Gaussian 09 GINC-KIMIK2025 CBGUSER 000097582 EM64L-G09RevD.01 27-Jun-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 240.0533999999999 0 1 AuxInfo=1/0/N:12,11,10,9,7,6,8,5,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:17BrSO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;s2;s5;s2;s1s6s7;s5;s6;s9;s10s11;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4374.inp" -scrdir="/scratch/" chk=000097582.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 000097582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 5 5 6 6 7 7 9 9 10 10 11 11 12 8 3 4 5 7 6 9 8 10 8 13 11 14 12 15 12 16 17 1.8499 1.4475 1.4475 1.7412 1.7389 1.3946 1.3807 1.4681 1.3884 1.3436 1.0813 1.3921 1.0835 1.4019 1.0853 1.4045 1.0866 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 3 3 3 4 4 5 2 2 6 5 5 8 2 2 8 1 1 6 5 5 11 6 6 12 9 9 12 10 10 11 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 7 5 7 7 6 9 9 8 10 10 8 13 13 6 7 7 11 14 14 12 15 15 12 16 16 11 17 17 122.9767 107.819 110.5367 107.8155 110.5355 92.833 110.191 125.4575 124.3515 112.0544 118.2277 129.7179 111.7607 122.2126 126.0267 122.9264 123.9126 113.1609 116.9194 121.9921 121.0884 119.0734 121.7643 119.1624 120.4592 119.9077 119.6331 120.9688 119.5511 119.4801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3 3 4 4 7 7 3 3 4 4 5 5 2 2 9 9 2 2 6 6 5 5 10 10 5 5 8 8 2 2 13 13 5 5 14 14 6 6 15 15 9 9 16 16 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 6 9 6 9 6 9 8 13 8 13 8 13 8 10 8 10 11 14 11 14 1 7 1 7 12 15 12 15 1 6 1 6 12 16 12 16 11 17 11 17 10 17 10 17 112.63 -67.3822 -112.6358 67.352 -0.0039 179.9839 -110.2246 69.7703 110.2225 -69.7826 0.001 179.9958 0.0056 179.9789 -179.9823 -0.009 -179.9865 0.0074 -0.0003 179.9935 -179.9898 -0.0051 0.0408 -179.9745 0.0135 -179.9886 179.9814 -0.0208 179.9866 0.0021 -0.008 -179.9925 0.0049 -179.9951 -179.989 0.011 -0.0094 179.9919 179.9927 -0.006 -0.0001 179.9986 179.9999 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 3655 NPrTT= 18206 LenC2= 3499 LenP2D= 12314. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 6.15D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01422 0.01605 0.01855 0.01905 0.01958 0.02046 0.02089 0.02115 0.02160 0.02220 0.02245 0.02275 0.09487 0.10661 0.10969 0.11196 0.14647 0.15905 0.16000 0.16000 0.16026 0.19377 0.21771 0.22026 0.22853 0.24040 0.24806 0.24951 0.25123 0.29806 0.35162 0.35199 0.35319 0.35530 0.35787 0.36217 0.40521 0.42714 0.45079 0.45770 0.47631 0.48984 0.55554 0.62490 0.97063 RFO step: Lambda=-1.34052286D-05. 1 2 3 0.00173179 0.00000188 0.00000000 0.00000195 0.00000118 0.00000118 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 D40 D41 D42 D43 D44 3.68143 3.07659 3.07661 3.61434 3.63084 2.67311 2.63120 2.80440 2.66723 2.55281 2.05567 2.68536 2.06707 2.67484 2.06806 2.67192 2.06821 2.06832 2.07599 1.94437 1.93710 1.94432 1.93713 1.55743 1.91105 2.20145 2.17069 1.98745 2.05885 2.23688 1.90914 2.05470 2.31935 2.09476 2.12871 2.05971 2.04076 2.12675 2.11568 2.08115 2.09347 2.10856 2.10061 2.08662 2.09596 2.11431 2.08241 2.08647 1.96005 -1.18158 -1.96006 1.18149 0.00001 3.14156 -1.96682 1.17474 1.96684 -1.17479 0.00003 3.14159 -0.00005 3.14155 3.14159 0.00000 -3.14155 0.00003 0.00000 3.14157 -3.14159 0.00008 0.00000 -3.14152 0.00001 3.14159 -3.14158 0.00000 -3.14158 -0.00007 0.00005 3.14157 0.00000 3.14159 -3.14157 0.00002 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14158 -3.14159 0.00001 0.00031 0.00149 0.00148 -0.00139 0.00026 0.00020 0.00027 0.00019 0.00024 0.00084 0.00005 0.00019 0.00014 0.00013 0.00017 0.00034 0.00011 0.00008 0.00020 -0.00005 -0.00017 -0.00005 -0.00017 0.00024 0.00033 -0.00029 -0.00004 -0.00005 0.00006 -0.00001 -0.00022 -0.00010 0.00031 0.00024 0.00007 -0.00030 0.00002 -0.00008 0.00006 -0.00006 0.00007 0.00000 -0.00006 0.00010 -0.00004 0.00007 -0.00004 -0.00003 -0.00009 -0.00009 0.00009 