Gaussian 09 GINC-KIMIK2019 CBGUSER 000269617 EM64L-G09RevD.01 27-Feb-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 292.08489999999983 0 1 AuxInfo=1/0/N:16,12,10,14,11,13,9,7,6,15,8,1,4,5,3,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:25BrSOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;;s6;s3;s6s8;s7;s8s10;s6;s7;s12;s1s13s14;s2;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21409.inp" -scrdir="/scratch/" chk=000269617.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 000269617 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 79 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 2 3 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 16 16 16 15 3 4 5 16 8 7 9 12 10 13 9 11 17 11 18 19 14 20 15 21 15 22 23 24 25 1.9123 1.7206 1.4298 1.4351 1.7298 1.3757 1.4215 1.4262 1.4331 1.4331 1.4306 1.3783 1.4282 1.0874 1.3703 1.0915 1.0956 1.372 1.09 1.3709 1.0913 1.4237 1.0913 1.103 1.1069 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 7 7 9 6 6 10 3 3 9 6 6 8 7 7 11 8 8 10 6 6 14 7 7 15 12 12 15 1 1 13 2 2 2 23 23 24 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 5 16 5 16 16 8 9 12 12 10 13 13 9 11 11 8 17 17 11 18 18 10 19 19 14 20 20 15 21 21 15 22 22 13 14 14 23 24 25 24 25 25 106.5487 106.6004 95.7634 120.7235 111.9983 111.8358 121.8217 119.4689 119.1671 121.3636 119.4352 119.3948 121.1699 116.24 121.0514 122.6126 118.9002 120.3863 120.7133 120.9789 118.6146 120.4062 118.6026 120.073 121.3192 120.7111 118.5829 120.706 119.4138 118.8661 121.7201 119.3601 121.0351 119.6049 119.9278 118.1191 121.9531 113.5177 112.9036 113.558 104.9732 106.0848 104.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 16 3 3 3 4 4 4 5 5 5 2 2 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 3 3 11 11 3 3 9 9 7 7 18 18 6 6 20 20 7 7 21 21 12 12 22 22 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 16 16 16 16 16 16 16 16 16 8 8 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 8 8 8 23 24 25 23 24 25 23 24 25 9 11 10 13 10 13 8 17 8 17 14 20 14 20 11 18 11 18 15 21 15 21 6 17 6 17 10 19 10 19 8 19 8 19 15 22 15 22 1 14 1 14 1 13 1 13 -69.7614 60.3844 175.2308 -119.2739 0.05 119.4356 130.2674 -110.4087 8.9769 -8.7998 110.5241 -130.0903 140.8404 -42.6308 -0.3714 179.7408 179.8633 -0.0245 0.3905 -179.757 -179.8495 0.0031 0.0063 179.9191 -179.7544 0.1584 0.0253 -179.7511 179.911 0.1346 0.0514 -179.9228 -179.8344 0.1914 176.3989 -3.4532 -0.0706 -179.9227 -176.577 2.6014 -0.2736 178.9049 0.2911 -178.8767 -179.9366 0.8957 -0.0139 179.9516 -179.9249 0.0407 179.9389 -0.0606 -0.0877 179.9128 -179.9573 0.0422 0.0766 -179.9239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 150 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 25 25 25 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= 6903 NPrTT= 34538 LenC2= 6194 LenP2D= 20416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 4.22D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00257 0.01001 0.01692 0.01724 0.01792 0.01930 0.01940 0.01964 0.02005 0.02070 0.02098 0.02118 0.02179 0.02227 0.02252 0.02342 0.02615 0.03033 0.04952 0.06566 0.06721 0.07818 0.10282 0.12622 0.14642 0.15573 0.15790 0.15985 0.16002 0.16014 0.16040 0.16133 0.16491 0.17509 0.18377 0.21640 0.22357 0.22651 0.23542 0.23863 0.24541 0.24743 0.24870 0.25280 0.27183 0.32966 0.33376 0.33437 0.34186 0.34641 0.34666 0.34712 0.34853 0.35248 0.36736 0.38683 0.39109 0.39894 0.41121 0.41388 0.43148 0.46901 0.48598 0.49089 0.49938 0.52909 0.65273 1.00949 RFO step: Lambda=-2.68109948D-08. 1 2 3 0.00195530 0.00000258 0.00000000 0.00000197 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3.70452 3.88330 3.07608 3.07245 3.59141 2.60343 2.74342 2.69462 2.71336 2.71973 2.70368 2.66543 2.72411 2.06956 2.62635 2.07077 2.06803 2.63725 2.07048 2.63664 2.06811 2.69892 2.06585 2.07636 2.07402 2.07317 1.89024 1.98370 1.60715 2.09224 1.91928 1.90999 2.02053 2.08159 2.07467 2.12692 2.07967 2.08274 2.12076 2.09804 2.08318 2.10167 2.09985 2.10552 2.07781 2.10936 2.07515 2.09867 2.09370 2.06298 2.12642 2.11477 2.07918 2.08923 2.08666 2.08795 2.10858 2.07652 2.11154 2.09512 2.08616 2.06604 2.13099 1.85470 1.84561 1.84640 1.96969 1.97380 1.96079 -0.97180 1.39952 -2.92369 3.14125 -1.04449 1.03866 1.21549 -2.97025 -0.88710 -1.11706 0.98038 3.06354 1.44504 -1.72237 0.00646 -3.13972 -3.13285 0.00416 0.01123 -3.12992 -3.13272 0.00931 -0.00316 3.13483 3.14078 -0.00440 -0.00288 3.13582 -3.13978 -0.00108 -0.00155 3.14090 3.13534 -0.00539 3.08312 -0.05890 -0.03238 3.10878 -3.07978 0.04855 0.03594 -3.11891 -0.01802 3.13733 3.12650 -0.00133 -0.00046 3.14029 -3.13844 0.00231 3.13967 -0.00218 -0.00280 3.13854 -3.13862 0.00323 0.00381 -3.13752 0.00000 0.00001 -0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 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 -0.00049 -0.00008 -0.00002 0.00002 0.00006 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00018 -0.00034 -0.00016 0.00025 -0.00005 0.00001 0.00039 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00008 0.00009 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00004 0.00004 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00006 0.00012 -0.00014 -0.00050 -0.00028 -0.00042 0.00141 0.00145 0.00127 0.00129 0.00133 0.00116 0.00098 0.00102 0.00085 0.00034 0.00036 0.00008 0.00000 0.00005 -0.00003 0.00008 0.00000 0.00011 0.00003 0.00001 -0.00002 -0.00002 -0.00005 -0.00013 -0.00007 -0.00006 0.00001 0.00001 0.00005 -0.00006 -0.00003 -0.00015 -0.00008 -0.00018 -0.00010 0.00010 0.00007 0.00012 0.00010 0.00003 0.00006 -0.00003 0.00000 0.00002 0.00002 0.00005 0.00005 -0.00002 0.00002 -0.00006 -0.00002 0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00017 -0.00004 0.00004 0.00008 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00029 -0.00025 -0.00007 0.00000 0.00008 -0.00007 0.00025 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00008 0.00009 -0.00002 0.00002 0.00004 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00005 0.00000 0.00002 -0.00001 0.00006 -0.00107 -0.00101 -0.00118 0.00047 0.00045 0.00049 0.00017 0.00015 0.00020 0.00016 0.00014 0.00019 0.00199 0.00171 -0.00021 -0.00002 -0.00014 0.00004 0.00012 0.00015 0.00006 0.00009 -0.00006 0.00005 0.00001 0.00012 0.00009 0.00001 -0.00010 -0.00018 0.00003 -0.00012 0.00023 0.00008 -0.00020 -0.00023 0.00008 0.00005 0.00008 0.00020 -0.00020 -0.00008 0.00011 -0.00001 0.00019 0.00007 -0.00001 0.00006 -0.00012 -0.00006 -0.00007 -0.00010 0.00008 0.00005 0.00005 0.00009 -0.00001 0.00003 0.00000 -0.00031 -0.00012 0.00001 0.00010 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00007 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00047 -0.00058 -0.00023 0.00025 0.00003 -0.00005 0.00065 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00007 0.00006 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00003 0.00004 -0.00002 -0.00002 -0.00004 -0.00008 0.00000 0.00008 0.00011 -0.00008 -0.00157 -0.00129 -0.00159 0.00187 0.00190 0.00177 0.00146 0.00149 0.00135 0.00114 0.00117 0.00103 0.00233 0.00207 -0.00013 -0.00002 -0.00010 0.00002 0.00020 0.00016 0.00017 0.00012 -0.00004 0.00004 -0.00001 0.00007 -0.00004 -0.00006 -0.00016 -0.00018 0.00004 -0.00007 0.00016 0.00005 -0.00036 -0.00032 -0.00010 -0.00006 0.00018 0.00027 -0.00008 0.00001 0.00015 0.00005 0.00016 0.00007 0.00001 0.00007 -0.00007 -0.00001 -0.00009 -0.00008 0.00002 0.00003 0.00007 0.00005 0.00000 -0.00001 3.70452 3.88299 3.07597 3.07246 3.59151 2.60346 2.74343 2.69464 2.71337 2.71971 2.70370 2.66537 2.72410 2.06957 2.62639 2.07077 2.06803 2.63724 2.07048 2.63664 2.06811 2.69894 2.06586 2.07635 2.07401 2.07317 1.89071 1.98312 1.60692 2.09249 1.91931 1.90993 2.02118 2.08159 2.07465 2.12694 2.07966 2.08276 2.12076 2.09798 2.08324 2.10167 2.09986 2.10548 2.07784 2.10936 2.07517 2.09865 2.09370 2.06303 2.12638 2.11477 2.07920 2.08921 2.08666 2.08793 2.10860 2.07655 2.11154 2.09509 2.08620 2.06602 2.13097 1.85466 1.84553 1.84640 1.96977 1.97391 1.96071 -0.97336 1.39823 -2.92528 -3.14006 -1.04259 1.04043 1.21695 -2.96876 -0.88575 -1.11593 0.98155 3.06457 1.44737 -1.72030 0.00633 -3.13974 -3.13294 0.00418 0.01143 -3.12977 -3.13256 0.00943 -0.00321 3.13487 3.14077 -0.00433 -0.00292 3.13577 -3.13994 -0.00126 -0.00151 3.14083 3.13550 -0.00534 3.08276 -0.05922 -0.03248 3.10873 -3.07960 0.04882 0.03586 -3.11890 -0.01787 3.13739 3.12667 -0.00126 -0.00045 3.14036 -3.13851 0.00230 3.13958 -0.00226 -0.00278 3.13857 -3.13855 0.00328 0.00381 -3.13753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.007138 0.001955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.215561e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 2 3 6 6 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 16 16 16 15 3 4 5 16 8 7 9 12 10 13 9 11 17 11 18 19 14 20 15 21 15 22 23 24 25 1.9603 2.055 1.6278 1.6259 1.9005 1.3777 1.4518 1.4259 1.4359 1.4392 1.4307 1.4105 1.4415 1.0952 1.3898 1.0958 1.0944 1.3956 1.0956 1.3953 1.0944 1.4282 1.0932 1.0988 1.0975 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 7 7 9 6 6 10 3 3 9 6 6 8 7 7 11 8 8 10 6 6 14 7 7 15 12 12 