Gaussian 09 GINC-KIMIK2125 CBGUSER 000028291 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 331.9018999999999 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,7,8,9,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:31BrBrOOOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s4s7s8;s5s8;s6s9;s7;s7;s1s10;s2s11;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s14;s14;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18030.inp" -scrdir="/scratch/" chk=000028291.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000028291 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 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 3 0 0 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 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 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 R28 R29 R30 R31 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 14 15 8 24 9 25 10 30 11 31 8 9 12 13 9 10 11 14 16 15 17 18 19 20 21 22 23 26 27 28 29 1.9519 1.9519 1.431 0.9724 1.4364 0.9725 1.4273 0.9724 1.432 0.9726 1.4934 1.5004 1.4932 1.4928 1.4935 1.5011 1.4867 1.5219 1.095 1.527 1.0945 1.0955 1.0941 1.0963 1.0963 1.0956 1.094 1.0935 1.0941 1.0936 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 8 9 10 11 8 8 9 9 12 3 3 3 7 9 4 4 4 7 8 5 5 5 8 8 14 6 6 6 9 9 15 7 7 7 18 18 19 7 7 7 21 21 22 1 1 1 10 10 26 2 2 2 11 11 28 3 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 24 25 30 31 12 13 12 13 13 7 9 10 10 10 7 8 11 11 11 8 14 16 14 16 16 9 15 17 15 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 26 27 26 27 27 11 28 29 28 29 29 110.8958 110.8163 107.4933 107.8656 118.0212 119.1337 118.6458 118.4188 113.0577 118.0508 117.8778 112.3344 119.8183 119.3567 117.2424 117.5443 112.8748 120.2699 119.4501 108.899 108.6783 106.6699 111.0349 112.1409 109.2673 109.4352 108.1467 106.114 111.5438 112.5792 108.7903 110.6157 114.6138 109.856 107.6736 107.314 106.4411 109.8471 110.6527 114.5705 107.3112 106.4407 107.693 110.2159 106.7984 104.2512 112.4189 112.7617 109.9182 110.7136 106.7156 104.3215 112.1627 112.7504 109.7266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 24 24 24 25 25 25 30 30 30 31 31 31 12 12 13 13 12 12 13 13 8 8 8 9 9 9 13 13 13 8 8 8 9 9 9 12 12 12 3 3 10 10 3 3 3 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 5 5 5 8 8 8 16 16 16 6 6 6 9 9 9 17 17 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 9 9 9 10 10 10 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 9 10 7 8 11 8 14 16 9 15 17 3 10 3 10 4 11 4 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 11 4 11 5 14 16 5 14 16 5 14 16 6 15 17 6 15 17 6 15 17 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 -74.6967 -144.0217 71.2016 -74.9262 -143.2875 71.4381 178.7836 57.7047 -59.9946 60.655 -61.0421 -177.6264 0.7721 -142.5196 144.3387 1.047 144.8341 1.0559 1.4144 -142.3638 -153.5227 -31.5763 88.1882 -84.479 37.4674 157.2319 60.7959 -177.2577 -57.4932 157.1616 -84.5357 37.4334 87.7864 -153.9109 -31.9418 -57.5739 60.7288 -177.3021 -144.7921 -1.8578 -2.5336 140.4007 -87.5247 32.1008 154.6588 57.7036 177.329 -60.1129 128.2744 -112.1001 10.458 -87.5306 32.0982 154.7283 57.7045 177.3333 -60.0366 127.9219 -112.4493 10.1808 -62.4642 178.5182 53.5757 177.7787 58.7611 -66.1815 53.5722 -65.4454 169.6121 -61.7075 179.2106 54.7375 177.9046 58.8227 -65.6504 53.1291 -65.9527 169.5742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 7260 NPrTT= 35313 LenC2= 7034 LenP2D= 23663. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 184 RedAO= T EigKep= 1.54D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00421 0.00488 0.00572 0.00635 0.00885 0.00910 0.01242 0.01309 0.01384 0.02073 0.02788 0.02963 0.03723 0.04684 0.04856 0.04983 0.05101 0.05281 0.05481 0.05658 0.05720 0.05786 0.05863 0.06021 0.06033 0.06089 0.06329 0.07376 0.07573 0.10678 0.11146 0.13820 0.15288 0.15492 0.15863 0.15916 0.15968 0.15996 0.16000 0.16003 0.16004 0.16020 0.16053 0.16094 0.16143 0.16487 0.16678 0.17532 0.17828 0.18442 0.19343 0.20008 0.20412 0.20744 0.22004 0.23107 0.23777 0.24698 0.25705 0.28534 0.30462 0.32111 0.33101 0.33308 0.34096 0.34110 0.34182 0.34183 0.34272 0.34307 0.34336 0.34347 0.34359 0.34391 0.34407 0.34440 0.36894 0.37122 0.40651 0.41017 0.41735 0.43109 0.52009 0.52721 0.53004 0.53038 RFO step: Lambda=-1.17324385D-06. 