Gaussian 09 GINC-KIMIK2031 CBGUSER 000244006 EM64L-G09RevD.01 19-Jan-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 291.92569999999984 0 1 AuxInfo=1/0/N:6,13,11,12,9,10,7,8,3,5,4,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27BrBrCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s4;s5;s5;s9;s10;s11s12;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24489.inp" -scrdir="/scratch/" chk=000244006.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 000244006 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 79 79 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R27 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 7 8 4 5 6 14 7 8 15 9 10 16 17 18 19 20 21 22 11 23 12 24 13 25 13 26 27 1.9689 1.9719 1.5589 1.5168 1.533 1.122 1.5285 1.5277 1.1253 1.4032 1.4034 1.0957 1.0984 1.0955 1.1055 1.1044 1.1056 1.1063 1.3974 1.088 1.3974 1.09 1.3984 1.0888 1.3983 1.089 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 4 4 4 5 5 6 3 3 3 7 7 8 3 3 9 3 3 3 16 16 17 1 1 1 4 4 19 2 2 2 4 4 21 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 14 6 14 14 7 8 15 8 15 15 9 10 10 16 17 18 17 18 18 4 19 20 19 20 20 4 21 22 21 22 22 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 110.2275 111.7799 108.0957 110.0463 108.9266 107.6698 109.964 111.7968 107.6458 111.9085 108.757 106.5779 121.1487 119.4703 119.3807 112.3975 110.64 111.8309 106.949 107.6623 107.0829 111.6274 106.5612 105.8992 112.5773 111.7976 107.9982 113.1853 105.8446 105.9575 111.9351 111.5192 107.9963 120.219 120.1158 119.6644 120.2289 120.0615 119.7074 120.2262 119.8408 119.933 120.2128 119.7978 119.9893 119.7316 120.1322 120.1361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 14 14 14 4 4 6 6 14 14 4 4 4 5 5 5 14 14 14 3 3 3 8 8 8 15 15 15 3 3 3 7 7 7 15 15 15 3 3 10 10 3 3 9 9 5 5 23 23 5 5 24 24 9 9 25 25 10 10 26 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 8 15 7 8 15 7 8 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 176.4553 51.5083 -65.2142 -60.8189 174.2341 57.5116 57.5038 -67.4432 175.8343 68.8818 -110.9067 -54.8551 125.3563 -172.6749 7.5366 -52.6151 -172.0981 68.6238 70.214 -49.2691 -168.5471 -171.1914 69.3255 -49.9525 170.8475 -69.3554 52.4265 -64.2697 55.5275 177.3093 53.2046 173.0017 -65.2165 62.5652 -177.9181 -56.7995 -61.2954 58.2213 179.34 179.9317 -60.5516 60.567 179.9046 0.2156 -0.3067 -179.9956 -179.9031 0.6334 0.3046 -179.1589 0.1245 -179.8391 179.8148 -0.1487 -0.1203 179.9841 179.3451 -0.5504 0.0624 -179.9599 -179.974 0.0037 -0.0645 179.9578 179.8308 -0.1469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 162 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 27 27 27 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= 5460 NPrTT= 26391 LenC2= 5291 LenP2D= 18271. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 160 RedAO= T EigKep= 9.02D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00334 0.00498 0.00526 0.00585 0.01436 0.02061 0.02079 0.02091 0.02105 0.02112 0.02114 0.02117 0.02118 0.03406 0.03705 0.04050 0.04754 0.04908 0.05188 0.05354 0.05481 0.05590 0.05646 0.05822 0.06127 0.12377 0.14629 0.15234 0.15992 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16017 0.16106 0.16239 0.17208 0.17883 0.20303 0.21974 0.22002 0.22652 0.23267 0.23735 0.24412 0.25540 0.28060 0.29229 0.30027 0.30964 0.31129 0.31392 0.32103 0.32981 0.33077 0.33220 0.33644 0.33867 0.34261 0.34329 0.34881 0.34934 0.34980 0.35052 0.35136 0.41617 0.41699 0.45201 0.45767 0.45900 0.47478 RFO step: Lambda=-6.79366988D-08. 1 2 0.00098023 0.00000072 0.00000072 0.00000024 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 R27 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 A46 A47 A48 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 3.85509 3.86090 2.98067 2.89742 2.93521 2.09285 2.90046 2.90309 2.10227 2.68437 2.67934 2.09049 2.08589 2.08710 2.08034 2.07394 2.07776 2.07691 2.66835 2.07374 2.67251 2.07255 2.67384 2.07105 2.67048 2.07069 2.07044 1.92350 1.96659 1.87017 1.93133 1.88236 1.88657 1.94449 1.96522 1.86782 1.97121 1.87852 1.82747 2.11200 2.10488 2.06629 1.94862 1.91724 1.95596 1.87751 1.88571 1.87562 1.95438 1.82590 1.80208 1.96419 1.96554 1.94046 1.97021 1.81088 1.81807 1.95455 1.95538 1.94563 2.10940 2.09382 2.07991 2.11085 2.08139 2.09092 2.09802 2.09181 2.09335 2.09662 2.09045 2.09610 2.08517 2.09849 2.09952 -3.07979 0.96801 -1.03069 -0.91313 3.13467 1.13596 1.15970 -1.07568 -3.07439 1.16528 -1.98278 -1.02160 2.11353 -3.08179 0.05334 -0.91024 -2.99156 1.20798 1.25210 -0.82922 -2.91287 -2.97347 1.22840 -0.85525 2.98326 -1.24874 0.96141 -1.06776 0.98342 -3.08961 0.94066 2.99184 -1.08119 1.14104 -3.10596 -0.90488 -1.08024 0.95595 -3.12616 -3.11909 -1.08290 1.11818 3.13293 0.00181 -0.00234 -3.13346 -3.13211 0.01745 0.00319 -3.13044 0.00085 -3.13928 3.13205 -0.00808 -0.00255 -3.14147 3.13104 -0.00789 -0.00014 3.14154 3.13998 -0.00151 0.00098 -3.14071 3.13990 -0.00179 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00006 0.00002 0.00008 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 -0.00011 0.00005 0.00007 -0.00003 0.00016 0.00007 -0.00003 0.00005 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00003 0.00004 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00004 0.00009 -0.00010 0.00002 -0.00003 -0.00012 0.00010 0.00005 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00005 -0.00002 0.00000 0.00005 0.00000 0.00002 0.00010 0.00009 -0.00003 -0.00010 -0.00009 0.00004 -0.00004 0.00021 -0.00004 -0.00007 -0.00010 0.00007 0.00002 0.00001 -0.00003 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00066 -0.00060 -0.00060 -0.00053 -0.00047 -0.00047 -0.00051 -0.00045 -0.00045 0.00031 0.00033 0.00021 0.00023 0.00020 0.00022 0.00005 0.00003 0.00002 0.00013 0.00011 0.00010 0.00007 0.00005 0.00004 -0.00048 -0.00036 -0.00046 -0.00064 -0.00052 -0.00061 -0.00060 -0.00048 -0.00057 -0.00095 -0.00076 -0.00079 -0.00084 -0.00065 -0.00069 -0.00088 -0.00069 -0.00073 -0.00003 0.00005 -0.00005 0.00003 0.00003 -0.00002 0.00005 0.00000 0.00003 0.00003 -0.00005 -0.00005 -0.00003 -0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00012 -0.00003 0.00017 -0.00007 -0.00011 -0.00004 -0.00019 -0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00007 0.00003 0.00000 0.00005 0.00004 0.00003 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00006 0.00000 -0.00001 0.00013 -0.00001 -0.00004 0.00008 -0.00023 0.00024 -0.00016 0.00007 -0.00001 -0.00005 0.00005 0.00001 0.00001 0.00009 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 0.00006 0.00003 0.00016 -0.00017 0.00011 -0.00002 -0.00008 0.00018 0.00006 -0.00027 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00032 -0.00032 -0.00005 -0.00041 -0.00040 -0.00010 -0.00046 -0.00045 -0.00031 -0.00032 -0.00019 -0.00021 -0.00025 -0.00027 -0.00030 -0.00026 -0.00028 -0.00039 -0.00036 -0.00038 -0.00025 -0.00022 -0.00024 0.00020 0.00013 0.00005 0.00047 0.00040 0.00032 0.00060 0.00052 0.00044 -0.00057 -0.00041 -0.00058 -0.00079 -0.00063 -0.00080 -0.00077 -0.00060 -0.00077 0.00013 -0.00004 0.00014 -0.00003 -0.00015 0.00002 -0.00017 0.00000 -0.00008 -0.00007 0.00009 0.00010 0.00013 0.00009 -0.00004 -0.00009 0.00004 0.00010 0.00003 0.00008 -0.00006 -0.00012 -0.00002 -0.00008 -0.00011 -0.00009 0.00006 -0.00002 -0.00005 -0.00007 -0.00003 0.00004 -0.00009 0.00003 0.00002 0.00003 0.00008 0.00005 0.00000 0.00003 0.00002 0.00001 0.00004 0.00002 0.00001 0.00003 0.00002 0.00003 0.00005 0.00002 0.00003 -0.00004 -0.00004 -0.00004 0.00008 0.00002 0.00002 -0.00006 -0.00005 -0.00013 0.00028 -0.00015 0.00008 0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00009 0.00002 -0.00004 -0.00001 0.00006 0.00004 0.00004 -0.00008 0.00007 -0.00013 0.00007 0.00019 -0.00013 0.00011 -0.00005 -0.00019 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00063 -0.00092 -0.00092 -0.00058 -0.00088 -0.00087 -0.00061 -0.00091 -0.00090 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00005 -0.00025 -0.00023 -0.00026 -0.00027 -0.00025 -0.00028 -0.00019 -0.00017 -0.00020 -0.00028 -0.00024 -0.00041 -0.00016 -0.00012 -0.00029 0.00000 0.00004 -0.00013 -0.00152 -0.00116 -0.00137 -0.00163 -0.00128 -0.00149 -0.00165 -0.00129 -0.00150 0.00010 0.00001 0.00010 0.00001 -0.00013 -0.00001 -0.00012 0.00000 -0.00005 -0.00004 0.00004 0.00005 0.00010 0.00006 -0.00002 -0.00006 0.00002 0.00008 0.00001 0.00007 -0.00005 -0.00010 -0.00001 -0.00007 3.85498 3.86081 2.98073 2.89740 2.93516 2.09278 2.90043 2.90314 2.10218 2.68441 2.67936 2.09052 2.08597 2.08716 2.08033 2.07396 2.07778 2.07693 2.66839 2.07376 2.67252 2.07258 2.67386 2.07107 2.67052 2.07072 2.07046 1.92347 1.96655 1.87013 1.93141 1.88238 1.88659 1.94443 1.96517 1.86769 1.97150 1.87838 1.82755 2.11202 2.10485 2.06630 1.94858 1.91722 1.95606 1.87753 1.88567 1.87561 1.95444 1.82594 1.80211 1.96411 1.96561 1.94033 1.97027 1.81107 1.81794 1.95466 1.95533 1.94544 2.10941 2.09383 2.07990 2.11084 2.08138 2.09094 2.09800 2.09182 2.09336 2.09663 2.09046 2.09609 2.08519 2.09849 2.09951 -3.08042 0.96709 -1.03161 -0.91371 3.13379 1.13509 1.15909 -1.07659 -3.07529 1.16528 -1.98277 -1.02157 2.11356 -3.08184 0.05329 -0.91049 -2.99179 1.20772 1.25183 -0.82947 -2.91315 -2.97366 1.22823 -0.85545 2.98298 -1.24898 0.96100 -1.06792 0.98330 -3.08990 0.94066 2.99189 -1.08132 1.13951 -3.10712 -0.90626 -1.08188 0.95467 -3.12765 -3.12074 -1.08419 1.11668 3.13303 0.00182 -0.00225 -3.13345 -3.13224 0.01744 0.00306 -3.13044 0.00081 -3.13932 3.13209 -0.00803 -0.00245 -3.14141 3.13102 -0.00795 -0.00012 -3.14157 3.14000 -0.00145 0.00093 -3.14081 3.13989 -0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000014 0.008178 0.000980 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.381212e-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 R27 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 7 8 4 5 6 14 7 8 15 9 10 16 17 18 19 20 21 22 11 23 12 24 13 25 13 26 27 2.04 2.0431 1.5773 1.5332 1.5532 1.1075 1.5349 1.5363 1.1125 1.4205 1.4178 1.1062 1.1038 1.1044 1.1009 1.0975 1.0995 1.0991 1.412 1.0974 1.4142 1.0967 1.4149 1.0959 1.4132 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 4 4 4 5 5 6 3 3 3 7 7 8 3 3 9 3 3 3 16 16 17 1 1 1 4 4 19 2 2 2 4 4 21 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 6 14 6 14 14 7 8 15 8 15 15 9 10 10 16 17 18 17 18 18 4 19 20 19 20 20 4 21 22 21 22 22 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 110.2087 112.6773 107.1529 110.6571 107.8511 108.0926 111.4113 112.5988 107.0183 112.9421 107.6315 104.7063 121.0089 120.6005 118.3896 111.6478 109.8495 112.0685 107.5734 108.0431 107.4651 111.978 104.6164 103.2513 112.5398 112.617 111.1802 112.8846 103.7558 104.1677 111.9874 112.0349 111.4766 120.8598 119.9673 119.1702 120.9429 119.2547 119.8008 120.2079 119.8517 119.9403 120.1277 119.7742 120.0979 119.4717 120.2349 120.2934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 14 14 14 4 4 6 6 14 14 4 4 4 5 5 5 14 14 14 3 3 3 8 8 8 15 15 15 3 3 3 7 7 7 15 15 15 3 3 10 10 3 3 9 9 