Gaussian 09 GINC-KIMIK2063 CBGUSER 000070813 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.25839999999994 0 1 AuxInfo=1/0/N:14,13,12,9,11,6,7,5,10,8,4,3,2,1/CRV:1.3,2.3,3.2,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22SSC3C3C3C3C3C3C3C3C2C2C3C3HHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s7;s6;s2s9;s8;s11;s12;s13;s5;s6;s7;s9;s10;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12399.inp" -scrdir="/scratch/" chk=000070813.chk nprocshared=4 mem=3GB #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 000070813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 14 14 3 8 4 10 4 5 6 7 15 9 16 8 17 11 10 18 19 12 13 14 20 21 22 1.7124 1.7123 1.7124 1.7124 1.4189 1.3777 1.3776 1.4248 1.083 1.4247 1.0831 1.3774 1.0832 1.4246 1.3775 1.0822 1.0809 1.2087 1.4196 1.3364 1.0849 1.0848 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A32 3 4 1 1 4 2 2 3 3 3 7 4 4 9 5 5 8 1 1 7 6 6 10 2 2 9 12 12 14 13 13 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 8 10 4 5 5 3 6 6 7 15 15 9 16 16 8 17 17 7 11 11 10 18 18 9 19 19 14 20 20 21 22 22 91.8016 91.8009 120.7346 112.0399 127.2254 120.7148 112.0421 127.243 112.0464 124.7263 123.2249 112.0528 124.7285 123.2165 112.0693 124.0025 123.9281 112.0427 123.0149 124.9423 112.0652 124.5889 123.3458 112.039 120.3393 127.6217 121.8598 118.3688 119.7714 120.2649 122.0015 117.7336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 8 11 8 11 11 12 11 12 12 13 12 13 17 22 17 22 -1 -1 -2 -2 179.9733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2255 180.0718 180.0341 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 8 8 3 3 10 10 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 15 15 4 4 16 16 5 5 17 17 1 1 7 7 6 6 18 18 12 12 20 20 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 3 3 8 8 4 4 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 4 5 7 11 3 6 9 19 2 6 2 6 7 15 7 15 9 16 9 16 8 17 8 17 10 18 10 18 1 11 1 11 14 20 14 20 2 19 2 19 21 22 21 22 179.967 -0.0144 0.0112 -179.9691 -179.9535 -0.0089 0.0039 -179.9613 149.9605 -29.975 -30.0612 150.0034 0.014 179.4693 -179.9659 -0.5106 0.0116 179.48 179.9517 -0.5799 -0.0056 179.8674 -179.4704 0.4026 -0.0087 179.8698 -179.4865 0.3921 -0.0052 179.9746 -179.8784 0.1014 103.8746 -76.1051 -76.1557 103.8646 0.002 179.964 -179.8783 0.0837 -179.9951 0.0044 -0.0004 179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 5017 LenP2D= 16239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.28D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00121 0.01210 0.01472 0.01907 0.01938 0.01949 0.02025 0.02042 0.02082 0.02135 0.02179 0.02202 0.02282 0.02565 0.02836 0.02936 0.03397 0.03693 0.04266 0.08217 0.11972 0.14058 0.15999 0.16002 0.16007 0.16017 0.16064 0.16272 0.16935 0.20922 0.22241 0.22730 0.24228 0.24910 0.25120 0.25218 0.27204 0.31654 0.33531 0.33598 0.35382 0.35435 0.35464 0.35610 0.35625 0.35679 0.35756 0.35902 0.40575 0.41323 0.42050 0.42927 0.44011 0.46184 0.46695 0.48742 0.51587 0.60086 1.01981 RFO step: Lambda=-3.30068415D-07. 