1 2 3 0.00225461 0.00000307 0.00000000 0.00000230 0.00000038 0.00000038 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 R28 R29 R30 R31 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 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.86103 3.86127 2.73285 1.88385 2.73282 1.88352 2.79149 1.87657 2.79227 1.87642 2.95794 2.95652 2.88385 2.88392 2.86512 2.89434 2.89564 2.89436 2.08484 2.89452 2.08465 2.09013 2.08452 2.08983 2.08991 2.09009 2.08443 2.07628 2.07864 2.07610 2.07863 1.84006 1.84015 1.89309 1.89313 2.04974 2.08369 2.08310 2.04944 1.99210 2.06921 2.00033 1.94468 2.11448 2.12389 2.06972 1.99932 1.94463 2.11431 2.12400 1.80399 1.96199 1.92779 1.92519 1.93505 1.90831 1.80407 1.96203 1.92617 1.92517 1.93439 1.91033 1.93500 1.95699 1.91174 1.90266 1.88181 1.87313 1.91162 1.93489 1.95742 1.88195 1.87281 1.90263 1.92514 1.83888 1.82977 1.93416 1.96655 1.96201 1.92559 1.83865 1.82968 1.93486 1.96532 1.96244 -1.79439 -2.99926 0.78517 -1.79692 -3.00255 0.78303 2.92416 0.84839 -1.28827 2.91958 0.84376 -1.29435 0.08986 -2.43340 2.62431 0.10105 2.62473 0.10096 0.09180 -2.43196 -2.43520 -0.30414 1.77338 -1.26937 0.86169 2.93922 1.28248 -2.86965 -0.79212 2.93208 -1.27648 0.85476 1.76617 -2.44238 -0.31114 -0.79769 1.27694 -2.87501 -2.43102 -0.00612 -0.00472 2.42017 -0.83951 1.26154 -2.90523 1.72337 -2.45876 -0.34234 2.99725 -1.18489 0.93153 -0.83759 1.26354 -2.90113 1.72596 -2.45610 -0.33759 3.00089 -1.18117 0.93734 -1.02900 -3.05855 1.00911 -3.03230 1.22134 -0.99419 1.11863 -0.91092 -3.12645 -1.03015 -3.06011 1.00737 -3.03356 1.21966 -0.99604 1.11688 -0.91308 -3.12879 0.00000 -0.00005 0.00007 0.00009 0.00009 0.00025 0.00015 0.00003 0.00000 0.00011 0.00003 0.00023 0.00002 -0.00001 0.00027 0.00012 -0.00014 -0.00004 -0.00003 -0.00023 0.00001 0.00002 -0.00002 -0.00005 -0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00006 -0.00007 -0.00001 -0.00004 -0.00006 -0.00003 -0.00005 -0.00003 0.00008 0.00001 -0.00004 0.00007 -0.00006 -0.00004 -0.00003 0.00002 -0.00003 0.00008 0.00003 0.00008 0.00001 -0.00005 -0.00009 -0.00005 0.00009 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00005 -0.00001 0.00004 0.00004 -0.00005 -0.00002 -0.00004 0.00004 0.00006 0.00001 0.00005 -0.00001 -0.00002 0.00002 -0.00002 -0.00001 -0.00008 0.00006 -0.00001 -0.00001 0.00010 -0.00006 -0.00002 -0.00005 -0.00002 -0.00007 0.00003 -0.00001 -0.00004 0.00002 -0.00007 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00002 -0.00004 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00000 0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00005 0.00002 0.00001 -0.00001 -0.00004 -0.00005 0.00002 -0.00001 0.00001 -0.00003 -0.00006 -0.00004 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00026 0.00013 0.00015 0.00012 0.00008 0.00042 0.00015 0.00005 0.00033 0.00007 0.00025 0.00048 0.00020 0.00009 0.00073 0.00024 0.00024 -0.00023 -0.00001 -0.00025 0.00003 0.00005 0.00001 -0.00007 -0.00005 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00009 -0.00053 -0.00010 -0.00009 -0.00017 0.00008 -0.00030 -0.00007 0.00022 -0.00013 0.00018 0.00005 0.00008 -0.00022 -0.00031 0.00000 0.00018 0.00022 -0.00012 -0.00002 -0.00014 -0.00013 0.00008 -0.00016 0.00033 0.00020 0.00011 -0.00015 -0.00003 -0.00050 0.00034 0.00004 -0.00015 -0.00009 -0.00025 0.00002 0.00043 -0.00004 -0.00016 -0.00007 0.00013 0.00010 0.00006 -0.00018 0.00019 -0.00010 0.00012 -0.00011 0.00007 0.00015 0.00031 -0.00018 0.00006 0.00017 -0.00050 -0.00057 -0.00061 -0.00054 -0.00266 -0.00241 -0.00244 -0.00048 -0.00050 -0.00075 -0.00151 -0.00165 -0.00206 -0.00051 -0.00052 -0.00021 -0.00022 -0.00007 -0.00028 0.00010 -0.00011 0.00124 0.00085 0.00125 0.00126 0.00086 0.00126 0.00100 0.00061 0.00100 -0.00009 -0.00006 -0.00015 -0.00026 -0.00022 -0.00032 0.00008 0.00011 0.00002 -0.00064 -0.00048 -0.00058 -0.00042 0.00040 0.00027 0.00064 0.00035 0.00022 0.00059 0.00029 0.00016 0.00053 0.00103 0.00126 0.00134 0.00107 0.00130 0.00138 0.00094 0.00117 0.00124 0.00011 -0.00009 -0.00019 0.00017 -0.00003 -0.00013 0.00009 -0.00010 -0.00021 0.00057 0.00006 0.00055 0.00028 -0.00023 0.00026 0.00070 0.00019 0.00068 -0.00028 -0.00046 0.00018 0.00019 0.00031 0.00022 0.00032 0.00005 -0.00031 0.00018 -0.00027 0.00046 -0.00005 -0.00004 0.00055 0.00030 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-0.00411 -0.00326 -0.00134 -0.00069 -0.00076 -0.00293 -0.00283 -0.00385 -0.00175 -0.00137 -0.00174 0.00068 -0.00015 0.00013 -0.00071 0.00048 0.00003 -0.00024 -0.00068 -0.00144 -0.00197 -0.00161 -0.00128 -0.00182 -0.00146 -0.00072 -0.00126 -0.00090 0.00104 0.00112 0.00063 0.00074 0.00082 0.00033 0.00020 0.00028 -0.00021 -0.00045 -0.00027 -0.00119 -0.00101 0.00213 0.00245 0.00301 0.00289 0.00321 0.00377 0.00300 0.00332 0.00388 0.00074 0.00040 0.00018 0.00095 0.00060 0.00039 0.00059 0.00024 0.00003 -0.00066 -0.00118 -0.00076 -0.00095 -0.00147 -0.00105 -0.00054 -0.00106 -0.00064 0.00229 0.00183 0.00235 0.00256 0.00209 0.00261 0.00294 0.00248 0.00300 3.86101 3.86094 2.73318 1.88416 2.73321 1.88416 2.79196 1.87667 2.79230 1.87666 2.95792 2.95746 2.88399 2.88398 2.86639 2.89488 2.89533 2.89421 2.08474 2.89364 2.08470 2.09020 2.08445 2.08964 2.08972 2.09013 2.08441 2.07623 2.07869 2.07618 2.07872 1.83926 1.83951 1.89308 1.89281 2.04917 2.08347 2.08308 2.04941 1.99249 2.06929 2.00003 1.94481 2.11471 2.12350 2.06925 1.99938 1.94476 2.11487 2.12390 1.80426 1.96227 1.92718 1.92486 1.93438 1.90929 1.80407 1.96184 1.92674 1.92493 1.93417 1.91040 1.93474 1.95690 1.91148 1.90244 1.88221 1.87360 1.91143 1.93460 1.95711 1.88226 1.87340 1.90259 1.92543 1.83910 1.82970 1.93428 1.96622 1.96182 1.92544 1.83918 