Gaussian 09 GINC-KIMIK2025 CBGUSER 000167087 EM64L-G09RevD.01 9-Sep-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 79.904 0 1 AuxInfo=1/0/N:1/rA:2BrH/rB:s1;/rC:;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16970.inp" -scrdir="/scratch/" chk=000167087.chk nprocshared=4 mem=7GB #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 000167087 1 2 79 1 78.9183361 1.0078250 3 1 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 1 2 1.4509 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 20 100 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 2 2 2 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= 28 NPrTT= 100 LenC2= 29 LenP2D= 100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 13 RedAO= T EigKep= 6.79D-02 NBF= 13 NBsUse= 13 1.00D-06 EigRej= -1.00D+00 NBFU= 13 Using GEDIIS/GDIIS optimizer. local minimum Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.22349 R1 2.77052 -0.00045 -0.00210 0.00000 -0.00210 2.76841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000454 0.000454 0.000917 0.001487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.597911e-07 Optimization completed. -- Stationary point found. 1 0 0 79.904 AuxInfo=1/0/N:1/rA:2BrH/rB:s1;/rC:;; 0.0000000 241.2556701 241.2556701 -0.04693 0.04160 0.04681 0.04681 0.41070 0.44190 0.44191 0.79464 4.51676 1 2 3 4 5 6 7 8 9 10 11 12 13 O|O|O|O|V|V|V|V|V|V|V|V|V -0.76394 -0.41618 -0.27438 -0.27438 -0.04693 0.04160 0.04681 0.04681 0.41070 0.44190 0.44191 0.79464 4.51676 0.58745 0.20780 0.00000 0.00000 -0.17792 -0.07003 0.00000 0.00000 -0.04974 0.00000 0.00000 -0.06762 -1.96662 0.36430 0.23887 0.00000 0.00000 -0.49078 -0.17011 0.00000 0.00000 -0.18198 -0.00001 0.00000 -0.46252 2.46671 0.05684 -0.25135 -0.38563 0.50344 -0.26262 0.03723 0.02995 -0.20753 0.56601 -1.07873 -0.22903 0.03896 -0.01785 -0.01926 0.08518 0.52344 0.47519 0.08900 -0.01262 -0.22776 -0.05256 -0.19182 0.15416 -1.21967 -0.01320 0.00605 -0.10681 0.47235 -0.29960 0.18221 0.49352 -0.06998 0.05701 -0.10096 -1.06357 -0.60188 0.09809 -0.07321 0.03355 0.00175 -0.05283 -0.18970 0.24765 -0.37699 0.04641 0.04933 -0.34186 -0.98956 1.62597 0.34522 -0.14241 0.26796 -0.00059 0.01790 0.25749 0.23375 0.12775 -0.01573 -0.37519 -0.08658 0.33536 -0.23237 1.83842 0.04826 -0.09081 -0.00328 0.09928 -0.14738 0.08963 0.70844 -0.08724 0.09391 -0.16630 1.85948 0.90722 -0.14786 0.26762 -0.50356 0.00057 -0.00827 -0.01553 0.02028 0.11908 -0.54561 -0.15370 1.06500 0.40447 -0.76044 -0.16145 -0.12607 0.00531 -0.00019 0.00280 0.02109 0.01914 -0.04035 0.18489 1.16882 0.26971 -0.13708 0.10868 -0.85980 0.04272 -0.00180 -0.00107 0.01554 -0.01207 0.00734 -0.22377 1.02539 -0.29254 0.51805 -0.76004 -0.42429 0.06915 0.23691 -0.00998 0.13448 -0.29144 0.00000 0.00000 0.27051 0.12192 0.00000 0.00000 -0.03381 0.00000 0.00000 -1.37400 0.15010 0.04988 -0.29042 0.00000 0.00000 1.20363 0.39559 0.00001 -0.00001 0.47898 0.00002 -0.00001 1.77258 -0.96612 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 H 1S|2S 1.21270 0.76779 1.28278 1.36313 1.05300 0.51014 0.58959 0.28290 0.02417 0.02628 0.01814 0.46731 0.40209 0.6230 -0.2111 -1.1708 1.3430 -15.8975 -16.7320 -13.5107 -0.3195 -1.7718 0.6004 -0.5174 -1.3519 1.8693 -0.3195 -1.7718 0.6004 -1.2012 0.4635 1.3618 -0.4415 0.0932 0.5166 0.2016 -0.0683 0.8297 0.1199 -25.9085 -25.7382 -24.8146 0.0052 0.0287 0.0600 -0.1128 -0.8407 0.2849 -8.6176 -8.2188 -8.7316 0.0743 0.0846 -0.1963 0 0 79.904 AuxInfo=1/0/N:1/rA:2BrH/rB:s1;/rC:;; 0.0000000 236.2757562 236.2757562 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= 13 13 13 13 13 MxSgAt= 2 MxSgA2= 2. 