Gaussian 09 GINC-KIMIK2034 CBGUSER 000289926 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.05059999999992 0 1 AuxInfo=1/0/N:9,7,10,8,4,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:14BrSN2C3C3C3C3C3C3C3HHHH/rB:;;;s2s3s4;s1s4;s4;s2s6;s7;s3s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5438.inp" -scrdir="/scratch/" chk=000289926.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000289926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 32 14 12 12 12 12 12 12 12 1 1 1 1 78.9183361 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 6 7 7 8 9 9 10 6 5 8 5 10 5 6 7 8 9 11 12 10 13 14 1.8884 1.7522 1.7555 1.3502 1.3546 1.4232 1.4504 1.4041 1.353 1.3919 1.0911 1.0802 1.4164 1.0886 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 6 2 2 3 1 1 4 4 4 9 2 2 6 7 7 10 3 3 9 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 10 6 7 7 3 4 4 4 8 8 9 11 11 6 12 12 10 13 13 9 14 14 92.1481 115.8593 111.2207 117.6532 131.1261 124.2223 110.6103 125.1674 121.2328 124.3625 114.4047 118.0762 120.4436 121.4802 111.6162 120.1774 128.2064 120.0125 120.5336 119.4539 123.2314 116.003 120.7656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 10 10 5 5 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 11 11 7 7 13 13 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 5 5 8 8 5 5 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 4 6 12 2 4 9 14 2 3 2 3 1 8 1 8 9 11 9 11 2 12 2 12 10 13 10 13 3 14 3 14 -179.9955 0.0186 -0.0173 -179.9924 -179.9887 -0.0049 0.007 -179.983 -0.0155 179.9988 179.985 -0.0007 -179.999 0.0027 0.0004 -179.9979 0.0045 179.9885 -179.9949 -0.0109 -179.9868 -0.0142 0.0114 179.984 -0.0026 -179.9974 -179.9864 0.0188 -0.0035 179.9861 179.9914 -0.0191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 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= 2556 NPrTT= 12609 LenC2= 2468 LenP2D= 8924. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 1.15D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01493 0.01665 0.01794 0.01945 0.01977 0.02022 0.02049 0.02054 0.02125 0.02239 0.02303 0.15305 0.16000 0.16003 0.16029 0.17223 0.19922 0.22154 0.23391 0.24849 0.24971 0.25434 0.27474 0.29602 0.34016 0.34691 0.34996 0.36130 0.37499 0.38834 0.42332 0.43826 0.45949 0.52458 0.53212 0.54612 RFO step: Lambda=-4.25138765D-05 EMin= 1.49277594D-02 1 2 3 0.00236415 0.00000628 0.00000000 0.00000611 0.00000328 0.00000328 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.67963 3.43003 3.40806 2.55094 2.57374 2.71479 2.74057 2.68143 2.60421 2.66224 2.06926 2.05743 2.68929 2.06743 2.06918 1.56013 2.02756 1.94434 2.04125 2.29759 2.13891 1.95231 2.19196 2.13735 2.14924 1.99659 2.06434 2.09793 2.12092 1.97140 2.07863 2.23315 2.09000 2.11095 2.08223 2.15125 2.02291 2.10902 -3.14154 0.00014 -0.00014 3.14154 -3.14149 0.00000 -0.00001 3.14159 -0.00010 3.14158 3.14151 0.00001 -3.14153 -0.00001 0.00004 3.14156 -0.00001 3.14157 -3.14158 0.00000 -3.14154 -0.00005 0.00011 -3.14158 0.00000 -3.14158 -3.14158 0.00003 0.00001 -3.14159 3.14159 -0.00001 -0.00028 0.00221 0.00117 -0.00222 0.00080 -0.00083 -0.00146 -0.00042 -0.00206 -0.00069 -0.00007 -0.00049 -0.00068 -0.00020 -0.00002 -0.00068 -0.00026 0.00038 -0.00027 -0.00012 -0.00023 -0.00056 0.00079 0.00003 -0.00100 0.00097 -0.00004 0.00004 -0.00001 -0.00011 -0.00020 0.00032 0.00008 -0.00020 0.00012 -0.00031 0.00008 0.00023 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 0.00000 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 -0.00042 0.01160 0.00690 -0.00243 0.00094 -0.00211 -0.00070 -0.00006 -0.00134 0.00083 0.00008 0.00122 -0.00069 0.00010 -0.00016 0.00083 -0.00109 0.00140 -0.00280 0.00140 -0.00071 -0.00320 0.00392 0.00067 -0.00630 0.00562 0.00075 -0.00133 0.00058 -0.00465 0.00170 0.00295 0.00038 -0.00021 -0.00017 -0.00116 