1.82951 1.93470 1.96589 1.96181 -1.79844 -3.00338 0.78191 -1.79826 -3.00325 0.78226 2.92123 0.84555 -1.29212 2.91783 0.84239 -1.29609 0.09054 -2.43355 2.62444 0.10035 2.62521 0.10100 0.09157 -2.43264 -2.43664 -0.30612 1.77177 -1.27065 0.85987 2.93776 1.28176 -2.87091 -0.79302 2.93312 -1.27535 0.85539 1.76691 -2.44156 -0.31081 -0.79750 1.27721 -2.87522 -2.43147 -0.00639 -0.00591 2.41916 -0.83738 1.26399 -2.90221 1.72627 -2.45555 -0.33857 3.00024 -1.18157 0.93541 -0.83685 1.26394 -2.90095 1.72690 -2.45550 -0.33720 3.00147 -1.18092 0.93737 -1.02965 -3.05972 1.00835 -3.03325 1.21987 -0.99524 1.11809 -0.91198 -3.12709 -1.02786 -3.05828 1.00972 -3.03100 1.22176 -0.99343 1.11982 -0.91061 -3.12579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000056 0.009730 0.002255 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.905447e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 14 15 8 24 9 25 10 30 11 31 8 9 12 13 9 10 11 14 16 15 17 18 19 20 21 22 23 26 27 28 29 2.0432 2.0433 1.4462 0.9969 1.4461 0.9967 1.4772 0.993 1.4776 0.993 1.5653 1.5645 1.5261 1.5261 1.5162 1.5316 1.5323 1.5316 1.1033 1.5317 1.1032 1.1061 1.1031 1.1059 1.1059 1.106 1.103 1.0987 1.1 1.0986 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 A49 A50 A51 A52 A53 A54 A55 8 9 10 11 8 8 9 9 12 3 3 3 7 9 4 4 4 7 8 5 5 5 8 8 14 6 6 6 9 9 15 7 7 7 18 18 19 7 7 7 21 21 22 1 1 1 10 10 26 2 2 2 11 11 28 3 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 24 25 30 31 12 13 12 13 13 7 9 10 10 10 7 8 11 11 11 8 14 16 14 16 16 9 15 17 15 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 26 27 26 27 27 11 28 29 28 29 29 105.4276 105.4331 108.466 108.4682 117.4414 119.3867 119.3529 117.4243 114.1391 118.5568 114.6103 111.4218 121.151 121.6899 118.5861 114.5527 111.419 121.1409 121.6962 103.3608 112.4139 110.4543 110.3054 110.8703 109.338 103.3656 112.4159 110.3613 110.3042 110.8322 109.4538 110.8674 112.1273 109.5348 109.0146 107.8195 107.3225 109.5277 110.861 112.1517 107.828 107.3041 109.0129 110.3021 105.36 104.8381 110.8192 112.6747 112.4149 110.3281 105.3466 104.8329 110.8593 112.6043 112.4397 -DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 24 24 24 25 25 25 30 30 30 31 31 31 12 12 13 13 12 12 13 13 8 8 8 9 9 9 13 13 13 8 8 8 9 9 9 12 12 12 3 3 10 10 3 3 3 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 5 5 5 8 8 8 16 16 16 6 6 6 9 9 9 17 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 8 9 9 9 10 10 10 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 7 9 10 7 8 11 8 14 16 9 15 17 3 10 3 10 4 11 4 11 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 4 11 4 11 5 14 16 5 14 16 5 14 16 6 15 17 6 15 17 6 15 17 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 -102.8111 -171.8451 44.9868 -102.9562 -172.0335 44.8642 167.5423 48.6091 -73.8122 167.2794 48.3438 -74.1608 5.1485 -139.4236 150.362 5.7899 150.3859 5.7848 5.2599 -139.3412 -139.5269 -17.4262 101.6074 -72.7295 49.3711 168.4047 73.4805 -164.4189 -45.3853 167.9956 -73.1367 48.9743 101.194 -139.9383 -17.8273 -45.7045 73.1632 -164.7258 -139.2869 -0.3509 -0.2702 138.6658 -48.1006 72.2809 -166.4571 98.7421 -140.8765 -19.6145 171.7295 -67.8891 53.3729 -47.9904 72.3955 -166.2228 98.89 -140.7241 -19.3424 171.9382 -67.6758 53.7059 -58.9571 -175.2417 57.8179 -173.7377 69.9776 -56.9627 64.0927 -52.192 -179.1323 -59.0232 -175.3313 57.7182 -173.8102 69.8816 -57.0688 63.9923 -52.3159 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 0 0 0 331.9018999999999 AuxInfo=1/0/N:12,13,14,15,10,11,7,8,9,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:31BrBrOOOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s4s7s8;s5s8;s6s9;s7;s7;s1s10;s2s11;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s14;s14;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.135377 0.000000 4.615156 5.134781 0.000000 5.122611 4.628917 3.721010 0.000000 3.151903 7.542842 3.115595 3.978115 0.000000 7.538671 3.150168 3.984605 3.127162 5.812594 0.000000 5.450750 5.462559 2.507611 2.507534 2.992460 3.004762 0.000000 4.234156 5.220349 1.431019 2.505569 2.382887 3.598595 1.493425 0.000000 5.215941 4.234084 2.505397 1.436406 3.600182 2.382768 1.500440 1.493495 0.000000 2.859963 6.289900 2.435892 2.894398 1.427269 4.928084 2.590927 1.501063 2.584920 0.000000 6.275169 2.872308 2.894025 2.435923 4.916623 1.431984 2.590451 2.573738 1.486691 3.842043 0.000000 6.658611 5.623118 2.868437 3.787182 4.031650 2.930892 1.493161 2.560289 2.574669 3.848293 2.965868 0.000000 5.614509 6.670519 3.786990 2.868800 2.922428 4.044895 1.492787 2.574774 2.571316 2.966687 3.847790 2.490769 0.000000 1.951947 6.464805 2.701532 3.886242 2.396789 5.797163 3.893260 2.491858 3.581792 1.521908 4.498472 4.977092 4.476287 0.000000 6.462317 1.951908 3.893191 2.715543 5.800673 2.396750 3.903181 3.585721 2.491845 4.511413 1.527010 4.481949 4.988637 4.858581 0.000000 2.952463 6.387978 3.353661 2.399321 2.032913 5.033661 2.907593 2.165903 2.669725 1.094993 4.028492 4.348411 2.927901 