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00219 0.00165 0.00165 -0.00096 0.00095 -0.00066 -0.00038 -0.00092 0.00022 -0.00015 -0.00019 -0.00018 -0.00032 -0.00023 -0.00013 -0.00004 -0.00006 -0.00012 0.00286 -0.00180 -0.00011 -0.00180 -0.00011 0.00014 -0.00015 -0.00092 0.00107 0.00051 -0.00077 0.00026 -0.00068 -0.00118 0.00186 0.00058 -0.00076 0.00018 -0.00055 0.00039 0.00017 0.00021 0.00044 -0.00065 0.00006 -0.00001 -0.00005 -0.00002 0.00008 -0.00005 -0.00033 -0.00033 0.00033 0.00033 0.00000 0.00000 0.00191 0.00191 -0.00189 -0.00190 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00256 0.00178 0.00178 -0.00395 0.00141 0.00055 0.00061 0.00067 0.00028 0.00131 0.00015 0.00036 0.00046 0.00026 0.00047 0.00070 0.00026 0.00021 0.00018 0.00070 -0.00097 0.00071 -0.00098 0.00035 0.00106 -0.00070 -0.00036 -0.00022 0.00049 -0.00026 -0.00040 -0.00088 0.00128 0.00044 0.00035 -0.00079 0.00018 -0.00057 0.00039 -0.00044 0.00014 0.00030 -0.00028 0.00052 -0.00024 0.00041 -0.00028 -0.00013 -0.00081 -0.00078 0.00079 0.00082 -0.00002 0.00002 -0.00081 -0.00078 0.00072 0.00074 -0.00005 -0.00003 0.00008 0.00004 0.00005 0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00003 -0.00013 0.00007 -0.00009 -0.00001 0.00002 -0.00005 -0.00002 -0.00005 0.00011 -0.00008 0.00008 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00037 0.00344 0.00343 -0.00491 0.00237 -0.00011 0.00023 -0.00025 0.00050 0.00116 -0.00004 0.00019 0.00014 0.00002 0.00034 0.00067 0.00019 0.00010 0.00303 -0.00111 -0.00108 -0.00109 -0.00109 0.00050 0.00090 -0.00161 0.00071 0.00029 -0.00028 -0.00001 -0.00108 -0.00206 0.00314 0.00102 -0.00042 -0.00061 -0.00037 -0.00019 0.00056 -0.00023 0.00058 -0.00035 -0.00021 0.00051 -0.00029 0.00039 -0.00020 -0.00019 -0.00114 -0.00111 0.00112 0.00115 -0.00001 0.00002 0.00111 0.00113 -0.00118 -0.00116 -0.00004 -0.00002 0.00006 0.00004 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00002 0.00003 -0.00011 0.00006 -0.00008 -0.00001 0.00002 -0.00004 -0.00001 -0.00004 0.00009 -0.00007 0.00007 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 3.68179 3.08002 3.08004 3.60943 3.63321 2.67300 2.63144 2.80415 2.66773 2.55397 2.05563 2.68555 2.06722 2.67487 2.06840 2.67258 2.06840 2.06842 2.07902 1.94326 1.93602 1.94323 1.93604 1.55792 1.91196 2.19983 2.17140 1.98774 2.05857 2.23688 1.90805 2.05264 2.32249 2.09579 2.12829 2.05911 2.04038 2.12657 2.11624 2.08092 2.09405 2.10821 2.10040 2.08712 2.09566 2.11470 2.08220 2.08629 1.95891 -1.18269 -1.95894 1.18264 0.00000 3.14158 -1.96571 1.17587 1.96566 -1.17594 -0.00001 3.14157 0.00002 3.14159 -3.14156 0.00000 -3.14159 0.00001 -0.00001 3.14159 -3.14156 -0.00003 0.00006 3.14159 0.00000 -3.14158 3.14156 -0.00002 3.14156 0.00002 -0.00002 -3.14155 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14158 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001491 0.000303 0.006770 0.001732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.175327e-05 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 2 2 2 5 5 6 6 7 7 9 9 10 10 11 11 12 8 3 4 5 7 6 9 8 10 8 13 11 14 12 15 12 16 17 1.9481 1.6281 1.6281 1.9126 1.9214 1.4145 1.3924 1.484 1.4114 1.3509 1.0878 1.421 1.0938 1.4155 1.0944 1.4139 1.0944 1.0945 -DE/DX = 0.0003|-DE/DX = 0.0015|-DE/DX = 0.0015|-DE/DX = -0.0014|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-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 3 3 3 4 4 5 2 2 6 5 5 8 2 2 8 1 1 6 5 5 11 6 6 12 9 9 12 10 10 11 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 7 5 7 7 6 9 9 8 10 10 8 13 13 6 7 7 11 14 14 12 15 15 12 16 16 11 17 17 118.9453 111.404 110.9877 111.4014 110.9895 89.2339 109.4952 126.1335 124.3713 113.8725 117.9635 128.1639 109.3854 117.7257 132.889 120.0212 121.9659 118.013 116.9267 121.8539 121.2194 119.2413 119.9471 120.8116 120.3562 119.5543 120.0895 121.141 119.313 119.546 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3 3 4 4 