Gaussian 09 GINC-KIMIK2064 CBGUSER 000232026 EM64L-G09RevD.01 14-Dec-2017 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 220.06529999999992 0 1 AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20BrSC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22590.inp" -scrdir="/scratch/" chk=000232026.chk nprocshared=4 mem=3GB #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 000232026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 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 (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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 9 3 6 4 5 7 12 8 13 10 14 15 9 16 9 17 11 18 19 20 1.9123 1.7634 1.8296 1.3969 1.3968 1.399 1.0909 1.3998 1.092 1.4901 1.1058 1.107 1.3975 1.0908 1.3968 1.0909 1.3325 1.0938 1.0812 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 4 3 3 7 3 3 8 2 2 2 10 10 14 4 4 9 5 5 9 1 1 7 6 6 11 10 10 19 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 4 5 5 7 12 12 8 13 13 10 14 15 14 15 15 9 16 16 9 17 17 7 8 8 11 18 18 19 20 20 102.8162 120.6121 117.9696 121.3315 119.4677 120.8412 119.6882 119.4374 120.7603 119.8023 104.305 111.0931 109.6202 111.7984 113.186 106.8908 118.9822 120.1197 120.8972 118.9952 120.0652 120.9394 119.0842 119.1324 121.7835 123.434 114.9777 121.588 123.0451 124.0007 112.9532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 3 3 3 2 2 5 5 2 2 4 4 3 3 12 12 3 3 13 13 2 2 14 14 15 15 4 4 16 16 5 5 17 17 6 6 18 18 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 3 3 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 4 5 10 14 15 7 12 7 12 8 13 8 13 9 16 9 16 9 17 9 17 11 18 11 18 11 18 1 8 1 8 1 7 1 7 19 20 19 20 65.7643 -117.5789 -161.2426 -40.6385 77.2735 176.9887 -2.389 0.4457 -178.932 -176.6822 3.2887 -0.0507 179.9201 -0.4206 179.9234 178.9643 -0.6916 -0.3578 179.7953 179.671 -0.1759 -103.4607 76.3402 136.408 -43.791 15.6297 -164.5693 -179.9728 0.0106 -0.3197 179.6638 -179.635 0.3816 0.2105 -179.7729 179.9514 0.328 0.1632 -179.4602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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 20 20 20 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= 3828 NPrTT= 18578 LenC2= 3597 LenP2D= 12131. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 8.58D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00458 0.00885 0.01802 0.01902 0.02099 0.02108 0.02114 0.02116 0.02121 0.02126 0.02130 0.02167 0.02985 0.03127 0.06325 0.06400 0.11056 0.13542 0.14189 0.15947 0.15999 0.16000 0.16002 0.16011 0.16039 0.18068 0.18550 0.21986 0.22045 0.22708 0.23178 0.23886 0.24809 0.25005 0.26713 0.28924 0.32931 0.33137 0.33993 0.34417 0.34625 0.34714 0.34743 0.34786 0.35876 0.36424 0.41753 0.42398 0.46027 0.46144 0.47133 0.48011 0.58962 RFO step: Lambda=-5.15769225D-07. 1 2 3 0.00195646 0.00000346 0.00000000 0.00000300 0.00000249 0.00000249 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.71294 3.48561 3.65561 2.67533 2.67345 2.67074 2.07012 2.67369 2.06816 2.83611 2.08452 2.08081 2.66652 2.06679 2.66375 2.06658 2.56630 2.07679 2.06982 2.07283 1.75344 2.11238 2.08054 2.08928 2.10220 2.09581 2.08498 2.10150 2.09065 2.09101 1.90646 1.83617 1.87861 1.95608 1.96382 1.91667 2.07563 2.10112 2.10630 2.07608 2.09969 2.10737 2.08087 2.08083 2.12148 2.16548 2.02631 2.09135 2.12006 2.12213 2.04099 1.13774 -2.05171 -2.60787 -0.50504 1.53819 3.11038 -0.01013 0.01688 -3.10363 -3.09564 0.05155 -0.00126 -3.13725 -0.01806 3.14082 3.10258 -0.02173 -0.01273 3.13930 3.12326 -0.00789 -1.96993 1.16127 2.28550 -0.86649 0.11526 -3.03672 -3.13461 0.00377 -0.01035 3.12803 -3.13327 0.01153 -0.00217 -3.14055 -3.13463 0.00716 0.01773 -3.12367 0.00004 -0.00017 -0.00014 0.00016 0.00007 0.00001 0.00002 0.00001 0.00002 0.00013 0.00003 0.00000 