0.00036 0.00080 0.00002 0.00010 -0.00011 -0.00007 0.00007 -0.00003 0.00000 -0.00001 -0.00008 0.00001 -0.00005 0.00004 0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00003 0.00005 0.00001 0.00009 0.00004 -0.00001 -0.00003 -0.00003 -0.00004 0.00002 0.00003 0.00004 0.00005 0.00082 0.00361 0.00186 -0.00364 0.00165 -0.00055 -0.00510 -0.00071 -0.00329 -0.00191 -0.00018 -0.00255 -0.00114 -0.00065 -0.00002 -0.00414 -0.00043 0.00064 0.00041 -0.00105 -0.00138 0.00085 0.00053 0.00068 -0.00018 -0.00050 -0.00073 0.00133 -0.00060 0.00316 -0.00350 0.00034 0.00066 -0.00159 0.00093 -0.00044 -0.00029 0.00073 -0.00016 -0.00049 0.00050 0.00021 -0.00033 0.00004 0.00001 0.00001 0.00036 0.00002 0.00027 -0.00007 -0.00015 0.00002 -0.00004 0.00014 0.00004 0.00006 -0.00008 -0.00006 -0.00023 0.00010 -0.00040 -0.00008 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00040 0.01521 0.00876 -0.00606 0.00259 -0.00266 -0.00580 -0.00077 -0.00462 -0.00108 -0.00009 -0.00133 -0.00183 -0.00055 -0.00018 -0.00332 -0.00152 0.00204 -0.00239 0.00035 -0.00210 -0.00236 0.00446 0.00135 -0.00648 0.00513 0.00002 0.00000 -0.00002 -0.00149 -0.00180 0.00329 0.00103 -0.00179 0.00076 -0.00160 0.00007 0.00153 -0.00014 -0.00038 0.00040 0.00014 -0.00026 0.00001 0.00001 0.00000 0.00029 0.00003 0.00022 -0.00003 -0.00012 0.00002 -0.00005 0.00010 0.00003 0.00006 -0.00005 -0.00002 -0.00017 0.00011 -0.00032 -0.00003 -0.00001 -0.00003 -0.00004 -0.00006 -0.00001 0.00000 0.00001 0.00002 3.68002 3.44524 3.41682 2.54488 2.57632 2.71213 2.73477 2.68066 2.59959 2.66116 2.06916 2.05610 2.68746 2.06688 2.06900 1.55681 2.02604 1.94638 2.03886 2.29794 2.13681 1.94995 2.19642 2.13870 2.14276 2.00172 2.06436 2.09793 2.12090 1.96992 2.07683 2.23644 2.09104 2.10916 2.08299 2.14965 2.02298 2.11055 3.14150 -0.00024 0.00025 -3.14150 3.14143 0.00002 0.00000 3.14158 0.00018 -3.14157 -3.14146 -0.00003 3.14153 0.00001 -0.00001 -3.14152 0.00002 -3.14155 3.14155 -0.00002 3.14147 0.00006 -0.00020 3.14157 -0.00001 3.14158 3.14157 -0.00004 0.00000 -3.14159 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002215 0.000591 0.008672 0.002366 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.204804e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 4 4 4 6 7 7 8 9 9 10 6 5 8 5 10 5 6 7 8 9 11 12 10 13 14 1.9472 1.8151 1.8035 1.3499 1.362 1.4366 1.4502 1.419 1.3781 1.4088 1.095 1.0887 1.4231 1.094 1.095 -DE/DX = -0.0003|-DE/DX = 0.0022|-DE/DX = 0.0012|-DE/DX = -0.0022|-DE/DX = 0.0008|-DE/DX = -0.0008|-DE/DX = -0.0015|-DE/DX = -0.0004|-DE/DX = -0.0021|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 5 5 5 5 6 2 2 3 1 1 4 4 4 9 2 2 6 7 7 10 3 3 9 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 8 10 6 7 7 3 4 4 4 8 8 9 11 11 6 12 12 10 13 13 9 14 14 89.3889 116.1707 111.4026 116.9552 131.6422 122.5504 111.8593 125.5902 122.4613 123.1425 114.3962 118.2777 120.2026 121.5197 112.953 119.0967 127.9503 119.7484 120.9487 119.3029 123.2577 115.9042 120.838 -DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002 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 8 8 5 5 10 10 5 5 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 4 4 11 11 7 7 13 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 5 5 8 8 5 5 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 4 6 12 2 4 9 14 2 3 2 3 1 8 1 8 9 11 9 11 2 12 2 12 10 13 10 13 3 14 3 180.0029 0.0079 -0.0082 -180.0028 180.0059 0.0002 -0.0006 179.9996 -0.0059 -180.0008 -180.0048 0.0003 180.0033 -0.0004 0.002 -180.0016 -0.0005 -180.0012 180.0008 0.0002 180.0029 -0.0031 0.0065 180.0006 0.0002 180.0008 180.0009 0.0015 0.0004 -179.9999 -180.0002 -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 0 210.05059999999992 AuxInfo=1/0/N:9,7,10,8,4,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:14BrSN2C3C3C3C3C3C3C3HHHH/rB:;;;s2s3s4;s1s4;s4;s2s6;s7;s3s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 