5 6 4 4 4 8 8 15 4 4 4 9 9 17 4 4 10 2 2 2 5 5 19 3 3 3 6 6 21 7 7 12 7 7 13 10 10 14 11 11 14 1 1 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 7 7 8 15 16 15 16 16 9 17 18 17 18 18 10 11 11 5 19 20 19 20 20 6 21 22 21 22 22 12 23 23 13 24 24 14 25 25 14 26 26 12 13 13 117.3029 121.3501 121.347 110.9806 109.1582 111.0917 109.0238 109.9934 106.466 110.9544 109.1772 111.0847 109.0498 109.9856 106.4641 121.267 121.2721 117.4608 109.2216 105.9674 105.9092 112.5834 112.2867 110.4484 109.2348 105.9701 105.9038 112.5627 112.2881 110.4584 121.2758 121.0155 117.7085 121.2737 121.0182 117.7078 119.8446 119.614 120.5407 119.8469 119.6118 120.5404 119.8511 119.8524 120.2965 -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 = 0.0001|-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 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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 11 11 4 4 10 10 7 7 23 23 7 7 24 24 10 10 25 25 11 11 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 15 16 8 15 16 9 17 18 9 17 18 10 11 10 11 2 19 20 2 19 20 2 19 20 3 21 22 3 21 22 3 21 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 1 13 1 13 1 12 1 -95.9592 24.2263 141.3306 84.0428 -155.7717 -38.6674 -96.0536 24.16 141.2695 83.9444 -155.842 -38.7325 -1.7744 178.1746 178.2277 -1.8233 -178.6352 -61.2133 64.1946 61.0995 178.5215 -56.0707 -55.2919 62.1301 -172.4621 -178.6842 -61.263 64.143 61.0264 178.4477 -56.1464 -55.3732 62.048 -172.546 179.7717 -0.3805 -0.1791 179.6687 179.8387 -0.3238 -0.2105 179.627 0.3822 -179.9416 -179.4705 0.2057 0.3954 -179.9455 -179.4474 0.2117 179.8165 -0.1951 0.1433 -179.8683 179.7996 -0.1888 0.1437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.9236999999999 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,14,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:26BrClClNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s3s6;s7;s7;s10;s11;s1s12s13;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.621412 0.000000 8.802289 7.111770 0.000000 6.123587 4.057363 4.022546 0.000000 6.987738 2.689271 4.950068 1.482459 0.000000 6.992444 4.785831 2.690178 1.487508 2.501971 0.000000 4.709089 4.784729 4.876941 1.417002 2.505409 2.509484 0.000000 7.274531 1.786252 5.764103 2.510407 1.533045 3.229274 3.187362 0.000000 7.513874 5.929488 1.789993 2.443007 3.465717 1.532740 3.336027 4.545371 0.000000 4.171280 4.672919 6.242976 2.457932 2.891101 3.806350 1.416581 3.386818 4.617203 0.000000 4.171963 6.073645 4.716982 2.460797 3.798904 2.891380 1.415586 4.374646 3.469549 2.439100 0.000000 2.866944 5.870859 7.224236 3.729771 4.281335 4.944756 2.437284 4.639047 5.663043 1.392414 2.805214 0.000000 2.866707 7.033155 5.961123 3.732163 4.938138 4.283534 2.436922 5.399889 4.778312 2.804717 1.393270 2.430333 0.000000 1.906905 6.940049 7.098542 4.216985 5.123978 5.128529 2.802186 5.501486 5.723163 2.413120 2.413473 1.397593 1.396855 0.000000 7.995882 2.871336 4.630205 2.122423 1.115404 2.632140 3.405358 2.188712 3.298023 3.927876 4.582001 5.318695 5.817408 6.115275 0.000000 6.762722 2.861897 5.782877 2.126977 1.117975 3.417192 2.727950 2.187596 4.150288 2.609391 4.124487 3.939913 5.068926 4.988372 1.777346 0.000000 7.931725 4.321711 2.872793 2.154602 2.535182 1.113908 3.365247 2.968576 2.181352 4.515860 3.905710 5.746360 5.282483 6.056484 2.361076 3.602747 0.000000 6.657198 5.386558 2.853211 2.167349 3.309075 1.115938 2.655405 3.694217 2.187996 4.018288 2.564490 4.953101 3.872787 4.887338 3.627759 4.218997 1.775330 0.000000 6.479904 2.376448 6.363772 2.813214 2.204225 3.710049 2.969177 1.107751 5.089035 2.878443 4.086930 3.937819 4.887650 4.818719 3.125194 2.565794 3.686481 3.938686 0.000000 7.776500 2.373261 5.344122 2.822014 2.207185 3.012114 3.617804 1.105355 4.430387 4.126692 4.565967 5.333526 5.678780 5.995843 2.568542 3.126217 2.489400 3.309380 1.789088 0.000000 6.831973 6.593937 2.381347 2.723875 3.973168 2.205154 3.172886 5.128555 1.107028 4.417131 3.009955 5.260848 4.156073 5.147963 4.011163 4.464274 3.120161 2.577167 5.494076 5.144679 0.000000 8.109422 5.759806 2.380202 2.734855 3.372134 2.202918 3.812962 4.636872 1.106007 4.904807 4.233632 6.045746 5.518391 6.298406 2.926564 3.914005 2.548759 3.122839 5.323701 4.652217 1.788902 0.000000 5.008932 3.936673 