5 5 23 23 5 5 24 24 9 9 25 25 10 10 26 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 8 15 7 8 15 7 8 15 9 10 9 10 9 10 16 17 18 16 17 18 16 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 -176.4588 55.4631 -59.0544 -52.3185 179.6034 65.0859 66.4459 -61.6322 -176.1497 66.7655 -113.6047 -58.5331 121.0966 -176.5735 3.0562 -52.1528 -171.4037 69.2121 71.7399 -47.511 -166.8951 -170.3672 70.3819 -49.0023 170.9282 -71.5475 55.0848 -61.1782 56.3461 -177.0217 53.8957 171.42 -61.9477 65.3765 -177.9583 -51.8458 -61.8934 54.7718 -179.1158 -178.7107 -62.0455 64.0669 179.5035 0.1037 -0.1343 -179.534 -179.4566 0.9997 0.1827 -179.361 0.0489 -179.8674 179.4533 -0.4629 -0.1459 -179.9931 179.3953 -0.4519 -0.0083 -180.0029 179.9079 -0.0867 0.0561 -179.9493 179.9029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.92569999999984 AuxInfo=1/0/N:6,13,11,12,9,10,7,8,3,5,4,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27BrBrCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s4;s5;s5;s9;s10;s11s12;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.311518 0.000000 4.307722 3.357714 0.000000 2.903654 2.931591 1.558925 0.000000 5.422029 3.812947 1.516772 2.523077 0.000000 4.762295 4.784137 1.533032 2.560063 2.498977 0.000000 1.968917 3.330074 2.528548 1.528467 3.867561 3.019369 0.000000 3.329044 1.971853 2.555952 1.527734 2.924116 3.914110 2.532340 0.000000 5.864917 4.929370 2.543855 3.170669 1.403159 3.031041 4.589604 3.616982 0.000000 6.374871 3.714863 2.522775 3.528383 1.403355 3.615336 4.789624 3.457871 2.422893 0.000000 7.106560 5.767548 3.825685 4.444473 2.427992 4.342020 5.918169 4.581197 1.397357 2.795009 0.000000 7.532279 4.773371 3.811869 4.706015 2.428310 4.767719 6.074425 4.456959 2.795333 1.397390 2.418731 0.000000 7.856570 5.705368 4.324225 5.083099 2.807560 5.065455 6.556681 4.941155 2.423957 2.423724 1.398406 1.398293 0.000000 4.628702 2.915894 1.121965 2.185312 2.159482 2.157115 2.730639 2.848330 3.448244 2.580448 4.585160 3.975190 4.797651 0.000000 2.998766 3.905132 2.181777 1.125319 2.788177 2.762591 2.169956 2.140408 2.902980 4.009350 4.162645 4.996304 5.062530 3.102339 0.000000 4.740742 5.420860 2.197906 2.781486 2.860484 1.095695 3.319828 4.188056 2.878891 4.169097 4.183637 5.155751 5.165289 3.091683 2.522879 0.000000 5.849026 5.398132 2.178020 3.513290 2.670153 1.098395 4.052485 4.717357 3.171605 3.543417 4.279963 4.561996 4.870750 2.556272 3.732235 1.763153 0.000000 4.510189 4.981964 2.190771 2.898500 3.458065 1.095534 2.768426 4.321411 4.099053 4.463781 5.428425 5.708491 6.115647 2.445587 3.235204 1.768939 1.764549 0.000000 2.517848 2.851638 2.882750 2.203576 4.241020 3.530362 1.105482 2.788963 5.208453 4.891560 6.485755 6.234663 6.927440 2.630965 3.113607 4.089768 4.425787 3.152564 0.000000 2.507532 4.300820 2.733322 2.193071 4.172601 2.613997 1.104404 3.501050 4.795624 5.217704 6.184142 6.516440 6.930058 2.999602 2.561792 2.842617 3.638152 2.068855 1.787814 0.000000 2.863263 2.510188 3.530206 2.195058 3.943437 4.743881 2.799340 1.105611 4.431916 4.517262 5.343681 5.414628 5.782094 3.857926 2.498647 4.872663 5.642160 5.049951 3.114320 3.831199 0.000000 4.301854 2.512256 2.799101 2.190353 2.550487 4.196696 3.501128 1.106255 3.042004 2.927872 3.752114 3.660461 4.022446 3.220585 2.492931 4.390848 4.843247 4.832909 3.819823 4.358390 1.789395 0.000000 5.478376 5.402581 2.756854 3.101993 2.164418 2.859428 4.381760 3.836932 1.088035 3.411717 2.154380 3.883345 3.406932 3.827046 2.501056 2.327705 3.182007 3.864530 5.183544 4.440475 4.490168 3.450137 0.000000 6.406091 3.226440 2.721860 3.721576 2.165642 3.888992 4.742793 3.555927 3.413127 1.090000 3.884950 2.156493 3.408843 2.307950 4.453884 4.652415 3.824978 4.530786 4.595276 5.217492 4.628396 3.259195 4.316623 0.000000 7.652544 6.713561 4.698991 5.178762 3.413219 5.032483 6.629487 5.359911 2.156881 3.883789 1.088781 3.405881 2.158809 5.553607 4.694250 4.665771 4.978369 6.115811 7.304040 6.837571 5.995992 4.522040 2.477616 4.973728 0.000000 8.344776 5.137771 4.678571 5.574029 3.413465 5.677303 6.875535 5.168547 3.884371 2.156668 3.406521 1.089042 2.159524 4.641330 5.968256 6.159164 5.406528 6.554131 6.902726 7.365905 6.106577 4.384708 4.972386 2.478769 4.306589 0.000000 8.859995 6.616499 5.412109 6.133948 3.895455 6.116791 7.621976 5.899898 3.409815 3.409668 2.160198 2.160138 1.087896 5.862352 6.065489 6.171032 5.863869 7.175872 7.991128 8.007993 6.679164 4.916852 4.304267 4.306294 2.487816 2.488826 0.000000 0.6239834 0.2520439 0.2023541 -9.90885 -9.90722 -9.90705 -9.90662 -9.90411 -9.89403 -0.80387 -0.78419 -0.75262 -0.73677 -0.68574 -0.68394 -0.66089 -0.61712 -0.58449 -0.55548 -0.53972 -0.50979 -0.47144 -0.44768 -0.42911 -0.42261 -0.41263 -0.39854 -0.38652 -0.37661 -0.37134 -0.35873 -0.35128 -0.34259 -0.33180 -0.33069 -0.31722 -0.31019 -0.29859 -0.28951 -0.25081 -0.24549 -0.24175 -0.23996 -0.23265 -0.22560 -0.04808 -0.04227 -0.04061 -0.03280 0.02374 0.02983 0.03544 0.04983 0.06059 0.06684 0.09262 0.09557 0.10156 0.10596 0.11474 0.11970 0.12479 0.13116 0.14149 0.14651 0.15723 0.16084 0.16964 0.17288 0.17696 0.18350 0.19191 0.20594 0.21145 0.21785 0.22728 0.24975 0.25279 0.27419 0.27548 0.27938 0.29714 0.30485 0.31154 0.32485 0.32812 0.33496 0.34188 0.34496 0.36751 0.37075 0.37879 0.38672 0.39021 0.40017 0.40748 0.42018 0.42432 0.42982 0.43672 0.44551 0.46189 0.46544 0.47554 0.48427 0.48800 0.49801 0.50497 0.51711 0.53863 0.54311 0.57334 0.59540 0.61213 0.62868 0.64475 0.66045 0.67354 