Gaussian 09 GINC-KIMIK2099 CBGUSER 000140140 EM64L-G09RevD.01 15-Jul-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 211.4425999999999 0 1 AuxInfo=1/0/N:9,6,10,3,7,5,4,8,1,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:18BrClCC3C3C3CC3C3C3HHHHHHHH/rB:;;s3;s4;s4;s1s3;s2s5;s6;s8s9;s3;s3;s5;s6;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23485.inp" -scrdir="/scratch/" chk=000140140.chk nprocshared=8 mem=21GB #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 000140140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 3 3 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 7 8 4 7 11 12 5 6 8 13 9 14 15 16 10 10 17 18 1.9466 1.7211 1.4914 1.5254 1.0983 1.0983 1.3948 1.3949 1.3948 1.0877 1.3948 1.0867 1.0942 1.0942 1.3948 1.395 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 11 3 3 5 4 4 8 4 4 9 1 1 1 3 3 15 2 2 5 6 6 10 8 8 9 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 7 11 12 11 12 12 5 6 6 8 13 13 9 14 14 3 15 16 15 16 16 5 10 10 10 17 17 9 18 18 111.8377 109.5685 109.7566 110.2168 110.1801 105.0619 119.9962 120.0021 120.0016 119.9996 119.9107 120.0896 119.9986 120.7153 119.286 110.2948 106.4375 106.6207 112.1071 112.0727 109.0089 120.042 119.9557 120.0023 119.9963 120.0008 120.0028 120.0016 120.816 119.1823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 11 12 12 4 4 4 11 11 11 12 12 12 3 3 6 6 3 3 5 5 4 4 13 13 4 4 14 14 2 2 5 5 6 6 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 6 5 6 5 6 1 15 16 1 15 16 1 15 16 8 13 8 13 9 14 9 14 2 10 2 10 10 17 10 17 9 18 9 18 8 18 8 18 -89.9966 89.9579 147.486 -32.5596 32.6065 -147.439 -178.5443 -60.1293 62.8326 -56.3975 62.0176 -175.0205 59.0943 177.5094 -59.5287 179.954 0.086 -0.0005 -179.8685 -179.9586 -0.0818 -0.0042 179.8727 -179.9629 -0.0051 -0.0951 179.8627 0.0144 179.9689 -179.8642 0.0903 179.9731 -0.0252 0.0153 -179.983 -0.0199 179.9784 -179.9745 0.0239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 108 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 18 18 18 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= 3160 NPrTT= 15269 LenC2= 3023 LenP2D= 10581. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 8.28D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00430 0.00878 0.01641 0.02144 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02163 0.04543 0.05277 0.05615 0.05643 0.09037 0.12529 0.14400 0.15999 0.15999 0.16000 0.16003 0.16025 0.17242 0.19627 0.22009 0.22198 0.22536 0.23673 0.24992 0.25040 0.27829 0.30138 0.33873 0.33940 0.33983 0.34334 0.34634 0.35121 0.35179 0.35249 0.35325 0.42201 0.42517 0.46243 0.46480 0.46531 0.48432 RFO step: Lambda=-1.50399447D-06. 1 2 3 0.00233407 0.00000353 0.00000000 0.00000284 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.84773 3.44932 2.88323 2.90975 2.08710 2.08696 2.68145 2.68194 2.65875 2.07006 2.66924 2.07212 2.08000 2.07988 2.66142 2.67212 2.06980 2.06714 1.91100 1.93122 1.93509 1.90459 1.90447 1.87685 2.09603 2.10980 2.07675 2.08398 2.10262 2.09654 2.10492 2.08586 2.09235 1.93637 1.83203 1.83238 1.96451 1.96388 1.92568 2.07277 2.07665 2.13376 2.10551 2.09722 2.08045 2.06144 2.10577 2.11597 -1.54901 1.55475 2.63421 -0.54521 0.55326 -2.62616 -3.14097 -1.09390 1.09512 -1.02483 1.02224 -3.07193 1.02139 3.06846 -1.02571 3.10508 -0.04584 0.00060 3.13286 -3.10622 0.04644 -0.00204 -3.13257 3.13889 0.00025 0.00660 -3.13205 0.00266 -3.13481 3.13315 -0.00432 -3.13831 -0.00104 0.00033 3.13760 -0.00177 -3.13901 3.13574 -0.00151 -0.00022 0.00021 -0.00010 0.00011 -0.00007 -0.00004 0.00012 -0.00025 -0.00002 -0.00019 0.00003 -0.00008 -0.00007 -0.00008 -0.00022 0.00018 -0.00008 -0.00013 0.00013 -0.00008 -0.00006 0.00007 0.00005 -0.00011 0.00008 -0.00011 0.00003 -0.00012 0.00004 0.00009 0.00009 0.00002 -0.00011 -0.00003 -0.00007 -0.00003 0.00010 0.00007 -0.00006 -0.00002 -0.00012 0.00014 -0.00011 -0.00003 0.00014 -0.00003 0.00010 -0.00007 0.00000 0.00003 -0.00012 -0.00009 0.00012 0.00015 0.00002 -0.00002 0.00004 0.00005 0.00001 0.00006 -0.00002 -0.00006 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00015 0.00023 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 -0.00003 -0.00007 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 -0.00006 -0.00001 -0.00001 -0.00003 -0.00009 0.00002 0.00001 -0.00001 -0.00001 0.00008 -0.00001 0.00000 0.00001 -0.00008 0.00005 0.00004 0.00002 -0.00002 0.00000 -0.00003 -0.00005 -0.00004 0.00002 0.00002 0.00008 -0.00007 -0.00006 0.00013 0.00000 0.00000 0.00000 -0.00008 0.00003 0.00005 0.00006 0.00000 0.00012 0.00006 -0.00001 -0.00006 -0.00010 -0.00017 -0.00003 -0.00013 -0.00021 -0.00007 -0.00005 -0.00012 0.00001 -0.00009 -0.00009 -0.00003 -0.00004 0.00009 0.00009 0.00003 0.00003 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00102 0.00089 -0.00020 0.00040 -0.00021 -0.00013 0.00031 -0.00050 -0.00002 -0.00054 0.00011 -0.00021 -0.00020 -0.00022 -0.00044 0.00044 -0.00022 -0.00036 0.00109 -0.00044 -0.00029 0.00090 0.00081 -0.00208 0.00036 -0.00040 0.00010 -0.00058 0.00013 0.00045 0.00043 0.00019 -0.00062 -0.00022 -0.00079 -0.00034 0.00063 0.00053 0.00003 -0.00011 -0.00054 0.00064 -0.00046 -0.00028 0.00073 -0.00013 0.00059 -0.00045 0.00099 0.00278 -0.00054 0.00125 0.00253 0.00432 0.00207 0.00133 0.00230 0.00276 0.00202 0.00299 0.00124 0.00050 0.00147 0.00201 0.00174 0.00026 -0.00001 -0.00207 -0.00185 -0.00029 -0.00008 -0.00073 0.00001 -0.00046 0.00028 0.00004 0.00016 -0.00017 -0.00005 0.00048 0.00099 -0.00025 0.00026 0.00023 -0.00029 0.00011 -0.00041 -0.00086 0.00112 -0.00020 0.00036 -0.00024 -0.00016 0.00030 -0.00053 -0.00009 -0.00056 0.00008 -0.00023 -0.00023 -0.00025 -0.00050 0.00043 -0.00022 -0.00039 0.00100 -0.00042 -0.00028 0.00088 0.00080 -0.00200 0.00036 -0.00041 0.00010 -0.00067 0.00018 0.00049 0.00045 0.00017 -0.00062 -0.00026 -0.00084 -0.00038 0.00065 0.00055 0.00011 -0.00018 -0.00060 0.00077 -0.00045 -0.00028 0.00073 -0.00021 0.00061 -0.00040 0.00105 0.00279 -0.00042 0.00131 0.00252 0.00426 0.00197 0.00116 0.00227 0.00262 0.00181 0.00292 0.00118 0.00037 0.00148 0.00193 0.00165 0.00023 -0.00005 -0.00198 -0.00177 -0.00025 -0.00004 -0.00071 0.00001 -0.00043 0.00029 0.00003 0.00014 -0.00017 -0.00007 0.00049 0.00099 -0.00023 0.00028 0.00021 -0.00030 0.00010 -0.00041 3.84687 3.45044 2.88302 2.91011 2.08686 2.08680 2.68175 2.68141 2.65867 2.06949 2.66932 2.07190 2.07978 2.07963 2.66091 2.67255 2.06958 2.06675 1.91200 1.93080 1.93482 1.90547 1.90527 1.87485 2.09638 2.10940 2.07685 2.08332 2.10280 2.09703 2.10537 2.08603 2.09173 1.93611 1.83119 1.83200 1.96516 1.96442 1.92579 2.07260 2.07605 2.13454 2.10506 2.09693 2.08118 2.06123 2.10638 2.11556 -1.54796 1.55754 2.63379 -0.54390 0.55578 -2.62190 -3.13900 -1.09274 1.09738 -1.02221 1.02405 -3.06901 1.02257 3.06883 -1.02423 3.10701 -0.04420 0.00083 3.13281 -3.10820 0.04467 -0.00229 -3.13261 