6.689593 2.704013 2.545506 4.168687 2.183323 2.996963 5.010438 1.088709 3.433664 2.142414 3.893240 3.393661 3.556610 1.942563 4.680659 4.581724 2.565016 3.943000 4.971037 5.093112 0.000000 5.007539 6.505768 3.870212 2.712258 4.162565 2.543521 2.183958 4.757903 2.933760 3.434620 1.088340 3.893381 2.141291 3.392465 4.754909 4.689765 3.572044 1.981896 4.643003 4.725508 2.476456 3.882410 4.349344 0.000000 2.981460 6.148895 8.252962 4.608319 4.911221 5.914699 3.425690 5.169838 6.643253 2.153894 3.897562 1.092351 3.421043 2.167633 5.950027 4.383338 6.649181 5.982649 4.395151 5.973782 6.259597 6.933085 2.460035 4.985704 0.000000 2.981763 8.030567 6.202329 4.611405 5.906886 4.911195 3.424978 6.349150 5.262226 3.897077 2.154219 3.421315 1.092361 2.167205 6.729101 6.108272 5.924523 4.338043 5.850421 6.514760 4.546261 6.100272 4.985579 2.457552 4.325016 0.000000 0.4289087 0.1661694 0.1225171 -9.96254 -9.96213 -9.96134 -9.95252 -9.92198 -9.92196 -9.91692 -9.91690 -9.18435 -9.18045 -7.00985 -7.00581 -6.99622 -6.99597 -6.99239 -6.99216 -0.89233 -0.81173 -0.80968 -0.79984 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70392 -100.69998 -14.04300 -9.96502 -9.96306 -9.96254 -9.96213 -9.96134 -9.95252 -9.92198 -9.92196 -9.91692 -9.91690 -9.18435 -9.18045 -7.00985 -7.00581 -6.99622 -6.99597 -6.99239 -6.99216 -0.89233 -0.81173 -0.80968 -0.79984 -0.75532 -0.70850 -0.69088 -0.68939 -0.63551 -0.59232 -0.57971 -0.56724 -0.53492 -0.50349 -0.46955 -0.44620 -0.43829 -0.43449 -0.42520 -0.41363 -0.40466 -0.39569 -0.38908 -0.38275 -0.36992 -0.35954 -0.35033 -0.34224 -0.33483 -0.31935 -0.30070 -0.27242 -0.26785 -0.26592 -0.26342 -0.25422 -0.24576 -0.24421 -0.18366 -0.05307 -0.03886 -0.03004 -0.01239 0.00577 0.04184 0.05072 0.05739 0.06045 0.06170 0.07903 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10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21205 0.78946 0.94280 1.37140 1.35972 0.16639 0.53790 0.55009 0.00820 0.02888 0.02306 0.74381 1.22406 0.97374 1.01204 1.08193 0.92226 1.79769 1.78946 1.80143 0.22777 0.22831 0.22749 0.85893 0.75547 0.90595 0.84252 0.67362 0.93453 0.74381 1.22407 0.97367 1.01216 1.08088 0.92147 1.79774 1.79260 1.79832 0.22782 0.22814 0.22774 0.85885 0.79430 0.86641 0.84790 0.74820 0.86759 1.15919 0.83106 0.81117 0.76128 0.93064 0.96018 1.17502 0.03446 0.13138 0.38050 1.17435 0.81422 0.73304 0.64273 0.91270 0.81546 0.89634 0.20658 0.09978 0.11733 1.17435 0.81421 0.73292 0.64808 0.90933 0.82966 0.88860 0.18275 0.06189 0.13951 1.17439 0.81410 0.76753 0.29969 0.83081 0.92939 0.81979 -0.10034 -0.13698 0.12648 1.17435 0.81414 0.73181 0.76454 0.91931 0.79204 0.92574 0.24987 0.10259 0.14549 1.17439 0.81409 0.73441 0.76487 0.91546 0.80576 0.90397 0.26003 0.10403 0.14876 1.17428 0.81409 0.74836 0.51287 0.92239 0.90708 0.82341 0.05500 0.15057 0.24658 1.17428 0.81409 0.74804 0.51921 0.92236 0.90594 0.82503 0.04777 0.15626 0.24335 1.17437 0.81403 0.75419 0.52361 0.92685 0.90907 0.79133 -0.00243 0.10993 0.19312 1.17437 0.81402 0.75421 0.52390 0.92587 0.90825 0.79314 -0.00716 0.10118 0.20258 1.17441 0.81404 0.74248 0.66152 0.77336 0.93418 0.86903 -0.05148 0.09801 0.24619 0.50904 0.23860 0.50900 0.24709 0.51016 0.23879 0.50877 0.24739 0.50765 0.19797 0.50987 0.21904 0.50839 0.20124 0.50822 0.21804 0.51893 0.24189 0.51905 0.23891 0.51402 0.23733 0.51400 0.23762 -1.5188 0.1310 0.1964 1.5370 -121.1968 -116.4417 -106.3635 -0.6495 -0.8631 2.1509 -6.5295 -1.7744 8.3038 -0.6495 -0.8631 2.1509 -16.9470 -1.1976 17.9183 59.4713 1.6390 10.4937 -10.3709 -1.3647 12.7441 7.7323 -5380.5031 -2944.9224 -269.0198 -67.5414 -15.8450 -69.9428 32.2832 0.4200 0.9804 -1461.8169 -914.9237 -489.9911 23.3625 -14.0488 -15.6399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.9236999999999 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,14,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:26BrClClNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s3s6;s7;s7;s10;s11;s1s12s13;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.913048 0.000000 8.911577 7.403714 0.000000 6.230016 4.150571 4.150587 0.000000 7.108400 2.804874 5.017241 1.472858 0.000000 7.108476 5.017068 2.805149 1.472869 2.515704 0.000000 4.816368 4.953243 4.952890 1.413648 2.516785 2.516757 0.000000 7.518252 1.890687 6.022542 2.483719 1.540891 