0.70027 0.74879 0.78649 0.87967 0.90528 0.91793 0.93251 0.94058 0.97254 1.01278 1.02947 1.03637 1.07659 1.08275 1.09464 1.10507 1.11470 1.14254 1.16109 1.19416 1.22426 1.23346 1.28975 1.30230 1.34887 1.43436 1.52236 6.86884 7.09581 22.32621 22.47887 22.55174 22.55764 22.59627 22.61917 22.64466 22.65674 22.68754 22.70110 22.79548 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 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0.89733 0.15759 0.17822 0.02002 0.50925 0.25490 0.50481 0.24636 0.51515 0.27049 0.51160 0.24563 0.51680 0.26716 0.50530 0.20064 0.51165 0.18819 0.50678 0.18856 0.50710 0.17942 0.52088 0.24369 0.51825 0.22531 0.51956 0.25072 0.51918 0.24832 0.51928 0.24687 2.2524 1.8023 -0.5015 2.9279 -105.7074 -100.1787 -94.0629 -6.1363 -2.6185 1.7688 -5.7244 -0.1957 5.9201 -6.1363 -2.6185 1.7688 254.8084 69.1575 -29.8547 59.0450 10.5775 -8.1196 66.0130 20.3038 -15.2580 -13.7748 -4025.9874 -1071.6200 -683.1116 -137.0570 -28.9472 -96.8429 164.5053 4.6997 125.5812 -825.1386 -731.3107 -285.1510 64.8001 22.4719 -21.9385 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 0 291.92569999999984 AuxInfo=1/0/N:6,13,11,12,9,10,7,8,3,5,4,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27BrBrCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s4;s5;s5;s9;s10;s11s12;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.383748 0.000000 4.413874 3.464783 0.000000 2.976768 2.995907 1.577305 0.000000 5.510808 4.032638 1.533249 2.551386 0.000000 4.862208 4.855647 1.553244 2.605679 2.538443 0.000000 2.040023 3.407840 2.571237 1.534858 3.915443 3.013366 0.000000 3.375409 2.043098 2.590417 1.536250 3.007217 3.972930 2.560097 0.000000 5.879462 5.153252 2.571533 3.185449 1.420510 3.108090 4.580510 3.700015 0.000000 6.542497 4.036281 2.564057 3.600876 1.417845 3.645595 4.922258 3.592365 2.437901 0.000000 7.133381 6.060875 3.872231 4.483303 2.463613 4.423629 5.938080 4.701945 1.412030 2.819153 0.000000 7.692404 5.145419 3.869497 4.790327 2.464220 4.819008 6.208374 4.619997 2.820664 1.414232 2.442653 0.000000 7.955524 6.062723 4.385795 5.154597 2.852578 5.140071 6.643239 5.098588 2.450785 2.450164 1.414935 1.413155 0.000000 4.771707 2.952999 1.107489 2.178255 2.149056 2.169684 2.832957 2.815418 3.455369 2.600519 4.612016 4.012775 4.838841 0.000000 3.046955 3.947064 2.180050 1.112474 2.746825 2.856535 2.151225 2.113148 2.842437 3.993363 4.112160 4.981332 5.034332 3.077099 0.000000 4.773111 5.512664 2.214513 2.817997 2.907274 1.106240 3.241856 4.263362 2.963181 4.211533 4.272441 5.219617 5.249515 3.100659 2.629188 0.000000 5.959112 5.482526 2.189808 3.551921 2.686941 1.103805 4.070456 4.770215 3.240240 3.530414 4.348122 4.570296 4.915589 2.571789 3.800344 1.783116 0.000000 4.653608 4.980884 2.218429 2.957322 3.501689 1.104447 2.786115 4.362981 4.182499 4.497488 5.517664 5.762429 6.195571 2.467403 3.373367 1.788972 1.780436 0.000000 2.550890 2.929055 2.942678 2.205241 4.343026 3.499697 1.100867 2.823556 5.255812 5.103901 6.577474 6.458932 7.099591 2.770516 3.090522 3.996691 4.436387 3.090581 0.000000 2.528352 4.405484 2.809699 2.203598 4.218309 2.637746 1.097480 3.524519 4.753950 5.352138 6.160606 6.636216 6.983555 3.187028 2.530223 2.719199 3.700974 2.181025 1.813672 0.000000 2.871406 2.539975 3.556741 2.198588 4.010004 4.796535 2.803194 1.099503 4.492740 4.641232 5.443877 5.569644 5.926218 3.829326 2.478530 4.938819 5.689170 5.092174 3.111074 3.814128 0.000000 4.359223 2.545856 2.802129 2.198837 2.612014 4.264754 3.521638 1.099056 3.168689 2.987434 3.919355 3.776392 4.185334 3.107747 2.492850 4.516206 4.891275 4.875887 3.839352 4.377686 1.817053 0.000000 5.429791 5.573943 2.782383 3.095127 2.186178 2.957257 4.312975 3.891533 1.097376 3.437361 2.169921 3.917929 3.438879 3.837474 2.440505 2.436976 3.285291 3.971396 5.159818 4.324163 4.518988 3.577818 0.000000 6.628175 3.548848 2.758358 3.805168 2.175545 3.896969 4.922725 3.685729 3.432412 1.096749 3.915869 2.178215 3.442011 2.329858 4.456424 4.677079 3.782808 4.538603 4.862940 5.416710 4.757822 3.267278 4.345964 0.000000 7.632694 6.996751 4.746507 5.208587 3.453143 5.124352 6.617425 5.473045 2.176122 3.915092 1.095950 3.436997 2.179690 5.583471 4.640970 4.764457 5.066127 6.217448 7.361836 6.767827 6.086608 4.705608 2.492437 5.011809 0.000000 8.540824 5.537056 4.740308 5.671149 3.452355 5.722237 7.041879 5.343929 3.916406 2.177114 3.438167 1.095763 2.179626 4.685754 5.964079 6.219347 5.402167 6.598923 7.169350 7.522738 6.282158 4.489465 5.013688 2.503451 4.346125 0.000000 8.958797 6.997080 5.481419 6.212928 3.948205 6.198122 7.714959 6.069142 3.444140 3.444508 2.182585 2.181607 1.095627 5.912780 6.041952 6.262381 5.915596 7.262402 8.175958 8.061730 6.838185 5.094357 4.342195 4.348467 2.513622 2.515323 0.000000 0.5740164 0.2428881 0.1933590 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= 159 159 159 159 159 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5460 NPrTT= 26391 LenC2= 5283 LenP2D= 18172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 160 RedAO= T EigKep= 9.75D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 159 159 159 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -453.495439349502 -453.560215163458 -0.064775813956 -453.714729963073 -0.154514799616 -453.719961117493 -0.005231154420 -453.725024705250 -0.005063587757 -453.725526208403 -0.000501503153 -453.725548335533 -0.000022127130 -453.725549425418 -0.000001089885 -453.725549495603 -0.000000070186 -453.725549505668 -0.000000010064 -453.725549506698 -0.000000001030 -453.725549506807 -0.000000000110 -453.725549506828 -0.000000000021 -453.725549507 13 4.340084528742e+02 -2.502778941867e+03 8.844610132905e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137524. IVT= 97324 IEndB= 97324 NGot= 939524096 MDV= 856473133 LenX= 856473133 LenY= 856447092 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.86144510e-01 7.09075383e-01 -1.97317525e-01 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 35 35 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014946778 -0.004948532 -0.010013835 -0.002212616 -0.008947481 0.015498628 -0.000714813 0.001285083 0.007463179 -0.000450526 0.001479586 -0.001795554 -0.008552567 0.000660096 0.008454624 -0.000092887 0.007185022 0.003779221 0.005030891 0.013161094 0.011596500 0.004449195 -0.005168981 -0.024559069 -0.002754210 0.002466225 -0.003839505 -0.000101480 -0.001291243 0.005363959 0.002830865 0.002965449 -0.009875537 0.006719932 -0.006003767 0.006482256 0.009558333 -0.003604709 -0.002395334 0.001774830 0.000103066 -0.008865554 -0.001310584 -0.003516601 0.007921007 -0.000563852 0.001021850 -0.006601636 0.003066234 0.001032637 0.002154760 -0.004386318 0.003196047 0.002432714 0.001392703 -0.001815336 -0.003012430 -0.000777345 -0.003642112 -0.002993436 -0.000096779 0.002295133 0.003334142 -0.002429468 0.002002370 0.003241777 -0.002869418 0.003390326 -0.003898841 -0.002044654 -0.000139659 0.003217385 0.001903877 0.001108940 -0.004456978 0.002715426 -0.002606935 0.002859260 0.004862010 -0.001667568 -0.001491704 0.024559069 0.005869063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -453.732117187317 -453.732126284305 -0.000009096988 -453.732126265444 0.000000018861 -453.732126353104 -0.000000087660 -453.732126361199 -0.000000008095 -453.732126363107 -0.000000001908 -453.732126363136 -0.000000000029 -453.732126363169 -0.000000000033 -453.732126363 8 4.335372669244e+02 -2.480033601961e+03 8.733293854856e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137524. IVT= 97324 IEndB= 97324 NGot= 939524096 MDV= 856473133 LenX= 856473133 LenY= 856447092 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= 12880 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 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 -9.957630 -9.953863 -9.940843 -9.928224 -9.923332 -9.914877 -9.913733 -9.913444 -9.913261 -9.911257 -9.900261 -0.796628 -0.777017 -0.741583 -0.730839 -0.685703 -0.681675 -0.660626 -0.621160 -0.585419 -0.555436 -0.540305 -0.511490 -0.469849 -0.447218 -0.428844 -0.421672 -0.412781 -0.398820 -0.385327 -0.377271 -0.368948 -0.362493 -0.345103 -0.343660 -0.331971 -0.329500 -0.317080 -0.309995 -0.299237 -0.291726 -0.249797 -0.244673 -0.242483 -0.240632 -0.233723 -0.227382 -0.062675 -0.056532 -0.046959 -0.041255 0.025643 0.029965 0.035854 0.049861 0.057749 0.064911 0.085986 0.091420 0.098641 0.108430 0.112522 0.116862 0.120601 0.126063 0.138026 0.142788 0.152995 0.159203 0.163632 0.168316 0.173698 0.175683 0.184822 0.200881 0.204234 0.216798 0.219929 0.243205 0.248518 0.269467 0.270723 0.276421 0.291449 0.301222 0.303894 0.318685 0.327262 0.332706 0.333324 0.341601 0.361673 0.364810 0.372866 0.382784 0.384984 0.397207 0.404476 0.412408 0.419099 0.426978 0.429769 0.438031 0.456925 0.463644 0.472232 0.478709 0.483081 0.493265 0.503001 0.515821 0.525331 0.535293 0.558969 0.586384 0.600471 0.614464 0.628894 0.648451 0.664313 0.696900 0.743396 0.776492 0.878898 0.896875 0.905067 0.922414 0.930917 0.969349 1.008580 1.024731 1.037802 1.069505 1.078029 1.089495 1.098420 1.118837 1.142006 1.162824 1.183843 1.213703 1.231860 1.256631 1.290150 1.339376 1.426707 1.510170 6.558316 6.737200 22.319118 22.469098 22.541543 22.549039 22.584724 22.607958 22.633059 22.647851 22.672472 22.691090 22.773220 15.957799 15.957861 15.958263 15.958085 15.955201 15.955652 15.955576 15.954728 15.956264 15.954750 15.956636 1.305125 1.265506 0.686416 1.093380 1.298364 1.589924 1.413324 1.279192 1.402132 1.393257 1.435031 1.286762 0.972505 0.982199 1.075467 1.147065 1.238840 1.159375 1.149187 1.172978 1.022854 1.140827 0.975358 1.232847 1.105467 1.048781 1.190841 1.218097 1.327680 1.293010 0.749395 0.735366 0.764647 0.784571 1.110963 1.201088 1.331427 1.289195 1.362505 1.422494 0.399996 0.348175 0.396102 0.366379 0.435668 0.396047 1.603443 1.011177 1.060082 1.020029 1.103819 1.096829 1.002302 1.209427 1.137205 1.218309 1.061703 1.239841 1.227935 1.028461 1.073742 1.329241 1.218877 1.246884 1.259526 1.310987 1.085628 1.307694 1.143839 1.263814 1.237088 1.403416 1.267059 1.515009 1.387450 1.375968 1.632686 1.633351 1.538499 1.512329 1.542087 1.656710 1.845068 1.867548 1.707919 1.628291 1.915047 1.741834 1.632360 1.809230 1.880541 2.326334 1.825762 1.349854 1.381121 1.959051 1.622575 1.687856 1.372698 1.559968 1.709325 1.746696 1.635581 1.861027 2.203031 2.910241 2.013423 2.170661 2.130561 2.447156 2.273501 2.339027 2.988625 2.834885 3.005027 2.986069 2.959014 2.957821 3.088382 3.078819 2.970258 2.682064 2.690940 2.764689 2.768043 2.672054 2.732424 2.651511 2.578215 2.669356 2.827090 2.725462 2.691523 2.723622 2.884642 2.980477 3.121924 3.188827 57.405393 57.411384 57.406484 57.406291 57.394472 57.396875 57.389256 57.391776 57.389408 57.391654 57.382328 4.335372669244D+02 PT1234.400S 2018-01-19T23:33:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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-0.07661 0.07326 -0.00281 0.00181 0.00556 0.00756 0.00204 