2.148257 4.485148 0.000000 6.380199 2.956587 2.406983 3.357020 5.029286 2.029431 2.912988 2.664880 2.158195 4.036063 1.094525 2.930964 4.353138 4.478355 2.146263 4.483144 0.000000 7.558537 5.716511 3.884479 4.052589 4.905803 2.707376 2.140476 3.445068 3.045675 4.705309 3.248398 1.095528 2.762738 5.919592 4.710952 5.029209 3.402515 0.000000 6.867987 5.047545 2.536336 4.167552 4.538878 2.762496 2.188003 2.741894 2.786248 4.177913 2.692535 1.094078 3.467546 5.036009 4.188862 4.805551 2.285799 1.767756 0.000000 6.787444 6.651518 3.215767 4.620137 3.911732 4.019038 2.131500 3.050472 3.461533 4.105550 4.002235 1.096264 2.725973 5.223499 5.509418 4.718222 3.851229 1.765453 1.754347 0.000000 6.642622 6.797192 4.619892 3.215156 4.011017 3.923942 2.131102 3.458807 3.057990 4.002765 4.104453 2.726374 1.096318 5.503007 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2.203523 1.798653 0.000000 7.201737 6.808293 3.519842 4.732993 4.308940 4.880095 2.163451 3.232390 3.580593 4.286116 4.192899 1.105892 2.708710 5.651513 5.434784 4.433233 3.691689 1.787449 1.779391 0.000000 6.809436 7.198142 4.733795 3.514790 4.879925 4.304637 2.163426 3.581023 3.228353 4.193512 4.281779 2.710748 1.105934 5.435663 5.647516 3.693743 4.427050 2.681663 3.785040 2.814314 0.000000 5.728881 7.745634 4.160440 3.882595 3.483524 5.321691 2.180467 3.055501 3.487992 3.198856 4.828118 2.940408 1.106027 4.652073 5.944538 2.680156 4.944224 3.511963 3.834509 2.676605 1.787560 0.000000 5.209464 6.985454 4.314599 2.468788 3.932025 4.336520 2.194342 2.901602 2.713010 2.960045 4.134388 3.508981 1.103035 4.024741 5.165277 2.200163 4.627405 3.838645 4.364427 3.783119 1.779177 1.798577 0.000000 4.702266 5.759401 0.996889 4.392089 2.099737 5.298854 3.073960 1.962700 3.306729 2.484865 3.904100 3.374238 4.199395 3.223277 4.091545 3.457239 3.737439 4.410521 2.912018 3.638124 5.086314 4.179585 4.640418 0.000000 5.759750 4.703945 4.392150 0.996717 5.296636 2.098634 3.074701 3.306267 1.962635 3.902422 2.484431 4.199738 3.374990 4.091960 3.223888 3.732894 3.455511 4.177823 4.643306 5.085542 3.633532 4.413052 2.916437 5.192640 0.000000 2.563393 5.593410 3.618203 2.502802 3.448462 4.724659 3.996753 2.851009 3.037787 2.179289 3.964033 5.360686 4.436289 1.098723 3.671321 2.461737 4.801318 5.990691 5.462624 5.996196 5.361629 4.897578 3.871425 4.008673 3.367953 0.000000 2.556473 5.523709 2.779441 3.746074 2.786303 5.420567 4.304483 2.773060 3.570561 2.203351 4.243948 5.352695 5.109379 1.099971 3.692945 3.100606 4.766495 6.181115 5.135360 5.901432 6.118537 5.356395 4.888160 2.920753 4.642395 1.827240 0.000000 5.593355 2.563248 2.500599 3.619366 4.724362 3.449215 3.994871 3.035912 2.851215 3.962761 2.179794 4.432571 5.359596 3.670869 1.098623 4.798681 2.464917 4.888563 3.868781 5.361041 5.992453 5.991582 5.462888 3.366984 4.008792 3.640251 3.121392 0.000000 5.524371 2.556507 3.744369 2.781046 5.419713 2.784863 4.303526 3.568858 2.773270 4.242371 2.202554 5.106828 5.352623 3.692788 1.099966 4.762374 3.101081 5.348807 4.887678 6.117774 5.897084 6.183662 5.137642 4.641766 2.920739 3.121488 3.515937 1.827418 0.000000 2.684740 7.883135 3.519248 4.931628 0.993036 6.950000 4.320197 3.233068 4.610861 2.024222 5.809006 5.264208 4.544525 2.602401 5.927924 2.480592 6.065527 6.288471 5.323537 5.252847 5.635181 4.153534 4.509521 2.928499 5.916720 3.607754 2.922155 5.378348 5.972482 0.000000 7.880847 2.685810 4.934051 3.517513 6.949660 0.992957 4.322277 4.611550 3.233517 5.807445 2.024560 4.547703 5.264970 5.926049 2.601106 6.061590 2.481902 4.151780 4.518545 5.637315 5.249568 6.289381 5.327079 5.919140 2.925705 5.375698 5.971083 3.607537 2.917474 7.740263 0.000000 0.4472156 0.1590237 0.1324377 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= 182 182 182 182 182 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7260 NPrTT= 35313 LenC2= 7016 LenP2D= 23532. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 184 RedAO= T EigKep= 2.06D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -678.971203520554 -679.029600504427 -0.058396983873 -679.299829933975 -0.270229429548 -679.305140365447 -0.005310431473 -679.309676242884 -0.004535877437 -679.309877287752 -0.000201044868 -679.309889971315 -0.000012683563 -679.309891057950 -0.000001086635 -679.309891120516 -0.000000062566 -679.309891128672 -0.000000008156 -679.309891129301 -0.000000000628 -679.309891129325 -0.000000000024 -679.309891129371 -0.000000000045 -679.309891129 13 6.596722074461e+02 -3.782087051263e+03 1.341715845258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137186. IVT= 122756 IEndB= 122756 NGot= 4160749568 MDV= 4015778103 LenX= 4015778103 LenY= 4015743806 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.64776688e-01 8.60516645e-01 7.30664782e-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 28 29 30 31 35 35 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022400168 -0.010193830 0.013050902 0.019035615 -0.009408507 -0.011042190 0.020151007 -0.018467344 -0.000409575 -0.017545039 -0.019106013 0.000806905 -0.003951661 0.031688657 -0.018202530 0.020075749 0.021362228 -0.014248952 0.001294964 0.024858976 -0.000802226 -0.033672609 -0.013904102 -0.008228964 0.012659898 -0.013358603 0.008420486 -0.005290849 -0.013369264 0.009482514 0.012291952 -0.016796582 -0.003991957 0.005491612 0.012963064 -0.013870272 -0.005668420 0.012211282 0.013977888 0.017240939 -0.006525225 -0.009801119 -0.012710535 -0.005043538 0.003602843 0.009647879 -0.006262152 0.007257284 -0.002309807 0.002119745 -0.003006845 0.004189178 0.001855329 0.001485898 0.003101506 -0.003904538 -0.000688858 -0.005990036 0.005199556 -0.002514492 0.005989934 0.005865022 0.002875204 -0.003715048 0.001250328 -0.002177658 -0.002815380 -0.004078525 0.001185193 -0.009485418 0.011459120 -0.005553586 0.007057831 0.011370415 0.008327614 0.003244896 -0.003301065 0.000346423 0.002551279 0.002233987 -0.002795601 -0.003653200 -0.003288429 0.000271121 -0.003301707 0.000946504 0.004799731 -0.017990810 -0.002602778 0.005076450 0.006476447 0.004226284 0.016368369 0.033672609 0.011114021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.355638016307 -679.356623320125 -0.000985303818 -679.356615438572 0.000007881554 -679.356637105248 -0.000021666676 -679.356638079230 -0.000000973982 -679.356638243891 -0.000000164661 -679.356638246609 -0.000000002718 -679.356638247134 -0.000000000525 -679.356638247157 -0.000000000023 -679.356638247168 -0.000000000011 -679.356638247 10 6.585070881854e+02 -3.747676395120e+03 1.325283475129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137186. IVT= 122756 IEndB= 122756 NGot= 4160749568 MDV= 4015778103 LenX= 4015778103 LenY= 4015743806 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 V V V V V -18.783707 -18.783655 -18.779089 -18.779027 -9.981033 -9.980962 -9.977602 -9.977482 -9.959999 -9.959917 -9.928869 -9.891594 -9.891572 -0.973317 -0.962699 -0.940430 -0.936818 -0.798612 -0.763374 -0.761543 -0.699741 -0.694843 -0.656291 -0.627973 -0.596913 -0.579933 -0.524857 -0.512446 -0.489811 -0.478989 -0.469254 -0.434780 -0.434212 -0.429772 -0.421804 -0.401444 -0.386655 -0.381699 -0.371409 -0.361982 -0.358838 -0.353954 -0.343549 -0.330177 -0.324829 -0.318747 -0.312176 -0.303327 -0.289553 -0.276849 -0.263052 -0.262612 -0.254912 -0.254324 -0.247476 -0.245603 -0.230036 -0.211850 -0.070422 -0.064333 0.000639 0.018066 0.026199 0.035265 0.036699 0.046469 0.054339 0.062998 0.068588 0.082755 0.083506 0.104403 0.105786 0.112016 0.112255 0.113051 0.120899 0.130144 0.130910 0.141118 0.144854 0.151617 0.153905 0.167724 0.168942 0.169976 0.178711 0.191960 0.195336 0.206585 0.213173 0.225157 0.239405 0.239653 0.264262 0.266252 0.279400 0.288438 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1.415367 1.340997 1.490635 1.518798 1.814458 1.607013 1.303780 1.393942 1.662972 1.416313 1.180305 1.672658 1.207048 1.045353 1.246338 1.302754 1.511123 1.126086 1.169023 1.248730 1.037812 1.479577 1.585976 2.006081 2.022847 1.675951 1.857496 2.010231 0.895097 0.961926 0.774218 0.907783 1.987048 2.063910 2.079766 1.944857 1.353166 1.407198 1.613104 1.072086 0.721960 0.419805 0.433948 0.925175 0.515438 0.722578 1.549380 1.615474 1.225267 1.469568 1.331331 1.288035 1.607934 1.412540 1.357004 1.630011 1.330567 1.051189 1.515848 1.264011 1.532664 1.413553 1.254728 1.459663 1.279732 1.565232 1.411045 1.333711 1.451917 1.499292 1.772764 2.008650 1.724824 1.303231 1.833315 1.601170 1.451489 1.309004 1.594025 2.082492 2.038709 1.789789 2.011624 2.110867 1.365274 2.366294 2.174114 2.150072 1.856270 2.644359 1.682025 1.658836 1.613077 1.298165 1.211646 1.266735 1.999110 2.044934 1.821300 2.070621 1.913779 2.097564 1.918224 2.218942 2.008804 2.332650 2.343915 2.393352 2.297579 2.271814 2.480323 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0.30655 -0.13006 -0.24947 -0.01589 -0.06967 0.08209 -0.08635 -0.29260 0.18868 0.33359 -0.31648 -0.35060 0.22776 -0.17292 0.00230 -0.78959 -0.96341 -0.76084 1.10221 -0.91524 -0.34631 -0.70475 0.09232 0.24129 -0.29615 -0.31611 -0.06286 0.54844 -0.04302 0.00967 -0.19009 0.00884 -0.12169 0.14983 -0.03703 -0.29934 -0.05559 0.25433 -0.10582 -0.15513 0.18259 0.06520 0.26374 0.36969 0.03515 -0.13934 -0.01661 0.04195 -0.37171 0.30419 -0.02785 0.02075 0.01014 -0.02782 -0.00920 -0.02109 0.00427 0.01955 0.03436 -0.02993 0.01654 -0.00672 -0.00270 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21395 0.76937 1.00414 1.31196 1.33955 0.24225 0.53988 0.54230 0.02502 0.02251 0.02403 1.21396 0.76936 1.00145 1.31357 1.34057 0.23990 0.54159 0.54288 0.02503 0.02242 0.02411 1.13230 0.85945 0.93930 0.92748 1.16197 1.29649 0.99351 0.37670 0.51322 0.26921 1.13230 0.85945 0.93930 0.92740 1.16337 1.29779 0.99092 0.37721 0.51408 0.26772 1.13232 0.85952 0.93973 0.92253 1.02916 1.28161 1.13272 0.27121 0.48701 0.41549 1.13232 0.85952 0.93974 0.92252 1.02856 1.27950 1.13532 0.27049 0.48668 0.41675 1.17433 0.81400 0.72936 0.47964 0.87934 0.81464 0.88956 0.07361 -0.07667 -0.01355 1.17432 0.81395 0.73820 0.48156 0.88510 0.91833 0.75354 0.02075 0.07508 -0.00947 1.17432 0.81395 0.73822 0.48183 0.88427 0.92144 0.75119 0.01948 0.07890 -0.01239 1.17443 0.81399 0.74226 0.58197 0.82545 0.88982 0.83774 0.12450 0.03879 0.06601 1.17443 0.81399 0.74226 0.58235 0.82581 0.88751 0.83925 0.12391 0.03792 0.06798 1.17421 0.81429 0.72313 0.72381 0.91193 0.90773 0.90229 0.21211 0.21176 0.19295 1.17421 0.81429 0.72316 0.72360 0.91144 0.90697 0.90344 0.21129 0.21083 0.19426 1.17447 0.81406 0.73031 0.83205 0.72306 0.88556 0.97558 0.15043 0.11537 0.32889 1.17447 0.81406 0.73031 0.83209 0.72114 0.88645 0.97663 0.15017 0.11448 0.33026 0.51475 0.23837 0.51482 0.23779 0.50830 0.26407 0.50882 0.24591 0.50902 0.26683 0.50899 0.26694 0.50831 0.26413 0.50888 0.24612 0.46811 0.15493 0.46818 0.15496 0.50449 0.16498 0.50804 0.19515 0.50449 0.16462 0.50803 0.19531 0.47669 0.16344 0.47674 0.16337 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 28 29 30 31 Br Br O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.034946 -0.034846 -0.469633 -0.469552 -0.471316 -0.471413 0.235754 0.148639 0.148788 -0.094952 -0.095420 -0.774203 -0.773496 -0.729776 -0.730066 0.246881 0.247390 0.227628 0.245264 0.224151 0.224070 0.227559 0.244998 0.376965 0.376865 0.330532 0.296815 0.330894 0.296662 0.359869 0.359895 0.00000 -3.18724630e-03 5.52523001e-01 -3.58995875e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0081 1.4044 -0.0091 1.4044 -113.1405 -112.6559 -110.9304 -0.0152 5.2830 0.0926 -0.8982 -0.4136 1.3119 -0.0152 5.2830 0.0926 6.7372 143.2398 -16.1931 2.2947 61.2207 -5.6363 3.1048 43.0457 -5.7886 -15.4017 -3989.9407 -2041.3802 -683.4966 -6.6697 247.9651 -10.1374 13.2749 215.7146 12.9468 -1125.8810 -822.7029 -460.5513 6.5329 72.3421 -4.2088 0 -679.3566382 4.433E-9 1.158E-4 -0.6678219,-0.3075234,0.9753453,-0.0113076,3.9278168,0.0688813 C01 [X(C9H16Br2O4)] -0.0031872 0.552523 -0.00359 @ 0.000013426 -0.000017775 0.000030644 -0.000032319 0.000035774 0.000010828 0.000189234 -0.000011397 -0.000038830 -0.000281365 -0.000049296 -0.000009427 -0.000114438 0.000113353 -0.000039165 -0.000092154 0.000025793 0.000035588 -0.000082337 0.000223890 0.000077957 -0.000282079 0.000171967 -0.000228132 0.000585462 -0.000280813 0.000121469 -0.000068067 -0.000233625 0.000207706 -0.000028432 -0.000107209 -0.000063889 -0.000067368 0.000038849 -0.000175019 0.000029287 0.000064166 0.000123891 0.000029426 0.000082095 0.000062299 0.000068277 0.000256702 0.000057222 0.000040747 0.000106501 -0.000067307 -0.000063921 -0.000030028 -0.000066177 0.000013496 -0.000013454 0.000006142 0.000026928 -0.000008193 0.000036754 -0.000019962 -0.000061096 0.000034076 0.000007066 -0.000043115 -0.000059684 -0.000015882 -0.000029895 0.000000820 -0.000003506 -0.000036388 -0.000028973 -0.000120874 -0.000016794 0.000003701 0.000256171 0.000036138 0.000080170 0.000026722 -0.000020036 -0.000021292 -0.000012001 -0.000005416 0.000002120 -0.000054821 -0.000006220 -0.000006938 -0.000022442 -0.000069014 -0.000037580 -0.000019962 -0.000056082 0.000015253 0.000095688 -0.000059385 -0.000064226 331.9018999999999 AuxInfo=1/0/N:12,13,14,15,10,11,7,8,9,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:31BrBrOOOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s4s7s8;s5s8;s6s9;s7;s7;s1s10;s2s11;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s14;s14;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000028291 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H16Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.9018999999999 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,7,8,9,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:31BrBrOOOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s4s7s8;s5s8;s6s9;s7;s7;s1s10;s2s11;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s14;s14;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24510.inp" -scrdir="/scratch/" chk=000028291-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 000028291 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 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 3 0 0 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 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 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| 0.000595 0.000156 0.041192 0.013939 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.450371e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.5292287796 184 414 184 58 58 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 31 31 31 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 0 0 0 0 331.9018999999999 AuxInfo=1/0/N:12,13,14,15,10,11,7,8,9,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:31BrBrOOOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s4s7s8;s5s8;s6s9;s7;s7;s1s10;s2s11;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s14;s14;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.856612 0.000000 4.857296 4.828906 0.000000 4.829732 4.859712 3.670888 0.000000 