3.385968 3.284017 0.000000 7.515110 6.022993 1.890774 2.483311 3.386450 1.540858 3.282608 4.610037 0.000000 4.253719 4.791484 6.321054 2.477441 2.922129 3.831653 1.429068 3.431847 4.561367 0.000000 4.253763 6.321642 4.790706 2.477466 3.831655 2.922171 1.429025 4.562919 3.429349 2.442911 0.000000 2.931825 6.026955 7.300467 3.768300 4.331307 4.990455 2.473840 4.739400 5.608784 1.409385 2.820463 0.000000 2.931838 7.301389 6.025850 3.768313 4.990419 4.331381 2.473795 5.610976 4.736493 2.820407 1.409405 2.443188 0.000000 1.964131 7.172755 7.171610 4.265886 5.186931 5.186989 2.852238 5.680583 5.677836 2.438429 2.438469 1.408480 1.408472 0.000000 8.079793 2.973607 4.610325 2.110866 1.104119 2.572004 3.383800 2.168538 3.164102 3.952766 4.560297 5.353754 5.817457 6.142289 0.000000 6.850578 2.934505 5.728613 2.135570 1.104685 3.371002 2.714266 2.181439 3.955267 2.656418 4.099130 3.989612 5.067142 5.019399 1.769421 0.000000 8.080626 4.610359 2.973621 2.111122 2.572105 1.104124 3.384163 3.163459 2.168849 4.560796 3.953304 5.818104 5.354442 6.143007 2.309121 3.589086 0.000000 6.851688 5.727977 2.935429 2.135443 3.370614 1.104620 2.714404 3.954282 2.181263 4.099373 2.657310 5.067734 3.990702 5.020305 3.588749 4.232516 1.769350 0.000000 6.790831 2.434450 6.662234 2.789112 2.209905 3.890140 3.109223 1.099261 5.180049 2.937762 4.344040 4.074262 5.177912 5.064504 3.103858 2.569400 3.888221 4.256384 0.000000 8.100921 2.434163 5.736693 2.808211 2.206864 3.253917 3.765163 1.100086 4.613617 4.199561 4.848062 5.476926 5.985938 6.248322 2.512497 3.108837 2.765202 3.672379 1.806523 0.000000 6.786054 6.662911 2.434577 2.788687 3.890985 2.209634 3.107228 5.180264 1.099278 4.341998 2.933548 5.174810 4.069445 5.060281 3.889357 4.258094 3.103915 2.568408 5.577201 5.320325 0.000000 8.095946 5.737566 2.434168 2.807332 3.254360 2.206856 3.762874 4.613907 1.100091 4.845329 4.196080 5.982252 5.472658 6.244001 2.766148 3.673001 2.513362 3.108765 5.320464 4.726807 1.806650 0.000000 5.079218 3.957796 6.794706 2.739681 2.587305 4.207600 2.201868 2.933466 4.983514 1.093455 3.448609 2.148289 3.913228 3.413604 3.626485 2.068900 4.734500 4.662021 2.441191 3.887429 4.934172 5.065118 0.000000 5.079248 6.795225 3.957042 2.739789 4.207684 2.587432 2.201869 4.984612 2.930844 3.448642 1.093467 3.913293 2.148311 3.413638 4.734140 4.662060 3.627030 2.070198 4.935370 5.067234 2.436351 3.884173 4.378954 0.000000 3.038945 6.253830 8.325708 4.644815 4.956910 5.958099 3.459201 5.226810 6.584020 2.169575 3.914450 1.094005 3.437110 2.178683 5.994342 4.450125 6.719399 6.096005 4.466451 6.060741 6.171887 6.861367 2.458479 5.007288 0.000000 3.038966 8.326717 6.252508 4.644835 5.958069 4.956999 3.459146 6.586180 5.223587 3.914397 2.169573 3.437112 1.094007 2.178675 6.718728 6.095444 5.995072 4.451437 6.174822 6.865102 4.460981 6.056128 5.007226 2.458460 4.345507 0.000000 0.4032249 0.1609516 0.1170505 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6670 NPrTT= 31939 LenC2= 6033 LenP2D= 19595. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 6.49D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1375.53837785840 -1375.58881305877 -0.050435200374 -1375.70707473275 -0.118261673978 -1375.71051699281 -0.003442260060 -1375.71927288247 -0.008755889668 -1375.71983817882 -0.000565296347 -1375.71987599389 -0.000037815063 -1375.71987824994 -0.000002256053 -1375.71987848395 -0.000000234011 -1375.71987850577 -0.000000021821 -1375.71987850947 -0.000000003697 -1375.71987850959 -0.000000000126 -1375.71987850959 0.000000000005 -1375.71987851 13 1.362434479874e+03 -5.258300694371e+03 1.510549039252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788406. IVT= 119057 IEndB= 119057 NGot= 402653184 MDV= 266878972 LenX= 266878972 LenY= 266845770 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.97536046e-01 5.15448444e-02 7.72868338e-02 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 35 17 17 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.021678159 0.000341619 -0.001223503 -0.019478321 0.032625049 0.006127633 -0.019720234 -0.030548160 -0.013947348 -0.009718647 0.005828597 -0.015315672 0.004559105 -0.007750293 0.014848274 0.005844022 0.004942538 0.002464261 -0.013864667 -0.001985103 0.006344135 0.018098696 -0.022231157 -0.013017052 