0.00005 0.00000 0.00006 0.00000 -0.00002 0.00002 0.00006 0.00006 0.00004 -0.00002 0.00015 -0.00013 0.00007 -0.00007 0.00000 0.00006 -0.00004 -0.00002 -0.00002 0.00005 0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00003 0.00003 -0.00006 0.00002 -0.00004 0.00002 0.00005 0.00005 -0.00009 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00006 -0.00005 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00002 -0.00022 -0.00114 -0.00053 0.00011 0.00014 0.00007 -0.00008 0.00004 -0.00003 0.00019 0.00022 0.00016 0.00006 0.00006 0.00015 0.00006 -0.00019 0.00001 0.00010 0.00005 0.00075 -0.00025 0.00042 -0.00016 0.00007 -0.00020 0.00013 0.00006 0.00000 -0.00005 -0.00026 0.00078 0.00034 -0.00007 0.00004 -0.00078 0.00012 -0.00006 -0.00005 0.00012 -0.00003 -0.00009 0.00007 0.00013 -0.00021 0.00011 -0.00032 0.00021 0.00046 0.00052 -0.00098 0.00200 0.00207 0.00054 0.00075 0.00044 -0.00025 -0.00072 -0.00033 -0.00080 0.00022 -0.00022 0.00028 -0.00016 0.00020 0.00008 0.00066 0.00055 -0.00010 -0.00017 0.00034 0.00027 -0.00106 -0.00108 -0.00181 -0.00183 -0.00079 -0.00080 -0.00009 -0.00001 0.00003 0.00010 0.00004 -0.00004 0.00011 0.00004 -0.00001 0.00023 0.00001 0.00024 0.00023 -0.00011 -0.00030 0.00028 0.00001 -0.00008 0.00009 -0.00006 0.00008 0.00019 -0.00005 -0.00011 0.00002 -0.00003 -0.00001 -0.00004 0.00003 0.00003 0.00007 0.00012 -0.00040 -0.00001 0.00042 -0.00042 0.00028 -0.00030 0.00002 0.00021 -0.00020 -0.00001 0.00019 -0.00016 0.00029 -0.00017 -0.00022 0.00010 -0.00004 0.00005 -0.00002 0.00008 0.00001 -0.00009 0.00009 0.00002 -0.00011 0.00003 -0.00007 0.00005 0.00004 0.00004 -0.00007 0.00019 -0.00019 -0.00250 -0.00270 -0.00253 -0.00002 0.00017 0.00034 0.00053 0.00018 0.00026 -0.00018 -0.00010 -0.00034 0.00014 -0.00053 -0.00005 0.00003 0.00019 -0.00005 0.00011 -0.00327 -0.00225 -0.00309 -0.00207 -0.00292 -0.00190 0.00034 0.00019 -0.00014 -0.00029 -0.00019 -0.00004 -0.00034 -0.00019 0.00150 -0.00011 0.00045 -0.00116 0.00001 -0.00125 -0.00083 0.00038 0.00015 -0.00001 0.00002 -0.00002 0.00004 0.00038 0.00017 0.00005 0.00008 0.00002 0.00014 0.00001 -0.00016 0.00004 0.00017 0.00016 0.00034 -0.00027 0.00084 -0.00058 0.00035 -0.00050 0.00016 0.00027 -0.00020 -0.00006 -0.00007 0.00062 0.00063 -0.00024 -0.00017 -0.00067 0.00007 -0.00001 -0.00007 0.00020 -0.00003 -0.00018 0.00016 0.00015 -0.00032 0.00014 -0.00040 0.00026 0.00050 0.00056 -0.00105 0.00219 0.00188 -0.00196 -0.00193 -0.00210 -0.00027 -0.00055 0.00001 -0.00028 0.00040 0.00004 0.00010 -0.00026 -0.00014 0.00022 0.00013 0.00050 -0.00006 0.00002 0.00029 0.00037 -0.00433 -0.00333 -0.00491 -0.00390 -0.00370 -0.00270 0.00025 0.00017 -0.00011 -0.00019 -0.00015 -0.00007 -0.00023 -0.00015 0.00149 0.00012 0.00045 -0.00092 3.71294 3.48436 3.65479 2.67572 2.67360 2.67074 2.07014 2.67366 2.06821 2.83650 2.08470 2.08085 2.66660 2.06681 2.66389 2.06660 2.56614 2.07683 2.06999 2.07299 1.75378 2.11211 2.08138 2.08870 2.10255 2.09531 2.08514 2.10177 2.09045 2.09095 1.90639 1.83678 1.87924 1.95584 1.96365 1.91601 2.07570 2.10111 2.10623 2.07628 2.09966 2.10719 2.08103 2.08099 2.12116 2.16562 2.02591 2.09162 2.12056 2.12269 2.03994 1.13994 -2.04982 -2.60983 -0.50697 1.53609 3.11011 -0.01068 0.01689 -3.10391 -3.09524 0.05159 -0.00117 -3.13752 -0.01820 3.14104 3.10272 -0.02123 -0.01279 3.13932 3.12356 -0.00752 -1.97426 1.15794 2.28059 -0.87039 0.11156 -3.03942 -3.13436 0.00395 -0.01047 3.12784 -3.13342 0.01145 -0.00240 -3.14070 -3.13313 0.00728 0.01818 -3.12459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000048 0.006502 0.001955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.861016e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 10 10 11 11 9 3 6 4 5 7 12 8 13 10 14 15 9 16 9 17 11 18 19 20 1.9648 1.8445 1.9345 1.4157 1.4147 1.4133 