15 1 1 13 2 2 2 23 23 24 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 4 5 16 5 16 16 8 9 12 12 10 13 13 9 11 11 8 17 17 11 18 18 10 19 19 14 20 20 15 21 21 15 22 22 13 14 14 23 24 25 24 25 25 108.3028 113.6578 92.0832 119.8764 109.9666 109.4342 115.7681 119.2665 118.8697 121.8637 119.1566 119.3325 121.5104 120.2091 119.3574 120.4168 120.3128 120.6376 119.0496 120.8572 118.8976 120.2449 119.9603 118.2003 121.8349 121.1676 119.1283 119.7038 119.557 119.6305 120.8125 118.9761 120.9822 120.0417 119.528 118.3755 122.0965 106.2667 105.7456 105.7911 112.8551 113.0902 112.345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 16 3 3 3 4 4 4 5 5 5 2 2 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 3 3 11 11 3 3 9 9 7 7 18 18 6 6 20 20 7 7 21 21 12 12 22 2 2 2 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 3 3 3 16 16 16 16 16 16 16 16 16 8 8 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 8 8 8 23 24 25 23 24 25 23 24 25 9 11 10 13 10 13 8 17 8 17 14 20 14 20 11 18 11 18 15 21 15 21 6 17 6 17 10 19 10 19 8 19 8 19 15 22 15 22 1 14 1 14 1 13 1 -55.6798 80.1869 -167.5149 -180.0197 -59.8448 59.5111 69.6423 -170.1828 -50.8269 -64.0031 56.1718 175.5277 82.7945 -98.6846 0.3699 -179.8929 -179.4989 0.2384 0.6435 -179.3315 -179.4919 0.5332 -0.1813 179.6128 179.9535 -0.2524 -0.1649 179.6695 -179.8962 -0.0618 -0.0891 179.9603 179.6418 -0.3089 176.6497 -3.3749 -1.8553 178.12 -176.4584 2.7817 2.0592 -178.7006 -1.0324 179.7559 179.1355 -0.0763 -0.0263 179.9251 -179.8192 0.1322 179.8897 -0.1251 -0.1603 179.825 -179.8296 0.185 0.2185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.08489999999983 AuxInfo=1/0/N:16,12,10,14,11,13,9,7,6,15,8,1,4,5,3,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1/rA:25BrSOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;s2;s2;s2;;s6;s3;s6s8;s7;s8s10;s6;s7;s12;s1s13s14;s2;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.478200 0.000000 8.255466 1.720572 0.000000 9.490172 1.429847 2.531064 0.000000 9.542370 1.435109 2.535900 2.490120 0.000000 4.713921 5.055649 3.649158 5.198708 5.467125 0.000000 4.194861 5.325545 4.165570 5.529207 5.380183 1.421474 0.000000 6.908655 2.710896 1.375681 3.205816 3.134535 2.415291 2.791751 0.000000 6.140060 3.851483 2.338568 4.082617 4.482376 1.426156 2.459495 1.378310 0.000000 5.345944 4.514375 3.670440 4.870188 4.263433 2.465059 1.433081 2.406485 2.827362 0.000000 6.593441 3.181215 2.441135 3.718797 2.968193 2.837656 2.439849 1.428206 2.461990 1.370265 0.000000 4.158626 6.300175 4.830882 6.327716 6.840634 1.433104 2.461705 3.736546 2.493031 3.771389 4.270413 0.000000 2.855246 6.723292 5.595730 6.857733 6.698252 2.462415 1.430609 4.222287 3.764641 2.494517 3.747314 2.822093 0.000000 2.872320 7.468585 6.057940 7.468106 7.870957 2.438131 2.827234 4.853408 3.744193 4.260174 5.091361 1.371995 2.443810 0.000000 1.912333 7.634154 6.362978 7.683087 7.790240 2.801937 2.419196 5.030913 4.227988 3.735765 4.859003 2.413430 1.370933 1.423688 0.000000 10.801767 1.729796 2.559358 2.624801 2.626482 6.190207 6.676216 3.898778 4.831752 5.977632 4.623742 7.302473 8.104269 8.574578 8.912983 0.000000 6.758431 4.099709 2.560264 4.251113 4.992021 2.187501 3.448377 2.147808 1.087379 3.914609 3.446597 2.737018 4.645960 4.102865 4.877011 4.759147 0.000000 5.398311 5.189858 4.574194 5.553983 4.675961 3.445159 2.177953 3.407785 3.918792 1.091539 2.140820 4.636961 2.709363 4.887440 4.072729 6.705492 5.006092 0.000000 7.499094 2.885969 2.697112 3.598620 2.210174 3.932876 3.442953 2.192825 3.441950 2.153804 1.095649 5.365766 4.645622 6.165677 5.843877 4.345839 4.334702 2.492296 0.000000 5.016234 6.454680 4.939200 6.437657 7.185348 2.176332 3.441097 4.078847 2.709407 4.638099 4.901411 1.089956 3.911991 2.144199 3.412113 7.254622 2.499321 5.582960 5.976503 0.000000 2.989051 7.176391 6.211907 7.341656 6.948613 3.444429 2.178284 4.851117 4.634579 2.712695 4.078111 3.913352 1.091281 3.441445 2.154886 8.637575 5.591443 2.468823 4.794665 5.003222 0.000000 2.957591 8.418508 6.975462 8.367242 8.896242 3.436116 3.918202 5.835893 4.638578 5.351234 6.162333 2.148730 3.418725 1.091265 2.180085 9.449942 4.818658 5.957595 7.242848 2.491179 4.327494 0.000000 11.499668 2.394017 3.336865 3.439969 2.728480 6.975008 7.330444 4.614730 5.664805 6.490932 5.123491 8.149812 8.743254 9.387488 9.635315 1.102954 5.679906 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22.70748 22.72810 22.76757 22.79297 41.48685 41.48973 41.55485 191.46780 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.36340 -18.81411 -18.78197 -18.78196 -9.97956 -9.96078 -9.95818 -9.92874 -9.92783 -9.92191 -9.91994 -9.91888 -9.91794 -9.91532 -9.91475 -7.96584 -5.98545 -5.98303 -5.98110 -1.13852 -1.00755 -0.99506 -0.82194 -0.79188 -0.77592 -0.74344 -0.71837 -0.68420 -0.67280 -0.61821 -0.58663 -0.56185 -0.55762 -0.53125 -0.48507 -0.47427 -0.47152 -0.45528 -0.44212 -0.42007 -0.41505 -0.41223 -0.40506 -0.39732 -0.38945 -0.38249 -0.37049 -0.35531 -0.35060 -0.32560 -0.31565 -0.31176 -0.30629 -0.29686 -0.28698 -0.27870 -0.27292 -0.25645 -0.24924 -0.22662 -0.20136 -0.08025 -0.06969 -0.04116 -0.03373 -0.02378 -0.01137 0.03634 0.03849 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0.16269 0.23601 1.17431 0.81403 0.74933 0.55930 0.96134 0.90628 0.77824 0.09439 0.08354 0.22950 1.17435 0.81399 0.75533 0.52887 0.92373 0.93562 0.76956 0.07064 0.18521 0.24056 1.17433 0.81394 0.75242 0.53017 0.91121 0.94438 0.78291 0.01176 0.20106 0.21940 1.17436 0.81405 0.75477 0.51508 0.95052 0.90243 0.77641 0.06933 0.01853 0.21727 1.17445 0.81398 0.74549 0.67286 0.79695 0.93232 0.83351 -0.04767 0.05417 0.26801 1.17402 0.81432 0.73075 0.78500 0.91150 0.92879 0.97541 0.15144 0.16547 0.19981 0.51418 0.21835 0.51682 0.23758 0.50540 0.19046 0.51745 0.23477 0.51393 0.22503 0.51396 0.23308 0.49468 0.20972 0.49177 0.18674 0.49484 0.20979 3.4581 3.0693 -1.6973 4.9255 -95.4097 -100.8848 -118.8690 11.0030 -6.9872 2.2094 9.6448 4.1697 -13.8145 11.0030 -6.9872 2.2094 261.7898 23.8409 -43.9528 4.7136 85.2108 -31.6243 10.8540 5.0057 -8.8814 -7.7497 -7202.1830 -703.9514 -325.8703 139.4485 -181.6522 -116.3191 -23.6521 -128.8248 -47.0134 -1411.4776 -1476.8350 -182.4980 -8.2549 -25.8482 -42.8982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.08489999999983 AuxInfo=1/0/N:12,10,14,11,13,9,7,6,15,8,1,3;16,4,5,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;2.1,3.1,4.3/rA:25BrS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;;s6;s3;s6s8;s7;s8s10;s6;s7;s12;s1s13s14;s2;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.486338 0.000000 8.384711 2.054954 0.000000 9.089418 1.627793 2.995578 0.000000 10.000803 1.625870 3.089929 2.815998 0.000000 4.790806 4.901404 3.718920 4.644058 5.762554 0.000000 4.255769 5.487647 4.224600 5.514147 6.001574 1.451754 0.000000 7.024564 2.929560 1.377676 3.432661 3.749510 2.460282 2.848006 0.000000 6.216651 3.637224 2.417214 3.505452 4.703171 1.425929 2.482920 1.410486 0.000000 5.412568 5.008910 3.698592 5.437030 5.244914 2.492957 1.439219 2.451662 2.850077 0.000000 6.676756 3.817395 2.433783 4.524077 4.092244 2.860321 2.460641 1.441539 2.475145 1.389806 0.000000 4.230124 5.933558 4.917658 5.344990 6.916522 1.435850 2.486389 3.784867 2.501321 3.797658 4.295689 0.000000 2.913029 6.860891 5.655019 6.771315 7.298631 2.487886 1.430726 4.278590 3.785116 2.504146 3.772367 2.845912 0.000000 2.922995 7.194008 6.162011 6.609152 8.039122 2.466459 2.860097 4.926683 3.775981 4.299066 5.137298 1.395570 2.470654 0.000000 1.960346 7.576301 6.449563 7.217527 8.186597 2.830647 2.441953 5.102120 4.256396 3.768376 4.902566 2.432804 1.395251 1.428204 0.000000 10.992723 1.900492 2.849321 2.893846 2.882972 6.243145 6.941568 4.142718 4.843193 6.435698 5.127645 7.206950 8.359527 8.551038 9.042233 0.000000 6.848010 3.570603 2.646492 3.127396 4.904386 2.196426 3.483483 2.165406 1.095165 3.944855 3.461375 2.756010 4.679423 4.145673 4.916400 4.536103 0.000000 5.469652 5.833275 4.589632 6.368253 5.828374 3.481591 2.190066 3.450308 3.945846 1.095803 2.160222 4.672858 2.728987 4.935163 4.116467 7.261694 5.040643 0.000000 7.587173 3.865706 2.645190 4.899106 3.805846 3.953929 3.465031 2.183257 3.449516 2.175704 1.094356 5.389554 4.675937 6.212758 5.892238 5.028703 4.339885 2.519059 0.000000 5.082173 5.912238 5.050908 5.120788 7.075017 2.189443 3.477824 4.137513 2.733750 4.678046 4.940105 1.095649 3.941554 2.159492 3.429822 7.025575 2.532495 5.630142 6.011718 0.000000 3.020676 7.486657 6.275635 7.542441 7.732167 3.480388 2.189280 4.921440 4.668037 2.737938 4.121935 3.940280 1.094399 3.462861 2.169965 9.012433 5.635337 2.504890 4.848082 5.035916 0.000000 3.009574 8.035924 7.083207 7.301768 8.948581 3.462450 3.953075 5.907414 4.669091 5.392143 6.208718 2.171042 3.451248 1.093203 2.190467 9.342849 4.859689 6.008579 7.290196 2.501274 4.353109 0.000000 11.804956 2.447242 3.856672 3.157662 3.099017 7.096820 7.815448 5.083845 5.721282 7.323094 6.035834 8.000372 9.214140 9.341313 9.867361 1.098765 5.354345 8.128755 5.905186 7.764137 9.868471 10.096421 0.000000 11.252469 2.438950 2.884486 3.771871 3.027717 6.551578 7.078668 4.242556 5.179061 6.387787 5.014958 7.643642 8.507660 8.952153 9.314283 1.097524 5.044673 7.113544 4.715128 7.575291 9.066586 9.810513 1.829920 0.000000 10.791004 2.439308 2.881266 3.000692 3.768318 6.002046 6.871282 4.122985 4.578233 6.544994 5.303873 6.828076 8.273642 8.208821 8.831614 1.097077 4.077938 7.459759 5.379222 6.522929 9.015642 8.930389 1.832035 1.823093 0.000000 1.2649609 0.1134677 0.1097103 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6903 NPrTT= 34538 LenC2= 6152 LenP2D= 20088. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 4.58D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1059.99252742192 -1060.00795330886 -0.015425886934 -1060.32048381183 -0.312530502974 -1059.61362605739 0.706857754446 -1060.46194011238 -0.848314054994 -1060.51323777255 -0.051297660174 -1060.53158648079 -0.018348708236 -1060.53436937631 -0.002782895519 -1060.53448971803 -0.000120341718 -1060.53450225186 -0.000012533833 -1060.53450412961 -0.000001877753 -1060.53450421138 -0.000000081768 -1060.53450425124 -0.000000039862 -1060.53450425222 -0.000000000980 -1060.53450425257 -0.000000000342 -1060.53450425257 -0.000000000008 -1060.53450425258 -0.000000000004 -1060.53450425 17 1.049485610548e+03 -4.773407695155e+03 1.519822891895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 939524096 MDV= 784896515 LenX= 784896515 LenY= 784861105 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.36053677e+00 1.20756412e+00 -6.67758864e-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 35 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.018384801 -0.005808367 0.000098001 0.006961888 0.102177272 -0.066724864 -0.010508212 0.043378787 -0.028466213 -0.016609144 0.005973076 0.206101741 0.017650462 -0.177348623 -0.092512120 0.002907598 0.015792754 0.001749054 -0.003424997 -0.015289093 -0.002339629 -0.010309672 -0.009640656 -0.000076982 -0.011666293 0.001363856 0.002520082 -0.017741945 -0.004698523 0.001190845 0.013888992 -0.001878957 -0.002844554 0.016584309 0.003533426 -0.000469170 0.012387544 -0.010507616 -0.002844463 -0.015945610 0.000504708 0.001208356 -0.002265396 0.009690369 0.001954108 0.058523386 0.059221498 -0.031578710 0.002343195 0.003819241 0.000945147 -0.000290524 -0.002817425 -0.000682470 -0.001910299 0.001556551 0.000295534 -0.000195936 0.003930504 0.000732771 -0.001384761 -0.001943406 -0.000295636 -0.001446868 0.001029628 0.000278889 -0.005889057 -0.008522192 0.002429153 -0.006944239 -0.006865999 0.003495372 -0.006329618 -0.006650815 0.005835759 0.206101741 0.038621767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.63017795797 -1060.63019519926 -0.000017241286 -1060.63018053600 0.000014663253 -1060.63019525900 -0.000014723000 -1060.63019602739 -0.000000768383 -1060.63019604589 -0.000000018507 -1060.63019607806 -0.000000032168 -1060.63019607938 -0.000000001319 -1060.63019607947 -0.000000000088 -1060.63019607945 0.000000000018 -1060.63019608 10 1.047569169233e+03 -4.676988749139e+03 1.473497634034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 939524096 MDV= 784896515 LenX= 784896515 LenY= 784861105 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= 17578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.296594 -18.803580 -18.791262 -18.790915 -9.979752 -9.979408 -9.965983 -9.945787 -9.943217 -9.936207 -9.935270 -9.934683 -9.931502 -9.930157 -9.927265 -7.888836 -5.909145 -5.907133 -5.905049 -0.989112 -0.942131 -0.898532 -0.824128 -0.784552 -0.746695 -0.732140 -0.722207 -0.688981 -0.662383 -0.603333 -0.590763 -0.565634 -0.557279 -0.487208 -0.478639 -0.476539 -0.448361 -0.441806 -0.440480 -0.423322 -0.416539 -0.408566 -0.399498 -0.396414 -0.395198 -0.380664 -0.371477 -0.358197 -0.336862 -0.329346 -0.321263 -0.301252 -0.285897 -0.269180 -0.266438 -0.265280 -0.259572 -0.256777 -0.245464 -0.234526 -0.212710 -0.158414 -0.090810 -0.069277 -0.058342 -0.056633 -0.033973 -0.019786 0.009371 0.028106 0.037258 0.051419 0.052759 0.075162 0.092741 0.101324 0.104087 0.109500 0.134491 0.135285 0.140923 0.145097 0.146547 0.159781 0.165611 0.190561 0.208606 0.210406 0.218607 0.223536 0.230759 0.247951 0.251245 0.256057 0.282809 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0.01055 -0.00073 -0.00494 0.00245 0.00206 -0.00490 0.00153 -0.00100 -0.00987 -0.01261 -0.00437 -0.01146 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21476 0.78605 0.95405 1.35002 1.35371 0.19289 0.52104 0.54685 0.00866 0.02483 0.02088 0.74114 1.22723 0.97891 1.00484 1.17646 0.55275 1.79760 1.79535 