7 7 3 3 4 4 5 5 2 2 9 9 2 2 6 6 5 5 10 10 5 5 8 8 2 2 13 13 5 5 14 14 6 6 15 15 9 9 16 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 6 9 6 9 6 9 8 13 8 13 8 13 8 10 8 10 11 14 11 14 1 7 1 7 12 15 12 15 1 6 1 6 12 16 12 16 11 17 11 17 10 17 10 112.3029 -67.6995 -112.3034 67.6942 0.0005 179.9982 -112.6902 67.3079 112.6914 -67.3105 0.0018 179.9999 -0.0026 179.9975 -180.0003 -0.0002 -179.9973 0.0016 0.0 179.9989 -179.9999 0.0045 0.0 180.0044 0.0004 -180.0003 180.0005 -0.0002 180.0006 -0.0038 0.0029 -180.0015 -0.0001 -180.0001 -179.9989 0.0011 -0.0004 -180.0008 180.0003 -0.0002 0.0003 180.0007 180.0003 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.0533999999999 AuxInfo=1/0/N:12,11,10,9,7,6,8,5,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:17BrSO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;s2;s5;s2;s1s6s7;s5;s6;s9;s10s11;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.364187 0.000000 5.175242 1.447462 0.000000 5.175438 1.447544 2.543900 0.000000 4.132752 1.741232 2.582548 2.582555 0.000000 2.920629 2.579352 3.479249 3.479310 1.394595 0.000000 2.828554 1.738893 2.623898 2.623945 2.520900 2.347840 0.000000 1.849887 2.561497 3.478169 3.478199 2.374437 1.468149 1.343579 0.000000 5.361531 2.779810 3.298867 3.298615 1.380673 2.454410 3.885161 3.698409 0.000000 3.395656 3.898697 4.698597 4.698389 2.388333 1.388394 3.690691 2.586149 2.831572 0.000000 5.618099 4.024910 4.560094 4.559763 2.363171 2.799300 4.804763 4.251424 1.392106 2.442196 0.000000 4.796672 4.459827 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0 0 0 240.0533999999999 AuxInfo=1/0/N:12,11,10,9,7,6,8,5,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:17BrSO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;s2;s5;s2;s1s6s7;s5;s6;s9;s10s11;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.596483 0.000000 5.545395 1.628059 0.000000 5.545439 1.628073 2.804789 0.000000 4.250913 1.912628 2.929416 2.929383 0.000000 2.981684 2.732197 3.805694 3.805671 1.414549 0.000000 2.899419 1.921359 2.929669 2.929711 2.692861 2.431127 0.000000 1.948128 2.690642 3.761411 3.761460 2.429485 1.484023 1.350890 0.000000 5.460859 2.955932 3.652789 3.652705 1.392373 2.482644 4.075491 3.758778 0.000000 3.380469 4.082854 5.058290 5.058226 2.421880 1.411437 3.774229 2.604428 2.864111 0.000000 5.669324 4.232572 4.944549 4.944441 2.397927 2.836218 4.984082 4.309551 1.421031 2.464282 0.000000 4.795809 4.665612 5.515900 5.515804 2.766207 2.438757 4.858114 3.858595 2.459535 1.415465 1.413917 0.000000 3.237725 2.611461 3.342451 3.342515 3.746572 3.494914 1.087813 2.237965 5.111942 4.796098 6.067093 5.930994 0.000000 6.411879 3.158058 3.595110 3.595011 2.177796 3.472640 4.665090 4.605036 1.093848 3.957919 2.197082 3.456880 5.617289 0.000000 2.955567 4.902709 5.882255 5.882203 3.420460 2.175309 4.204535 2.883041 3.958481 1.094371 3.457148 2.188168 5.113235 5.052289 0.000000 6.736738 5.129558 5.716535 5.716411 3.395094 3.930619 6.040089 5.403298 2.179767 3.452524 1.094447 2.179132 7.116680 2.527879 4.357539 0.000000 5.406949 5.758726 6.579571 6.579469 3.860699 3.428133 5.858884 4.764854 3.447298 2.172198 2.173330 1.094508 6.914223 4.358506 2.511912 2.502351 0.000000 0.8015736 0.4554612 0.3130731 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= 137 138 138 138 138 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3655 NPrTT= 18206 LenC2= 3467 LenP2D= 12067. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 7.19D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 138 138 138 138 138 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -868.356523110534 -868.197288544719 0.159234565814 -868.602715542997 -0.405426998277 -868.688353880700 -0.085638337703 -868.785766820392 -0.097412939692 -868.794493845835 -0.008727025443 -868.796434432099 -0.001940586263 -868.796747079985 -0.000312647886 -868.796765472140 -0.000018392156 -868.796767325225 -0.000001853084 -868.796767643554 -0.000000318329 -868.796767650772 -0.000000007218 -868.796767655115 -0.000000004343 -868.796767655640 -0.000000000525 -868.796767655661 -0.000000000022 -868.796767655676 -0.000000000014 -868.796767655690 -0.000000000015 -868.796767656 17 8.587122158215e+02 -3.575568461416e+03 1.079398656261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791460. IVT= 78215 IEndB= 78215 NGot= 939524096 MDV= 892104567 LenX= 892104567 LenY= 892084805 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.66330211e+00 -1.30301462e+00 3.63704184e-07 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 0.000369737 -0.033449455 -0.000003297 0.057376709 -0.093853312 -0.000105807 -0.054240750 0.088263449 0.166044432 -0.054152519 0.088231488 -0.165936448 0.040546948 -0.006010918 0.000009544 0.006753517 -0.006969122 -0.000039896 -0.030809070 -0.055382621 -0.000010181 0.005316421 0.018596129 0.000026532 -0.006424620 0.005905734 -0.000001829 0.010595922 -0.010503952 0.000014845 0.017494286 -0.000025985 0.000005110 0.006666003 0.000503107 0.000000703 -0.005667324 0.003037343 -0.000001554 -0.002279237 0.007187152 0.000002817 -0.000977599 -0.007073562 0.000000854 0.004554459 0.003457263 -0.000002543 0.004877118 -0.001912739 -0.000003283 0.166044432 0.043566198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.879401222641 -868.879618557009 -0.000217334368 -868.879558776932 0.000059780077 -868.879639901296 -0.000081124364 -868.879643288630 -0.000003387334 -868.879643513221 -0.000000224592 -868.879643686020 -0.000000172799 -868.879643694255 -0.000000008235 -868.879643697015 -0.000000002761 -868.879643697821 -0.000000000806 -868.879643697842 -0.000000000021 -868.879643697851 -0.000000000009 -868.879643697855 -0.000000000003 -868.879643698 13 8.567997705227e+02 -3.493508563072e+03 1.039874462699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791460. IVT= 78215 IEndB= 78215 NGot= 939524096 MDV= 892104567 LenX= 892104567 LenY= 892084805 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.306490 -18.773909 -18.773908 -10.014904 -9.977952 -9.977578 -9.971483 -9.958866 -9.955317 -9.952894 -9.951032 -7.898536 -5.918034 -5.916987 -5.915482 -0.980162 -0.884667 -0.852083 -0.808225 -0.767820 -0.730444 -0.708055 -0.660214 -0.605198 -0.575152 -0.555402 -0.486694 -0.476738 -0.473804 -0.438224 -0.429364 -0.423038 -0.420209 -0.402628 -0.384092 -0.368132 -0.355454 -0.343791 -0.291553 -0.285679 -0.278154 -0.260517 -0.257891 -0.247696 -0.241280 -0.238824 -0.127575 -0.107336 -0.087484 -0.065923 -0.042037 -0.034026 -0.014237 0.028584 0.033265 0.039891 0.041436 0.075846 0.085951 0.097228 0.112082 0.115547 0.133474 0.165383 0.181338 0.191360 0.210856 0.231254 0.246057 0.247013 0.272136 0.282680 0.300548 0.312733 0.314908 0.320716 0.327923 0.332294 0.346416 0.359680 0.362264 0.364438 0.383334 0.400055 0.411068 0.415036 0.436806 0.441460 0.448216 0.458645 0.472728 0.491677 0.521534 0.533099 0.555985 0.572475 0.579238 0.620960 0.637573 0.652311 0.685006 0.694901 0.712755 0.716126 0.741564 0.761434 0.801468 0.860958 0.881946 0.894672 0.935622 0.948241 0.958791 1.002024 1.061986 1.088588 1.126981 1.166366 1.235399 1.266556 1.308194 1.413589 1.449951 5.044979 5.081276 5.124191 7.373176 7.911388 22.225988 22.433398 22.520813 22.533855 22.599245 22.644797 22.661020 22.743547 41.388719 41.418831 191.647236 121.098013 29.119159 29.119487 15.956400 15.953005 15.951623 15.952851 15.954849 15.954680 15.956164 15.955922 18.406007 17.469323 17.472600 17.476528 2.584930 2.868397 1.509972 1.209885 1.242879 1.647598 1.678046 2.315867 1.525964 1.797425 1.366866 1.574415 1.320832 1.541299 1.553904 1.453498 1.584269 1.978246 1.434884 1.581138 1.482531 1.398141 0.965791 0.804149 1.017696 1.142313 1.504320 2.198258 2.058248 2.219623 2.041890 1.548700 2.412975 1.461957 2.817987 1.591670 2.476661 2.323854 0.408911 2.618411 