0.014364991 0.017120856 0.015855684 -0.004985413 0.002014963 0.001256529 -0.005101975 -0.002371779 -0.000673017 0.005949866 0.008465316 0.002636008 0.005564373 -0.007646797 -0.004785729 -0.002692039 -0.000185304 0.000400171 0.005334943 0.001634305 -0.004169659 -0.005810620 -0.002566816 -0.006649657 0.004472539 -0.000655753 0.004594097 -0.002806877 0.001899025 0.005413296 -0.002981866 -0.001927512 0.003203514 0.000273555 -0.000585358 0.003160854 -0.002323059 0.002780545 -0.002994226 0.001195197 0.001201530 -0.003881002 0.000305453 0.002579102 0.000694262 -0.000195634 -0.003123158 -0.000063986 0.001005933 0.000831814 0.000151054 0.001032519 -0.000688068 -0.000428921 0.032625049 0.009325041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1375.73286187173 -1375.73287990240 -0.000018030678 -1375.73287954495 0.000000357449 -1375.73288012486 -0.000000579909 -1375.73288013948 -0.000000014614 -1375.73288015053 -0.000000011049 -1375.73288015088 -0.000000000351 -1375.73288015089 -0.000000000015 -1375.73288015092 -0.000000000029 -1375.73288015 9 1.361942850801e+03 -5.223836993583e+03 1.493573505071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788406. IVT= 119057 IEndB= 119057 NGot= 402653184 MDV= 266878972 LenX= 266878972 LenY= 266845770 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699801 -100.699784 -14.051231 -9.971439 -9.971157 -9.971148 -9.966599 -9.966590 -9.959864 -9.927703 -9.927688 -9.923184 -9.923163 -9.178391 -9.178372 -7.004109 -7.004091 -6.990598 -6.990580 -6.990335 -6.990317 -0.898378 -0.802315 -0.788427 -0.779529 -0.749451 -0.710976 -0.694201 -0.692652 -0.642374 -0.597760 -0.586144 -0.568592 -0.536557 -0.506059 -0.473445 -0.448300 -0.441440 -0.435164 -0.424991 -0.412636 -0.406859 -0.394109 -0.388780 -0.371900 -0.365650 -0.357059 -0.355741 -0.345939 -0.334434 -0.322565 -0.300430 -0.269057 -0.268667 -0.264753 -0.264721 -0.254857 -0.246864 -0.245468 -0.187618 -0.058451 -0.048186 -0.046704 -0.045048 -0.027007 0.042057 0.050486 0.055717 0.056575 0.059316 0.076120 0.082979 0.093160 0.095054 0.104471 0.106039 0.106690 0.138802 0.144496 0.153677 0.162698 0.164746 0.170411 0.177507 0.185659 0.198001 0.214570 0.216896 0.232567 0.250264 0.254662 0.263868 0.270419 0.293229 0.298046 0.310438 0.311604 0.317331 0.334158 0.346223 0.351128 0.351869 0.359709 0.370349 0.385918 0.399828 0.400403 0.405700 0.414367 0.417449 0.425428 0.428345 0.433961 0.443766 0.462116 0.464371 0.500185 0.509271 0.520524 0.560294 0.595898 0.600331 0.614964 0.634476 0.638290 0.657367 0.670612 0.701747 0.702854 0.713682 0.738028 0.748892 0.754952 0.812109 0.859333 0.859628 0.895428 0.897580 0.917636 0.945522 0.953802 0.964208 0.974089 1.000133 1.015365 1.027906 1.063686 1.077250 1.088006 1.100082 1.148775 1.149876 1.206129 1.215533 1.281261 1.344305 1.442687 1.450203 1.521765 5.892333 5.893796 5.894760 5.898064 5.912252 5.913226 7.517785 8.647169 8.662634 22.271410 22.464203 22.475711 22.528074 22.552991 22.565435 22.602281 22.613965 22.689449 22.763089 31.529139 217.519306 217.538229 137.017150 137.017151 22.047206 15.957470 15.957660 15.957673 15.957610 15.958607 15.957241 15.954109 15.955567 15.953631 15.955642 21.398434 21.398435 20.479911 20.479914 20.497469 20.497471 20.497826 20.497827 1.787185 1.422313 2.219673 2.343288 1.065348 1.974196 1.637404 1.786134 1.975599 1.658805 1.617741 1.456287 1.401756 1.112028 1.316974 1.067365 1.116517 1.316985 1.294901 1.426049 1.277545 1.199777 1.350275 1.858379 1.576001 1.239844 1.273676 1.183231 1.305779 1.439058 1.156328 2.198862 2.341494 2.289419 2.295812 0.755874 1.134374 1.152219 1.552929 1.463224 1.932648 1.824026 1.871909 2.292445 0.315422 0.420308 0.580021 0.953801 0.986209 1.462840 1.216760 1.474187 1.434364 1.279078 1.676631 1.438002 1.136638 1.313570 1.281446 1.055563 1.453455 1.249430 1.213572 1.464302 1.316752 1.310346 1.390456 1.086924 1.277126 1.494774 1.329410 2.044279 1.373344 1.360479 1.666335 1.522734 1.665102 1.443441 1.234047 1.593938 1.854949 2.022121 2.318952 1.884789 1.898910 2.012249 2.059328 2.068768 1.891914 1.582576 1.999700 2.015495 2.240269 1.949953 1.088001 1.614750 1.767879 2.639650 2.314266 2.848949 3.335534 2.446233 2.752198 2.370811 1.877508 2.880384 3.210956 3.115268 3.198917 2.051719 2.558127 2.805926 2.550859 2.850284 2.975125 