1.79626 0.21005 0.20875 0.20992 0.69496 0.68537 0.67943 0.51908 0.29072 0.43102 1.13266 0.85901 0.97060 0.93143 1.01185 1.29867 1.00955 0.26606 0.49478 0.42251 1.13290 0.85887 0.98490 1.01666 1.13525 1.12295 0.98681 0.45796 0.44529 0.36616 1.13291 0.85887 0.98571 1.01686 1.14700 0.88501 1.21110 0.46698 0.31273 0.48389 1.17435 0.81385 0.75585 0.44266 0.91967 0.89007 0.80141 -0.11514 -0.23246 0.13346 1.17437 0.81383 0.75786 0.45271 0.91406 0.89250 0.79386 -0.09023 -0.22469 0.13393 1.17444 0.81403 0.77048 0.33984 0.78638 0.91754 0.83129 -0.02818 -0.07284 0.15510 1.17439 0.81391 0.75607 0.57806 0.91412 0.91748 0.77586 0.12412 0.22901 0.22410 1.17438 0.81402 0.75401 0.54715 0.91864 0.90962 0.78530 0.09959 0.16044 0.21686 1.17441 0.81403 0.75520 0.55974 0.93583 0.88797 0.78377 0.10272 0.12288 0.22217 1.17439 0.81400 0.75637 0.55072 0.91431 0.91122 0.78208 0.09063 0.18035 0.21287 1.17435 0.81397 0.75257 0.54943 0.90390 0.91924 0.80128 0.02047 0.20127 0.20869 1.17439 0.81408 0.75525 0.52782 0.93129 0.88519 0.79832 0.03980 0.06066 0.20899 1.17454 0.81398 0.74914 0.67756 0.76821 0.91643 0.83383 -0.01302 0.07438 0.22732 1.17431 0.81424 0.73968 0.79539 0.84090 0.91298 0.93302 0.16118 0.18419 0.18668 0.50946 0.22267 0.51423 0.24025 0.51012 0.23052 0.51357 0.23499 0.51141 0.22512 0.51182 0.23166 0.50054 0.21439 0.49999 0.20876 0.50021 0.21209 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 Br S O O O C C C C C C C C C C C H H H H H H H H H 0.026250 1.000152 -0.397111 -0.507756 -0.501059 0.416290 0.381806 0.311924 -0.507110 -0.380003 -0.358714 -0.386937 -0.345167 -0.195797 -0.222385 -0.742582 0.267870 0.245519 0.259361 0.251437 0.263467 0.256520 0.285070 0.291253 0.287702 0.00000 4.32988987e-01 8.78053663e-01 -1.00515224e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1005 2.2318 -2.5548 3.5664 -98.7999 -102.4704 -118.4221 10.8327 -8.8491 6.1519 7.7642 4.0937 -11.8580 10.8327 -8.8491 6.1519 216.7087 2.8797 -69.4021 1.8318 69.7169 -41.1162 6.6985 -8.6310 -27.5239 -5.9073 -7319.5355 -695.5153 -589.1332 140.4855 -156.0773 -164.3240 -65.9124 -96.5347 -116.1059 -1443.4230 -1496.9436 -216.2047 32.1172 -54.9358 -86.3791 0 -1060.6301961 7.264E-9 1.303E-5 5.7725252,3.0435806,-8.8161058,8.0538843,-6.5791024,4.5738064 C01 [X(C11H9Br1O3S1)] 0.432989 0.8780537 -1.0051522 @ -0.000001392 0.000004538 0.000013005 -0.000028833 0.000024154 0.000047843 -0.000003265 -0.000017411 0.000005038 0.000016854 -0.000004306 -0.000030331 0.000016444 -0.000014322 -0.000022785 -0.000005663 0.000000295 -0.000002571 0.000001238 -0.000004871 0.000011192 -0.000031922 0.000004571 0.000001088 0.000015687 0.000001062 -0.000017546 -0.000022427 -0.000002868 0.000006322 0.000021383 0.000005790 -0.000006620 0.000008663 0.000000217 -0.000000784 -0.000003218 -0.000002548 0.000010244 0.000001126 0.000004102 0.000007805 -0.000004862 0.000005718 0.000007225 0.000027844 0.000017158 -0.000031089 0.000000094 -0.000002793 -0.000000504 -0.000001467 -0.000004046 0.000009843 -0.000007368 -0.000005666 0.000006385 0.000000847 0.000004868 -0.000001290 -0.000000309 0.000001229 0.000010174 0.000003135 0.000005216 0.000003535 -0.000001650 -0.000008395 -0.000006813 -0.000009424 -0.000007083 -0.000006708 0.000008485 -0.000004611 -0.000012658 292.08489999999983 AuxInfo=1/0/N:12,10,14,11,13,9,7,6,15,8,1,3;16,4,5,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;2.1,3.1,4.3/rA:25BrS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;;s6;s3;s6s8;s7;s8s10;s6;s7;s12;s1s13s14;s2;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000269617 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9BrO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.08489999999983 0 1 AuxInfo=1/0/N:12,10,14,11,13,9,7,6,15,8,1,3;16,4,5,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;2.1,3.1,4.3/rA:25BrS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;;s6;s3;s6s8;s7;s8s10;s6;s7;s12;s1s13s14;s2;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22798.inp" -scrdir="/scratch/" chk=000269617-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 000269617 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 79 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000259 0.000057 0.089961 0.034345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.497641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1095.2917361318 187 427 187 61 61 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 25 25 25 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 0 292.08489999999983 