Gaussian 09 GINC-KIMIK2125 CBGUSER 000078319 EM64L-G09RevD.01 11-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 128.1506 0 1 AuxInfo=1/0/N:8,9,6,7,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:17SCC3CC3C3C3C3C3HHHHHHHH/rB:;s2;s1s2;s1s3;s3;s5;s6;s7s8;s2;s2;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16502.inp" -scrdir="/scratch/" chk=000078319.chk nprocshared=8 mem=31GB #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 000078319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 4 5 3 4 10 11 5 6 12 13 7 8 14 9 15 9 16 17 1.8186 1.7703 1.5009 1.5317 1.0966 1.095 1.3982 1.3897 1.0937 1.0956 1.3873 1.3964 1.0855 1.3959 1.0854 1.401 1.0866 1.0865 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 4 3 3 3 4 4 10 2 2 5 1 1 1 2 2 12 1 1 3 3 3 8 5 5 9 6 6 9 7 7 8 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 4 10 11 10 11 11 5 6 6 2 12 13 12 13 13 3 7 7 8 14 14 9 15 15 9 16 16 8 17 17 91.9081 106.7846 109.1452 111.649 110.4504 110.3748 108.4347 114.4286 125.2193 120.2538 106.6917 111.5816 108.0008 111.9075 110.2307 108.3621 111.8588 126.922 121.2192 118.9645 120.8897 120.1453 118.587 121.3626 120.0502 120.4804 119.8088 119.7094 120.4895 119.8197 119.6905 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 D40 D41 D42 D43 D44 5 5 5 4 4 4 4 10 10 11 11 3 3 3 10 10 10 11 11 11 2 2 6 6 2 2 5 5 1 1 3 3 3 3 14 14 5 5 15 15 6 6 16 16 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 2 12 13 3 7 5 6 5 6 5 6 1 12 13 1 12 13 1 12 13 1 7 1 7 8 14 8 14 9 15 9 15 9 16 9 16 8 17 8 17 7 17 7 17 -24.8614 -147.3748 93.6299 13.3382 -166.6249 -21.5309 162.0844 97.877 -78.5077 -142.2594 41.3559 29.548 151.8567 -87.4747 -89.0117 33.297 153.9655 151.0867 -86.6046 34.064 2.9032 -177.1314 179.4842 -0.5504 177.0835 -2.6469 0.8944 -178.836 179.8979 0.0352 -0.062 -179.9247 -0.6451 179.7784 179.0874 -0.4891 0.3137 -179.8712 -179.8217 -0.0066 0.0405 -179.7749 179.6174 -0.198 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= 2775 NPrTT= 13742 LenC2= 2687 LenP2D= 9687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 7.61D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00420 0.01340 0.01493 0.01916 0.02100 0.02122 0.02127 0.02180 0.02189 0.02198 0.03957 0.04479 0.05147 0.06045 0.08641 0.09183 0.10668 0.11357 0.15763 0.15999 0.16006 0.16019 0.17746 0.21519 0.21992 0.22715 0.23681 0.24207 0.26081 0.28421 0.31965 0.34079 0.34167 0.34309 0.34608 0.35205 0.35263 0.35332 0.35640 0.40571 0.42655 0.45458 0.46403 0.47202 0.52158 RFO step: Lambda=-3.07020065D-07. 1 2 3 0.00130146 0.00000114 0.00000000 0.00000161 0.00000128 0.00000128 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 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 D40 D41 D42 D43 D44 3.61301 3.46910 2.87865 2.92186 2.09574 2.08886 2.68325 2.66306 2.07924 2.08277 2.66175 2.67822 2.07222 2.67756 2.06877 2.67253 2.06983 2.07074 1.55832 1.87521 1.90458 1.96258 1.91311 1.93182 1.87636 1.98836 2.21264 2.08068 1.85077 1.88144 1.86921 1.98102 1.95131 1.92383 1.97164 2.18927 2.12225 2.09355 2.09239 2.09724 2.06920 2.11151 2.10244 2.09605 2.09268 2.09445 2.10461 2.08409 2.09445 -0.47483 -2.60204 1.61122 0.25365 -2.89630 -0.42445 2.77703 1.64852 -1.43318 -2.55434 0.64714 0.57760 2.63982 -1.45381 -1.48989 0.57233 2.76190 2.72651 -1.49446 0.69510 0.05375 -3.07984 