1.0955 1.4149 1.0944 1.5008 1.1031 1.1011 1.4111 1.0937 1.4096 1.0936 1.358 1.099 1.0953 1.0969 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A31 3 2 2 4 3 3 7 3 3 8 2 2 2 10 10 14 4 4 9 5 5 9 1 1 7 6 6 11 10 10 19 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 4 5 5 7 12 12 8 13 13 10 14 15 14 15 15 9 16 16 9 17 17 7 8 8 11 18 18 19 20 20 100.4646 121.0303 119.2064 119.7068 120.4473 120.0813 119.4605 120.4073 119.7857 119.8062 109.2321 105.2045 107.6366 112.0753 112.5185 109.8174 118.9248 120.3854 120.6823 118.9506 120.3034 120.7432 119.225 119.2229 121.5518 124.0728 116.0988 119.8257 121.4708 121.589 116.9402 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 6 3 3 3 2 2 5 5 2 2 4 4 3 3 12 12 3 3 13 13 2 2 14 14 15 15 4 4 16 16 5 5 17 17 6 6 18 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 3 3 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 4 5 10 14 15 7 12 7 12 8 13 8 13 9 16 9 16 9 17 9 17 11 18 11 18 11 18 1 8 1 8 1 7 1 7 19 20 19 65.188 -117.5541 -149.4201 -28.9365 88.1319 178.2117 -0.5805 0.9673 -177.8248 -177.3671 2.9538 -0.0723 -179.7514 -1.0346 179.9556 177.765 -1.2448 -0.7293 179.8687 178.9498 -0.4522 -112.8685 66.5359 130.9494 -49.6462 6.6041 -173.9915 -179.5999 0.2162 -0.5931 179.223 -179.5234 0.6605 -0.1241 -179.9403 -179.6008 0.4102 1.0157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.06529999999992 AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20BrSC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.437360 0.000000 4.675677 1.763444 0.000000 4.172609 2.751355 1.396921 0.000000 4.173365 2.715047 1.396850 2.435544 0.000000 7.133247 1.829605 2.808662 3.341458 3.836669 0.000000 2.864950 4.047004 2.414852 1.399038 2.811626 4.621222 0.000000 2.865047 4.022662 2.415073 2.811313 1.399797 4.994866 2.441355 0.000000 1.912291 4.525290 2.763391 2.409354 2.409545 5.293862 1.397495 1.396770 0.000000 8.525250 2.629669 4.055398 4.545642 5.119629 1.490116 5.900290 6.356308 6.663793 0.000000 9.571570 3.529898 5.062967 5.736078 5.933373 2.486744 7.069001 7.233033 7.704346 1.332472 0.000000 5.023288 2.913120 2.168817 1.090852 3.425093 3.182640 2.158472 3.902070 3.399264 4.160488 5.449254 0.000000 5.026293 2.851308 2.168882 3.425718 1.092032 4.048447 3.903655 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8.564694 8.863862 2.144065 1.095303 6.168387 7.296016 4.224591 3.779669 8.556187 9.420982 2.476574 0.000000 9.937128 4.102296 5.527685 6.208537 6.334322 2.790575 7.478368 7.591944 8.073996 2.146624 1.096892 5.975288 6.182395 3.655295 2.496951 8.148195 8.326752 3.116068 1.868556 0.000000 2.7864392 0.2043305 0.1972580 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3828 NPrTT= 18578 LenC2= 3580 LenP2D= 11994. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 9.66D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -758.988939555019 -759.044965579135 -0.056026024116 -759.177382894916 -0.132417315782 -759.176061692599 0.001321202317 -759.182020722766 -0.005959030167 -759.184169002829 -0.002148280063 -759.184173178943 -0.000004176114 -759.184177628593 -0.000004449650 -759.184177781777 -0.000000153183 -759.184177800517 -0.000000018741 -759.184177803036 -0.000000002519 -759.184177803224 -0.000000000188 -759.184177803251 -0.000000000027 -759.184177803254 -0.000000000003 -759.184177803 14 7.479886417380e+02 -2.975326615361e+03 8.699677337547e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074839. IVT= 76541 IEndB= 76541 NGot= 402653184 MDV= 357892313 LenX= 357892313 LenY= 357873103 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.62345815e-01 3.07740914e-01 3.40985932e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.019126209 0.003268663 0.002355764 0.016301220 -0.023843097 -0.023582507 -0.004734599 0.000285982 