3.13819 0.00026 0.00617 -3.13176 0.00269 -3.13467 3.13297 -0.00439 -3.13783 -0.00005 0.00010 3.13787 -0.00156 -3.13932 3.13584 -0.00192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000087 0.008053 0.002333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.105275e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 7 8 4 7 11 12 5 6 8 13 9 14 15 16 10 10 17 18 2.0361 1.8253 1.5257 1.5398 1.1044 1.1044 1.419 1.4192 1.407 1.0954 1.4125 1.0965 1.1007 1.1006 1.4084 1.414 1.0953 1.0939 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 4 4 7 7 11 3 3 5 4 4 8 4 4 9 1 1 1 3 3 15 2 2 5 6 6 10 8 8 9 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 7 11 12 11 12 12 5 6 6 8 13 13 9 14 14 3 15 16 15 16 16 5 10 10 10 17 17 9 18 18 109.4921 110.6508 110.8727 109.1248 109.1182 107.5356 120.0934 120.8828 118.989 119.4035 120.4713 120.1231 120.6029 119.5111 119.8829 110.9458 104.9677 104.9878 112.5582 112.522 110.3332 118.7611 118.9832 122.2555 120.6371 120.1616 119.2009 118.1119 120.6517 121.2359 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 11 11 12 12 4 4 4 11 11 11 12 12 12 3 3 6 6 3 3 5 5 4 4 13 13 4 4 14 14 2 2 5 5 6 6 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 6 5 6 5 6 1 15 16 1 15 16 1 15 16 8 13 8 13 9 14 9 14 2 10 2 10 10 17 10 17 9 18 9 18 8 18 8 -88.7519 89.0808 150.9291 -31.2381 31.6992 -150.468 -179.9643 -62.6759 62.7455 -58.7185 58.5698 -176.0088 58.5213 175.8096 -58.769 177.908 -2.6267 0.0344 179.4997 -177.9732 2.6608 -0.1169 -179.4829 179.8453 0.0141 0.3781 -179.4531 0.1525 -179.6112 179.5161 -0.2475 -179.812 -0.0597 0.0188 179.7711 -0.1014 -179.8522 179.6645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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-0.35076 -0.02840 0.97721 1.24949 2.67799 0.11210 -0.50286 0.68047 -0.12560 0.28355 0.08252 -0.05932 0.28363 -0.04092 0.09352 -0.17813 -0.17218 0.36640 -0.45176 0.45709 -1.83500 3.43276 -0.70802 -0.28367 -0.03836 -0.03118 -0.68926 -0.23456 -0.63276 -0.17215 0.55107 0.58840 -1.07225 0.85839 0.47140 1.78374 0.28324 0.04795 0.39661 -0.73255 -0.69285 3.78379 0.28896 0.89595 -2.35310 0.00214 0.01465 -0.09842 0.08385 -0.29117 -0.10739 0.12256 0.01366 -0.09427 -0.04676 -0.08129 0.00599 -0.05297 -0.05938 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21161 0.76853 0.97576 1.35585 1.33807 0.19257 0.54211 0.53413 0.02406 0.02588 0.02306 0.74381 1.22405 0.97433 1.00990 1.08779 0.92343 1.79512 1.79159 1.80231 0.22745 0.22767 0.22754 0.83193 0.78777 0.91589 0.77439 0.70176 0.96053 1.17421 0.81413 0.72468 0.67675 0.87213 0.95264 0.88156 0.08452 0.21661 0.11536 1.17436 0.81396 0.76059 0.34495 0.90816 0.92667 0.77337 -0.16495 -0.24870 0.18439 1.17432 0.81397 0.74956 0.52795 0.90433 0.94691 0.79250 0.02115 0.22538 0.22683 1.17434 0.81403 0.75222 0.53442 0.92777 0.93137 0.77917 0.13670 0.13449 0.24000 1.17440 0.81415 0.72935 0.79574 0.73339 0.97142 0.91575 0.09371 0.34176 0.15255 1.17437 0.81395 0.75407 0.60241 0.89550 0.86861 0.83850 0.00162 -0.04297 0.24208 1.17439 0.81411 0.75798 0.50090 0.91991 0.94214 0.76157 -0.02079 0.12451 0.22945 1.17435 0.81407 0.75297 0.51204 0.94719 0.90211 0.78584 0.16815 -0.05425 0.22195 0.51384 0.24119 0.51411 0.24100 0.51599 0.22082 0.51958 0.23275 0.51380 0.18857 0.51377 0.18917 0.51924 0.24229 0.51572 0.22753 -1.0772 -1.6606 -0.2047 1.9899 -87.4283 -71.5481 -76.9444 2.2603 1.4014 1.0987 -8.7880 7.0921 