1 2 3 0.00138093 0.00000179 0.00000000 0.00000116 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A32 A33 A34 A35 A36 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 3.43033 3.45923 3.44404 3.39008 2.72667 2.64770 2.64150 2.69356 2.06610 2.71539 2.06659 2.64975 2.06361 2.64895 2.62042 2.06435 2.05685 2.35332 2.68954 2.58832 2.07911 2.06857 2.06886 1.58029 1.57753 2.09970 1.92664 2.25684 2.10026 1.92021 2.26272 2.00081 2.13349 2.14888 1.99423 2.13794 2.15101 1.99783 2.16328 2.12208 1.91921 2.10129 2.26269 1.98227 2.15494 2.14598 1.95054 2.07410 2.25855 2.19068 2.01863 2.07388 2.10693 2.12345 2.05281 3.14819 3.17475 3.14209 3.14290 3.14082 -0.00029 0.00051 -3.14107 -3.14084 0.00084 -0.00091 3.14118 -3.13616 0.00532 0.00485 -3.13685 0.00000 -3.14099 -3.14106 0.00114 -0.00059 3.14127 3.14110 -0.00022 0.00042 -3.14143 3.14140 -0.00045 -0.00010 -3.14114 3.14122 0.00017 -0.00062 3.14096 3.14122 -0.00039 3.13739 -0.00301 -0.00342 3.13937 0.00076 -3.14140 -3.14138 -0.00035 -3.14136 -0.00010 -0.00006 3.14120 -0.00009 0.00014 -0.00001 -0.00019 0.00008 -0.00004 -0.00003 0.00009 0.00000 0.00005 0.00000 -0.00006 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00005 -0.00008 0.00013 -0.00003 0.00000 0.00002 0.00002 0.00005 -0.00007 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00006 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00026 0.00002 -0.00011 -0.00057 0.00011 -0.00012 -0.00005 0.00028 -0.00001 0.00008 0.00000 -0.00015 -0.00001 0.00005 0.00005 -0.00001 0.00001 0.00000 0.00007 0.00005 -0.00007 0.00005 0.00000 0.00009 0.00011 -0.00008 0.00005 0.00004 -0.00011 -0.00009 0.00020 -0.00008 0.00037 -0.00028 0.00002 0.00031 -0.00033 0.00004 -0.00041 0.00038 -0.00009 -0.00030 0.00039 -0.00014 -0.00005 0.00019 0.00010 -0.00006 -0.00004 -0.00031 0.00021 0.00010 0.00009 0.00002 -0.00011 0.00012 -0.00077 -0.00058 0.00078 0.00018 0.00041 -0.00062 0.00007 -0.00013 -0.00008 0.00013 -0.00003 0.00105 0.00100 0.00077 0.00072 -0.00012 0.00011 0.00014 0.00036 0.00002 0.00020 0.00007 0.00025 -0.00038 -0.00002 -0.00061 -0.00025 0.00008 0.00002 -0.00010 -0.00016 0.00068 -0.00009 0.00034 -0.00044 0.00308 0.00310 0.00387 0.00389 -0.00014 0.00003 -0.00008 0.00009 -0.00024 -0.00002 0.00002 0.00023 -0.00008 0.00060 0.00015 -0.00027 0.00009 -0.00006 -0.00008 0.00005 -0.00001 0.00010 0.00000 -0.00012 0.00002 -0.00008 0.00000 -0.00002 0.00001 0.00000 -0.00006 -0.00001 0.00000 -0.00004 0.00001 -0.00006 0.00003 -0.00006 0.00008 -0.00001 0.00000 -0.00006 0.00006 0.00002 0.00003 -0.00005 0.00000 -0.00015 0.00015 0.00008 -0.00015 0.00007 -0.00013 -0.00029 0.00042 -0.00003 -0.00001 0.00004 0.00005 0.00036 -0.00041 -0.00003 -0.00006 0.00009 0.00003 -0.00006 0.00003 0.00002 -0.00022 0.00021 -0.00180 -0.00005 -0.00015 0.00004 -0.00001 -0.00039 -0.00059 0.00070 0.00027 0.00076 0.00101 