0.001576712 -0.003258413 0.008114297 -0.001211503 -0.005181277 -0.007533499 0.003010461 0.002795826 0.012672212 0.021668661 -0.001160154 0.011054187 -0.002121523 -0.005373511 -0.009196738 0.003170080 0.000231847 -0.000665769 0.000145116 -0.008343872 0.016846973 -0.002238059 0.020830888 -0.008568985 0.005643841 0.002050322 0.001208156 -0.001719634 0.001793024 -0.000508130 0.000167984 -0.000884232 -0.001206701 -0.003742546 0.002650320 -0.000358507 -0.002625585 -0.001638925 0.001575810 -0.000387101 -0.001898950 -0.000864161 0.000742527 0.002719000 0.000253203 -0.003137344 0.008731533 0.002875302 -0.007399239 -0.006503837 -0.005409198 0.009683895 0.023843097 0.008296744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.195692860651 -759.195757483135 -0.000064622483 -759.195754388433 0.000003094702 -759.195758661484 -0.000004273051 -759.195758726102 -0.000000064619 -759.195758760743 -0.000000034641 -759.195758761349 -0.000000000606 -759.195758761405 -0.000000000056 -759.195758761407 -0.000000000002 -759.195758761405 0.000000000002 -759.195758761 10 7.473179876262e+02 -2.946416700657e+03 8.559068157388e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074839. IVT= 76541 IEndB= 76541 NGot= 402653184 MDV= 357892313 LenX= 357892313 LenY= 357873103 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= 9453 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 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 -88.087691 -9.972139 -9.949508 -9.937981 -9.931762 -9.930972 -9.930009 -9.928409 -9.921243 -9.907103 -7.688340 -5.711917 -5.707100 -5.696989 -0.811006 -0.763279 -0.740141 -0.701321 -0.699866 -0.653535 -0.596483 -0.571908 -0.538577 -0.509644 -0.464558 -0.437200 -0.428349 -0.421976 -0.398625 -0.396390 -0.387154 -0.360615 -0.349320 -0.334123 -0.329170 -0.323051 -0.296960 -0.280143 -0.259642 -0.248695 -0.243372 -0.226836 -0.197977 -0.068042 -0.059524 -0.052032 -0.044279 0.006001 0.034448 0.041149 0.049651 0.055100 0.078123 0.094860 0.107434 0.109573 0.119633 0.142218 0.145132 0.151339 0.163685 0.179631 0.195397 0.200513 0.209530 0.219790 0.253534 0.264256 0.282530 0.287424 0.295994 0.298316 0.311321 0.313021 0.323214 0.336257 0.338087 0.349054 0.356018 0.367442 0.373822 0.377458 0.396674 0.397910 0.403772 0.409856 0.414325 0.426235 0.447135 0.459348 0.475491 0.490322 0.505762 0.522970 0.550056 0.556506 0.592507 0.601459 0.608725 0.630389 0.665858 0.718076 0.746610 0.761900 0.767589 0.849221 0.881128 0.914229 0.931310 0.936373 0.954188 1.005186 1.011281 1.019652 1.115603 1.142452 1.162908 1.178333 1.210637 1.304406 1.326022 1.429694 5.142036 5.163939 5.238609 7.267590 7.546475 22.266019 22.372770 22.493010 22.545369 22.577398 22.614361 22.653575 22.675241 22.753568 191.674863 121.096214 15.957595 15.956295 15.957232 15.955045 15.955152 15.955170 15.955194 15.957389 15.957190 18.393252 17.453201 17.460767 17.473870 1.397588 1.120986 1.399180 1.561897 1.616775 1.679544 1.804604 1.468910 1.524237 1.273303 1.193499 1.136683 1.229890 1.322684 1.163200 1.189650 1.271522 0.984377 1.229916 1.339118 1.351963 1.149363 1.472572 1.237189 0.756823 1.138777 1.137904 1.222726 1.800549 1.515770 1.407898 1.426226 1.496909 1.859914 2.071367 0.291595 0.392840 0.375277 1.423548 1.155673 1.144339 1.110082 1.200418 1.294269 1.242293 1.293409 1.238679 1.355039 1.024568 1.080186 0.919861 1.213328 1.356619 1.359945 1.274824 1.355558 1.315514 1.215277 1.284060 1.220326 1.394123 1.309816 1.416342 1.593390 1.480021 1.649245 1.465302 1.601660 1.922045 2.034330 1.644364 2.150088 1.734113 2.112948 1.756505 1.149422 2.159352 1.669107 1.794166 2.179481 3.006025 2.072865 3.334141 2.265713 2.640497 2.438889 2.096363 2.122713 2.511562 2.510409 2.590971 2.454908 2.997716 2.853200 3.037737 3.040391 3.197495 3.057788 