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 2 2 2 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= 28 NPrTT= 100 LenC2= 29 LenP2D= 100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 13 RedAO= T EigKep= 6.93D-02 NBF= 13 NBsUse= 13 1.00D-06 EigRej= -1.00D+00 NBFU= 13 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= 13 13 13 13 13 MxSgAt= 2 MxSgA2= 2. 1 Closed 1 1 1 -13.9579501444494 -13.9615087534869 -0.003558609038 -13.9644020129108 -0.002893259424 -13.9644225084931 -0.000020495582 -13.9644328851697 -0.000010376677 -13.9644328853479 -0.000000000178 -13.9644328853497 -0.000000000002 -13.9644328853 7 5.042643473047e+00 -3.255969764302e+01 1.099952971180e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=883153. IVT= 20129 IEndB= 20129 NGot= 939524096 MDV= 939499782 LenX= 939499782 LenY= 939498900 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= 91 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.45123364e-01 -8.30673722e-02 -4.60639262e-01 1 2 35 1 -0.002776596 0.000942318 0.005200493 0.002776596 -0.000942318 -0.005200493 0.005200493 0.003446862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -13.9644776247575 -13.9645093809737 -0.000031756216 -13.9645101602192 -0.000000779245 -13.9645109703439 -0.000000810125 -13.9645110039717 -0.000000033628 -13.9645110041079 -0.000000000136 -13.9645110041081 0.000000000000 -13.9645110041 7 5.032661851815e+00 -3.250636924314e+01 1.098259221781e+01 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=883153. IVT= 20129 IEndB= 20129 NGot= 939524096 MDV= 939499782 LenX= 939499782 LenY= 939498900 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= 91 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 O O O O V V V V V V V V V -0.762125 -0.414889 -0.274225 -0.274224 -0.051661 0.041688 0.046795 0.046796 0.410947 0.441918 0.441923 0.795781 4.510885 0.519452 0.666465 0.665209 0.665205 0.777163 0.162913 0.165729 0.165729 0.967688 0.993468 0.993466 2.001803 2.461013 5.032661851815D+00 PT39.400S Sat Sep 9 21:41:50 2017 Mulliken charges: 1 1 2 Br H -0.130605 0.130605 0.00000 -0.05166 0.04169 0.04679 0.04680 0.41095 0.44192 0.44192 0.79578 4.51088 1 2 3 4 5 6 7 8 9 10 11 12 13 O|O|O|O|V|V|V|V|V|V|V|V|V -0.76213 -0.41489 -0.27423 -0.27422 -0.05166 0.04169 0.04679 0.04680 0.41095 0.44192 0.44192 0.79578 4.51088 0.58904 0.20377 0.00000 0.00000 -0.17561 -0.06862 0.00000 0.00000 -0.05129 0.00000 0.00000 -0.06930 -1.96588 0.36647 0.23337 0.00000 0.00000 -0.47161 -0.16289 0.00000 0.00000 -0.18301 -0.00001 0.00000 -0.44931 2.45200 0.05524 -0.25126 -0.37929 0.50814 -0.26270 0.03885 0.03002 -0.20757 0.56656 -1.08122 -0.21714 0.02724 -0.01870 -0.01872 0.08515 0.52925 0.46858 0.08902 -0.01316 -0.22781 -0.05264 -0.19201 0.14071 -1.22133 -0.00923 0.00634 -0.10381 0.47217 -0.29728 0.18590 0.49367 -0.07302 0.05706 -0.10096 -1.06459 -0.60078 0.10472 -0.05119 0.03514 0.00202 -0.05403 -0.18662 0.25002 -0.36785 0.05129 0.04945 -0.34192 -0.99053 1.62965 0.32728 -0.12573 0.26330 -0.00069 0.01831 0.26040 0.23055 0.12466 -0.01738 -0.37524 -0.08671 0.33570 -0.21209 1.84084 0.04261 -0.08923 -0.00380 0.10152 -0.14626 0.09147 0.69126 -0.09641 0.09398 -0.16631 1.86129 0.90553 -0.15785 0.23627 -0.49480 