1.6958 2.2603 1.4014 1.0987 -138.8962 -63.3401 7.7495 -26.9879 -37.7277 3.8512 -21.7039 -15.3881 1.9200 -1.6704 -3607.1126 -652.1985 -157.5931 51.1841 62.1386 46.9051 10.3629 11.6860 4.4791 -689.4096 -607.2198 -144.9559 11.6483 9.4215 10.2278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.4425999999999 AuxInfo=1/0/N:9,6,10,3,7,5,4,8,1,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:18BrClCC3C3C3CC3C3C3HHHHHHHH/rB:;;s3;s4;s4;s1s3;s2s5;s6;s8s9;s3;s3;s5;s6;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.751095 0.000000 2.959442 5.335249 0.000000 4.343408 4.115345 1.525739 0.000000 5.157497 2.789726 2.551944 1.418964 0.000000 5.172496 4.622853 2.562217 1.419221 2.445324 0.000000 2.036131 5.933779 1.539775 2.503316 3.332357 3.345967 0.000000 6.470411 1.825299 3.839669 2.439935 1.406953 2.797574 4.544375 0.000000 6.493725 4.104151 3.861265 2.459761 2.826108 1.412501 4.567949 2.420675 0.000000 7.071825 2.794003 4.380835 2.855595 2.465365 2.455661 5.079588 1.408360 1.414023 0.000000 3.091688 6.190422 1.104446 2.176294 3.419499 2.718132 2.169108 4.586294 4.109754 4.892296 0.000000 3.089678 5.327634 1.104372 2.179040 2.708677 3.427199 2.168968 4.092884 4.607950 4.892349 1.781695 0.000000 5.006558 2.909123 2.765635 2.188580 1.095427 3.444446 3.428398 2.174033 3.921395 3.450826 3.753630 2.515760 0.000000 5.016708 5.719337 2.765884 2.179379 3.439002 1.096519 3.436440 3.894063 2.177352 3.446249 2.514092 3.751152 4.352957 0.000000 2.552452 6.320628 2.209697 2.804676 3.803428 3.184076 1.100691 4.805342 4.350904 5.060942 2.533033 3.104412 4.145493 3.063569 0.000000 2.552707 5.462610 2.209199 2.804676 3.167269 3.813190 1.100624 4.326917 4.827894 5.057925 3.104259 2.533565 3.049827 4.151159 1.806875 0.000000 7.247644 4.964171 4.739878 3.451596 3.921389 2.179328 5.382306 3.413952 1.095291 2.170330 4.817033 5.560190 5.016648 2.509144 4.998692 5.725194 0.000000 8.140759 2.924929 5.474614 3.949415 3.452868 3.452694 6.133171 2.179654 2.190945 1.093883 5.968962 5.964658 4.347027 4.357098 6.063793 6.056335 2.515720 0.000000 1.8722021 0.2478437 0.2235914 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3160 NPrTT= 15269 LenC2= 3013 LenP2D= 10501. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 9.66D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -782.374489776339 -782.413205040880 -0.038715264541 -782.551051626439 -0.137846585559 -782.547971842728 0.003079783710 -782.566632345473 -0.018660502745 -782.568162267380 -0.001529921907 -782.568188300378 -0.000026032998 -782.568190675818 -0.000002375440 -782.568190747482 -0.000000071664 -782.568190788140 -0.000000040658 -782.568190792801 -0.000000004661 -782.568190792956 -0.000000000154 -782.568190792985 -0.000000000029 -782.568190792986 -0.000000000001 -782.568190793 14 7.713687992404e+02 -2.888025529841e+03 8.083025300939e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32079086. IVT= 67211 IEndB= 67211 NGot= 2818572288 MDV= 2787493328 LenX= 2787493328 LenY= 2787477262 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.23806110e-01 -6.53323456e-01 -8.05208483e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.026297778 0.004251915 0.004373630 -0.029398805 0.035106099 -0.002189932 0.007490408 0.001584006 0.010641943 0.005716888 -0.000213588 0.001564573 -0.001108076 0.011654206 0.000011885 0.000868080 -0.012051731 -0.002258534 -0.015401105 -0.002335821 -0.004991749 