AuxInfo=1/0/N:12,10,14,11,13,9,7,6,15,8,1,3;16,4,5,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;2.1,3.1,4.3/rA:25BrS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;;s6;s3;s6s8;s7;s8s10;s6;s7;s12;s1s13s14;s2;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.486338 0.000000 8.384710 2.054954 0.000000 9.089418 1.627793 2.995578 0.000000 10.000803 1.625870 3.089930 2.815999 0.000000 4.790805 4.901405 3.718920 4.644059 5.762555 0.000000 4.255769 5.487647 4.224600 5.514147 6.001575 1.451754 0.000000 7.024565 2.929560 1.377676 3.432662 3.749510 2.460283 2.848006 0.000000 6.216651 3.637224 2.417214 3.505452 4.703171 1.425930 2.482920 1.410487 0.000000 5.412569 5.008909 3.698592 5.437030 5.244914 2.492958 1.439219 2.451662 2.850077 0.000000 6.676756 3.817394 2.433783 4.524076 4.092244 2.860322 2.460641 1.441538 2.475145 1.389806 0.000000 4.230123 5.933558 4.917658 5.344991 6.916522 1.435850 2.486388 3.784868 2.501321 3.797658 4.295689 0.000000 2.913029 6.860891 5.655019 6.771315 7.298631 2.487886 1.430726 4.278590 3.785115 2.504146 3.772366 2.845912 0.000000 2.922994 7.194008 6.162011 6.609152 8.039122 2.466459 2.860097 4.926684 3.775982 4.299066 5.137298 1.395570 2.470654 0.000000 1.960346 7.576302 6.449563 7.217527 8.186597 2.830647 2.441953 5.102120 4.256396 3.768376 4.902566 2.432803 1.395252 1.428204 0.000000 10.992723 1.900492 2.849320 2.893846 2.882972 6.243146 6.941568 4.142718 4.843193 6.435698 5.127645 7.206950 8.359527 8.551039 9.042233 0.000000 6.848009 3.570603 2.646492 3.127397 4.904386 2.196426 3.483482 2.165406 1.095164 3.944854 3.461375 2.756009 4.679422 4.145673 4.916400 4.536103 0.000000 5.469652 5.833275 4.589632 6.368253 5.828374 3.481591 2.190066 3.450308 3.945846 1.095803 2.160222 4.672857 2.728987 4.935162 4.116467 7.261694 5.040642 0.000000 7.587173 3.865706 2.645191 4.899106 3.805846 3.953930 3.465031 2.183257 3.449516 2.175703 1.094356 5.389554 4.675937 6.212758 5.892238 5.028703 4.339885 2.519059 0.000000 5.082172 5.912239 5.050908 5.120789 7.075017 2.189443 3.477824 4.137514 2.733750 4.678046 4.940105 1.095648 3.941553 2.159492 3.429821 7.025575 2.532495 5.630141 6.011718 0.000000 3.020676 7.486657 6.275635 7.542441 7.732167 3.480388 2.189281 4.921440 4.668037 2.737938 4.121935 3.940280 1.094399 3.462860 2.169965 9.012433 5.635337 2.504890 4.848082 5.035915 0.000000 3.009573 8.035925 7.083207 7.301769 8.948582 3.462450 3.953075 5.907415 4.669091 5.392143 6.208719 2.171042 3.451249 1.093203 2.190467 9.342850 4.859689 6.008579 7.290197 2.501274 4.353109 0.000000 11.804955 2.447242 3.856671 3.157661 3.099018 7.096820 7.815448 5.083845 5.721282 7.323093 6.035834 8.000372 9.214139 9.341313 9.867361 1.098765 5.354345 8.128755 5.905186 7.764137 9.868471 10.096421 0.000000 11.252468 2.438950 2.884486 3.771871 3.027718 6.551578 7.078667 4.242555 5.179061 6.387786 5.014957 7.643642 8.507659 8.952153 9.314282 1.097524 5.044673 7.113544 4.715127 7.575291 9.066586 9.810513 1.829921 0.000000 10.791004 2.439308 2.881266 3.000692 3.768319 6.002046 6.871282 4.122985 4.578233 6.544994 5.303873 6.828076 8.273642 8.208821 8.831615 1.097077 4.077939 7.459759 5.379222 6.522929 9.015642 8.930390 1.832034 1.823093 0.000000 C11H9BrO3S 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 0 292.08489999999983 AuxInfo=1/0/N:12,10,14,11,13,9,7,6,15,8,1,3;16,4,5,2/E:;(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1;2.1,3.1,4.3/rA:25BrS3O1O1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s2;s2;;s6;s3;s6s8;s7;s8s10;s6;s7;s12;s1s13s14;s2;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2649608 0.1134677 0.1097103 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= 6903 NPrTT= 34538 LenC2= 6152 LenP2D= 20088. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 4.58D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1060.03458182725 -1060.21979608980 -0.185214262553 -1060.00754826159 0.212247828211 -1059.45272624584 0.554822015751 -1059.85562763241 -0.402901386572 -1060.59647259019 -0.740844957784 -1060.57952811896 0.016944471231 -1060.51394124819 0.065586870769 -1060.62521353634 -0.111272288147 -1060.62997019124 -0.004756654901 -1060.63016979717 -0.000199605933 -1060.63022136944 -0.000051572263 -1060.63022395365 -0.000002584214 -1060.63022499378 -0.000001040130 -1060.63022507566 -0.000000081882 -1060.63022510334 -0.000000027680 -1060.63022511127 -0.000000007925 -1060.63022511305 -0.000000001785 -1060.63022511312 -0.000000000071 -1060.63022511315 -0.000000000024 -1060.63022511316 -0.000000000013 -1060.63022511 21 1.047568918763e+03 -4.676988194086e+03 1.473497314078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950128. IVT= 126055 IEndB= 126055 NGot= 939524096 MDV= 784896211 LenX= 784896211 LenY= 784860801 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523655 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157831824. 