0.00038 -0.00806 -0.01534 0.02055 0.11352 -0.54780 -0.15404 1.06496 0.40170 -0.76215 -0.15306 -0.13203 0.00659 -0.00013 0.00273 0.02141 0.01895 -0.03847 0.18563 1.16875 0.27008 -0.13614 0.09919 -0.86092 0.04474 -0.00223 -0.00071 0.01514 -0.01202 0.00752 -0.21333 1.02951 -0.29270 0.51796 -0.75481 -0.42349 0.07382 0.24811 -0.01238 0.13040 -0.29059 0.00000 0.00000 0.27294 0.11938 0.00000 0.00000 -0.04468 0.00000 0.00000 -1.37291 0.14551 0.04956 -0.29247 0.00000 0.00000 1.18024 0.38786 0.00001 -0.00001 0.49782 0.00002 -0.00001 1.75652 -0.94833 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 H 1S|2S 1.21319 0.76778 1.28162 1.36281 1.04946 0.51126 0.58980 0.28660 0.02418 0.02638 0.01790 0.46086 0.40816 Mulliken charges: 1 1 2 Br H -0.130980 0.130980 0.00000 2.44392179e-01 -8.28196156e-02 -4.59265026e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6212 -0.2105 -1.1673 1.3390 -15.9112 -16.7498 -13.5127 -0.3211 -1.7805 0.6034 -0.5199 -1.3586 1.8785 -0.3211 -1.7805 0.6034 -1.0688 0.4190 1.1072 -0.3977 0.0779 0.4321 0.2497 -0.0846 0.7473 0.1207 -25.9915 -25.7831 -24.9369 0.0112 0.0624 0.0685 -0.1287 -0.8452 0.2864 -8.6394 -8.2426 -8.7730 0.0739 0.0991 -0.2030 0 -13.964511 3.233E-10 2.62E-4 -0.3865657,-1.0100714,1.396637,-0.238721,-1.3237496,0.4485858 C*V [C*(H1Br1)] 0.2443922 -0.0828196 -0.459265 @ 0.000203053 -0.000067646 -0.000400084 -0.000203053 0.000067646 0.000400084 79.904 AuxInfo=1/0/N:1/rA:2BrH/rB:s1;/rC:;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000167087 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 1 C*V[C*(HBr)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 79.904 0 1 AuxInfo=1/0/N:1/rA:2BrH/rB:s1;/rC:;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17152.inp" -scrdir="/scratch/" chk=000167087-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 000167087 1 2 79 1 78.9183361 1.0078250 3 1 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| 0.000385 0.000255 0.000894 0.000592 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.526503e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2.5266049523 13 23 13 4 4 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 2 2 2 1.00e+00 60 F 0 0 79.904 AuxInfo=1/0/N:1/rA:2BrH/rB:s1;/rC:;; BrH C*V 4 C2V 4 C1 1 0 0 79.904 AuxInfo=1/0/N:1/rA:2BrH/rB:s1;/rC:;; 0.0000000 236.2759026 236.2759026 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= 28 NPrTT= 100 LenC2= 29 LenP2D= 100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 13 RedAO= T EigKep= 1.39D-01 NBF= 7 0 3 3 NBsUse= 13 1.00D-06 EigRej= -1.00D+00 NBFU= 7 0 3 3 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= 13 13 13 13 13 MxSgAt= 2 MxSgA2= 2. 1 = 3.61D-02 ExpMax= 1.92D+01 ExpMxC= 1.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG) Closed 1 1 1 -13.9578769563067 -13.9615230331508 -0.003646076844 -13.9644892441371 -0.002966210986 -13.9645037970804 -0.000014552943 -13.9645126693364 -0.000008872256 -13.9645126695915 -0.000000000255 -13.9645126695948 -0.000000000003 -13.9645126696 7 5.032671645788e+00 -3.250638865248e+01 1.098259938483e+01 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in symmetry-blocked form, NReq=883843. IVT= 20182 IEndB= 20182 NGot= 939524096 MDV= 939501951 LenX= 939501951 LenY= 939501069 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= 91 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Using compressed storage, NAtomX= 2. Will process 3 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Using symmetry in CPHF. 