3.14039 0.00679 3.07673 -0.06344 -0.00214 3.14088 -3.13669 0.01489 -0.00413 -3.13574 -0.00498 3.13432 3.13518 -0.00870 -0.00315 -3.13457 3.12851 -0.00291 0.00770 3.13906 -3.13160 -0.00024 -0.00001 -0.00026 0.00000 -0.00006 0.00004 -0.00004 0.00006 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00005 -0.00002 0.00007 -0.00002 0.00002 -0.00002 0.00002 0.00003 -0.00004 0.00004 0.00005 -0.00008 -0.00003 0.00004 -0.00001 0.00005 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00089 -0.00023 -0.00062 0.00001 -0.00018 -0.00007 -0.00004 -0.00019 0.00004 -0.00016 -0.00009 -0.00015 -0.00013 -0.00007 -0.00001 -0.00004 -0.00010 0.00010 -0.00006 -0.00033 0.00008 -0.00035 0.00061 0.00002 0.00001 -0.00017 0.00018 -0.00031 0.00065 -0.00060 0.00037 0.00011 -0.00027 -0.00014 0.00025 -0.00011 -0.00023 0.00032 -0.00009 0.00010 0.00013 -0.00023 0.00016 0.00003 -0.00019 -0.00011 0.00026 -0.00015 -0.00043 -0.00104 -0.00076 0.00008 0.00038 -0.00066 -0.00104 -0.00129 -0.00166 -0.00143 -0.00181 0.00056 0.00136 0.00140 0.00118 0.00198 0.00202 0.00099 0.00179 0.00184 0.00026 -0.00003 0.00059 0.00030 0.00022 0.00037 -0.00017 -0.00001 -0.00045 -0.00081 -0.00013 -0.00049 -0.00014 -0.00009 -0.00029 -0.00024 -0.00018 0.00014 0.00018 0.00050 0.00031 0.00000 0.00026 -0.00005 0.00010 -0.00034 0.00013 0.00007 0.00017 0.00002 0.00020 0.00002 0.00009 0.00010 0.00010 0.00009 0.00004 0.00011 0.00009 0.00008 0.00007 0.00003 -0.00019 -0.00017 -0.00006 0.00006 -0.00003 0.00025 -0.00005 -0.00042 0.00016 0.00025 -0.00019 -0.00028 0.00004 0.00016 0.00032 -0.00009 0.00027 0.00006 -0.00033 -0.00001 0.00003 -0.00001 0.00013 -0.00006 -0.00007 -0.00013 0.00013 0.00000 0.00009 0.00002 -0.00011 -0.00074 -0.00067 -0.00044 0.00018 0.00049 -0.00106 -0.00079 -0.00122 -0.00096 -0.00129 -0.00102 0.00115 0.00077 0.00104 0.00133 0.00095 0.00122 0.00126 0.00089 0.00115 0.00048 0.00018 0.00024 -0.00006 -0.00015 -0.00009 0.00014 0.00020 -0.00058 -0.00033 -0.00024 0.00001 0.00008 -0.00007 0.00001 -0.00013 0.00046 0.00002 0.00021 -0.00023 -0.00038 0.00006 -0.00024 0.00021 0.00027 -0.00123 -0.00010 -0.00055 0.00017 -0.00016 0.00013 -0.00002 -0.00010 0.00014 -0.00006 0.00000 -0.00010 -0.00002 0.00002 0.00006 0.00004 -0.00006 -0.00008 -0.00023 -0.00039 0.00013 -0.00038 0.00086 -0.00003 -0.00041 -0.00001 0.00043 -0.00050 0.00037 -0.00056 0.00053 0.00043 -0.00035 0.00013 0.00030 -0.00043 -0.00024 0.00034 -0.00010 0.00023 0.00008 -0.00030 0.00003 0.00016 -0.00019 -0.00002 0.00028 -0.00026 -0.00117 -0.00172 -0.00120 0.00026 0.00087 -0.00171 -0.00183 -0.00250 -0.00262 -0.00272 -0.00283 0.00171 0.00213 0.00244 0.00251 0.00293 0.00324 0.00226 0.00268 0.00299 0.00074 0.00016 0.00084 0.00025 0.00007 0.00028 -0.00003 0.00019 -0.00103 -0.00114 -0.00037 -0.00048 -0.00006 -0.00015 -0.00028 -0.00037 0.00028 0.00015 0.00039 0.00026 -0.00007 0.00006 0.00002 0.00015 3.61328 3.46787 2.87856 2.92131 2.09591 2.08870 2.68338 2.66304 2.07915 2.08291 2.66169 2.67822 2.07212 2.67754 2.06879 2.67259 2.06986 2.07068 1.55824 1.87498 1.90419 1.96272 1.91273 1.93268 1.87633 1.98795 2.21263 2.08111 1.85027 1.88181 1.86865 1.98156 1.95174 1.92348 1.97177 2.18957 2.12181 2.09331 2.09274 2.09713 2.06942 2.11159 2.10213 2.09609 2.09283 2.09427 2.10459 2.08437 2.09419 -0.47600 -2.60376 1.61001 0.25391 -2.89543 -0.42617 2.77520 1.64602 -1.43580 -2.55705 0.64431 0.57930 2.64195 -1.45137 -1.48738 0.57527 2.76514 2.72876 -1.49178 0.69809 0.05450 -3.07969 3.14123 0.00704 3.07679 -0.06316 -0.00217 3.14107 -3.13772 0.01375 -0.00450 -3.13622 -0.00505 3.13417 3.13490 -0.00907 -0.00287 -3.13441 3.12890 -0.00264 0.00764 3.13913 -3.13158 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000037 0.005387 0.001302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.547386e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 4 5 3 4 10 11 5 6 12 13 7 8 14 9 15 9 16 17 1.9119 1.8358 1.5233 1.5462 1.109 1.1054 1.4199 1.4092 1.1003 1.1022 1.4085 1.4173 1.0966 1.4169 1.0947 1.4142 1.0953 1.0958 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 3 3 3 4 4 10 2 2 5 1 1 1 2 2 12 1 1 3 3 3 8 5 5 9 6 6 9 7 7 8 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 5 4 10 11 10 11 11 5 6 6 2 12 13 12 13 13 3 7 7 8 14 14 9 15 15 9 16 16 8 17 17 89.2854 107.4414 109.1244 112.4478 109.613 110.6853 107.5074 113.9244 126.7751 119.2143 106.0415 107.7987 107.0977 113.5043 111.8016 110.2272 112.9668 125.4357 121.5957 119.9517 119.8853 120.1629 118.5562 120.9806 120.4607 120.095 119.9015 120.0034 120.585 119.4095 120.003 -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 = 0.0001|-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 = -0.0001|-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 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 5 5 5 4 4 4 4 10 10 11 11 3 3 3 10 10 10 11 11 11 2 2 6 6 2 2 5 5 1 1 3 3 3 3 14 14 5 5 15 15 6 6 16 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 2 12 13 3 7 5 6 5 6 5 6 1 12 13 1 12 13 1 12 13 1 7 1 7 8 14 8 14 9 15 9 15 9 16 9 16 8 17 8 17 7 17 7 -27.2055 -149.0857 92.3161 14.5332 -165.9458 -24.3193 159.1119 94.4534 -82.1154 -146.3527 37.0786 33.0938 151.2503 -83.297 -85.3642 32.7923 158.2451 156.2173 -85.6262 39.8265 3.0797 -176.462 179.9311 0.3893 176.2834 -3.6348 -0.1228 179.9589 -179.719 0.8532 -0.2369 -179.6646 -0.2856 179.5835 179.6324 -0.4985 -0.1803 -179.5974 179.2505 -0.1666 0.4414 179.855 -179.4275 -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|-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 0 128.1506 AuxInfo=1/0/N:8,9,6,7,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:17SCC3CC3C3C3C3C3HHHHHHHH/rB:;s2;s1s2;s1s3;s3;s5;s6;s7s8;s2;s2;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.693297 0.000000 2.632835 1.500897 0.000000 1.818646 1.531723 2.434467 0.000000 1.770257 2.437898 1.398184 2.579860 0.000000 3.960899 2.567088 1.389742 3.760497 2.417499 0.000000 2.830064 3.743012 2.427027 3.943939 1.387346 2.817517 0.000000 4.529987 3.818712 2.400215 4.795295 2.770539 1.396434 2.428062 0.000000 4.086657 4.274418 2.780113 4.867850 2.392986 2.428452 1.395857 1.400953 0.000000 3.157317 1.096593 2.129503 2.173118 3.000469 2.996641 4.240805 4.231573 4.730865 0.000000 3.626230 1.094993 2.159703 2.170960 3.297159 2.813256 4.515416 4.164392 4.852208 1.777904 0.000000 2.442695 2.189136 3.361224 1.093659 3.520403 4.657753 4.881485 5.754717 5.845969 2.395504 2.710528 0.000000 2.395707 2.169618 2.913063 1.095634 3.059571 4.111094 4.310519 5.105003 5.186075 3.045005 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1.416905 1.414243 0.000000 3.184972 1.109017 2.158094 2.184434 3.009565 3.082571 4.274648 4.323186 4.796332 