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 9.85D-15 1.28D-09 XBig12= 3.27D+03 5.00D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.85D-15 1.28D-09 XBig12= 5.68D+02 5.78D+00. 75 vectors produced by pass 2 Test12= 9.85D-15 1.28D-09 XBig12= 7.91D+00 5.17D-01. 75 vectors produced by pass 3 Test12= 9.85D-15 1.28D-09 XBig12= 5.40D-03 1.20D-02. 67 vectors produced by pass 4 Test12= 9.85D-15 1.28D-09 XBig12= 1.42D-06 2.10D-04. 14 vectors produced by pass 5 Test12= 9.85D-15 1.28D-09 XBig12= 1.50D-10 1.03D-06. 3 vectors produced by pass 6 Test12= 9.85D-15 1.28D-09 XBig12= 1.97D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 386 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.617 -5.175 157.633 -5.918 6.082 94.430 1045.232 -55.565 412.324 -104.073 16.436 243.529 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1369.100S 2018-02-27T14:00:04.000+01:00 -88.29659 -18.80360 -18.79126 -18.79092 -9.97976 -9.97942 -9.96598 -9.94579 -9.94322 -9.93621 -9.93527 -9.93469 -9.93151 -9.93016 -9.92727 -7.88883 -5.90914 -5.90713 -5.90505 -0.98911 -0.94214 -0.89853 -0.82413 -0.78455 -0.74670 -0.73214 -0.72221 -0.68898 -0.66238 -0.60333 -0.59076 -0.56564 -0.55728 -0.48721 -0.47864 -0.47654 -0.44837 -0.44181 -0.44048 -0.42332 -0.41654 -0.40857 -0.39950 -0.39641 -0.39520 -0.38067 -0.37148 -0.35820 -0.33686 -0.32935 -0.32126 -0.30125 -0.28590 -0.26918 -0.26644 -0.26529 -0.25958 -0.25678 -0.24547 -0.23453 -0.21271 -0.15842 -0.09081 -0.06928 -0.05835 -0.05663 -0.03398 -0.01979 0.00937 0.02811 0.03726 0.05142 0.05278 0.07515 0.09273 0.10132 0.10408 0.10950 0.13449 0.13528 0.14090 0.14509 0.14654 0.15976 0.16560 0.19054 0.20861 0.21040 0.21860 0.22352 0.23074 0.24795 0.25121 0.25606 0.28279 0.28440 0.29460 0.31357 0.31586 0.32866 0.33217 0.34178 0.34786 0.35162 0.35506 0.37083 0.37692 0.37967 0.38215 0.38922 0.39247 0.39900 0.40349 0.41567 0.41664 0.44394 0.45544 0.45700 0.48101 0.48929 0.49827 0.50571 0.52695 0.53904 0.54558 0.57794 0.59344 0.59817 0.62668 0.63572 0.64679 0.65097 0.67828 0.68851 0.70639 0.71813 0.72996 0.74416 0.76631 0.78787 0.80274 0.80738 0.81954 0.83490 0.87696 0.90923 0.92572 0.94738 0.94965 0.95729 0.98518 1.00451 1.02247 1.03583 1.04570 1.05377 1.08568 1.14577 1.17142 1.19854 1.26988 1.30734 1.38569 1.39548 1.41619 1.45839 1.71705 5.04262 5.05340 5.08706 7.21851 7.53475 22.23121 22.42984 22.49198 22.51680 22.55069 22.55781 22.64873 22.67891 22.70357 22.73485 22.76235 41.37437 41.40148 41.53145 191.43631 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 Br S O O O C C C C C C C C C C C H H H H H H H H H 0.026250 1.000353 -0.396984 -0.507768 -0.501080 0.416409 0.381860 0.311476 -0.507209 -0.380097 -0.358466 -0.387050 -0.345141 -0.195733 -0.222419 -0.742613 0.267931 0.245529 0.259311 0.251458 0.263465 0.256493 0.285072 0.291247 0.287705 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 16 Br S O O O C C C C C C C C C C C 0.026250 1.000353 -0.396984 -0.507768 -0.501080 0.416409 0.381860 0.311476 -0.239278 -0.134568 -0.099155 -0.135591 -0.081677 0.060760 -0.222419 0.121411 0.00000 -4.79915039e-01 -2.07601618e-01 -1.30224512e+00 4.43617309e+02 -5.17499880e+00 1.57632977e+02 -5.91841551e+00 6.08172231e+00 9.44299753e+01 -7.1808 -0.0019 -0.0016 -0.0001 3.1406 6.0249 13.7711 25.9643 31.6233 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 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 12.3975 25.7860 31.5587 71.2629 125.4962 133.8478 148.1995 152.0167 176.9941 186.8331 237.9020 244.5795 268.5101 319.2620 339.0768 362.1603 392.6992 417.4618 447.5941 474.2426 502.9573 518.5005 558.6791 585.2029 634.0334 668.1861 731.2900 767.3759 783.3152 813.3645 821.1975 830.9646 891.2242 898.1968 902.3465 910.7089 953.2804 971.9439 980.1350 981.5979 1023.7841 1060.1309 1118.8813 1151.1445 1162.6819 1224.7985 1250.3191 1271.9083 1309.8001 1323.4446 1383.3995 1405.7012 1412.4034 1418.9019 1432.0064 1440.4075 1490.2759 1555.6852 1581.6716 1615.7967 3040.6420 3137.1448 3141.5319 3156.1952 3158.1133 3172.4457 3177.1800 3189.2829 3198.6077 6.8333 6.1457 7.9800 10.1094 5.0463 3.0597 1.5292 3.9039 5.4929 4.4106 9.5646 5.1278 8.2900 8.3811 6.9869 9.0447 3.9451 4.8012 4.9734 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