0.236021 0.373128 2.132744 1.352865 1.287606 1.257285 1.215064 1.273973 1.104300 1.282507 1.141121 1.139481 1.250374 1.289387 1.468294 1.635949 1.422020 1.364247 1.480505 1.489127 1.728446 1.723938 1.628013 1.861032 2.162538 1.526132 2.129918 1.512744 2.047818 1.947969 1.532238 2.014265 1.039319 1.485858 2.220989 1.621454 2.409063 2.769751 2.397695 2.397885 2.105629 3.284648 2.486064 2.171215 2.476107 2.644549 2.782032 2.120974 2.569157 2.188601 2.607603 2.409276 2.838789 2.844990 2.905068 3.019589 3.072847 3.030889 3.184052 2.888874 2.686007 2.976639 2.632493 2.838968 2.849496 4.945529 3.416469 4.310114 13.881343 13.885528 13.794716 28.553804 4.693843 57.401986 57.396793 57.404293 57.405518 57.402231 57.399716 57.389574 57.384594 105.859197 105.857089 495.426426 8.567997705227D+02 PT579.300S 2017-06-27T12:48:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S O O C C C C C C C C H H H H H 0.094098 0.981931 -0.549870 -0.549881 -0.201442 0.558608 -0.431695 -0.221772 -0.245389 -0.353036 -0.216784 -0.217569 0.309676 0.280498 0.265931 0.251229 0.245467 0.00000 -9.97758 -9.97148 -9.95887 -9.95532 -9.95289 -9.95103 -7.89854 -5.91803 -5.91699 -5.91548 -0.98016 -0.88467 -0.85208 -0.80822 -0.76782 -0.73044 -0.70806 -0.66021 -0.60520 -0.57515 -0.55540 -0.48669 -0.47674 -0.47380 -0.43822 -0.42936 -0.42304 -0.42021 -0.40263 -0.38409 -0.36813 -0.35545 -0.34379 -0.29155 -0.28568 -0.27815 -0.26052 -0.25789 -0.24770 -0.24128 -0.23882 -0.12757 -0.10734 -0.08748 -0.06592 -0.04204 -0.03403 -0.01424 0.02858 0.03327 0.03989 0.04144 0.07585 0.08595 0.09723 0.11208 0.11555 0.13347 0.16538 0.18134 0.19136 0.21086 0.23125 0.24606 0.24701 0.27214 0.28268 0.30055 0.31273 0.31491 0.32072 0.32792 0.33229 0.34642 0.35968 0.36226 0.36444 0.38333 0.40006 0.41107 0.41504 0.43681 0.44146 0.44822 0.45865 0.47273 0.49168 0.52153 0.53310 0.55599 0.57248 0.57924 0.62096 0.63757 0.65231 0.68501 0.69490 0.71276 0.71613 0.74156 0.76143 0.80147 0.86096 0.88195 0.89467 0.93562 0.94824 0.95879 1.00202 1.06199 1.08859 1.12698 1.16637 1.23540 1.26656 1.30819 1.41359 1.44995 5.04498 5.08128 5.12419 7.37318 7.91139 22.22599 22.43340 22.52081 22.53385 22.59924 22.64480 22.66102 22.74355 41.38872 41.41883 191.64724 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.30649 -18.77391 -18.77391 -10.01490 -9.97795 -9.97758 -9.97148 -9.95887 -9.95532 -9.95289 -9.95103 -7.89854 -5.91803 -5.91699 -5.91548 -0.98016 -0.88467 -0.85208 -0.80822 -0.76782 -0.73044 -0.70806 -0.66021 -0.60520 -0.57515 -0.55540 -0.48669 -0.47674 -0.47380 -0.43822 -0.42936 -0.42304 -0.42021 -0.40263 -0.38409 -0.36813 -0.35545 -0.34379 -0.29155 -0.28568 -0.27815 -0.26052 -0.25789 -0.24770 -0.24128 -0.23882 -0.12757 -0.10734 -0.08748 -0.06592 -0.04204 -0.03403 -0.01424 0.02858 0.03327 0.03989 0.04144 0.07585 0.08595 0.09723 0.11208 0.11555 0.13347 0.16538 0.18134 0.19136 0.21086 0.23125 0.24606 0.24701 0.27214 0.28268 0.30055 0.31273 0.31491 0.32072 0.32792 0.33229 0.34642 0.35968 0.36226 0.36444 0.38333 0.40006 0.41107 0.41504 0.43681 0.44146 0.44822 0.45865 0.47273 0.49168 0.52153 0.53310 0.55599 0.57248 0.57924 0.62096 0.63757 0.65231 0.68501 0.69490 0.71276 0.71613 0.74156 0.76143 0.80147 0.86096 0.88195 0.89467 0.93562 0.94824 0.95879 1.00202 1.06199 1.08859 1.12698 1.16637 1.23540 1.26656 1.30819 1.41359 1.44995 5.04498 5.08128 5.12419 7.37318 7.91139 22.22599 22.43340 22.52081 22.53385 22.59924 22.64480 22.66102 22.74355 41.38872 41.41883 191.64724 -0.00003 0.00001 0.00000 0.00027 -0.00027 -0.00006 -0.00016 -0.00012 -0.00011 -0.00015 -0.00027 -0.00023 0.00000 0.00004 0.00005 0.00501 0.00000 0.15441 0.32523 0.39859 0.14221 0.11072 0.17127 -0.01608 -0.01137 -0.10450 -0.11526 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5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21725 0.79690 1.38372 0.90677 1.35915 0.53118 0.15890 0.53768 0.01737 0.00740 0.01476 0.74103 