2.857624 3.068228 2.599013 2.531783 2.607038 2.670149 2.600463 2.667994 2.795136 2.899210 13.873067 13.848367 13.867126 14.480966 18.608691 57.402211 57.398195 57.401271 57.407751 57.395999 57.392085 57.394271 57.392273 57.381492 495.220667 7.473179876262D+02 PT604.200S 2017-12-14T16:48:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br S C C C C C C C C C H H H H H H H H H 0.023560 0.251007 -0.198198 -0.204745 -0.255559 -0.767745 -0.176527 -0.162934 -0.221282 -0.009205 -0.553739 0.255010 0.266313 0.269589 0.278388 0.254783 0.255881 0.240945 0.226683 0.227775 0.00000 -9.93097 -9.93001 -9.92841 -9.92124 -9.90710 -7.68834 -5.71192 -5.70710 -5.69699 -0.81101 -0.76328 -0.74014 -0.70132 -0.69987 -0.65354 -0.59648 -0.57191 -0.53858 -0.50964 -0.46456 -0.43720 -0.42835 -0.42198 -0.39862 -0.39639 -0.38715 -0.36062 -0.34932 -0.33412 -0.32917 -0.32305 -0.29696 -0.28014 -0.25964 -0.24870 -0.24337 -0.22684 -0.19798 -0.06804 -0.05952 -0.05203 -0.04428 0.00600 0.03445 0.04115 0.04965 0.05510 0.07812 0.09486 0.10743 0.10957 0.11963 0.14222 0.14513 0.15134 0.16369 0.17963 0.19540 0.20051 0.20953 0.21979 0.25353 0.26426 0.28253 0.28742 0.29599 0.29832 0.31132 0.31302 0.32321 0.33626 0.33809 0.34905 0.35602 0.36744 0.37382 0.37746 0.39667 0.39791 0.40377 0.40986 0.41432 0.42624 0.44714 0.45935 0.47549 0.49032 0.50576 0.52297 0.55006 0.55651 0.59251 0.60146 0.60872 0.63039 0.66586 0.71808 0.74661 0.76190 0.76759 0.84922 0.88113 0.91423 0.93131 0.93637 0.95419 1.00519 1.01128 1.01965 1.11560 1.14245 1.16291 1.17833 1.21064 1.30441 1.32602 1.42969 5.14204 5.16394 5.23861 7.26759 7.54647 22.26602 22.37277 22.49301 22.54537 22.57740 22.61436 22.65357 22.67524 22.75357 191.67486 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 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 -88.08769 -9.97214 -9.94951 -9.93798 -9.93176 -9.93097 -9.93001 -9.92841 -9.92124 -9.90710 -7.68834 -5.71192 -5.70710 -5.69699 -0.81101 -0.76328 -0.74014 -0.70132 -0.69987 -0.65354 -0.59648 -0.57191 -0.53858 -0.50964 -0.46456 -0.43720 -0.42835 -0.42198 -0.39862 -0.39639 -0.38715 -0.36062 -0.34932 -0.33412 -0.32917 -0.32305 -0.29696 -0.28014 -0.25964 -0.24870 -0.24337 -0.22684 -0.19798 -0.06804 -0.05952 -0.05203 -0.04428 0.00600 0.03445 0.04115 0.04965 0.05510 0.07812 0.09486 0.10743 0.10957 0.11963 0.14222 0.14513 0.15134 0.16369 0.17963 0.19540 0.20051 0.20953 0.21979 0.25353 0.26426 0.28253 0.28742 0.29599 0.29832 0.31132 0.31302 0.32321 0.33626 0.33809 0.34905 0.35602 0.36744 0.37382 0.37746 0.39667 0.39791 0.40377 0.40986 0.41432 0.42624 0.44714 0.45935 0.47549 0.49032 0.50576 0.52297 0.55006 0.55651 0.59251 0.60146 0.60872 0.63039 0.66586 0.71808 0.74661 0.76190 0.76759 0.84922 0.88113 0.91423 0.93131 0.93637 0.95419 1.00519 1.01128 1.01965 1.11560 1.14245 1.16291 1.17833 1.21064 1.30441 1.32602 1.42969 5.14204 5.16394 5.23861 7.26759 7.54647 22.26602 22.37277 22.49301 22.54537 22.57740 22.61436 22.65357 22.67524 22.75357 191.67486 -0.00003 0.00019 -0.00023 -0.00001 -0.00017 -0.00018 -0.00021 -0.00021 -0.00003 -0.00002 -0.00025 0.00008 -0.00002 0.00000 0.17921 0.39736 0.23509 0.26027 -0.01680 0.17195 -0.10759 0.00827 0.07572 -0.00420 -0.13153 0.00368 -0.00475 -0.03711 -0.00613 0.02244 0.07744 0.00096 -0.05362 -0.02835 -0.01385 0.00037 -0.00439 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-0.05592 0.00909 0.02761 -0.00060 -0.03140 -0.00476 -0.13436 -0.05815 -0.00244 -0.00687 0.00663 -0.02514 -0.01561 -0.01562 -0.02953 -0.01396 -0.00083 0.05582 -0.29508 -0.09436 0.25984 0.02653 0.07701 -0.16275 0.47743 -0.06496 0.12714 0.30517 -1.07062 0.19488 0.61873 -0.10269 0.49426 0.06681 0.00507 0.00853 -0.00341 0.00535 -0.00425 0.00454 0.02477 0.00155 -0.00009 0.00037 -0.00026 0.00286 -0.00689 0.00028 0.00130 0.00001 