2.958570 2.956405 2.932587 3.023030 3.036333 3.284911 2.902592 2.928128 3.102900 2.853793 2.676250 2.840531 2.642268 2.834389 2.713344 2.686982 2.742878 2.622555 2.806268 2.747378 2.857051 2.932801 4.145244 16.530625 16.521117 16.521961 16.527627 16.557229 16.563529 3.408280 34.726090 34.768766 57.405104 57.408481 57.407431 57.401002 57.407730 57.378298 57.385244 57.390543 57.397719 57.382186 80.070272 561.707972 561.728771 1.361942850801D+03 PT1490.100S Thu Mar 8 01:43:12 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Cl Cl N C C C C C C C C C C H H H H H H H H H H H H 0.010055 -0.001027 -0.011666 -0.174864 -0.412536 -0.381291 0.475155 -0.619887 -0.625771 -0.354646 -0.356338 -0.194057 -0.190358 -0.261740 0.252358 0.243912 0.251044 0.243838 0.294382 0.271087 0.290368 0.273739 0.239173 0.242037 0.248657 0.248379 0.00000 -9.97115 -9.96660 -9.96659 -9.95986 -9.92770 -9.92769 -9.92318 -9.92316 -9.17839 -9.17837 -7.00411 -7.00409 -6.99060 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0.89758 0.91764 0.94552 0.95380 0.96421 0.97409 1.00013 1.01536 1.02791 1.06369 1.07725 1.08801 1.10008 1.14878 1.14988 1.20613 1.21553 1.28126 1.34430 1.44269 1.45020 1.52176 5.89233 5.89380 5.89476 5.89806 5.91225 5.91323 7.51778 8.64717 8.66263 22.27141 22.46420 22.47571 22.52807 22.55299 22.56543 22.60228 22.61396 22.68945 22.76309 31.52914 217.51931 217.53823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69980 -100.69978 -14.05123 -9.97144 -9.97116 -9.97115 -9.96660 -9.96659 -9.95986 -9.92770 -9.92769 -9.92318 -9.92316 -9.17839 -9.17837 -7.00411 -7.00409 -6.99060 -6.99058 -6.99033 -6.99032 -0.89838 -0.80231 -0.78843 -0.77953 -0.74945 -0.71098 -0.69420 -0.69265 -0.64237 -0.59776 -0.58614 -0.56859 -0.53656 -0.50606 -0.47344 -0.44830 -0.44144 -0.43516 -0.42499 -0.41264 -0.40686 -0.39411 -0.38878 -0.37190 -0.36565 -0.35706 -0.35574 -0.34594 -0.33443 -0.32256 -0.30043 -0.26906 -0.26867 -0.26475 -0.26472 -0.25486 -0.24686 -0.24547 -0.18762 -0.05845 -0.04819 -0.04670 -0.04505 -0.02701 0.04206 0.05049 0.05572 0.05657 0.05932 0.07612 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-0.15264 1.46303 1.87784 -0.95239 0.42973 -1.04798 -2.25763 0.20282 -0.04337 0.44551 -0.05291 0.24093 0.67015 0.37070 -0.25378 0.25153 0.03808 0.71809 0.01775 0.19831 0.26181 -0.75929 1.01527 0.68636 -1.03672 -1.76779 -0.75408 -0.46332 0.47764 0.10476 -0.47036 1.02307 0.26023 -0.64304 2.21158 -2.01883 -2.14452 0.29133 2.58640 -0.49064 -0.00540 -0.01249 0.00857 0.01060 0.01512 0.00172 -0.79919 -0.00913 -0.02049 -0.06369 0.00542 0.04245 -0.11565 -0.11481 0.01804 0.03766 -0.01898 0.03806 0.08948 -0.06970 -0.00691 -0.00422 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21364 0.78415 0.92989 1.36955 1.36047 0.17765 0.54520 0.55912 0.00809 0.02960 0.02364 0.74383 1.22404 0.97400 1.01231 1.08211 0.92836 1.79762 1.78979 1.79994 0.22815 0.22874 0.22796 0.85341 0.75388 0.88280 0.87166 0.73018 0.92611 0.74383 1.22404 0.97400 1.01231 1.08210 0.92837 1.79759 1.78978 1.79998 0.22815 0.22874 0.22796 0.85309 0.75368 0.88328 0.87117 0.72995 0.92693 1.15909 0.83120 0.80440 0.73291 0.93659 0.96384 1.19037 0.03857 0.13430 0.38267 1.17432 0.81424 0.73447 0.63373 0.91583 0.82264 0.90069 0.18969 0.07060 0.13516 1.17432 0.81424 0.73448 0.63368 0.91583 0.82236 0.90101 0.18993 0.07028 0.13524 1.17440 0.81414 0.76629 0.30422 0.82526 0.93015 0.81410 -0.09556 -0.14736 0.15089 1.17449 0.81407 0.73658 0.77061 0.90745 0.76502 0.90572 0.24774 0.10938 0.15200 1.17449 0.81407 0.73656 0.77074 0.90726 0.76475 0.90616 0.24753 0.10916 0.15242 1.17431 0.81412 0.74726 0.52984 0.91324 0.90445 0.81907 0.05004 0.14347 0.25544 1.17431 0.81412 0.74726 0.52979 0.91324 0.90447 0.81908 0.05002 0.14352 0.25536 1.17440 0.81405 0.75479 0.53656 0.91774 0.91193 0.78245 -0.01174 0.10431 0.20662 1.17440 0.81405 0.75478 0.53661 0.91773 0.91192 0.78247 -0.01169 0.10414 0.20680 1.17448 0.81406 0.74305 0.66874 0.74906 0.92970 0.85875 -0.02116 0.07673 0.24858 0.51357 0.23659 0.51236 0.23817 0.51355 0.23658 0.51240 0.23813 0.51093 0.19659 0.51059 0.21995 0.51094 0.19656 0.51058 0.21992 0.51691 0.24391 0.51691 0.24388 0.51269 0.23930 0.51269 0.23931 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Cl Cl N C C C C C C C C C C H H H H H H H H H H H H -0.001001 -0.054878 -0.054955 -0.173930 -0.391371 -0.391376 0.463456 -0.583060 -0.583135 -0.351254 -0.351171 -0.191108 -0.191205 -0.241991 0.249844 0.249464 0.249866 0.249477 0.292474 0.269457 0.292502 0.269504 0.239173 0.239210 0.248005 0.248001 0.00000 -5.80420541e-01 1.21949527e-04 5.20032293e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4753 0.0003 0.0001 1.4753 -122.7806 -119.0233 -106.7360 -0.0025 0.0310 1.5441 -6.6006 -2.8434 9.4440 -0.0025 0.0310 1.5441 -20.4687 0.0950 -0.0391 68.6041 -0.0686 -0.0759 -13.1367 -0.0253 -0.1390 8.1979 -5587.2226 -3184.3351 -242.8582 0.1000 3.8794 -0.2589 20.1157 3.5296 -12.7262 -1549.7560 -945.0465 -520.0049 17.0983 1.4788 -0.1490 0 -1375.7328802 5.601E-9 4.29E-5 -4.9074073,-2.113982,7.0213892,-0.0018273,0.0230698,1.1480271 C01 [X(C10H12Br1Cl2N1)] -0.5804205 0.0001219 0.000052 @ 0.000010900 0.000000297 -0.000003232 0.000025415 -0.000043288 -0.000055850 0.000047572 0.000063076 0.000054507 0.000016040 0.000040768 -0.000032601 0.000033817 -0.000091569 0.000105312 0.000077532 0.000068613 -0.000087158 -0.000060250 0.000005161 0.000084646 -0.000003655 0.000114219 -0.000005322 -0.000047805 -0.000130875 0.000004785 -0.000006919 -0.000053124 -0.000039079 0.000013626 0.000047536 -0.000011298 0.000055203 0.000019547 -0.000004831 0.000049972 -0.000028705 -0.000000307 -0.000123394 -0.000001562 0.000004232 -0.000031336 0.000031965 0.000009429 -0.000024589 -0.000005142 -0.000066846 -0.000019035 -0.000023801 0.000027461 -0.000006978 -0.000020657 0.000015490 0.000026436 -0.000005107 0.000020842 -0.000020927 -0.000019780 0.000008700 -0.000013382 -0.000004270 0.000008260 -0.000011380 0.000018865 -0.000012839 0.000011367 0.000022758 -0.000019170 0.000015414 -0.000008412 -0.000000375 -0.000007259 -0.000006574 -0.000011154 -0.000006386 0.000010060 0.000006397 284.9236999999999 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,14,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:26BrClClNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s3s6;s7;s7;s10;s11;s1s12s13;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000262002 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12BrCl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.9236999999999 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,14,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:26BrClClNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s3s6;s7;s7;s10;s11;s1s12s13;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3905.inp" -scrdir="/scratch/" chk=000262002-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 000262002 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 79 35 35 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000124 0.000042 0.004642 0.001757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.102797e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.5877915089 181 403 181 60 60 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.9236999999999 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,14,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:26BrClClNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s3s6;s7;s7;s10;s11;s1s12s13;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.913048 0.000000 8.911577 7.403714 0.000000 6.230016 4.150570 4.150588 0.000000 7.108400 2.804874 5.017241 1.472858 0.000000 7.108476 5.017068 2.805149 1.472869 2.515704 0.000000 4.816368 4.953243 4.952890 1.413648 2.516785 2.516757 0.000000 7.518252 1.890686 6.022541 2.483718 1.540892 3.385967 3.284017 0.000000 7.515110 6.022993 1.890774 2.483311 3.386449 1.540858 3.282607 4.610036 0.000000 4.253719 4.791483 6.321053 2.477441 2.922129 3.831653 1.429068 3.431847 4.561366 0.000000 4.253763 6.321641 4.790706 2.477466 3.831655 2.922171 1.429025 4.562918 3.429347 2.442910 0.000000 2.931826 6.026955 7.300467 3.768300 4.331307 4.990455 2.473840 4.739400 5.608783 1.409384 2.820462 0.000000 2.931838 7.301388 6.025851 3.768313 4.990419 4.331382 2.473795 5.610976 4.736493 2.820406 1.409406 2.443188 0.000000 1.964130 7.172755 7.171610 4.265886 5.186931 5.186989 2.852238 5.680583 5.677835 2.438429 2.438469 1.408480 1.408472 0.000000 8.079792 2.973607 4.610326 2.110866 1.104118 2.572004 3.383799 2.168538 3.164102 3.952765 4.560296 5.353753 5.817457 6.142288 0.000000 6.850578 2.934505 