1.22738 0.97782 1.00524 1.12531 0.66651 1.79761 1.79709 1.79681 0.20955 0.20933 0.20772 0.70335 0.69866 0.71193 0.52568 0.49176 0.28307 1.13290 0.85888 0.98225 1.01968 1.19898 1.14590 0.90311 0.48935 0.45710 0.32839 1.13290 0.85888 0.98225 1.01968 1.19901 1.14586 0.90311 0.48937 0.45708 0.32839 1.17442 0.81369 0.74057 0.67550 0.82048 0.91812 0.83374 0.02300 -0.04273 0.23993 1.17433 0.81388 0.75759 0.39570 0.91646 0.89649 0.80349 -0.19013 -0.36834 0.21006 1.17447 0.81397 0.75211 0.68123 0.97092 0.77977 0.81947 0.15312 0.02611 0.23460 1.17453 0.81389 0.74763 0.66089 0.94153 0.78624 0.80099 0.05103 -0.08326 0.26241 1.17439 0.81407 0.75738 0.54912 0.90452 0.96174 0.74855 -0.02627 0.16735 0.20801 1.17439 0.81402 0.75586 0.55145 0.90231 0.95699 0.74961 0.02170 0.18234 0.22740 1.17444 0.81416 0.75980 0.53426 0.92388 0.92706 0.74367 0.08174 0.02733 0.23365 1.17443 0.81415 0.75947 0.52525 0.94468 0.91400 0.74198 0.12877 -0.02556 0.23222 0.49822 0.20145 0.50897 0.21483 0.51009 0.22709 0.51291 0.23795 0.51361 0.24265 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S O O C C C C C C C C H H H H H 0.068920 0.824134 -0.516544 -0.516542 -0.196713 0.590461 -0.405751 -0.155891 -0.258858 -0.336081 -0.219981 -0.209379 0.300329 0.276205 0.262824 0.249133 0.243735 0.00000 2.01206870e+00 -1.30190781e+00 -1.90402004e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1142 -3.3091 0.0000 6.0914 -78.8413 -85.8255 -96.7054 11.9111 0.0005 0.0010 8.2828 1.2986 -9.5814 11.9111 0.0005 0.0010 95.5365 47.5117 0.0150 53.0269 -3.1776 0.0015 31.0176 9.8749 0.0055 -0.0001 -1395.5919 -1690.2266 -251.2508 65.2799 0.0020 45.4859 -0.0096 -0.0062 -0.0208 -574.8235 -355.1257 -377.0365 -0.0053 -0.0033 20.3409 0 -868.8796437 2.584E-9 5.597E-4 6.1580539,0.9654574,-7.1235113,8.8555984,0.0003752,0.000774 C01 [X(C8H5Br1O2S1)] 2.0120687 -1.3019078 -0.000019 @ -0.000042113 -0.000311725 0.000001107 0.002407413 -0.000898590 -0.000006165 -0.000412940 0.000479284 0.001361409 -0.000411508 0.000475332 -0.001354768 -0.001757714 0.000128025 -0.000000555 0.000077239 0.000228335 0.000002943 -0.000841010 -0.000016348 0.000002448 0.000726336 -0.000318621 -0.000007300 0.000067477 0.000127098 -0.000001656 0.000071925 -0.000124774 0.000001730 0.000052135 0.000298472 0.000000658 -0.000003934 -0.000184217 0.000000107 -0.000107906 0.000177264 0.000000233 -0.000089793 0.000121867 0.000000480 0.000060005 -0.000165224 -0.000000191 0.000130686 0.000017381 0.000000140 0.000073702 -0.000033559 -0.000000621 240.0533999999999 AuxInfo=1/0/N:12,11,10,9,7,6,8,5,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:17BrSO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;s2;s5;s2;s1s6s7;s5;s6;s9;s10s11;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000097582 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H5BrO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.0533999999999 0 1 AuxInfo=1/0/N:12,11,10,9,7,6,8,5,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:17BrSO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;s2;s5;s2;s1s6s7;s5;s6;s9;s10s11;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4748.inp" -scrdir="/scratch/" chk=000097582-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 000097582 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.002421 0.000559 0.015436 0.004917 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.487080e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.9546795163 139 315 139 46 46 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.0533999999999 AuxInfo=1/0/N:12,11,10,9,7,6,8,5,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:17BrSO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;s2;s5;s2;s1s6s7;s5;s6;s9;s10s11;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.596482 0.000000 5.545395 1.628059 0.000000 5.545439 1.628073 2.804789 0.000000 4.250913 1.912628 2.929417 2.929383 0.000000 2.981684 