0.00011 0.00017 0.00182 0.00014 0.00012 0.00025 -0.00004 -0.00071 0.00123 0.00005 -0.00005 0.00066 -0.00054 -0.00237 0.00277 -0.00405 -0.00810 0.00153 0.02746 0.03179 -0.00401 0.01330 -0.05995 0.00320 -0.00261 0.00743 0.00383 0.05220 -0.06829 0.03406 0.01523 -0.00587 0.02451 0.01372 -0.15080 -0.03610 0.00660 -0.00086 0.00154 -0.01163 -0.00335 0.00140 -0.02493 0.01127 0.00048 0.00041 -0.03411 0.01836 -0.00224 -0.01413 0.00235 -0.05958 0.21900 0.37501 -0.36636 0.76706 -0.22297 0.41672 -0.04700 0.03077 0.10490 0.53186 -0.10736 1.18011 -0.85984 0.01978 0.08538 -0.88383 0.25999 1.27612 -0.92987 0.15873 -0.13185 -0.10790 -0.24686 0.30123 -0.04187 -0.25598 -0.06358 -0.50966 -0.55603 0.16247 -0.26053 -0.09287 0.49828 -0.15285 0.59269 0.21658 -0.14618 1.33480 0.57351 -0.87209 -0.77602 0.11672 -2.06878 0.04654 -1.02832 0.14852 0.44648 0.21915 -0.22113 -0.16246 -0.11502 -0.20713 0.00754 1.03499 0.24345 -0.49377 -0.02290 0.15996 0.32203 -0.81898 0.15031 -0.25015 -0.69911 2.44157 -0.32659 -1.09725 0.41676 -2.44243 -0.27867 -0.09476 0.00890 0.01116 -0.02465 -0.00753 -0.01827 -0.04575 0.00200 0.00231 -0.04700 0.01235 -0.02892 0.07700 0.00242 -0.00204 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 19 H 1S 2S 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|19 H 1S|2S|20 H 1S|2S 1.21430 0.78360 0.96169 1.34746 1.35007 0.20190 0.52306 0.54894 0.00854 0.02629 0.02130 0.74107 1.22731 0.97832 1.00781 1.07579 0.88854 1.78851 1.80355 1.80241 0.21251 0.21050 0.21077 0.57213 0.76046 0.74421 0.30353 0.74049 0.73890 1.17445 0.81406 0.74233 0.61804 0.84693 0.91117 0.80566 0.02529 0.03439 0.22200 1.17441 0.81407 0.75690 0.51791 0.91040 0.91139 0.78272 0.03041 0.07523 0.22627 1.17443 0.81406 0.75807 0.52913 0.89958 0.93138 0.77005 -0.04504 0.20642 0.20664 1.17437 0.81416 0.72218 0.81904 0.88481 0.87975 0.86835 0.14086 0.21720 0.20960 1.17440 0.81410 0.75689 0.51445 0.89948 0.92793 0.78476 -0.04661 0.15683 0.19684 1.17440 0.81410 0.75751 0.51039 0.91953 0.90352 0.78843 0.04028 0.04088 0.21858 1.17455 0.81403 0.75069 0.65587 0.76356 0.92634 0.82951 -0.00242 0.05091 0.24028 1.17449 0.81421 0.76353 0.42865 0.89514 0.80319 0.87330 -0.07637 0.18348 0.13159 1.17448 0.81431 0.75949 0.57614 0.93467 0.79858 0.86673 0.14742 0.23992 0.23321 0.51305 0.23435 0.51236 0.22552 0.50795 0.21801 0.51070 0.21672 0.51186 0.23445 0.51175 0.23359 0.51349 0.25225 0.51248 0.26368 0.51204 0.26654 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br S C C C C C C C C C H H H H H H H H H 0.012847 0.193189 -0.194317 -0.199733 -0.244720 -0.730312 -0.179047 -0.167628 -0.203317 0.008783 -0.544944 0.252591 0.262120 0.274044 0.272572 0.253691 0.254656 0.234263 0.223843 0.221419 0.00000 6.39191151e-01 2.89812870e-01 3.56060566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6247 0.7366 0.9050 2.0003 -82.8697 -77.7676 -84.2789 4.2588 1.9043 -5.1910 -1.2310 3.8711 -2.6402 4.2588 1.9043 -5.1910 137.9933 -3.4747 6.7984 11.4770 -2.9779 8.9341 32.3239 -1.5940 -0.8832 -4.6414 -4590.6334 -445.0119 -232.2014 143.9797 -12.7134 134.1322 -19.5481 7.7660 -5.4772 -886.6638 -852.2175 -115.6608 -52.1883 -8.3652 37.8792 0 -759.1957588 4.712E-9 1.032E-4 -0.9151854,2.8781046,-1.9629193,3.1663113,1.4158076,-3.859376 C01 [X(C9H9Br1S1)] 0.6391912 0.2898129 0.3560606 @ -0.000040568 0.000004946 0.000006679 -0.000079458 0.000206927 0.000078475 0.000435617 -0.000269084 -0.000015676 -0.000173384 0.000114462 -0.000013220 -0.000145431 0.000067895 0.000024656 -0.000243235 -0.000210597 -0.000141093 0.000068990 0.000029291 0.000005565 0.000065089 -0.000056667 -0.000019868 -0.000096618 0.000025283 0.000011191 0.000174761 -0.000013728 -0.000010536 -0.000169948 0.000045994 -0.000095268 0.000034204 -0.000006410 0.000003867 0.000016374 -0.000016015 -0.000012412 