4.424860 0.000000 5.364554 2.748518 0.000000 2.917262 2.617534 2.462108 0.000000 4.162170 1.752230 1.350169 1.423202 0.000000 1.888427 2.581124 3.668968 1.450439 2.371423 0.000000 3.399067 3.944760 2.855939 1.404067 2.419045 2.598862 0.000000 2.877667 1.755475 3.857907 2.357119 2.526380 1.352986 3.720891 0.000000 4.789030 4.462443 2.438084 2.397603 2.719902 3.803251 1.391930 4.721994 0.000000 5.585189 3.959970 1.354597 2.761269 2.292011 4.188030 2.432311 4.742951 1.416448 0.000000 3.045895 4.787992 3.947053 2.171274 3.420069 2.914864 1.091114 4.213372 2.171220 3.432618 0.000000 3.167579 2.480924 4.886691 3.402030 3.577348 2.192099 4.727095 1.080209 5.786238 5.817873 5.105163 0.000000 5.460190 5.551019 3.404174 3.395167 3.807310 4.735020 2.159182 5.747617 1.088577 2.169726 2.514768 6.797011 0.000000 6.669108 4.829093 2.083588 3.858154 3.274446 5.281167 3.429706 5.778656 2.190758 1.097007 4.348154 6.844350 2.512880 0.000000 1.4512489 0.5861265 0.4175055 -9.95050 -9.94543 -9.93857 -9.92836 -7.73600 -5.75793 -5.75275 -5.74693 -0.90104 -0.83853 -0.78108 -0.75510 -0.69734 -0.67299 -0.60093 -0.57237 -0.53310 -0.47688 -0.45776 -0.45063 -0.41872 -0.40295 -0.38267 -0.37162 -0.36010 -0.34143 -0.32709 -0.30333 -0.27490 -0.27180 -0.24289 -0.22563 -0.21667 -0.08800 -0.06049 -0.04838 -0.01691 0.00958 0.03370 0.04676 0.05119 0.05609 0.08408 0.10653 0.12800 0.13381 0.13766 0.18995 0.19470 0.20199 0.21975 0.25711 0.26002 0.26634 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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 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 N 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 1.21296 0.80015 1.21286 1.09434 1.36588 0.39202 0.29819 0.54080 0.01427 0.01567 0.01852 0.74105 1.22733 0.97783 1.00689 1.10051 0.81178 1.79024 1.79929 1.80726 0.21138 0.20967 0.20906 0.60389 0.72517 0.81795 0.25548 0.47820 0.83552 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-302.0219 -192.6043 0.0220 0.0388 -25.7695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.05059999999992 AuxInfo=1/0/N:9,7,10,8,4,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:14BrSN2C3C3C3C3C3C3C3HHHH/rB:;;;s2s3s4;s1s4;s4;s2s6;s7;s3s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 4.552827 0.000000 5.449706 2.784495 0.000000 2.987647 2.701881 2.478571 0.000000 4.242781 1.815095 1.349899 1.436605 0.000000 1.947175 2.662716 3.682805 1.450248 2.384874 0.000000 3.487217 4.036379 2.870294 1.418952 2.434198 2.617520 0.000000 2.936791 1.803467 3.874540 2.377676 2.545041 1.378087 3.759865 0.000000 4.893869 4.547111 2.450728 2.427384 2.737860 3.834806 1.408799 4.768009 0.000000 5.684705 4.017917 1.361963 2.787195 2.301936 4.212638 2.449404 4.775396 1.423114 0.000000 3.130696 4.886964 3.965297 2.185343 3.439293 2.936677 1.095004 4.258231 2.190138 3.453507 0.000000 3.206496 2.519428 4.913398 3.428421 3.606263 2.220338 4.772248 1.088746 5.840115 5.859217 5.155485 0.000000 5.574544 5.640972 3.420522 3.431584 3.830433 4.775571 2.183322 5.802521 1.094036 2.178573 2.543893 6.860002 0.000000 6.768051 4.870813 2.087316 3.881930 3.279786 5.303079 3.446838 5.805324 2.195850 1.094962 4.370367 6.879886 2.519894 0.000000 1.4025029 0.5624574 0.4014575 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= 116 116 116 116 116 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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= 2556 NPrTT= 12609 LenC2= 2464 LenP2D= 8880. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 1.23D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 116 116 116 116 116 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -734.645958287671 -734.663955769445 -0.017997481774 -734.779400643020 -0.115444873575 -734.780520749769 -0.001120106749 -734.798079459666 -0.017558709897 -734.799138673946 -0.001059214279 -734.799208198791 -0.000069524846 -734.799217760189 -0.000009561398 -734.799218713357 -0.000000953168 -734.799218778655 -0.000000065298 -734.799218780592 -0.000000001937 -734.799218780827 -0.000000000236 -734.799218780835 -0.000000000008 -734.799218780829 0.000000000006 -734.799218781 14 7.237480003541e+02 -2.773245219167e+03 7.896825253431e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24840287. IVT= 61049 IEndB= 61049 NGot= 939524096 MDV= 915633892 LenX= 915633892 LenY= 915619762 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.73885898e-02 6.89269738e-01 -2.20345420e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 7 6 6 6 6 6 6 6 1 1 1 1 0.015091502 0.016625067 -0.000002626 -0.000122683 -0.047032579 0.000021842 0.000765930 -0.007199333 0.000011397 0.011253013 0.000400105 0.000009704 -0.012980689 0.015492023 -0.000030143 -0.017798512 0.014576856 0.000005126 0.004852910 0.008090211 0.000018262 0.011775825 -0.005443160 -0.000024862 -0.009718881 0.003347465 -0.000009177 -0.006749793 -0.001031288 0.000010968 0.001069209 0.002322090 -0.000011724 0.004200870 -0.002540095 0.000006497 -0.002858388 0.002388571 0.000006039 0.001219688 0.000004066 -0.000011301 0.047032579 0.010105152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.805039586218 -734.805159780397 -0.000120194178 -734.805136297054 0.000023483343 -734.805193462378 -0.000057165324 -734.805195946381 -0.000002484002 -734.805196005169 -0.000000058789 -734.805196043810 -0.000000038641 -734.805196044256 -0.000000000446 -734.805196045225 -0.000000000970 -734.805196045244 -0.000000000019 -734.805196045251 -0.000000000006 -734.805196045 11 7.232882506912e+02 -2.757448023732e+03 7.820787600716e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24839705. IVT= 61049 IEndB= 61049 NGot= 939524096 MDV= 915633892 LenX= 915633892 LenY= 915619762 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= 6903 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 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 -88.135001 -14.024188 -9.984663 -9.979352 -9.956940 -9.955710 -9.952049 -9.943488 -9.933137 -7.736306 -5.758375 -5.753898 -5.747221 -0.897010 -0.824557 -0.768485 -0.751531 -0.694530 -0.670052 -0.597934 -0.572029 -0.530837 -0.473444 -0.457501 -0.445192 -0.412745 -0.397132 -0.382323 -0.370099 -0.359201 -0.336467 -0.331163 -0.298647 -0.273758 -0.271529 -0.242782 -0.228513 -0.217440 -0.091858 -0.067390 -0.066161 -0.021371 -0.009587 0.030169 0.043999 0.047338 0.049997 0.078236 0.104234 0.124843 0.129597 0.134490 0.187858 0.190953 0.196007 0.215338 0.256942 0.258854 0.261896 0.267624 0.297679 0.318499 0.320767 0.333174 0.336084 0.342925 0.349743 0.368922 0.379796 0.386848 0.394064 0.418805 0.422799 0.435318 0.450102 0.452890 0.455707 0.463389 0.480748 0.546942 0.551914 0.566023 0.584959 0.606557 0.626233 0.633335 0.660429 0.675669 0.731913 0.756459 0.838636 0.882326 0.885392 0.925667 0.934362 0.989270 1.048060 1.098475 1.119188 1.201384 1.224273 1.366829 1.450094 5.072598 5.096072 5.210011 7.393977 7.926627 22.279885 22.441460 22.524028 22.571788 22.605866 22.669711 22.720323 31.514311 191.671689 121.095912 22.046046 15.953336 15.956625 15.954619 15.956026 15.953371 15.955069 15.955486 18.392334 17.454318 17.459935 17.471275 1.831764 1.582903 1.125909 1.513841 1.798771 1.840335 1.595659 1.758197 1.386964 1.363020 1.337531 1.465728 1.349105 1.052003 1.392348 1.395009 1.528787 1.095197 1.887316 1.248954 1.011847 0.784678 1.358892 1.895457 1.439555 1.568938 1.633542 1.671009 1.602289 1.919039 1.250541 1.293492 0.217033 0.625156 1.890219 1.262137 1.261798 1.285949 1.269476 1.296609 1.176451 1.272276 1.289081 1.287369 