0.000000 3.741577 1.105376 2.197333 2.195442 3.360430 2.873449 4.604402 4.254029 4.949926 1.785870 0.000000 2.480355 2.226719 3.415056 1.100287 3.566366 4.740515 4.945082 5.852771 5.932610 2.427730 2.751562 0.000000 2.471694 2.207087 2.937732 1.102157 3.087592 4.144353 4.351110 5.154972 5.236733 3.089153 2.448417 1.806638 0.000000 4.896279 2.881027 2.174482 4.278259 3.436813 1.096573 3.942439 2.184682 3.447404 3.232211 2.757015 5.103266 4.564915 0.000000 3.087158 4.651083 3.462725 4.587509 2.184016 3.940591 1.094748 3.451714 2.186046 5.097017 5.521293 5.434012 4.888117 5.037163 0.000000 5.733072 4.794956 3.438497 5.884961 3.905158 2.180824 3.449547 1.095306 2.179212 5.172930 5.004170 6.851596 6.122330 2.514270 4.354457 0.000000 5.062228 5.439629 3.925776 5.996644 3.422242 3.446067 2.175593 2.179607 1.095789 5.867050 6.034347 6.972844 6.244643 4.352634 2.509994 2.509895 0.000000 2.7951781 1.2020327 0.8576923 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= 113 113 113 113 113 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= 2775 NPrTT= 13742 LenC2= 2679 LenP2D= 9617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 8.59D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -707.013093968652 -707.060940029107 -0.047846060455 -707.190960637971 -0.130020608864 -707.189466388530 0.001494249441 -707.196898649275 -0.007432260745 -707.198620224585 -0.001721575310 -707.198629987185 -0.000009762600 -707.198633720217 -0.000003733032 -707.198670476190 -0.000036755973 -707.198670626762 -0.000000150572 -707.198670620852 0.000000005910 -707.198670670894 -0.000000050041 -707.198670672791 -0.000000001897 -707.198670672881 -0.000000000090 -707.198670672889 -0.000000000008 -707.198670672896 -0.000000000007 -707.198670673 16 7.051123369771e+02 -2.641017276559e+03 7.400986638577e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22508334. IVT= 59168 IEndB= 59168 NGot= 4160749568 MDV= 4139203111 LenX= 4139203111 LenY= 4139189674 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.19080106e-02 -7.27003700e-01 9.64159885e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.015053893 0.042805993 -0.010054143 -0.002158901 -0.003589928 0.001518370 -0.001843196 -0.012939131 -0.000418536 -0.012367579 -0.021129882 0.009109350 0.002278991 -0.004660268 0.001760433 0.001767840 -0.005567131 0.000362258 0.002617561 0.014382449 -0.000274654 0.014120549 -0.002952370 0.000118792 0.010498968 -0.000288459 -0.000361128 -0.002210138 -0.002744576 -0.007012919 -0.001527083 -0.006251456 0.001416448 -0.003737615 0.003437358 -0.003189386 -0.001393185 -0.000451665 0.005469613 -0.001111026 -0.007140207 0.000288774 -0.000558862 0.006664166 0.000300372 0.005473383 -0.002895681 0.000532329 0.005204184 0.003320786 0.000434026 0.042805993 0.008830647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -707.206586903973 -707.206596460602 -0.000009556629 -707.206595723079 0.000000737523 -707.206596698343 -0.000000975264 -707.206596733366 -0.000000035024 -707.206596734520 -0.000000001154 -707.206596734704 -0.000000000184 -707.206596734720 -0.000000000016 -707.206596734726 -0.000000000006 -707.206596735 9 7.044644461947e+02 -2.621395785432e+03 7.307004690681e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22507407. IVT= 59168 IEndB= 59168 NGot= 4160749568 MDV= 4139203111 