0.020268285 -0.023807483 0.001028559 -0.000788639 -0.007445469 -0.001495120 -0.015288185 -0.005276719 -0.003472079 0.004167922 -0.004401145 -0.000354414 0.002635152 0.005683765 0.000572520 0.001252849 0.005303813 0.001475998 0.005443765 -0.003849627 0.001357480 -0.000992888 -0.004043437 -0.002463994 -0.002164056 0.003819915 -0.001954177 -0.003109243 -0.005211527 -0.000977621 -0.005890130 0.001232828 -0.000868966 0.035106099 0.009793716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.578046684116 -782.578219860023 -0.000173175907 -782.578206258918 0.000013601105 -782.578228026674 -0.000021767756 -782.578228345923 -0.000000319248 -782.578228450737 -0.000000104814 -782.578228459574 -0.000000008837 -782.578228459914 -0.000000000340 -782.578228459968 -0.000000000054 -782.578228459988 -0.000000000020 -782.578228460 10 7.707147792135e+02 -2.866732651507e+03 7.980405192885e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32079086. IVT= 67211 IEndB= 67211 NGot= 2818572288 MDV= 2787493328 LenX= 2787493328 LenY= 2787477262 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= 7875 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 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 -100.709507 -9.978424 -9.961933 -9.942341 -9.931211 -9.930876 -9.930637 -9.927374 -9.926086 -9.188535 -7.014286 -7.000590 -7.000216 -0.820910 -0.779293 -0.757636 -0.719520 -0.684221 -0.663333 -0.586778 -0.564707 -0.538604 -0.479254 -0.452106 -0.427021 -0.415774 -0.400911 -0.395028 -0.388338 -0.353736 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57.396398 57.382610 561.919972 7.707147792135D+02 PT319.500S 2017-07-15T02:22:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Cl C C C C C C C C H H H H H H H H 0.008367 -0.007261 -0.512588 0.527209 -0.382908 -0.424510 -0.722214 -0.148151 -0.204153 -0.224423 0.244971 0.244888 0.263190 0.247673 0.297633 0.297061 0.238469 0.256748 0.00000 -9.93088 -9.93064 -9.92737 -9.92609 -9.18854 -7.01429 -7.00059 -7.00022 -0.82091 -0.77929 -0.75764 -0.71952 -0.68422 -0.66333 -0.58678 -0.56471 -0.53860 -0.47925 -0.45211 -0.42702 -0.41577 -0.40091 -0.39503 -0.38834 -0.35374 -0.35126 -0.34401 -0.32341 -0.31769 -0.29604 -0.27532 -0.24919 -0.24419 -0.24216 -0.23086 -0.07287 -0.05920 -0.04349 -0.02181 0.03582 0.03805 0.04694 0.07275 0.09399 0.10511 0.11318 0.12063 0.13772 0.14057 0.15123 0.16227 0.16574 0.18437 0.19965 0.21742 0.23130 0.25316 0.25788 0.27092 0.27865 0.28995 0.29719 0.32860 0.33106 0.34628 0.35217 0.37225 0.37490 0.37637 0.38789 0.39964 0.40401 0.42261 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-0.87789 -0.29530 -0.17523 0.15715 0.45475 0.02650 0.41736 0.11588 -0.02195 -0.37061 0.03794 0.41102 0.18273 0.13047 -1.18470 3.36103 1.42384 1.08181 -0.06499 0.03257 -0.49386 -0.51242 -0.44806 0.28344 0.57100 0.60820 -1.27178 0.52257 0.60604 1.61461 0.36827 -0.10625 0.01260 0.77499 -0.55500 3.69790 0.30719 1.10662 -2.37480 0.00093 -0.08771 -0.05432 0.10551 -0.28405 -0.11193 0.11690 -0.00221 -0.09907 -0.03141 -0.06651 0.02143 -0.06711 -0.05764 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21363 0.76797 0.96153 1.34710 1.34387 0.21302 0.55161 0.55766 0.02311 0.02805 0.02514 0.74383 1.22402 0.97461 1.01037 1.08809 0.92949 1.79462 1.79048 1.80242 0.22795 0.22825 0.22786 0.81971 0.76732 0.91343 0.80726 0.73087 0.97932 1.17426 0.81416 0.72423 0.69007 0.85599 0.95034 0.87461 0.08399 0.23115 