1.288891 1.440739 1.576930 1.375545 1.365886 1.747136 1.541500 1.390132 1.829796 1.579157 2.390327 1.466381 2.132566 2.269903 1.530438 2.574308 1.872324 1.931498 1.338686 1.207345 1.934256 2.162592 2.241286 3.025556 2.639468 2.842029 2.267470 2.529685 2.048174 2.333308 2.554079 2.049349 1.828771 2.807343 2.556370 2.898871 3.042851 2.803377 2.910914 2.872155 3.053069 2.751970 2.622473 2.770021 3.128896 3.772657 13.837614 13.885824 13.861505 28.902704 4.362329 57.402544 57.400328 57.405305 57.402081 57.400185 57.389925 57.380450 80.068182 495.269997 7.232882506912D+02 PT235.800S 2018-04-13T00:14:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br S N C C C C C C C H H H H 0.034342 0.391506 0.068088 0.642199 -0.604460 -0.203761 -0.275354 -0.563180 -0.166336 -0.366325 0.264437 0.292527 0.237645 0.248670 0.00000 -9.95571 -9.95205 -9.94349 -9.93314 -7.73631 -5.75837 -5.75390 -5.74722 -0.89701 -0.82456 -0.76849 -0.75153 -0.69453 -0.67005 -0.59793 -0.57203 -0.53084 -0.47344 -0.45750 -0.44519 -0.41275 -0.39713 -0.38232 -0.37010 -0.35920 -0.33647 -0.33116 -0.29865 -0.27376 -0.27153 -0.24278 -0.22851 -0.21744 -0.09186 -0.06739 -0.06616 -0.02137 -0.00959 0.03017 0.04400 0.04734 0.05000 0.07824 0.10423 0.12484 0.12960 0.13449 0.18786 0.19095 0.19601 0.21534 0.25694 0.25885 0.26190 0.26762 0.29768 0.31850 0.32077 0.33317 0.33608 0.34292 0.34974 0.36892 0.37980 0.38685 0.39406 0.41880 0.42280 0.43532 0.45010 0.45289 0.45571 0.46339 0.48075 0.54694 0.55191 0.56602 0.58496 0.60656 0.62623 0.63334 0.66043 0.67567 0.73191 0.75646 0.83864 0.88233 0.88539 0.92567 0.93436 0.98927 1.04806 1.09848 1.11919 1.20138 1.22427 1.36683 1.45009 5.07260 5.09607 5.21001 7.39398 7.92663 22.27989 22.44146 22.52403 22.57179 22.60587 22.66971 22.72032 31.51431 191.67169 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 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 -88.13500 -14.02419 -9.98466 -9.97935 -9.95694 -9.95571 -9.95205 -9.94349 -9.93314 -7.73631 -5.75837 -5.75390 -5.74722 -0.89701 -0.82456 -0.76849 -0.75153 -0.69453 -0.67005 -0.59793 -0.57203 -0.53084 -0.47344 -0.45750 -0.44519 -0.41275 -0.39713 -0.38232 -0.37010 -0.35920 -0.33647 -0.33116 -0.29865 -0.27376 -0.27153 -0.24278 -0.22851 -0.21744 -0.09186 -0.06739 -0.06616 -0.02137 -0.00959 0.03017 0.04400 0.04734 0.05000 0.07824 0.10423 0.12484 0.12960 0.13449 0.18786 0.19095 0.19601 0.21534 0.25694 0.25885 0.26190 0.26762 0.29768 0.31850 0.32077 0.33317 0.33608 0.34292 0.34974 0.36892 0.37980 0.38685 0.39406 0.41880 0.42280 0.43532 0.45010 0.45289 0.45571 0.46339 0.48075 0.54694 0.55191 0.56602 0.58496 0.60656 0.62623 0.63334 0.66043 0.67567 0.73191 0.75646 0.83864 0.88233 0.88539 0.92567 0.93436 0.98927 1.04806 1.09848 1.11919 1.20138 1.22427 1.36683 1.45009 5.07260 5.09607 5.21001 7.39398 7.92663 22.27989 22.44146 22.52403 22.57179 22.60587 22.66971 22.72032 31.51431 191.67169 -0.00003 0.00001 -0.00020 0.00030 -0.00016 -0.00012 -0.00023 -0.00012 -0.00027 -0.00023 -0.00006 -0.00002 0.00000 0.01742 0.17856 0.44047 -0.24913 -0.00012 0.24481 -0.04144 -0.01832 -0.11065 -0.08711 -0.04774 -0.05318 -0.09926 -0.00001 -0.00708 -0.05811 0.02883 -0.00001 -0.02010 0.00000 0.00000 0.00196 0.00000 -0.00869 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0.09691 -0.00002 0.81038 -0.26709 -0.65628 -0.48256 0.35703 -0.70894 0.77919 -0.05754 0.00001 0.14854 0.07244 0.21634 0.00003 -0.00066 -1.55038 1.32675 -0.00096 1.23972 -0.14133 0.76402 -0.00006 -0.34497 0.08720 -0.00028 0.37715 -2.04784 0.89697 0.00026 -0.00009 1.07865 0.89015 2.50536 -0.50991 -0.00068 1.81993 0.22546 0.51848 -0.00001 1.14483 -0.58664 -1.42886 0.54419 -0.06228 0.00872 -0.52028 0.18708 -1.29653 -0.03263 0.16247 2.45318 -2.14445 -1.05806 -0.64240 3.22347 2.03406 -0.00001 0.02743 -0.03383 -0.15532 -0.41449 -0.02068 -0.04762 -0.06922 -0.08552 0.08620 -0.00648 0.09564 0.03398 -0.01537 -0.00002 -0.00024 -0.00020 -0.00013 -0.00013 -0.00027 -0.00018 0.00002 -0.00035 -0.00027 0.00001 0.00001 0.00000 0.02626 -0.01864 0.01556 0.00368 -0.06353 -0.02645 -0.09003 -0.05032 0.00797 0.05527 -0.17323 0.06314 -0.00780 0.00000 -0.08603 -0.03734 -0.17413 0.00000 -0.06091 0.00000 0.00000 -0.01146 0.00001 0.08732 0.00000 0.00000 -0.01007 0.00000 0.00000 -0.01507 0.01803 -0.02639 0.00000 0.01722 0.00000 0.01699 -0.05804 -0.07935 0.00039 0.06246 0.00677 0.04816 0.10065 -0.00004 -0.05674 0.10671 0.01752 0.00000 0.00005 0.11577 0.03447 0.00000 -0.04217 -0.03769 -0.00917 0.00000 -0.00280 0.00328 -0.00001 -0.00069 0.03959 0.12485 -0.00003 -0.00004 -0.08994 0.11190 0.01217 0.08372 -0.00002 -0.00722 0.13247 0.06966 -0.00003 -0.03681 0.02396 -0.08898 -0.01061 0.19543 0.17365 -0.00181 -0.04030 -0.08893 0.09098 0.04581 -0.57705 0.57329 -1.00700 -0.38630 0.49526 0.54719 0.00000 -0.00294 0.00144 0.03009 0.03420 0.02170 0.01414 0.01121 -0.00640 0.00155 0.00558 0.00661 0.01209 0.00431 0.00021 0.00127 0.00172 0.00069 0.00063 0.00145 -0.00040 -0.00039 0.00162 0.00290 0.00047 -0.00062 0.00000 0.00231 0.00381 -0.00248 0.00642 0.00623 0.00795 -0.01098 0.01384 0.00317 0.00132 -0.09063 0.03196 0.00324 0.00001 -0.06996 -0.01731 -0.13309 0.00001 -0.05105 -0.00001 -0.00001 -0.02008 0.00002 0.14366 0.00000 0.00000 -0.01945 0.00001 0.00002 0.04204 0.00188 -0.14459 0.00000 0.04750 -0.00002 0.49458 -0.59146 -0.49586 -0.36848 0.36071 0.20049 0.20152 1.25853 -0.00030 -0.59339 0.82687 -0.26209 -0.00002 0.00079 1.94902 -0.18123 0.00024 -0.47195 -0.26225 -0.61923 -0.00004 0.72535 0.38492 -0.00026 0.54483 0.67341 0.21829 -0.00003 0.00012 -0.91258 0.98753 -1.68137 1.85860 -0.00002 -0.42842 2.59407 0.30586 -0.00017 -0.81364 0.60576 -1.08152 0.25738 -1.07900 -0.50292 -0.57466 -0.12757 0.14050 -0.37486 0.75401 1.58961 -1.57579 3.20419 1.46209 -1.25839 -1.92704 -0.00001 0.07215 -0.07644 -0.24726 -0.11610 -0.07750 -0.06185 -0.06864 0.03074 -0.05012 -0.04983 0.01018 -0.06947 -0.04591 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 N 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 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 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 N 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 1.21482 0.79330 1.19449 1.09662 1.36616 0.39242 0.31709 0.54903 0.01491 0.01614 0.01917 0.74109 1.22727 0.97863 1.00652 1.10330 0.83234 1.78963 1.79746 1.80754 0.21169 0.21024 0.20928 0.59244 0.69730 0.81748 0.29129 0.48672 0.85532 1.15973 0.83035 0.88645 0.74820 0.96148 1.12897 0.84012 -0.09014 0.19979 0.27478 1.17432 0.81395 0.75651 0.37029 0.89961 0.91341 0.80778 -0.28603 -0.30990 0.20307 1.17435 0.81394 0.73841 0.73109 0.88787 0.86397 0.82403 0.14229 0.14079 0.26244 1.17445 0.81399 0.73610 0.69085 0.85481 0.83796 0.85719 0.00319 -0.04242 0.26801 1.17441 0.81405 0.75814 0.53293 0.92521 0.94064 0.73798 0.03836 0.13548 0.22314 1.17441 0.81410 0.74966 0.70688 0.91914 0.86665 0.81281 0.19004 0.03037 0.27836 1.17440 0.81417 0.75716 0.50292 0.92287 0.92992 0.76039 -0.01615 0.06713 0.24917 1.17443 0.81418 0.76958 0.49983 0.94808 0.87364 0.75485 0.16215 0.14201 0.22188 0.51073 0.22622 0.50459 0.21204 0.51249 0.25214 0.51521 0.23536 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br S N C C C C C C C H H H H 0.025842 0.344436 0.060261 0.656984 -0.579182 -0.194152 -0.280356 -0.542422 -0.161980 -0.360641 0.263047 0.283365 0.235366 0.249433 0.00000 -4.60654649e-02 6.70111273e-01 -1.45060986e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1171 1.7033 -0.0004 1.7073 -67.8663 -71.9965 -77.5966 -8.4342 0.0001 0.0002 4.6202 0.4900 -5.1101 -8.4342 0.0001 0.0002 -102.1951 17.1505 0.0614 -22.5124 1.9851 0.0192 -31.9298 -1.7501 0.0134 -0.0004 -1530.2480 -1007.9604 -94.2850 -140.7209 0.1297 -105.7675 0.0702 0.1534 0.0847 -416.3693 -312.4776 -200.5441 0.0264 0.0447 -27.4261 0 -734.805196 4.509E-9 0.001252 3.43499,0.3642782,-3.7992681,-6.2706191,0.0001071,0.0001773 C01 [X(C7H4Br1N1S1)] -0.0460655 0.6701113 -0.0001451 @ 0.000040189 -0.000394677 0.000000004 0.000610383 -0.002690987 0.000010130 0.002751501 -0.000836045 -0.000002640 0.001508180 -0.000721384 0.000002916 -0.003875351 0.003031368 -0.000008698 -0.001750869 -0.001845017 0.000006399 -0.000420330 -0.000280954 0.000001326 0.001528541 0.003255596 -0.000010083 0.000354602 -0.000665942 -0.000000923 -0.000420209 0.001405119 0.000001679 -0.000052557 -0.000051394 -0.000000688 -0.000546245 -0.000070801 -0.000000102 0.000245434 -0.000064590 0.000000332 0.000026732 -0.000070292 0.000000347 210.05059999999992 AuxInfo=1/0/N:9,7,10,8,4,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:14BrSN2C3C3C3C3C3C3C3HHHH/rB:;;;s2s3s4;s1s4;s4;s2s6;s7;s3s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000289926 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C7H4BrNS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.05059999999992 0 1 AuxInfo=1/0/N:9,7,10,8,4,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:14BrSN2C3C3C3C3C3C3C3HHHH/rB:;;;s2s3s4;s1s4;s4;s2s6;s7;s3s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5725.inp" -scrdir="/scratch/" chk=000289926-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 000289926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 79 32 14 12 12 12 12 12 12 12 1 1 1 1 78.9183361 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 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 (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| 0.003876 0.001253 0.008146 0.003121 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.504264e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 517.2758125367 117 263 117 38 38 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.05059999999992 AuxInfo=1/0/N:9,7,10,8,4,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:14BrSN2C3C3C3C3C3C3C3HHHH/rB:;;;s2s3s4;s1s4;s4;s2s6;s7;s3s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 4.552828 0.000000 5.449706 2.784494 0.000000 2.987648 2.701881 2.478571 0.000000 4.242782 1.815095 1.349899 1.436605 0.000000 1.947175 2.662717 3.682805 1.450249 2.384874 0.000000 3.487217 4.036379 2.870295 1.418952 2.434198 2.617520 0.000000 2.936791 1.803467 3.874540 2.377675 2.545041 1.378087 3.759864 0.000000 4.893869 4.547110 2.450729 2.427384 2.737860 3.834806 1.408799 4.768008 0.000000 5.684705 4.017917 1.361963 2.787194 2.301936 4.212638 2.449404 4.775395 1.423114 0.000000 3.130696 4.886964 3.965297 2.185342 3.439293 2.936677 1.095003 4.258230 2.190138 3.453507 0.000000 3.206496 2.519428 4.913398 3.428421 3.606263 2.220338 4.772248 1.088746 5.840115 5.859217 5.155485 0.000000 5.574545 5.640971 3.420522 3.431584 3.830433 4.775572 2.183322 5.802521 1.094036 2.178573 2.543893 6.860002 0.000000 6.768051 4.870812 2.087316 3.881929 3.279786 5.303079 3.446837 5.805323 2.195850 1.094962 4.370367 6.879886 2.519893 0.000000 C7H4BrNS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.05059999999992 AuxInfo=1/0/N:9,7,10,8,4,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:14BrSN2C3C3C3C3C3C3C3HHHH/rB:;;;s2s3s4;s1s4;s4;s2s6;s7;s3s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 1.4025031 0.5624573 0.4014575 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= 2556 NPrTT= 12609 LenC2= 2464 LenP2D= 8880. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 117 RedAO= T EigKep= 1.23D-03 NBF= 117 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 117 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= 116 116 116 116 116 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -734.659588169917 -734.666676364175 -0.007088194258 -734.786121802105 -0.119445437930 -734.785815189480 0.000306612625 -734.803944783577 -0.018129594097 -734.805092132813 -0.001147349236 -734.805164798935 -0.000072666121 -734.805176596085 -0.000011797150 -734.805177131903 -0.000000535818 -734.805177287382 -0.000000155479 -734.805177288945 -0.000000001563 -734.805177289309 -0.000000000364 -734.805177289326 -0.000000000016 -734.805177289334 -0.000000000008 -734.805177289 14 7.232884057863e+02 -2.757448440503e+03 7.820790448906e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24839893. IVT= 61237 IEndB= 61237 NGot= 939524096 MDV= 915633704 LenX= 915633704 LenY= 915619574 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523835 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24827109. 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= 6903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 43 vectors produced by pass 0 Test12= 6.67D-15 2.22D-09 XBig12= 3.99D+02 1.29D+01. AX will form 43 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.67D-15 2.22D-09 XBig12= 9.83D+01 1.69D+00. 42 vectors produced by pass 2 Test12= 6.67D-15 2.22D-09 XBig12= 1.24D+00 2.56D-01. 42 vectors produced by pass 3 Test12= 6.67D-15 2.22D-09 XBig12= 2.64D-03 7.95D-03. 40 vectors produced by pass 4 Test12= 6.67D-15 2.22D-09 XBig12= 8.27D-07 1.30D-04. 10 vectors produced by pass 5 Test12= 6.67D-15 2.22D-09 XBig12= 7.05D-11 1.20D-06. 2 vectors produced by pass 6 Test12= 6.67D-15 2.22D-09 XBig12= 5.61D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 221 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.309 -6.719 134.958 0.002 0.001 40.092 305.353 -4.029 316.687 0.000 0.003 57.510 (Enter /mnt/data/applications/G09/g09/l716.exe) PT362.100S 2018-04-13T00:16:11.000+02:00 -88.13499 -14.02418 -9.98466 -9.97935 -9.95694 -9.95570 -9.95204 -9.94348 -9.93313 -7.73630 -5.75836 -5.75389 -5.74721 -0.89700 -0.82455 -0.76849 -0.75153 -0.69453 -0.67005 -0.59793 -0.57203 -0.53083 -0.47344 -0.45749 -0.44519 -0.41274 -0.39713 -0.38232 -0.37010 -0.35920 -0.33647 -0.33116 -0.29865 -0.27376 -0.27153 -0.24278 -0.22851 -0.21744 -0.09186 -0.06739 -0.06616 -0.02137 -0.00958 0.03016 0.04400 0.04723 0.04997 0.07824 0.10423 0.12484 0.12960 0.13449 0.18786 0.19094 0.19601 0.21533 0.25688 0.25884 0.26190 0.26762 0.29770 0.31851 0.32077 0.33319 0.33608 0.34292 0.34973 0.36892 0.37979 0.38685 0.39405 0.41881 0.42281 0.43533 0.45008 0.45290 0.45570 0.46336 0.48077 0.54695 0.55193 0.56602 0.58497 0.60660 0.62625 0.63335 0.66060 0.67568 0.73192 0.75645 0.83863 0.88235 0.88539 0.92567 0.93436 0.98928 1.04797 1.09851 1.11919 1.20139 1.22428 1.36684 1.45007 5.07262 5.09609 5.21009 7.39398 7.92670 22.27989 22.44147 22.52403 22.57179 22.60587 22.66971 22.72033 31.51432 191.67170 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br S N C C C C C C C H H H H 0.025871 0.344385 0.060354 0.657045 -0.579229 -0.194219 -0.280470 -0.542369 -0.161911 -0.360704 0.263068 0.283356 0.235380 0.249442 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br S N C C C C C C C 0.025871 0.344385 0.060354 0.657045 -0.579229 -0.194219 -0.017402 -0.259013 0.073469 -0.111262 0.00000 -2.52526759e-01 -6.22264609e-01 -5.88221799e-05 1.51309492e+02 -6.71912137e+00 1.34957811e+02 1.89793185e-03 1.14408216e-03 4.00920146e+01 -8.8593 -1.2520 -0.0004 0.0013 0.0025 8.0050 116.5654 140.8600 199.4647 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 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 116.5572 140.8558 199.4624 230.8487 275.1097 378.7634 426.9993 475.3365 482.7181 534.5116 600.0191 671.3391 732.1442 751.2526 762.5443 777.8648 819.8291 898.4662 933.4211 984.8626 1033.4336 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