0.00161 -0.00526 -0.00220 -0.00146 0.00472 -0.02798 -0.02994 0.13718 0.00017 -0.00316 0.09886 0.02094 -0.53776 0.39610 0.05843 0.03363 0.40996 -0.08579 -0.53040 0.07481 -0.10476 -0.22351 0.26182 0.37938 0.25054 -0.11155 -0.48581 -0.01980 -0.24529 0.43760 0.10550 -0.47714 -0.76211 -0.78774 -0.38651 -0.02238 0.02231 0.10387 0.34870 0.14093 0.56910 0.14157 -0.01155 -0.57251 0.09173 -2.21477 -1.39031 -0.19445 -0.91658 -0.43060 0.19309 -0.42725 0.10972 -0.23506 0.20154 -0.03728 -0.12325 0.37896 0.45213 0.44365 0.09932 0.16899 0.51694 0.36471 -0.04680 0.93627 -0.13043 0.17432 -0.18555 0.95159 -2.97681 -2.33757 -0.03905 -0.23778 0.12432 0.35087 -0.01639 0.23869 0.08574 -0.58954 -0.46626 0.75336 0.58291 0.50281 -0.02483 -0.53955 0.79818 0.12841 0.12048 -1.43565 -1.15266 1.09069 0.93120 0.68101 0.74920 3.15297 0.44710 1.21372 0.42611 0.91935 -2.01804 0.01566 -0.08444 -0.10020 0.06159 -0.10535 -0.01927 0.02702 -0.03578 0.01209 -0.02057 -0.02046 -0.06708 -0.03834 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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0.41078 0.02547 0.02642 0.02646 1.21272 0.76835 1.34988 1.29689 1.01014 0.54928 0.52449 0.25393 0.03155 0.02938 0.02308 1.17433 0.81401 0.71978 0.63755 0.84367 0.86219 0.91095 0.04115 0.03714 0.16853 1.17437 0.81407 0.72834 0.54707 0.84752 0.85278 0.90722 -0.01488 -0.02070 0.21422 1.17442 0.81393 0.75410 0.41047 0.87725 0.80369 0.89401 -0.09801 0.09876 -0.23008 1.17425 0.81430 0.72323 0.71747 0.92843 0.85628 0.92151 0.25068 0.13371 0.22544 1.17447 0.81406 0.72506 0.85082 0.79582 0.92809 0.85540 0.10749 0.25708 0.21856 1.17448 0.81406 0.72668 0.83688 0.97678 0.88187 0.71746 0.30375 0.12501 0.12971 1.17437 0.81403 0.74992 0.54619 0.90101 0.81335 0.90293 0.12344 0.23078 0.13304 1.17440 0.81403 0.75289 0.56038 0.89500 0.80125 0.91430 0.10546 0.19756 0.22023 1.17442 0.81412 0.75453 0.53552 0.89145 0.79705 0.91515 0.03670 0.17560 0.15235 1.17442 0.81413 0.75588 0.52434 0.89704 0.80241 0.90281 0.08185 0.22149 0.05039 1.17442 0.81417 0.75499 0.53892 0.91015 0.79974 0.89255 0.15262 0.18519 0.01994 0.51413 0.24934 0.50937 0.24198 0.51074 0.27668 0.50928 0.24927 0.51259 0.26824 0.50670 0.19799 0.51350 0.18177 0.50792 0.18893 0.50930 0.18047 0.51678 0.25488 0.51520 0.23899 0.51604 0.25754 0.51572 0.25454 0.51559 0.25362 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 27 Br Br C C C C C C C C C C C H H H H H H H H H H H H H H -0.027646 -0.049683 -0.209301 -0.050009 0.501465 -0.745296 -0.726851 -0.686676 -0.389044 -0.435500 -0.246900 -0.224761 -0.242683 0.236525 0.248645 0.212580 0.241452 0.219176 0.295308 0.304726 0.303147 0.310232 0.228339 0.245804 0.226418 0.229741 0.230793 0.00000 1.03740558e+00 7.77109031e-01 -2.19456197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6368 1.9752 -0.5578 3.3415 -106.3658 -100.5534 -95.1138 -6.9837 -2.6756 2.2877 -5.6881 0.1243 5.5638 -6.9837 -2.6756 2.2877 272.3130 70.4282 -27.5974 62.2156 11.9384 -5.0506 72.5537 21.7121 -15.3628 -14.9268 -4204.0341 -1082.7973 -768.3329 -171.1053 -51.6076 -125.3442 178.3019 -6.6871 137.9741 -859.8693 -775.7714 -304.7242 70.7278 22.4801 -29.5426 0 -453.7321264 8.317E-9 1.544E-5 -4.228983,0.0924093,4.1365737,-5.1921754,-1.9892778,1.7008236 C01 [X(C11H14Br2)] 1.0374056 0.777109 -0.2194562 @ -0.000003334 0.000007217 0.000007761 0.000039074 -0.000006220 -0.000005336 0.000026267 0.000016362 0.000028233 -0.000049098 -0.000040291 -0.000012978 -0.000023647 -0.000018053 0.000004348 -0.000018141 -0.000036648 0.000009490 0.000010183 0.000013732 -0.000033026 0.000004764 0.000004681 0.000015758 0.000000642 0.000010593 0.000002126 0.000011467 0.000003630 -0.000010684 0.000001662 0.000010457 -0.000011565 -0.000009305 -0.000001351 0.000001222 -0.000001873 0.000008865 -0.000013507 -0.000001948 -0.000006984 -0.000022796 -0.000005033 0.000016730 0.000034602 -0.000007469 -0.000001415 -0.000000271 0.000017949 0.000003397 0.000023953 -0.000019030 0.000005369 0.000017880 0.000009833 -0.000004367 0.000002860 -0.000009253 0.000000088 0.000017578 0.000016774 -0.000005878 -0.000014772 0.000001735 -0.000008674 -0.000013094 -0.000006711 0.000013122 -0.000003835 -0.000003532 -0.000007964 0.000006269 -0.000001439 0.000016238 -0.000010484 0.000009903 -0.000004294 -0.000008276 0.000009560 0.000011660 -0.000011456 291.92569999999984 AuxInfo=1/0/N:6,13,11,12,9,10,7,8,3,5,4,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27BrBrCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s4;s5;s5;s9;s10;s11s12;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000244006 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14Br2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.92569999999984 0 1 AuxInfo=1/0/N:6,13,11,12,9,10,7,8,3,5,4,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27BrBrCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s4;s5;s5;s9;s10;s11s12;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25007.inp" -scrdir="/scratch/" chk=000244006-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244006 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 79 79 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000348 0.000076 0.055588 0.014697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.289794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.4348419436 160 358 160 47 47 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 27 27 27 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 0 291.92569999999984 