0.10636 1.17443 0.81400 0.75842 0.39153 0.88970 0.91301 0.76734 -0.14560 -0.24288 0.19035 1.17436 0.81401 0.75025 0.54701 0.89337 0.94214 0.78710 0.01403 0.21824 0.22820 1.17439 0.81408 0.75176 0.55369 0.91731 0.92196 0.77409 0.12635 0.12831 0.24064 1.17451 0.81414 0.73287 0.79804 0.69588 0.96377 0.90862 0.12379 0.31015 0.14829 1.17452 0.81396 0.75236 0.63767 0.86767 0.83222 0.82894 -0.01273 -0.04722 0.23503 1.17442 0.81415 0.75782 0.51580 0.90744 0.93439 0.76027 -0.01740 0.12293 0.23044 1.17439 0.81411 0.75381 0.53433 0.94258 0.89120 0.78103 0.16400 -0.04367 0.22423 0.51057 0.24681 0.51066 0.24535 0.51104 0.22588 0.51466 0.24393 0.51083 0.19887 0.51080 0.19720 0.51452 0.25050 0.51092 0.22937 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Cl C C C C C C C C H H H H H H H H -0.032682 -0.059903 -0.505165 0.489693 -0.368723 -0.402579 -0.670066 -0.082416 -0.200256 -0.235998 0.242620 0.243994 0.263078 0.241416 0.290299 0.291999 0.234977 0.259711 0.00000 -4.33916008e-01 -8.13364362e-01 -3.13142096e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1029 -2.0674 -0.0796 2.3445 -89.5381 -71.9477 -77.4860 2.7499 2.0964 1.3879 -9.8808 7.7095 2.1713 2.7499 2.0964 1.3879 -146.2986 -69.9638 12.2483 -26.5755 -43.8607 6.2463 -22.5077 -17.2263 3.8488 -1.8408 -3772.8973 -690.2444 -169.3216 50.1020 79.5367 42.8704 16.5136 23.5531 10.1121 -721.5007 -634.8777 -153.4816 15.4982 14.3180 8.3267 0 -782.5782285 9.968E-9 1.749E-4 -7.3461216,5.7318502,1.6142714,2.0444471,1.5585919,1.0318641 C01 [X(C8H8Br1Cl1)] -0.433916 -0.8133644 -0.0313142 @ -0.000205416 -0.000060814 -0.000055083 -0.000160744 0.000144967 0.000019493 -0.000055612 -0.000077250 -0.000269723 0.000020583 -0.000275300 -0.000021099 -0.000058995 0.000432573 0.000045510 0.000213075 0.000304459 0.000115984 0.000071615 0.000057934 -0.000081542 0.000271651 -0.000529965 -0.000005272 -0.000080027 -0.000361468 -0.000044613 -0.000246839 0.000522313 0.000051295 -0.000058244 0.000143780 0.000139040 0.000002179 -0.000175885 0.000155856 -0.000026576 -0.000185513 -0.000041056 -0.000094981 0.000021893 -0.000055226 0.000081676 0.000084618 -0.000002859 0.000088642 -0.000042624 0.000019375 0.000095531 0.000051011 0.000022557 0.000142482 -0.000054729 0.000007363 211.4425999999999 AuxInfo=1/0/N:9,6,10,3,7,5,4,8,1,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:18BrClCC3C3C3CC3C3C3HHHHHHHH/rB:;;s3;s4;s4;s1s3;s2s5;s6;s8s9;s3;s3;s5;s6;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000140140 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8BrCl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.4425999999999 0 1 AuxInfo=1/0/N:9,6,10,3,7,5,4,8,1,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:18BrClCC3C3C3CC3C3C3HHHHHHHH/rB:;;s3;s4;s4;s1s3;s2s5;s6;s8s9;s3;s3;s5;s6;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32432.inp" -scrdir="/scratch/" chk=000140140-Freq.chk nprocshared=8 mem=21GB #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 000140140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000539 0.000176 0.037871 0.013637 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.617963e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 515.3991326303 125 279 125 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.4425999999999 AuxInfo=1/0/N:9,6,10,3,7,5,4,8,1,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:18BrClCC3C3C3CC3C3C3HHHHHHHH/rB:;;s3;s4;s4;s1s3;s2s5;s6;s8s9;s3;s3;s5;s6;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.751094 