5.728613 2.135570 1.104685 3.371002 2.714267 2.181440 3.955266 2.656419 4.099130 3.989612 5.067143 5.019400 1.769420 0.000000 8.080626 4.610359 2.973621 2.111122 2.572105 1.104124 3.384163 3.163459 2.168848 4.560796 3.953303 5.818104 5.354442 6.143008 2.309121 3.589086 0.000000 6.851688 5.727977 2.935428 2.135443 3.370614 1.104621 2.714403 3.954283 2.181262 4.099373 2.657310 5.067733 3.990702 5.020305 3.588749 4.232516 1.769351 0.000000 6.790831 2.434449 6.662233 2.789111 2.209905 3.890139 3.109222 1.099261 5.180049 2.937761 4.344039 4.074261 5.177912 5.064504 3.103857 2.569400 3.888221 4.256384 0.000000 8.100921 2.434163 5.736693 2.808211 2.206865 3.253917 3.765163 1.100086 4.613617 4.199561 4.848062 5.476926 5.985939 6.248322 2.512497 3.108838 2.765203 3.672379 1.806523 0.000000 6.786054 6.662911 2.434577 2.788688 3.890985 2.209635 3.107228 5.180264 1.099278 4.341998 2.933548 5.174810 4.069445 5.060282 3.889357 4.258095 3.103914 2.568408 5.577201 5.320325 0.000000 8.095947 5.737566 2.434168 2.807333 3.254360 2.206856 3.762874 4.613907 1.100092 4.845329 4.196080 5.982252 5.472659 6.244001 2.766148 3.673001 2.513362 3.108766 5.320464 4.726807 1.806650 0.000000 5.079217 3.957797 6.794706 2.739681 2.587305 4.207600 2.201868 2.933466 4.983513 1.093455 3.448608 2.148288 3.913228 3.413604 3.626484 2.068900 4.734501 4.662020 2.441190 3.887429 4.934172 5.065119 0.000000 5.079249 6.795225 3.957041 2.739789 4.207684 2.587432 2.201869 4.984613 2.930843 3.448642 1.093467 3.913293 2.148311 3.413638 4.734140 4.662060 3.627030 2.070198 4.935370 5.067234 2.436351 3.884173 4.378954 0.000000 3.038944 6.253830 8.325709 4.644815 4.956910 5.958100 3.459202 5.226811 6.584019 2.169576 3.914451 1.094005 3.437111 2.178684 5.994342 4.450126 6.719400 6.096006 4.466451 6.060741 6.171888 6.861368 2.458479 5.007289 0.000000 3.038966 8.326716 6.252507 4.644835 5.958069 4.956999 3.459146 6.586180 5.223587 3.914396 2.169573 3.437112 1.094007 2.178675 6.718728 6.095444 5.995071 4.451437 6.174822 6.865102 4.460981 6.056128 5.007225 2.458460 4.345507 0.000000 C10H12BrCl2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.9236999999999 AuxInfo=1/0/N:12,13,10,11,8,9,5,6,14,7,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,9.3,10.3/rA:26BrClClNCCC3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s5;s3s6;s7;s7;s10;s11;s1s12s13;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4032249 0.1609516 0.1170505 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= 6670 NPrTT= 31939 LenC2= 6033 LenP2D= 19595. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 6.49D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 174 174 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1375.55748999012 -1375.60008238519 -0.042592395067 -1375.71701227842 -0.116929893231 -1375.72262819723 -0.005615918815 -1375.73199318537 -0.009364988141 -1375.73282777048 -0.000834585112 -1375.73287867507 -0.000050904584 -1375.73288299828 -0.000004323213 -1375.73288343757 -0.000000439286 -1375.73288347151 -0.000000033942 -1375.73288347693 -0.000000005416 -1375.73288347709 -0.000000000165 -1375.73288347717 -0.000000000076 -1375.73288348 13 1.361942838671e+03 -5.223837065912e+03 1.493573552255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=138788702. IVT= 119353 IEndB= 119353 NGot= 402653184 MDV= 266878676 LenX= 266878676 LenY= 266845474 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652739 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=138677316. 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 8.96D-15 1.23D-09 XBig12= 4.07D+02 1.43D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.96D-15 1.23D-09 XBig12= 8.26D+01 2.68D+00. 78 vectors produced by pass 2 Test12= 8.96D-15 1.23D-09 XBig12= 8.86D-01 1.77D-01. 78 vectors produced by pass 3 Test12= 8.96D-15 1.23D-09 XBig12= 1.75D-03 7.96D-03. 57 vectors produced by pass 4 Test12= 8.96D-15 1.23D-09 XBig12= 2.37D-07 5.59D-05. 7 vectors produced by pass 5 Test12= 8.96D-15 1.23D-09 XBig12= 1.81D-11 4.91D-07. 1 vectors produced by pass 6 Test12= 8.96D-15 1.23D-09 XBig12= 2.11D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 378 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.812 -0.014 159.567 -0.006 17.593 80.352 372.340 -0.022 278.956 -0.017 52.856 131.