AuxInfo=1/0/N:6,13,11,12,9,10,7,8,3,5,4,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27BrBrCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s4;s5;s5;s9;s10;s11s12;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.383748 0.000000 4.413874 3.464782 0.000000 2.976768 2.995906 1.577305 0.000000 5.510808 4.032639 1.533250 2.551386 0.000000 4.862208 4.855647 1.553244 2.605679 2.538443 0.000000 2.040023 3.407839 2.571236 1.534858 3.915442 3.013366 0.000000 3.375409 2.043098 2.590417 1.536250 3.007218 3.972930 2.560097 0.000000 5.879462 5.153252 2.571533 3.185449 1.420509 3.108090 4.580509 3.700015 0.000000 6.542497 4.036280 2.564058 3.600876 1.417845 3.645595 4.922257 3.592364 2.437901 0.000000 7.133381 6.060875 3.872231 4.483302 2.463612 4.423629 5.938079 4.701945 1.412030 2.819152 0.000000 7.692404 5.145419 3.869498 4.790327 2.464220 4.819008 6.208373 4.619997 2.820664 1.414232 2.442653 0.000000 7.955524 6.062723 4.385796 5.154597 2.852578 5.140071 6.643239 5.098588 2.450785 2.450163 1.414935 1.413155 0.000000 4.771706 2.952999 1.107490 2.178256 2.149057 2.169683 2.832956 2.815419 3.455370 2.600519 4.612016 4.012775 4.838841 0.000000 3.046954 3.947064 2.180050 1.112475 2.746825 2.856535 2.151224 2.113148 2.842438 3.993364 4.112160 4.981332 5.034332 3.077100 0.000000 4.773112 5.512664 2.214513 2.817998 2.907274 1.106240 3.241857 4.263363 2.963182 4.211533 4.272441 5.219618 5.249515 3.100660 2.629188 0.000000 5.959111 5.482525 2.189808 3.551921 2.686941 1.103805 4.070456 4.770215 3.240241 3.530414 4.348123 4.570296 4.915589 2.571789 3.800345 1.783117 0.000000 4.653608 4.980883 2.218429 2.957323 3.501690 1.104448 2.786115 4.362981 4.182500 4.497488 5.517664 5.762429 6.195571 2.467403 3.373367 1.788973 1.780436 0.000000 2.550890 2.929055 2.942677 2.205241 4.343026 3.499696 1.100867 2.823557 5.255812 5.103900 6.577474 6.458932 7.099591 2.770516 3.090522 3.996691 4.436387 3.090581 0.000000 2.528352 4.405484 2.809699 2.203599 4.218310 2.637746 1.097481 3.524520 4.753950 5.352139 6.160607 6.636216 6.983555 3.187029 2.530223 2.719199 3.700974 2.181025 1.813672 0.000000 2.871405 2.539975 3.556741 2.198588 4.010004 4.796535 2.803194 1.099504 4.492740 4.641232 5.443877 5.569644 5.926219 3.829327 2.478531 4.938820 5.689171 5.092175 3.111075 3.814129 0.000000 4.359224 2.545855 2.802129 2.198837 2.612014 4.264755 3.521638 1.099056 3.168689 2.987433 3.919355 3.776392 4.185334 3.107748 2.492851 4.516206 4.891275 4.875888 3.839353 4.377687 1.817054 0.000000 5.429791 5.573943 2.782383 3.095127 2.186178 2.957257 4.312974 3.891534 1.097377 3.437361 2.169922 3.917930 3.438880 3.837474 2.440505 2.436976 3.285292 3.971397 5.159818 4.324163 4.518988 3.577819 0.000000 6.628175 3.548849 2.758359 3.805169 2.175545 3.896969 4.922725 3.685729 3.432412 1.096749 3.915868 2.178214 3.442011 2.329859 4.456424 4.677080 3.782808 4.538603 4.862940 5.416711 4.757822 3.267278 4.345964 0.000000 7.632694 6.996751 4.746508 5.208587 3.453142 5.124352 6.617425 5.473044 2.176122 3.915092 1.095951 3.436997 2.179690 5.583471 4.640970 4.764457 5.066128 6.217448 7.361836 6.767828 6.086608 4.705608 2.492437 5.011810 0.000000 8.540824 5.537056 4.740309 5.671149 3.452355 5.722237 7.041878 5.343928 3.916405 2.177114 3.438167 1.095763 2.179625 4.685754 5.964079 6.219347 5.402167 6.598923 7.169350 7.522738 6.282158 4.489464 5.013688 2.503450 4.346125 0.000000 8.958797 6.997080 5.481419 6.212927 3.948205 6.198122 7.714959 6.069141 3.444139 3.444507 2.182584 2.181607 1.095627 5.912779 6.041952 6.262380 5.915596 7.262402 8.175958 8.061730 6.838185 5.094357 4.342195 4.348466 2.513622 2.515324 0.000000 C11H14Br2 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 0 291.92569999999984 AuxInfo=1/0/N:6,13,11,12,9,10,7,8,3,5,4,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,10.3/rA:27BrBrCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s4;s2s4;s5;s5;s9;s10;s11s12;s3;s4;s6;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5740165 0.2428881 0.1933590 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= 5460 NPrTT= 26391 LenC2= 5283 LenP2D= 18172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 160 RedAO= T EigKep= 9.75D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -453.520459197212 -453.577997008146 -0.057537810935 -453.720869304374 -0.142872296227 -453.725959548763 -0.005090244389 -453.731548656342 -0.005589107579 -453.732055365971 -0.000506709629 -453.732082328511 -0.000026962540 -453.732083777994 -0.000001449483 -453.732083848990 -0.000000070996 -453.732083866958 -0.000000017968 -453.732083868374 -0.000000001416 -453.732083868647 -0.000000000273 -453.732083868661 -0.000000000013 -453.732083869 13 4.335375424294e+02 -2.480034093267e+03 8.733296250257e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137788. IVT= 97588 IEndB= 97588 NGot= 939524096 MDV= 856472869 LenX= 856472869 LenY= 856446828 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523662 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048292. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 6.32D-15 1.19D-09 XBig12= 2.44D+02 6.88D+00. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.32D-15 1.19D-09 XBig12= 4.45D+01 1.50D+00. 81 vectors produced by pass 2 Test12= 6.32D-15 1.19D-09 XBig12= 2.06D-01 5.44D-02. 81 vectors produced by pass 3 Test12= 6.32D-15 1.19D-09 XBig12= 4.05D-05 5.47D-04. 43 vectors produced by pass 4 Test12= 6.32D-15 1.19D-09 XBig12= 8.86D-09 8.91D-06. 3 vectors produced by pass 5 Test12= 6.32D-15 1.19D-09 XBig12= 7.34D-13 7.47D-08. 