2.732197 3.805694 3.805671 1.414550 0.000000 2.899419 1.921359 2.929669 2.929711 2.692862 2.431126 0.000000 1.948127 2.690642 3.761412 3.761460 2.429486 1.484022 1.350890 0.000000 5.460859 2.955931 3.652789 3.652704 1.392373 2.482644 4.075490 3.758778 0.000000 3.380469 4.082853 5.058290 5.058226 2.421880 1.411437 3.774229 2.604428 2.864111 0.000000 5.669324 4.232572 4.944550 4.944441 2.397927 2.836219 4.984082 4.309551 1.421032 2.464281 0.000000 4.795808 4.665612 5.515900 5.515803 2.766207 2.438757 4.858113 3.858594 2.459535 1.415464 1.413917 0.000000 3.237725 2.611462 3.342451 3.342515 3.746572 3.494914 1.087813 2.237965 5.111942 4.796098 6.067093 5.930994 0.000000 6.411879 3.158058 3.595110 3.595011 2.177796 3.472641 4.665090 4.605036 1.093848 3.957919 2.197082 3.456880 5.617289 0.000000 2.955566 4.902709 5.882255 5.882202 3.420460 2.175308 4.204535 2.883040 3.958481 1.094371 3.457148 2.188168 5.113235 5.052288 0.000000 6.736738 5.129557 5.716535 5.716410 3.395093 3.930619 6.040089 5.403298 2.179767 3.452524 1.094447 2.179133 7.116680 2.527879 4.357538 0.000000 5.406949 5.758726 6.579571 6.579468 3.860699 3.428133 5.858884 4.764854 3.447298 2.172198 2.173330 1.094508 6.914223 4.358506 2.511912 2.502351 0.000000 C8H5BrO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.0533999999999 AuxInfo=1/0/N:12,11,10,9,7,6,8,5,1,3,4,2/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:17BrSO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;s2;s2;s2;s5;s2;s1s6s7;s5;s6;s9;s10s11;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.8015737 0.4554613 0.3130731 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= 3655 NPrTT= 18206 LenC2= 3467 LenP2D= 12067. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 7.19D-04 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 138 138 138 138 138 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -868.390782016937 -866.713127649958 1.677654366979 -868.038109994499 -1.324982344541 -868.666539288637 -0.628429294138 -868.829886423559 -0.163347134921 -868.869435880442 -0.039549456884 -868.877825433914 -0.008389553472 -868.879274419896 -0.001448985982 -868.879646495554 -0.000372075657 -868.879668614241 -0.000022118687 -868.879672360576 -0.000003746335 -868.879672587654 -0.000000227078 -868.879672714880 -0.000000127226 -868.879672745617 -0.000000030737 -868.879672747475 -0.000000001858 -868.879672747665 -0.000000000190 -868.879672747675 -0.000000000010 -868.879672747686 -0.000000000011 -868.879672748 18 8.567995407954e+02 -3.493508202505e+03 1.039874309446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791684. IVT= 78439 IEndB= 78439 NGot= 939524096 MDV= 892104343 LenX= 892104343 LenY= 892084581 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523783 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48718635. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 7.92D-15 1.85D-09 XBig12= 4.53D+02 1.01D+01. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.92D-15 1.85D-09 XBig12= 2.46D+02 3.46D+00. 51 vectors produced by pass 2 Test12= 7.92D-15 1.85D-09 XBig12= 1.16D+00 2.42D-01. 51 vectors produced by pass 3 Test12= 7.92D-15 1.85D-09 XBig12= 2.55D-03 7.48D-03. 46 vectors produced by pass 4 Test12= 7.92D-15 1.85D-09 XBig12= 1.15D-06 1.28D-04. 11 vectors produced by pass 5 Test12= 7.92D-15 1.85D-09 XBig12= 1.07D-10 1.37D-06. 3 vectors produced by pass 6 Test12= 7.92D-15 1.85D-09 XBig12= 1.47D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 265 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.908 6.873 157.959 -0.003 0.000 68.407 375.402 46.816 348.436 -0.002 -0.003 179.