0.000000 2.959441 5.335249 0.000000 4.343408 4.115345 1.525739 0.000000 5.157497 2.789725 2.551944 1.418965 0.000000 5.172496 4.622853 2.562217 1.419221 2.445325 0.000000 2.036131 5.933779 1.539775 2.503317 3.332358 3.345967 0.000000 6.470412 1.825299 3.839669 2.439935 1.406952 2.797574 4.544375 0.000000 6.493725 4.104151 3.861264 2.459761 2.826108 1.412501 4.567949 2.420675 0.000000 7.071825 2.794003 4.380836 2.855596 2.465365 2.455661 5.079589 1.408361 1.414023 0.000000 3.091688 6.190422 1.104447 2.176294 3.419499 2.718133 2.169109 4.586294 4.109755 4.892296 0.000000 3.089679 5.327633 1.104373 2.179039 2.708676 3.427199 2.168969 4.092884 4.607950 4.892349 1.781696 0.000000 5.006558 2.909123 2.765635 2.188580 1.095426 3.444446 3.428398 2.174032 3.921394 3.450826 3.753630 2.515760 0.000000 5.016709 5.719336 2.765884 2.179378 3.439001 1.096519 3.436440 3.894062 2.177352 3.446249 2.514093 3.751151 4.352956 0.000000 2.552453 6.320628 2.209697 2.804675 3.803428 3.184075 1.100691 4.805342 4.350903 5.060942 2.533033 3.104412 4.145493 3.063568 0.000000 2.552708 5.462609 2.209198 2.804676 3.167269 3.813189 1.100624 4.326917 4.827893 5.057925 3.104259 2.533564 3.049827 4.151158 1.806875 0.000000 7.247645 4.964171 4.739878 3.451596 3.921389 2.179329 5.382307 3.413952 1.095292 2.170330 4.817033 5.560191 5.016647 2.509144 4.998692 5.725194 0.000000 8.140759 2.924929 5.474614 3.949415 3.452868 3.452694 6.133172 2.179654 2.190945 1.093882 5.968962 5.964658 4.347027 4.357097 6.063792 6.056334 2.515719 0.000000 C8H8BrCl C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.4425999999999 AuxInfo=1/0/N:9,6,10,3,7,5,4,8,1,2/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:18BrClCC3C3C3CC3C3C3HHHHHHHH/rB:;;s3;s4;s4;s1s3;s2s5;s6;s8s9;s3;s3;s5;s6;s7;s7;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 1.8722021 0.2478437 0.2235914 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= 3160 NPrTT= 15269 LenC2= 3013 LenP2D= 10501. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 9.66D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -782.413019892013 -782.442026614875 -0.029006722862 -782.562647416179 -0.120620801304 -782.557989067551 0.004658348628 -782.575346942813 -0.017357875262 -782.578190372025 -0.002843429212 -782.578225035227 -0.000034663202 -782.578229868937 -0.000004833710 -782.578229996444 -0.000000127506 -782.578230060480 -0.000000064036 -782.578230070999 -0.000000010519 -782.578230071202 -0.000000000203 -782.578230071233 -0.000000000031 -782.578230071246 -0.000000000012 -782.578230071 14 7.707147363005e+02 -2.866732552759e+03 7.980404537569e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079290. IVT= 67415 IEndB= 67415 NGot= 2818572288 MDV= 2787493124 LenX= 2787493124 LenY= 2787477058 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 2818571979 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32044899. 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.96D-15 1.75D-09 XBig12= 2.77D+02 7.24D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.96D-15 1.75D-09 XBig12= 5.01D+01 1.46D+00. 54 vectors produced by pass 2 Test12= 5.96D-15 1.75D-09 XBig12= 3.62D-01 1.12D-01. 54 vectors produced by pass 3 Test12= 5.96D-15 1.75D-09 XBig12= 2.22D-04 1.90D-03. 36 vectors produced by pass 4 Test12= 5.96D-15 1.75D-09 XBig12= 3.45D-08 2.32D-05. 