LenX= 4139203111 LenY= 4139189674 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= 6555 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 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 -88.084106 -9.933044 -9.933008 -9.917685 -9.916247 -9.907998 -9.907926 -9.907230 -9.904223 -7.685158 -5.708167 -5.703876 -5.694292 -0.797658 -0.742030 -0.692941 -0.659517 -0.638396 -0.561143 -0.532279 -0.520849 -0.449295 -0.426778 -0.416497 -0.401813 -0.376202 -0.364533 -0.347851 -0.333817 -0.323458 -0.307711 -0.302434 -0.282237 -0.249300 -0.222659 -0.179021 -0.039092 -0.033654 -0.010802 0.042022 0.091250 0.095690 0.105152 0.120939 0.134136 0.143154 0.149475 0.154117 0.172971 0.184828 0.202414 0.221749 0.235550 0.252997 0.262245 0.272087 0.281232 0.294021 0.297924 0.313914 0.341780 0.343204 0.352896 0.365976 0.376597 0.392937 0.403313 0.410203 0.420614 0.429731 0.438581 0.445518 0.481501 0.498449 0.507307 0.520802 0.581053 0.591535 0.617394 0.621251 0.641816 0.677083 0.719639 0.737820 0.760403 0.865745 0.917585 0.921382 0.928772 0.947223 0.990015 1.012987 1.063819 1.090553 1.129769 1.137292 1.164712 1.203287 1.279465 1.319805 1.454078 5.129112 5.152315 5.218017 7.454740 22.295636 22.525109 22.547652 22.572690 22.635505 22.667279 22.677457 22.783768 191.709888 121.096114 15.957659 15.954198 15.954866 15.956996 15.954959 15.955565 15.956452 15.956341 18.392746 17.453852 17.459454 17.473223 1.516381 1.535240 1.690341 1.615681 1.871378 1.509904 1.485947 1.594442 1.140289 1.080558 1.149985 1.402499 1.278930 1.359568 1.113434 1.361511 1.143872 1.463153 1.433026 1.801723 1.286945 1.171093 1.703899 1.382187 1.496727 1.885607 2.250747 1.363674 1.342003 1.228923 1.294087 1.150587 1.177914 1.259494 1.312495 1.200741 1.152234 1.140835 1.077185 1.181490 1.392508 1.288199 1.255760 1.366647 1.389207 1.367348 1.193998 1.741068 1.654352 1.991978 1.676196 1.639147 1.694856 2.070116 1.924628 2.047868 1.838557 2.349983 1.534303 2.091553 2.138340 1.960539 2.236402 1.948752 2.115957 3.218764 2.782841 2.169958 2.291737 2.511610 2.684174 2.458721 2.816941 2.967495 3.021012 3.029337 3.074719 3.012561 2.998695 2.604475 2.715448 2.611795 2.913872 2.663569 2.725873 2.656715 2.714617 2.894122 13.843209 13.888610 13.873340 29.770680 57.409501 57.410811 57.404787 57.406345 57.392947 57.388348 57.394427 57.383566 495.256083 7.044644461947D+02 PT380.800S 2017-06-11T09:25:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S C C C C C C C C H H H H H H H H 0.253714 -0.484649 0.501392 -0.722019 -0.380335 -0.404156 -0.272541 -0.238726 -0.235221 0.245892 0.234104 0.265149 0.279465 0.245416 0.248849 0.230873 0.232794 0.00000 -9.90800 -9.90793 -9.90723 -9.90422 -7.68516 -5.70817 -5.70388 -5.69429 -0.79766 -0.74203 -0.69294 -0.65952 -0.63840 -0.56114 -0.53228 -0.52085 -0.44930 -0.42678 -0.41650 -0.40181 -0.37620 -0.36453 -0.34785 -0.33382 -0.32346 -0.30771 -0.30243 -0.28224 -0.24930 -0.22266 -0.17902 -0.03909 -0.03365 -0.01080 0.04202 0.09125 0.09569 0.10515 0.12094 0.13414 0.14315 0.14947 0.15412 0.17297 0.18483 0.20241 0.22175 0.23555 0.25300 0.26225 0.27209 0.28123 0.29402 0.29792 0.31391 0.34178 0.34320 0.35290 0.36598 0.37660 0.39294 0.40331 0.41020 0.42061 0.42973 0.43858 0.44552 0.48150 0.49845 0.50731 0.52080 0.58105 0.59154 0.61739 0.62125 0.64182 0.67708 0.71964 0.73782 