2 vectors produced by pass 6 Test12= 6.32D-15 1.19D-09 XBig12= 3.50D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 373 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.733 -8.570 142.600 8.803 15.099 112.085 277.566 -23.099 268.562 18.476 55.904 200.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1404.300S 2018-01-19T23:39:06.000+01:00 -9.95763 -9.95385 -9.94084 -9.92822 -9.92333 -9.91488 -9.91373 -9.91344 -9.91326 -9.91125 -9.90026 -0.79662 -0.77701 -0.74158 -0.73084 -0.68570 -0.68168 -0.66063 -0.62115 -0.58542 -0.55544 -0.54030 -0.51149 -0.46984 -0.44721 -0.42884 -0.42167 -0.41278 -0.39882 -0.38533 -0.37727 -0.36894 -0.36249 -0.34510 -0.34366 -0.33197 -0.32950 -0.31708 -0.30999 -0.29924 -0.29172 -0.24979 -0.24467 -0.24247 -0.24062 -0.23372 -0.22738 -0.06267 -0.05653 -0.04695 -0.04125 0.02565 0.02998 0.03586 0.04987 0.05776 0.06492 0.08599 0.09143 0.09864 0.10843 0.11253 0.11687 0.12061 0.12607 0.13803 0.14279 0.15300 0.15920 0.16363 0.16833 0.17370 0.17569 0.18483 0.20089 0.20425 0.21680 0.21993 0.24321 0.24852 0.26948 0.27074 0.27643 0.29147 0.30122 0.30390 0.31869 0.32727 0.33271 0.33333 0.34160 0.36166 0.36482 0.37289 0.38279 0.38499 0.39726 0.40447 0.41241 0.41908 0.42698 0.42977 0.43802 0.45697 0.46362 0.47223 0.47873 0.48305 0.49327 0.50303 0.51583 0.52533 0.53529 0.55896 0.58641 0.60045 0.61443 0.62881 0.64846 0.66429 0.69690 0.74338 0.77650 0.87890 0.89687 0.90507 0.92240 0.93092 0.96934 1.00858 1.02471 1.03779 1.06952 1.07803 1.08951 1.09842 1.11886 1.14201 1.16283 1.18386 1.21371 1.23186 1.25662 1.29015 1.33937 1.42672 1.51016 6.55834 6.73724 22.31912 22.46910 22.54155 22.54904 22.58473 22.60796 22.63306 22.64786 22.67247 22.69109 22.77322 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 27 Br Br C C C C C C C C C C C H H H H H H H H H H H H H H -0.027632 -0.049687 -0.209421 -0.050215 0.501719 -0.745284 -0.726719 -0.686588 -0.389091 -0.435603 -0.246925 -0.224739 -0.242728 0.236588 0.248688 0.212566 0.241439 0.219181 0.295288 0.304713 0.303141 0.310197 0.228313 0.245842 0.226422 0.229724 0.230812 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br C C C C C C C C C C C -0.027632 -0.049687 0.027167 0.198473 0.501719 -0.072099 -0.126718 -0.073249 -0.160778 -0.189760 -0.020503 0.004985 -0.011916 0.00000 -1.05804061e+00 -7.35003838e-01 2.62653044e-01 1.80732664e+02 -8.57003977e+00 1.42599813e+02 8.80291258e+00 1.50985576e+01 1.12084594e+02 -7.0869 -3.9810 0.0003 0.0005 0.0006 5.9502 27.1980 38.1453 41.8181 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 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|A|A|A 27.1568 38.1136 41.7525 69.6206 92.9352 164.9548 174.7054 193.7976 207.8765 232.1132 261.6009 311.8558 395.3270 403.8608 421.3058 489.6364 541.9852 565.7670 597.5031 615.7742 634.7108 706.8265 764.2118 776.0796 808.9500 853.5639 865.8717 890.0341 921.3475 976.2284 981.1825 990.4969 996.5604 1008.8163 1027.9008 1056.0879 1067.0640 1094.0648 1107.9196 1118.3860 1173.2293 1191.4286 1195.4195 1205.3048 1222.1324 1257.1453 1269.2150 1294.9892 1307.3099 1327.0618 1347.9884 1384.1655 1395.9523 1437.6940 1441.2260 1443.0722 1474.6164 1481.1858 1489.2571 1591.8757 1611.5635 2957.2506 2981.8240 3002.8474 3064.7070 3066.8560 3075.6300 3086.8956 3114.4105 3122.9420 3134.8950 3145.9679 3152.3978 3158.4589 3164.0562 6.7308 6.6989 6.8667 5.5759 4.5557 4.4179 3.7349 2.7376 3.5416 1.6159 2.2879 2.5151 2.6487 2.7993 3.8010 3.7687 3.0450 3.9908 3.7037 6.3803 4.9335 1.6660 2.1678 2.5380 2.0845 1.2492 1.9595 1.5280 1.4384 1.4145 1.8852 4.9073 1.3249 1.9174 2.0279 2.2668 1.4153 1.7252 1.4239 1.7176 1.0586 1.1187 1.4991 1.4055 1.6617 1.2595 1.3082 1.4830 1.2981 1.4171 1.3723 4.8309 1.2111 1.1011 1.1006 2.0877 1.0969 1.7193 1.1696 5.8941 6.0567 1.0808 1.0369 1.0841 1.0602 1.0569 1.0967 1.0991 1.0869 1.0865 1.0910 1.0958 1.1106 1.1085 1.1014 0.0029 0.0057 0.0071 0.0159 0.0232 0.0708 0.0672 0.0606 0.0902 0.0513 0.0923 0.1441 0.2439 0.2690 0.3975 0.5323 0.5270 0.7526 0.7791 1.4254 1.1710 0.4904 0.7459 0.9007 0.8037 0.5362 0.8656 0.7132 0.7194 0.7943 1.0693 2.8366 0.7752 1.1497 1.2624 1.4896 0.9494 1.2167 1.0298 1.2658 0.8585 0.9357 1.2622 1.2030 1.4623 1.1728 1.2416 1.4653 1.3071 1.4704 1.4691 5.4532 1.3905 1.3410 1.3469 2.5614 1.4054 2.2224 1.5284 8.8000 9.2679 5.5689 5.4317 5.7598 5.8670 5.8569 6.1122 6.1704 6.2112 6.2431 6.3173 6.3900 6.5026 6.5153 6.4967 0.0450 0.3678 0.5618 0.1486 0.0738 1.7250 4.3328 1.4905 0.4611 1.0429 5.0366 0.8579 0.2535 0.0912 5.1666 8.2656 20.0494 8.1510 22.3281 0.3132 21.0969 57.5293 34.9036 19.1132 13.3747 0.0500 34.4339 4.4094 3.5806 0.1901 2.7826 0.4245 0.2238 4.3919 6.5918 3.1754 14.4921 10.4501 8.1032 1.4143 0.0882 0.3458 3.6978 4.2232 1.2012 14.6437 47.0576 0.4104 10.1579 9.7735 0.2916 0.2645 16.1564 21.9592 12.2916 9.4763 1.8307 16.1947 21.5084 1.7499 6.7748 3.8604 25.1286 8.0628 7.5127 8.6599 42.5180 34.6793 10.4316 2.7374 10.7175 36.1432 1.3377 2.7532 23.1529 35 35 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 0.05 0.07 -0.09 -0.07 -0.10 0.03 -0.09 -0.01 0.03 -0.08 -0.01 0.02 0.01 0.01 -0.01 -0.16 -0.09 0.02 -0.01 0.02 0.00 -0.11 -0.05 -0.01 0.11 -0.11 0.03 0.00 0.17 -0.03 0.21 -0.07 0.02 0.10 0.21 -0.02 0.20 0.09 0.07 -0.13 0.05 0.07 -0.10 0.01 -0.06 -0.12 -0.16 0.00 -0.16 -0.08 0.00 -0.25 -0.10 -0.04 0.01 0.01 0.04 0.01 0.04 0.01 -0.10 -0.03 0.01 -0.16 -0.07 -0.02 0.11 -0.23 0.06 -0.07 0.26 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