5 vectors produced by pass 5 Test12= 5.96D-15 1.75D-09 XBig12= 5.78D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 5.96D-15 1.75D-09 XBig12= 9.79D-16 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 259 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.614 -2.193 106.207 -12.805 -4.846 55.275 275.026 -9.948 209.009 -33.704 -14.207 84.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT380.300S 2017-07-15T02:22:59.000+02:00 -100.70951 -9.97843 -9.96193 -9.94234 -9.93121 -9.93088 -9.93064 -9.92737 -9.92609 -9.18854 -7.01429 -7.00059 -7.00022 -0.82091 -0.77929 -0.75764 -0.71952 -0.68422 -0.66333 -0.58678 -0.56471 -0.53861 -0.47925 -0.45211 -0.42702 -0.41577 -0.40091 -0.39503 -0.38834 -0.35374 -0.35126 -0.34401 -0.32341 -0.31769 -0.29604 -0.27532 -0.24919 -0.24419 -0.24216 -0.23086 -0.07287 -0.05920 -0.04349 -0.02181 0.03582 0.03805 0.04694 0.07275 0.09399 0.10511 0.11318 0.12062 0.13771 0.14057 0.15123 0.16227 0.16574 0.18437 0.19965 0.21742 0.23129 0.25315 0.25788 0.27092 0.27864 0.28994 0.29718 0.32859 0.33106 0.34629 0.35218 0.37225 0.37489 0.37637 0.38788 0.39965 0.40401 0.42261 0.43921 0.46237 0.46273 0.47623 0.47879 0.49899 0.51314 0.53858 0.57737 0.60181 0.61143 0.61803 0.65773 0.68735 0.72026 0.76409 0.78269 0.86281 0.88684 0.90596 0.94400 0.96341 1.00308 1.03086 1.06692 1.06891 1.07841 1.12640 1.14364 1.21079 1.28559 1.32739 1.44289 5.86886 5.90047 5.90288 6.38001 8.80226 22.27529 22.48433 22.51679 22.54891 22.62488 22.64296 22.66065 22.75638 217.70252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Cl C C C C C C C C H H H H H H H H -0.032680 -0.059911 -0.505211 0.489668 -0.368682 -0.402582 -0.670066 -0.082402 -0.200254 -0.236016 0.242627 0.244007 0.263072 0.241431 0.290307 0.292000 0.234973 0.259719 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Cl C C C C C C C C -0.032680 -0.059911 -0.018577 0.489668 -0.105609 -0.161152 -0.087759 -0.082402 0.034719 0.023703 0.00000 4.20606598e-01 8.18219519e-01 -6.66144546e-02 1.67614490e+02 -2.19297258e+00 1.06207022e+02 -1.28045602e+01 -4.84597098e+00 5.52752481e+01 -0.0020 -0.0015 -0.0012 2.8645 4.7119 10.3956 29.2257 72.1243 75.5919 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 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 29.1209 72.0936 75.5904 169.1946 180.3118 228.3137 259.4065 369.7511 394.5544 437.4749 523.9376 531.3796 633.9288 671.0533 706.9003 769.5484 792.9375 846.8378 895.4213 910.3611 957.4515 981.1339 984.8033 1035.2341 1073.2601 1079.4124 1119.7916 1178.4388 1207.9849 1229.2330 1264.8681 1296.7608 1309.9109 1378.1824 1421.6911 1451.4128 1463.6522 1479.5721 1577.2777 1605.4865 3015.7346 3054.7326 3075.9507 3128.8645 3141.9210 3148.0368 3151.4576 3174.0651 5.5616 2.6617 4.8233 9.3730 5.3070 4.7743 4.1277 3.7548 5.9478 3.0506 6.2501 5.1167 5.0872 5.5985 2.3352 1.1366 1.4761 4.0279 1.5066 1.3883 1.4109 1.3462 5.8512 4.6503 2.1267 1.4627 1.1596 1.0901 2.3852 1.1919 1.2391 1.2491 1.3662 8.2604 2.5649 1.0968 2.3699 1.1036 6.4278 6.7663 1.0598 1.0563 1.1039 1.0881 1.1113 1.0928 1.0931 1.0979 0.0028 0.0082 0.0162 0.1581 0.1017 0.1466 0.1637 0.3024 0.5455 0.3440 1.0109 0.8512 1.2045 1.4854 0.6875 0.3966 0.5468 1.7019 0.7117 0.6779 0.7621 0.7635 3.3434 2.9364 1.4433 1.0041 0.8567 0.8919 2.0507 1.0611 1.1680 1.2376 1.3812 9.2441 3.0545 1.3613 2.9913 1.4234 9.4217 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