0.000028403 0.000047110 0.000072725 0.000016772 0.000040700 0.000021983 -0.000009417 0.000002032 -0.000000176 -0.000005652 0.000003453 0.000001907 -0.000030156 0.000002046 -0.000018167 0.000083381 0.000005400 0.000043299 0.000070274 -0.000023038 0.000056071 220.06529999999992 AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20BrSC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000232026 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9BrS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.06529999999992 0 1 AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20BrSC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5250.inp" -scrdir="/scratch/" chk=000232026-Freq.chk nprocshared=4 mem=3GB #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 000232026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 32 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 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 (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| 0.000508 0.000116 0.069216 0.028006 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.907081e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 583.9961451774 137 307 137 43 43 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.06529999999992 AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20BrSC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.621685 0.000000 4.778106 1.844506 0.000000 4.247207 2.845821 1.415724 0.000000 4.247804 2.819625 1.414729 2.447616 0.000000 7.274515 1.934467 2.905255 3.422425 3.955628 0.000000 2.925540 4.163586 2.455506 1.413295 2.833086 4.700664 0.000000 2.924322 4.146377 2.455504 2.832444 1.414853 5.111236 2.461634 0.000000 1.964800 4.657010 2.813308 2.432606 2.433010 5.395159 1.411061 1.409595 0.000000 8.616457 2.811980 4.166825 4.545327 5.313190 1.500808 5.890953 6.510596 6.732889 0.000000 9.798251 3.821221 5.311128 5.830478 6.312566 2.525942 7.159521 7.566089 7.912506 1.358028 0.000000 5.097760 2.983498 2.181512 1.095462 3.441419 3.252574 2.172632 3.927489 3.424924 4.085894 5.430862 0.000000 5.101035 2.934369 2.176580 3.438844 1.094425 4.170913 3.927461 2.176912 3.426563 5.474098 6.297420 4.345478 0.000000 6.631786 2.465408 2.755172 2.829642 3.905286 1.103083 3.997956 4.831839 4.847329 2.171080 3.313551 2.553690 4.382476 0.000000 7.476998 2.499070 3.323120 4.040342 4.046265 1.101115 5.178558 5.192962 5.651526 2.175012 2.688332 4.087157 4.069591 1.803556 0.000000 3.029060 5.026751 3.447625 2.181116 3.926763 5.378161 1.093696 3.451605 2.182260 6.445751 7.747449 2.505382 5.021151 4.539366 5.932743 0.000000 3.028654 5.000592 3.446902 3.926030 2.181556 6.000054 3.452179 1.093590 2.181494 7.422280 8.399026 5.021019 2.510676 5.794699 5.949214 4.354645 0.000000 8.721218 3.121986 4.383972 4.513402 5.674987 2.216165 5.865406 6.808155 6.867460 1.098990 2.129931 3.835467 5.967160 2.543015 3.129555 6.292014 7.790377 0.000000 10.751467 4.688759 6.242983 6.682701 7.303363 3.523831 8.032800 8.564693 8.863862 2.144064 1.095302 6.168386 7.296015 4.224590 3.779668 8.556186 9.420982 2.476573 0.000000 9.937128 4.102296 5.527685 6.208537 6.334321 2.790575 7.478368 7.591943 8.073996 2.146624 1.096893 5.975289 6.182394 3.655295 2.496950 8.148195 8.326752 3.116068 1.868557 0.000000 C9H9BrS 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 0 220.06529999999992 AuxInfo=1/0/N:11,10,7,8,4,5,6,9,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3/rA:20BrSC3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s2;s4;s5;s1s7s8;s6;s10;s4;s5;s6;s6;s7;s8;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 2.7864397 0.2043305 0.1972580 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= 3828 NPrTT= 18578 LenC2= 3580 LenP2D= 11994. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 9.66D-04 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -759.010532813787 -759.053641798087 -0.043108984300 -759.186727734623 -0.133085936536 -759.186634250225 0.000093484398 -759.195006157476 -0.008371907251 -759.195728888836 -0.000722731360 -759.195737067268 -0.000008178432 -759.195742171792 -0.000005104524 -759.195742512642 -0.000000340850 -759.195742546557 -0.000000033915 -759.195742549873 -0.000000003316 -759.195742550595 -0.000000000722 -759.195742550635 -0.000000000040 -759.195742550634 0.000000000002 -759.195742551 14 7.473182401407e+02 -2.946417300993e+03 8.559071731246e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075063. IVT= 76765 IEndB= 76765 NGot= 402653184 MDV= 357892089 LenX= 357892089 LenY= 357872879 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652843 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46004459. 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 62 vectors produced by pass 0 Test12= 6.42D-15 1.59D-09 XBig12= 4.27D+02 1.12D+01. AX will form 62 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.42D-15 1.59D-09 XBig12= 5.40D+01 1.33D+00. 60 vectors produced by pass 2 Test12= 6.42D-15 1.59D-09 XBig12= 6.11D-01 1.71D-01. 60 vectors produced by pass 3 Test12= 6.42D-15 1.59D-09 XBig12= 5.66D-04 4.24D-03. 42 vectors produced by pass 4 Test12= 6.42D-15 1.59D-09 XBig12= 7.82D-08 6.55D-05. 5 vectors produced by pass 5 Test12= 6.42D-15 1.59D-09 XBig12= 4.24D-12 3.24D-07. 2 vectors produced by pass 6 Test12= 6.42D-15 1.59D-09 XBig12= 8.92D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.242 -0.896 100.619 -2.364 9.764 71.000 381.319 -9.946 200.633 -1.926 25.067 121.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT573.300S 2017-12-14T16:51:01.000+01:00 -88.08768 -9.97213 -9.94950 -9.93798 -9.93175 -9.93096 -9.93000 -9.92840 -9.92125 -9.90711 -7.68833 -5.71191 -5.70709 -5.69698 -0.81100 -0.76327 -0.74014 -0.70132 -0.69986 -0.65353 -0.59648 -0.57190 -0.53857 -0.50964 -0.46455 -0.43720 -0.42835 -0.42197 -0.39862 -0.39639 -0.38715 -0.36061 -0.34932 -0.33412 -0.32917 -0.32305 -0.29696 -0.28014 -0.25965 -0.24869 -0.24337 -0.22683 -0.19797 -0.06804 -0.05952 -0.05202 -0.04428 0.00602 0.03446 0.04115 0.04964 0.05511 0.07812 0.09486 0.10744 0.10957 0.11963 0.14222 0.14513 0.15134 0.16369 0.17963 0.19541 0.20052 0.20953 0.21981 0.25354 0.26427 0.28254 0.28744 0.29599 0.29835 0.31131 0.31302 0.32322 0.33631 0.33807 0.34905 0.35602 0.36745 0.37382 0.37749 0.39667 0.39791 0.40378 0.40993 0.41435 0.42624 0.44714 0.45933 0.47549 0.49032 0.50578 0.52300 0.55005 0.55652 0.59251 0.60145 0.60872 0.63042 0.66583 0.71806 0.74663 0.76190 0.76760 0.84923 0.88113 0.91423 0.93132 0.93638 0.95419 1.00519 1.01129 1.01964 1.11560 1.14246 1.16291 1.17836 1.21064 1.30441 1.32603 1.42970 5.14203 5.16393 5.23860 7.26762 7.54650 22.26603 22.37277 22.49302 22.54538 22.57740 22.61437 22.65358 22.67524 22.75358 191.67487 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 Br S C C C C C C C C C H H H H H H H H H 0.012858 0.193234 -0.194281 -0.199731 -0.244764 -0.730298 -0.179034 -0.167605 -0.203352 0.008775 -0.544946 0.252582 0.262129 0.274041 0.272564 0.253675 0.254642 0.234247 0.223847 0.221416 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br S C C C C C C C C C 0.012858 0.193234 -0.194281 0.052851 0.017365 -0.183693 0.074641 0.087037 -0.203352 0.243022 -0.099682 0.00000 -6.07105957e-01 -3.48655106e-01 3.59471308e-01 2.38241559e+02 -8.96024371e-01 1.00619013e+02 -2.36365644e+00 9.76397866e+00 7.10001113e+01 -3.3130 0.0014 0.0018 0.0022 0.5214 9.0693 15.2812 38.9438 53.5313 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 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 14.8518 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