3.270964 7.189041 2.656923 4.341242 0.000000 7.189204 3.272754 4.343691 2.656713 6.153596 0.000000 5.596550 5.596192 2.589526 2.589249 3.412043 3.413651 0.000000 4.346481 5.177695 1.446160 2.492435 2.360848 3.812433 1.565276 0.000000 5.178366 4.347685 2.493250 1.446148 3.811245 2.361793 1.564520 1.516154 0.000000 2.948223 6.271206 2.460730 2.921697 1.477192 4.985711 2.697458 1.531621 2.661646 0.000000 6.272141 2.948849 2.923527 2.461254 4.986117 1.477607 2.697261 2.662328 1.532307 3.964952 0.000000 6.894400 5.742539 2.963396 3.917391 4.284943 3.807475 1.526066 2.642082 2.667828 3.951955 3.107919 0.000000 5.744969 6.894444 3.917978 2.963019 3.805974 4.285320 1.526106 2.668978 2.641229 3.109355 3.951324 2.561784 0.000000 2.043168 5.957789 3.068154 3.134343 2.500669 5.247450 3.885439 2.513940 3.241913 1.531628 4.243235 5.149104 4.405355 0.000000 5.958198 2.043295 3.133132 3.069911 5.247026 2.501112 3.884390 3.240678 2.514554 4.242136 1.531712 4.402481 5.148685 3.989582 0.000000 3.130995 6.912642 3.404403 2.806390 2.130328 5.158666 2.780706 2.183346 2.923133 1.103251 4.402624 4.186441 2.621465 2.163828 4.879466 0.000000 6.915261 3.132397 2.811621 3.404057 5.161290 2.129451 2.779188 2.925351 2.183392 4.404323 1.103150 2.617969 4.183681 4.882388 2.165314 4.930464 0.000000 7.744932 5.719986 3.880086 4.157902 5.321133 3.480068 2.180531 3.486993 3.051331 4.827890 3.191415 1.106051 2.943100 5.943246 4.643576 4.946759 2.668104 0.000000 6.982188 5.210510 2.467037 4.315761 4.332682 3.938819 2.194040 2.712245 2.902556 4.132389 2.962957 1.103082 3.508254 5.163338 4.024291 4.627562 2.203523 1.798653 0.000000 7.201737 6.808294 3.519843 4.732993 4.308941 4.880095 2.163451 3.232390 3.580592 4.286115 4.192900 1.105892 2.708709 5.651513 5.434784 4.433233 3.691689 1.787449 1.779391 0.000000 6.809436 7.198142 4.733795 3.514790 4.879926 4.304637 2.163426 3.581024 3.228352 4.193512 4.281779 2.710747 1.105935 5.435663 5.647516 3.693743 4.427050 2.681663 3.785039 2.814314 0.000000 5.728881 7.745634 4.160440 3.882595 3.483524 5.321691 2.180466 3.055502 3.487992 3.198856 4.828118 2.940408 1.106027 4.652073 5.944538 2.680156 4.944224 3.511963 3.834509 2.676605 1.787560 0.000000 5.209464 6.985454 4.314599 2.468789 3.932025 4.336520 2.194342 2.901603 2.713010 2.960044 4.134388 3.508980 1.103035 4.024741 5.165277 2.200163 4.627405 3.838645 4.364427 3.783119 1.779177 1.798576 0.000000 4.702266 5.759401 0.996890 4.392089 2.099737 5.298854 3.073960 1.962700 3.306729 2.484864 3.904101 3.374238 4.199395 3.223277 4.091545 3.457239 3.737439 4.410522 2.912018 3.638125 5.086314 4.179585 4.640418 0.000000 5.759750 4.703946 4.392150 0.996717 5.296636 2.098635 3.074701 3.306267 1.962635 3.902422 2.484432 4.199738 3.374990 4.091960 3.223888 3.732894 3.455510 4.177823 4.643306 5.085542 3.633532 4.413051 2.916438 5.192640 0.000000 2.563392 5.593410 3.618202 2.502802 3.448462 4.724659 3.996753 2.851009 3.037787 2.179289 3.964033 5.360685 4.436288 1.098723 3.671321 2.461736 4.801317 5.990690 5.462624 5.996196 5.361628 4.897577 3.871425 4.008672 3.367952 0.000000 2.556473 5.523709 2.779441 3.746074 2.786303 5.420567 4.304483 2.773060 3.570562 2.203351 4.243948 5.352694 5.109378 1.099971 3.692945 3.100606 4.766495 6.181115 5.135360 5.901432 6.118537 5.356394 4.888160 2.920753 4.642395 1.827239 0.000000 5.593356 2.563248 2.500599 3.619366 4.724363 3.449214 3.994871 3.035912 2.851215 3.962761 2.179793 4.432570 5.359596 3.670869 1.098623 4.798681 2.464916 4.888563 3.868781 5.361041 5.992453 5.991582 5.462888 3.366984 4.008792 3.640251 3.121393 0.000000 5.524371 2.556507 3.744369 2.781046 5.419713 2.784863 4.303526 3.568858 2.773270 4.242370 2.202554 5.106828 5.352623 3.692789 1.099966 4.762373 3.101081 5.348806 4.887678 6.117774 5.897083 6.183661 5.137642 4.641766 2.920739 3.121488 3.515937 1.827418 0.000000 2.684740 7.883136 3.519249 4.931629 0.993036 6.950000 4.320197 3.233069 4.610861 2.024223 5.809006 5.264208 4.544525 2.602401 5.927925 2.480592 6.065527 6.288471 5.323537 5.252847 5.635182 4.153534 4.509521 2.928499 5.916720 3.607754 2.922154 5.378349 5.972482 0.000000 7.880847 2.685811 4.934051 3.517512 6.949660 0.992956 4.322278 4.611550 3.233517 5.807444 2.024560 4.547703 5.264969 5.926049 2.601107 6.061590 2.481902 4.151780 4.518545 5.637315 5.249568 6.289381 5.327079 5.919141 2.925705 5.375698 5.971083 3.607536 2.917474 7.740263 0.000000 C9H16Br2O4 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 0 0 0 0 331.9018999999999 AuxInfo=1/0/N:12,13,14,15,10,11,7,8,9,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:31BrBrOOOOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s4s7s8;s5s8;s6s9;s7;s7;s1s10;s2s11;s10;s11;s12;s12;s12;s13;s13;s13;s3;s4;s14;s14;s15;s15;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4472156 0.1590237 0.1324377 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= 7260 NPrTT= 35313 LenC2= 7016 LenP2D= 23532. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 184 RedAO= T EigKep= 2.06D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -679.055596944314 -679.103552559930 -0.047955615615 -679.348317985198 -0.244765425268 -679.351819513125 -0.003501527927 -679.356333419541 -0.004513906417 -679.356644559640 -0.000311140099 -679.356656594177 -0.000012034537 -679.356658211792 -0.000001617615 -679.356658290032 -0.000000078240 -679.356658299183 -0.000000009152 -679.356658300169 -0.000000000986 -679.356658300221 -0.000000000051 -679.356658300218 0.000000000003 -679.356658300 13 6.585069231115e+02 -3.747676658194e+03 1.325283848003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137122. IVT= 122692 IEndB= 122692 NGot= 939524096 MDV= 794552695 LenX= 794552695 LenY= 794518398 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523598 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023769. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 94 vectors produced by pass 0 Test12= 7.61D-15 1.04D-09 XBig12= 2.16D+02 5.26D+00. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.61D-15 1.04D-09 XBig12= 2.76D+01 8.62D-01. 93 vectors produced by pass 2 Test12= 7.61D-15 1.04D-09 XBig12= 1.35D-01 5.37D-02. 93 vectors produced by pass 3 Test12= 7.61D-15 1.04D-09 XBig12= 4.66D-05 8.07D-04. 57 vectors produced by pass 4 Test12= 7.61D-15 1.04D-09 XBig12= 3.76D-09 5.75D-06. 3 vectors produced by pass 5 Test12= 7.61D-15 1.04D-09 XBig12= 3.78D-13 6.32D-08. 2 vectors produced by pass 6 Test12= 7.61D-15 1.04D-09 XBig12= 3.27D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 435 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.500 -0.023 143.864 -1.692 0.003 107.727 288.966 -0.038 212.971 -3.219 0.027 187.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2093.400S Thu May 4 00:50:50 2017 -18.78372 -18.78366 -18.77907 -18.77901 -9.98105 -9.98097 -9.97760 -9.97748 -9.96000 -9.95992 -9.92886 -9.89160 -9.89157 -0.97331 -0.96270 -0.94043 -0.93681 -0.79861 -0.76337 -0.76154 -0.69974 -0.69484 -0.65629 -0.62797 -0.59691 -0.57993 -0.52485 -0.51244 -0.48982 -0.47899 -0.46926 -0.43478 -0.43421 -0.42977 -0.42180 -0.40144 -0.38666 -0.38170 -0.37140 -0.36198 -0.35883 -0.35395 -0.34355 -0.33017 -0.32482 -0.31875 -0.31218 -0.30332 -0.28954 -0.27684 -0.26305 -0.26261 -0.25491 -0.25432 -0.24748 -0.24561 -0.23003 -0.21184 -0.07044 -0.06434 0.00063 0.01807 0.02620 0.03528 0.03671 0.04647 0.05434 0.06300 0.06859 0.08275 0.08351 0.10439 0.10580 0.11200 0.11226 0.11305 0.12090 0.13014 0.13091 0.14111 0.14483 0.15162 0.15391 0.16772 0.16893 0.16997 0.17871 0.19195 0.19531 0.20658 0.21317 0.22509 0.23939 0.23962 0.26423 0.26624 0.27940 0.28842 0.29114 0.30449 0.32110 0.34884 0.35873 0.35968 0.37011 0.37161 0.39567 0.40356 0.40755 0.41038 0.42033 0.42797 0.44376 0.44397 0.44820 0.45405 0.46130 0.46198 0.48400 0.49813 0.50524 0.54456 0.54928 0.56578 0.57258 0.59974 0.60659 0.65213 0.65596 0.68180 0.70549 0.71236 0.72307 0.79245 0.82365 0.83763 0.84673 0.88530 0.88593 0.89772 0.91347 0.93655 0.94277 0.95403 0.95969 0.99465 1.00864 1.03535 1.03660 1.06356 1.07477 1.11074 1.11600 1.12905 1.13409 1.16044 1.18624 1.20574 1.21882 1.22128 1.24987 1.25089 1.29395 1.33636 1.35977 1.65662 1.68037 1.79423 1.80608 6.62096 6.87454 22.36244 22.50064 22.54030 22.59235 22.61491 22.62901 22.64300 22.65855 22.68710 41.48217 41.49024 41.55449 41.57457 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 28 29 30 31 Br Br O O O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.034923 -0.034831 -0.469512 -0.469462 -0.471235 -0.471325 0.236251 0.148188 0.148372 -0.095018 -0.095496 -0.774223 -0.773500 -0.729802 -0.730091 0.246879 0.247402 0.227623 0.245292 0.224150 0.224062 0.227551 0.245019 0.376954 0.376859 0.330564 0.296856 0.330937 0.296698 0.359865 0.359893 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 15 Br Br O O O O C C C C C C C C C -0.034923 -0.034831 -0.092557 -0.092603 -0.111370 -0.111431 0.236251 0.148188 0.148372 0.151862 0.151907 -0.077157 -0.076868 -0.102381 -0.102456 0.00000 1.62125060e-04 5.52516811e-01 9.58897607e-04 1.88499820e+02 -2.30987369e-02 1.43864083e+02 -1.69236753e+00 3.37459627e-03 1.07727191e+02 -10.5121 -7.6476 -0.0005 -0.0002 0.0003 5.9638 30.0776 49.3302 52.6059 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 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|A|A|A|A|A|A|A|A|A|A|A|A 30.0720 49.3269 52.5141 73.5403 93.4937 100.1881 151.0581 152.7506 163.6035 171.7721 199.1587 205.9535 216.9495 239.7086 250.2229 261.9030 306.0533 307.2540 323.9918 388.6221 389.9018 407.3207 415.5333 475.3837 486.5240 497.8223 522.8636 537.3353 551.6802 580.2640 595.0276 686.3811 756.0325 787.5463 788.8530 837.3502 843.0706 940.9062 962.7650 964.0280 965.8495 987.4901 989.3647 1062.4113 1063.2917 1086.2221 1116.4533 1119.0866 1123.9844 1143.5875 1165.2946 1205.3318 1218.9087 1219.1866 1244.0987 1247.9459 1267.2010 1312.0025 1322.1620 1326.2799 1343.6469 1344.2738 1381.9404 1394.3313 1427.5305 1432.4219 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