0.76040 0.86575 0.91759 0.92138 0.92877 0.94722 0.99001 1.01299 1.06382 1.09055 1.12977 1.13729 1.16471 1.20329 1.27946 1.31980 1.45408 5.12911 5.15232 5.21802 7.45474 22.29564 22.52511 22.54765 22.57269 22.63550 22.66728 22.67746 22.78377 191.70989 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 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 -88.08411 -9.93304 -9.93301 -9.91769 -9.91625 -9.90800 -9.90793 -9.90723 -9.90422 -7.68516 -5.70817 -5.70388 -5.69429 -0.79766 -0.74203 -0.69294 -0.65952 -0.63840 -0.56114 -0.53228 -0.52085 -0.44930 -0.42678 -0.41650 -0.40181 -0.37620 -0.36453 -0.34785 -0.33382 -0.32346 -0.30771 -0.30243 -0.28224 -0.24930 -0.22266 -0.17902 -0.03909 -0.03365 -0.01080 0.04202 0.09125 0.09569 0.10515 0.12094 0.13414 0.14315 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0.25577 0.99610 0.53332 -0.64450 2.49946 0.17608 0.75595 -2.85806 1.21613 -0.93279 -2.48470 0.01724 -0.07850 0.08270 -0.15217 -0.06958 -0.08695 -0.07064 -0.06398 -0.01112 0.06435 -0.03530 -0.02322 -0.03296 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74105 1.22733 0.97807 1.00770 1.07711 0.87381 1.78923 1.79559 1.81030 0.21237 0.21155 0.20946 0.58089 0.66104 0.84644 0.33923 0.53905 0.91330 1.17426 0.81421 0.72425 0.63876 0.85154 0.89597 0.92902 0.08503 0.15211 0.21634 1.17439 0.81398 0.75636 0.36194 0.90652 0.89519 0.78337 -0.08952 -0.30636 0.19475 1.17438 0.81420 0.72145 0.77558 0.91301 0.76857 0.94174 0.17555 0.10996 0.28291 1.17444 0.81386 0.74040 0.69767 0.86829 0.90744 0.79684 0.02767 0.04276 0.26674 1.17439 0.81409 0.75120 0.54883 0.91056 0.93626 0.76734 0.03688 0.21369 0.24923 1.17436 0.81412 0.75065 0.53591 0.90051 0.94254 0.77754 -0.03200 0.17596 0.23760 1.17440 0.81420 0.75440 0.51244 0.92629 0.91409 0.76633 0.11149 0.00601 0.25356 1.17443 0.81418 0.75617 0.52496 0.92625 0.91701 0.75703 0.11078 0.00089 0.24777 0.50852 0.25082 0.51056 0.25900 0.51091 0.23037 0.51134 0.21231 0.51586 0.24695 0.51461 0.24183 0.51586 0.25725 0.51570 0.25660 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S C C C C C C C C H H H H H H H H 0.186479 -0.481501 0.509371 -0.677351 -0.336131 -0.402466 -0.277201 -0.233222 -0.229473 0.240658 0.230439 0.258718 0.276344 0.237195 0.243560 0.226882 0.227699 0.00000 -5.93118552e-02 -7.39779244e-01 1.13570364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1508 -1.8803 0.2887 1.9083 -53.2346 -57.1441 -64.1946 4.9359 -0.5106 0.0546 4.9565 1.0470 -6.0035 4.9359 -0.5106 0.0546 45.8671 -30.6081 3.3201 26.0999 -16.4709 3.6002 9.3690 -11.3775 0.5583 -0.6875 -1083.4257 -532.4061 -93.7491 60.9094 -1.0340 63.0458 0.3626 -8.5030 7.4620 -291.7776 -227.2217 -118.4957 3.0085 -0.6451 21.5846 0 -707.2065967 5.299E-9 8.814E-5 3.6850359,0.778418,-4.4634538,3.6697497,-0.3796219,0.0405836 C01 [X(C8H8S1)] -0.0593119 -0.7397792 0.1135704 @ 0.000247577 -0.000127659 0.000038552 -0.000069669 0.000031727 0.000159975 0.000119110 -0.000018984 -0.000012010 0.000062495 -0.000055201 -0.000144243 -0.000366241 0.000234288 -0.000052299 -0.000060402 -0.000088708 0.000029375 -0.000013553 -0.000096235 0.000011168 -0.000003778 -0.000031001 -0.000012779 0.000021566 0.000097201 0.000009093 -0.000002457 0.000021454 -0.000045065 0.000029827 0.000001399 -0.000056767 -0.000009905 -0.000014320 0.000066545 -0.000026125 0.000030531 0.000040668 