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1266.100S Thu Mar 8 01:48:40 2018 -100.69980 -100.69978 -14.05123 -9.97144 -9.97116 -9.97115 -9.96660 -9.96659 -9.95986 -9.92770 -9.92769 -9.92318 -9.92316 -9.17839 -9.17837 -7.00411 -7.00409 -6.99060 -6.99058 -6.99033 -6.99032 -0.89838 -0.80231 -0.78843 -0.77953 -0.74945 -0.71098 -0.69420 -0.69265 -0.64237 -0.59776 -0.58614 -0.56859 -0.53656 -0.50606 -0.47344 -0.44830 -0.44144 -0.43516 -0.42499 -0.41264 -0.40686 -0.39411 -0.38878 -0.37190 -0.36565 -0.35706 -0.35574 -0.34594 -0.33443 -0.32256 -0.30043 -0.26906 -0.26867 -0.26475 -0.26472 -0.25486 -0.24686 -0.24547 -0.18762 -0.05845 -0.04819 -0.04670 -0.04505 -0.02701 0.04206 0.05049 0.05572 0.05658 0.05932 0.07612 0.08298 0.09316 0.09505 0.10447 0.10604 0.10669 0.13880 0.14450 0.15368 0.16270 0.16475 0.17041 0.17751 0.18566 0.19800 0.21457 0.21690 0.23257 0.25027 0.25466 0.26387 0.27042 0.29323 0.29804 0.31044 0.31161 0.31733 0.33416 0.34622 0.35113 0.35187 0.35971 0.37035 0.38592 0.39983 0.40041 0.40570 0.41437 0.41745 0.42543 0.42835 0.43396 0.44377 0.46212 0.46437 0.50018 0.50927 0.52052 0.56029 0.59590 0.60033 0.61496 0.63448 0.63829 0.65737 0.67061 0.70175 0.70285 0.71368 0.73803 0.74889 0.75495 0.81211 0.85933 0.85963 0.89543 0.89758 0.91763 0.94552 0.95380 0.96421 0.97409 1.00013 1.01536 1.02791 1.06369 1.07725 1.08801 1.10008 1.14878 1.14988 1.20613 1.21553 1.28126 1.34431 1.44269 1.45020 1.52177 5.89234 5.89380 5.89476 5.89806 5.91225 5.91322 7.51779 8.64717 8.66263 22.27141 22.46420 22.47571 22.52807 22.55299 22.56543 22.60228 22.61396 22.68945 22.76309 31.52914 217.51931 217.53823 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Cl Cl N C C C C C C C C C C H H H H H H H H H H H H -0.000999 -0.054880 -0.054958 -0.173954 -0.391344 -0.391351 0.463475 -0.583069 -0.583140 -0.351263 -0.351178 -0.191109 -0.191207 -0.241989 0.249840 0.249457 0.249862 0.249469 0.292474 0.269460 0.292502 0.269505 0.239177 0.239213 0.248004 0.248001 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Cl Cl N C C C C C C C C C C -0.000999 -0.054880 -0.054958 -0.173954 0.107952 0.107981 0.463475 -0.021135 -0.021132 -0.112086 -0.111965 0.056896 0.056793 -0.241989 0.00000 -5.80407048e-01 -2.63770016e-04 7.27042108e-04 2.29811516e+02 -1.38510747e-02 1.59566927e+02 -5.77927998e-03 1.75933440e+01 8.03518989e+01 -4.8993 -0.0013 -0.0009 -0.0009 2.3245 10.6482 30.1186 33.4627 39.8835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0726 33.4514 39.8810 60.2074 90.1339 123.9239 133.2289 173.2221 190.4243 210.5137 243.1524 263.2067 276.5953 325.8778 378.8702 410.8241 440.9754 504.8016 535.4712 580.7472 625.2933 669.9304 692.4867 703.8740 750.3172 786.0471 792.8560 801.9226 810.6181 934.1729 947.7689 955.4730 978.9412 999.7989 1035.1202 1035.3818 1041.0087 1073.3271 1120.5957 1132.1780 1181.6503 1206.7677 1223.1595 1258.5978 1258.7101 1278.3533 1295.0198 1307.2230 1354.5855 1357.8374 1365.7601 1386.1989 1415.1438 1460.5795 1460.8154 1485.3557 1487.2581 1506.8630 1566.5366 1608.5122 3013.6663 3018.4131 3064.0289 3064.3256 3069.7851 3075.7839 3148.2313 3148.8852 3152.0767 3152.2247 3170.3713 3174.7435 16.5686 13.1485 10.9549 3.7156 3.8597 3.7096 2.6060 5.3185 17.7362 4.3719 4.3530 5.0555 6.4691 3.9243 5.7412 2.9898 2.8251 2.7645 4.9802 4.4687 7.1632 6.6367 4.5374 3.8459 4.5616 1.1210 1.1690 1.2377 1.6900 1.3152 1.5678 2.2776 4.6968 1.4212 4.5606 1.9140 2.5692 2.3949 1.6147 1.3119 1.6199 1.1202 2.1477 1.1609 1.1588 1.3565 1.1843 1.3436 1.2501 1.4498 5.9021 1.6850 3.3147 1.0913 1.0941 1.0830 2.4446 1.1176 7.2174 6.1089 1.0603 1.0613 1.0572 1.0588 1.1019 1.1031 1.1104 1.1110 1.0890 1.0881 1.0959 1.0968 0.0088 0.0087 0.0103 0.0079 0.0185 0.0336 0.0273 0.0940 0.3789 0.1142 0.1516 0.2064 0.2916 0.2455 0.4855 0.2973 0.3237 0.4151 0.8413 0.8880 1.6502 1.7549 1.2820 1.1226 1.5131 0.4081 0.4330 0.4689 0.6543 0.6762 0.8297 1.2251 2.6520 0.8370 2.8791 1.2089 1.6404 1.6256 1.1947 0.9908 1.3327 0.9612 1.8932 1.0835 1.0817 1.3060 1.1702 1.3528 1.3514 1.5749 6.4865 1.9077 3.9111 1.3717 1.3756 1.4077 3.1859 1.4951 10.4354 9.3124 5.6737 5.6971 5.8477 5.8578 6.1181 6.1488 6.4840 6.4905 6.3748 6.3700 6.4901 6.5131 0.9794 0.5567 1.3607 0.6144 1.2028 1.2518 1.7803 0.1228 0.0092 2.4003 16.4610 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