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= 939524059 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in symmetry-blocked form, NReq=862773. 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= 91 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 4.00D-16 1.11D-08 XBig12= 2.07D+01 4.52D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 4.00D-16 1.11D-08 XBig12= 1.88D+00 6.47D-01. 6 vectors produced by pass 2 Test12= 4.00D-16 1.11D-08 XBig12= 3.91D-02 1.74D-01. 4 vectors produced by pass 3 Test12= 4.00D-16 1.11D-08 XBig12= 2.75D-05 2.75D-03. 1 vectors produced by pass 4 Test12= 4.00D-16 1.11D-08 XBig12= 7.33D-10 1.58D-05. 1 vectors produced by pass 5 Test12= 4.00D-16 1.11D-08 XBig12= 5.26D-15 6.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 24 with 6 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 6.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.741 0.000 0.741 0.000 0.000 17.277 0.757 0.000 0.757 0.000 0.000 30.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9.300S Sat Sep 9 21:42:04 2017 -0.76212 -0.41489 -0.27422 -0.27422 -0.05166 0.04169 0.04679 0.04679 0.41094 0.44193 0.44193 0.79578 4.51089 1-SG. Mulliken charges: 1 1 2 Br H -0.130979 0.130979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.000000 0.00000 1-SG. -3.27086981e-17 2.62491304e-17 -5.26793530e-01 7.40885618e-01 9.69855157e-13 7.40885618e-01 -3.92786711e-11 -3.35925610e-11 1.72767491e+01 0.0000 0.0000 0.0000 76.6573 76.6573 2390.0840 1 SG 2390.0840 1.0205 3.4348 2.6934 35 1 0.00 0.00 0.01 0.00 0.00 -1.00 298.150 1.00000 1 2 35 1 78.91834 1.00783 79.92616 0.00000 7.63828 7.63828 0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 14295.9 3438.79 0.005445 0.007806 0.008750 -0.013835 -13.959068 -13.956707 -13.955763 -13.978348 4.898 4.971 47.534 0.000 0.000 0.000 0.889 2.981 39.050 0.592 1.987 8.484 3.417 0.003 0.000 0.231105e+07 6.363810 14.653213 0.738475e+09 8.868336 20.420098 0.312952e-02 -2.504522 -5.766875 0.100001e+01 0.000004 0.000010 0.100000e+01 0.000000 0.000000 0.280859e+08 7.448489 17.150779 0.262932e+02 1.419843 3.269310 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -1.3390 1.3390 -16.8586 -16.8586 -12.5451 0.0000 0.0000 0.0000 -1.4378 -1.4378 2.8756 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4274 0.0000 0.0000 0.3457 0.0000 0.0000 0.3457 0.0000 -25.7342 -25.7342 -23.6712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -8.5781 -8.8836 -8.8836 0.0000 0.0000 0.0000 (SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG) 0 1-SG -13.9645127 9.598E-9 2.548E-4 0.005445 0.0078056 C*V [C*(H1Br1)] 0.2443921 -0.0828199 -0.4592655 -0.1379339 -0.0176925 -0.0981112 -0.0176925 -0.1841468 0.033248 -0.0981112 0.033248 -0.0057704 0.1379339 0.0176925 0.0981112 0.0176925 0.1841468 -0.033248 0.0981112 -0.033248 0.0057704 4.2998225|-1.2060564|1.1495953|-6.688011|2.2664404|13.3091025 0.04647413 -0.01567421 0.00553299 -0.08691906 0.02945522 0.16356098 -0.04647413 0.01567421 0.08691906 0.04647413 0.01567421 -0.00553299 -0.02945522 -0.01567421 0.00553299 0.08691906 -0.02945522 -0.16356098 -0.08691906 0.02945522 0.16356098 -0.00020473 0.00006938 0.00038474 0.00020473 -0.00006938 -0.00038474 0.000204734 -0.000069380 -0.000384739 -0.000204734 0.000069380 0.000384739 79.904 AuxInfo=1/0/N:1/rA:2BrH/rB:s1;/rC:;;