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT619.900S 2017-06-27T12:51:42.000+02:00 -88.30649 -18.77391 -18.77391 -10.01490 -9.97796 -9.97759 -9.97148 -9.95887 -9.95532 -9.95290 -9.95104 -7.89854 -5.91804 -5.91699 -5.91548 -0.98016 -0.88467 -0.85209 -0.80823 -0.76782 -0.73044 -0.70805 -0.66021 -0.60520 -0.57515 -0.55541 -0.48670 -0.47674 -0.47380 -0.43823 -0.42936 -0.42304 -0.42021 -0.40263 -0.38410 -0.36813 -0.35546 -0.34380 -0.29155 -0.28568 -0.27815 -0.26052 -0.25789 -0.24770 -0.24128 -0.23883 -0.12757 -0.10733 -0.08749 -0.06593 -0.04204 -0.03404 -0.01424 0.02860 0.03327 0.03989 0.04143 0.07585 0.08594 0.09722 0.11208 0.11555 0.13347 0.16538 0.18132 0.19137 0.21083 0.23125 0.24595 0.24700 0.27217 0.28269 0.30057 0.31273 0.31490 0.32067 0.32789 0.33227 0.34637 0.35967 0.36226 0.36439 0.38332 0.40005 0.41104 0.41501 0.43679 0.44148 0.44819 0.45863 0.47272 0.49166 0.52154 0.53310 0.55599 0.57250 0.57925 0.62097 0.63762 0.65231 0.68499 0.69489 0.71277 0.71612 0.74154 0.76144 0.80143 0.86096 0.88195 0.89468 0.93562 0.94824 0.95873 1.00204 1.06196 1.08857 1.12697 1.16637 1.23539 1.26656 1.30820 1.41359 1.44994 5.04497 5.08127 5.12420 7.37317 7.91142 22.22598 22.43339 22.52081 22.53385 22.59924 22.64479 22.66102 22.74354 41.38871 41.41883 191.64723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S O O C C C C C C C C H H H H H 0.068950 0.824128 -0.516533 -0.516532 -0.196686 0.590370 -0.405761 -0.155940 -0.258773 -0.336013 -0.220012 -0.209403 0.300327 0.276183 0.262803 0.249148 0.243745 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br S O O C C C C C C C C 0.068950 0.824128 -0.516533 -0.516532 -0.196686 0.590370 -0.105434 -0.155940 0.017410 -0.073211 0.029136 0.034342 0.00000 1.14784694e+00 2.10384032e+00 -1.93321387e-05 1.70907607e+02 6.87301010e+00 1.57958987e+02 -2.68669089e-03 -2.43884802e-04 6.84074931e+01 -9.8186 -8.5094 -0.0014 -0.0004 0.0013 1.9986 69.3156 92.3164 115.9078 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 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 69.2808 92.2587 115.9016 141.5739 166.7970 228.8028 235.1792 305.0090 319.2943 401.2324 403.8812 448.2121 478.3781 508.8308 585.4857 587.0670 649.7089 702.5349 722.7575 755.8556 775.5072 812.0055 881.0187 884.0713 937.8139 958.6470 997.6179 1000.7266 1020.6196 1081.0044 1121.7164 1176.2657 1235.2436 1270.5891 1393.4684 1429.7020 1443.0347 1553.3982 1586.3463 1607.7064 3147.5005 3158.0019 3168.4927 3180.5756 3251.3388 12.6451 6.9213 5.2591 9.0409 11.2528 17.5241 4.3764 8.3405 10.3306 10.2949 3.1208 8.7322 4.0704 6.9755 7.6260 3.6729 6.7546 6.9899 2.8705 1.4891 1.3739 12.6465 1.3576 5.2991 18.5352 1.4007 5.6988 1.3504 2.1781 1.3992 1.4820 1.0736 2.8195 1.5263 6.2946 2.5969 2.3711 6.9531 7.6564 7.5655 1.0865 1.0903 1.0951 1.1007 1.1015 0.0358 0.0347 0.0416 0.1068 0.1845 0.5405 0.1426 0.4572 0.6205 0.9765 0.2999 1.0336 0.5488 1.0641 1.5402 0.7458 1.6799 2.0326 0.8835 0.5013 0.4868 4.9129 0.6209 2.4402 9.6046 0.7584 3.3417 0.7968 1.3368 0.9633 1.0987 0.8752 2.5347 1.4517 7.2013 3.1275 2.9091 9.8854 11.3520 11.5214 6.3416 6.4064 6.4777 6.5604 6.8608 1.6002 1.0441 0.8300 0.7129 5.9354 4.6906 4.0982 4.3626 31.3738 32.8233 7.2662 15.6044 5.2769 0.3752 4.8943 0.0077 1.5044 43.1560 22.1925 24.8601 77.5623 104.4451 3.0276 43.1564 95.8853 2.0426 0.3309 0.2196 0.9198 19.4290 2.3940 3.2216 82.2897 4.0180 0.8181 13.7224 3.5092 40.8600 17.4341 12.4890 1.4175 3.1507 1.9508 15.0085 21.4617 35 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 -0.05 0.47 -0.18 0.10 -0.47 0.18 0.10 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.37 0.00 0.00 -0.19 0.00 0.00 0.02 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 -0.40 0.00 0.00 0.08 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 -0.06 0.10 0.30 0.10 -0.10 -0.30 0.10 0.00 0.00 -0.21 0.00 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 0.00 0.23 0.00 0.00 0.01 0.00 0.00 0.26 0.00 0.00 -0.15 0.00 0.00 -0.36 0.00 0.00 0.41 0.00 0.00 0.02 0.00 0.00 0.47 0.00 0.00 0.05 0.00 0.00 -0.04 -0.07 0.16 -0.01 0.07 -0.16 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.22 0.00 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