0.000026210 0.000021611 -0.000009120 0.000019224 0.000010209 -0.000022046 0.000022459 0.000012886 0.000002306 0.000003662 -0.000029198 -0.000003352 128.1506 AuxInfo=1/0/N:8,9,6,7,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:17SCC3CC3C3C3C3C3HHHHHHHH/rB:;s2;s1s2;s1s3;s3;s5;s6;s7s8;s2;s2;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000078319 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.1506 0 1 AuxInfo=1/0/N:8,9,6,7,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:17SCC3CC3C3C3C3C3HHHHHHHH/rB:;s2;s1s2;s1s3;s3;s5;s6;s7s8;s2;s2;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14250.inp" -scrdir="/scratch/" chk=000078319-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 000078319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000452 0.000102 0.005115 0.001493 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.316168e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 479.0242641796 114 260 114 36 36 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 0 128.1506 AuxInfo=1/0/N:8,9,6,7,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:17SCC3CC3C3C3C3C3HHHHHHHH/rB:;s2;s1s2;s1s3;s3;s5;s6;s7s8;s2;s2;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.771266 0.000000 2.724045 1.523319 0.000000 1.911925 1.546181 2.474489 0.000000 1.835769 2.467991 1.419916 2.634000 0.000000 4.062383 2.622365 1.409232 3.817411 2.440364 0.000000 2.890053 3.796996 2.468974 4.017218 1.408537 2.845868 0.000000 4.638548 3.893671 2.447213 4.876759 2.809877 1.417250 2.459041 0.000000 4.175259 4.344627 2.829996 4.952528 2.428917 2.453318 1.416906 1.414243 0.000000 3.184972 1.109016 2.158094 2.184434 3.009565 3.082571 4.274647 4.323185 4.796332 0.000000 3.741576 1.105375 2.197333 2.195441 3.360430 2.873450 4.604402 4.254029 4.949926 1.785870 0.000000 2.480354 2.226719 3.415056 1.100288 3.566366 4.740515 4.945082 5.852771 5.932610 2.427730 2.751562 0.000000 2.471693 2.207086 2.937732 1.102156 3.087592 4.144353 4.351110 5.154971 5.236733 3.089152 2.448417 1.806638 0.000000 4.896279 2.881027 2.174483 4.278259 3.436813 1.096573 3.942439 2.184682 3.447404 3.232211 2.757016 5.103266 4.564915 0.000000 3.087158 4.651084 3.462725 4.587510 2.184016 3.940591 1.094748 3.451715 2.186047 5.097017 5.521292 5.434012 4.888117 5.037164 0.000000 5.733073 4.794957 3.438498 5.884960 3.905159 2.180824 3.449547 1.095306 2.179212 5.172930 5.004171 6.851596 6.122329 2.514270 4.354457 0.000000 5.062228 5.439630 3.925776 5.996644 3.422242 3.446067 2.175593 2.179608 1.095789 5.867050 6.034347 6.972845 6.244644 4.352634 2.509994 2.509896 0.000000 C8H8S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:8,9,6,7,2,4,3,5,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:17SCC3CC3C3C3C3C3HHHHHHHH/rB:;s2;s1s2;s1s3;s3;s5;s6;s7s8;s2;s2;s4;s4;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;; 2.7951780 1.2020326 0.8576922 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= 2775 NPrTT= 13742 LenC2= 2679 LenP2D= 9617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 8.59D-04 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -707.036943977986 -707.072587294412 -0.035643316426 -707.197109662342 -0.124522367930 -707.197654484709 -0.000544822367 -707.205899144036 -0.008244659327 -707.206566840515 -0.000667696479 -707.206580805161 -0.000013964646 -707.206585906986 -0.000005101825 -707.206612978155 -0.000027071169 -707.206612884479 0.000000093676 -707.206613081169 -0.000000196690 -707.206613191114 -0.000000109945 -707.206613198610 -0.000000007496 -707.206613198714 -0.000000000104 -707.206613198723 -0.000000000008 -707.206613198724 -0.000000000001 -707.206613199 16 7.044643836731e+02 -2.621395559870e+03 7.307002988187e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22507367. IVT= 59128 IEndB= 59128 NGot= 402653184 MDV= 381106767 LenX= 381106767 LenY= 381093330 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22500674. 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= 6555 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. 51 vectors produced by pass 0 Test12= 5.20D-15 1.85D-09 XBig12= 2.76D+02 9.86D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 4.20D+01 1.07D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 5.52D-01 1.55D-01. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 2.39D-04 2.40D-03. 32 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 2.92D-08 2.24D-05. 5 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 4.10D-12 2.28D-07. 1 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 1.09D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 242 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.596 1.626 105.087 -0.907 1.070 48.031 253.880 -4.133 221.278 -4.579 4.739 74.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT379.800S 2017-06-13T11:43:23.000+02:00 -88.08411 -9.93305 -9.93301 -9.91769 -9.91625 -9.90800 -9.90793 -9.90723 -9.90422 -7.68516 -5.70817 -5.70388 -5.69430 -0.79766 -0.74203 -0.69294 -0.65952 -0.63840 -0.56114 -0.53228 -0.52085 -0.44930 -0.42678 -0.41650 -0.40181 -0.37620 -0.36453 -0.34785 -0.33382 -0.32346 -0.30771 -0.30243 -0.28224 -0.24930 -0.22266 -0.17902 -0.03909 -0.03366 -0.01082 0.04201 0.09125 0.09569 0.10515 0.12094 0.13414 0.14315 0.14948 0.15412 0.17297 0.18483 0.20242 0.22174 0.23554 0.25300 0.26224 0.27207 0.28122 0.29401 0.29791 0.31389 0.34179 0.34320 0.35291 0.36598 0.37659 0.39296 0.40332 0.41022 0.42064 0.42973 0.43859 0.44552 0.48151 0.49842 0.50730 0.52078 0.58104 0.59150 0.61740 0.62124 0.64181 0.67703 0.71962 0.73779 0.76040 0.86576 0.91759 0.92139 0.92877 0.94721 0.99003 1.01298 1.06381 1.09055 1.12977 1.13727 1.16472 1.20330 1.27947 1.31981 1.45409 5.12908 5.15227 5.21798 7.45473 22.29563 22.52511 22.54765 22.57269 22.63550 22.66728 22.67745 22.78377 191.70988 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S C C C C C C C C H H H H H H H H 0.186534 -0.481494 0.509433 -0.677346 -0.336253 -0.402476 -0.277238 -0.233190 -0.229465 0.240655 0.230441 0.258726 0.276350 0.237191 0.243561 0.226875 0.227695 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S C C C C C C C C 0.186534 -0.010398 0.509433 -0.142269 -0.336253 -0.165285 -0.033677 -0.006315 -0.001770 0.00000 -3.56252680e-02 7.43468988e-01 9.94478927e-02 1.33595543e+02 1.62632190e+00 1.05086705e+02 -9.07301548e-01 1.06993305e+00 4.80307138e+01 -6.6680 -0.0022 0.0017 0.0020 6.2232 7.9902 139.9886 158.8505 247.5323 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 139.9877 158.8474 247.5316 325.5888 417.5892 454.4256 462.0106 507.5654 567.8920 633.0953 676.1383 715.5186 750.9764 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