0.00088 0.00113 0.00024 -0.00002 0.00013 -0.00013 0.00036 0.00031 0.00013 0.00008 -0.00022 -0.00016 0.00005 0.00010 0.00017 -0.00014 0.00023 -0.00009 0.00009 0.00014 0.00003 0.00008 -0.00160 -0.00254 -0.00221 -0.00316 -0.00064 -0.00015 -0.00032 0.00016 0.00016 0.00006 0.00013 0.00003 -0.00034 0.00063 0.00004 -0.00084 0.00020 -0.00018 -0.00013 0.00033 -0.00002 0.00018 0.00000 -0.00028 0.00001 -0.00003 0.00005 -0.00003 0.00003 -0.00001 0.00001 0.00004 -0.00007 0.00001 0.00001 0.00003 0.00015 -0.00015 0.00013 0.00002 -0.00011 -0.00014 0.00026 -0.00006 0.00040 -0.00034 0.00002 0.00016 -0.00018 0.00012 -0.00057 0.00045 -0.00022 -0.00059 0.00081 -0.00017 -0.00006 0.00023 0.00015 0.00030 -0.00045 -0.00034 0.00015 0.00019 0.00013 -0.00005 -0.00008 0.00014 -0.00100 -0.00037 -0.00102 0.00013 0.00026 -0.00058 0.00006 -0.00052 -0.00068 0.00083 0.00024 0.00181 0.00201 0.00165 0.00185 0.00012 0.00009 0.00027 0.00023 0.00038 0.00051 0.00020 0.00033 -0.00059 -0.00018 -0.00056 -0.00015 0.00025 -0.00012 0.00012 -0.00025 0.00077 0.00005 0.00036 -0.00035 0.00148 0.00056 0.00165 0.00073 -0.00078 -0.00011 -0.00041 0.00026 -0.00008 0.00004 0.00015 0.00026 3.42999 3.45986 3.44408 3.38924 2.72688 2.64752 2.64137 2.69389 2.06607 2.71557 2.06659 2.64947 2.06362 2.64892 2.62047 2.06432 2.05688 2.35331 2.68955 2.58836 2.07904 2.06859 2.06887 1.58033 1.57768 2.09955 1.92677 2.25687 2.10015 1.92006 2.26298 2.00075 2.13389 2.14855 1.99425 2.13810 2.15084 1.99794 2.16271 2.12253 1.91899 2.10069 2.26350 1.98211 2.15487 2.14621 1.95068 2.07439 2.25811 2.19034 2.01878 2.07407 2.10705 2.12340 2.05273 3.14833 3.17375 3.14172 3.14188 3.14095 -0.00003 -0.00006 -3.14100 -3.14136 0.00017 -0.00008 3.14142 -3.13435 0.00733 0.00650 -3.13501 0.00012 -3.14090 -3.14080 0.00137 -0.00021 -3.14140 3.14130 0.00011 -0.00017 3.14158 3.14084 -0.00060 0.00015 -3.14126 3.14134 -0.00008 0.00014 3.14100 3.14158 -0.00074 3.13887 -0.00245 -0.00177 3.14010 -0.00002 -3.14151 3.14140 -0.00009 -3.14144 -0.00007 0.00009 3.14146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000037 0.005254 0.001381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.489616e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 14 14 3 8 4 10 4 5 6 7 15 9 16 8 17 11 10 18 19 12 13 14 20 21 22 1.8153 1.8305 1.8225 1.794 1.4429 1.4011 1.3978 1.4254 1.0933 1.4369 1.0936 1.4022 1.092 1.4018 1.3867 1.0924 1.0884 1.2453 1.4232 1.3697 1.1002 1.0946 1.0948 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 A32 3 4 1 1 4 2 2 3 3 3 7 4 4 9 5 5 8 1 1 7 6 6 10 2 2 9 12 12 14 13 13 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 14 14 8 10 4 5 5 3 6 6 7 15 15 9 16 16 8 17 17 7 11 11 10 18 18 9 19 19 14 20 20 21 22 22 90.5442 90.3859 120.3039 110.3885 129.3076 120.3359 110.0196 129.6445 114.6378 122.2402 123.122 114.2611 122.495 123.2439 114.467 123.9466 121.5865 109.9626 120.3949 129.6424 113.5759 123.4687 122.9554 111.7574 118.8369 129.4056 125.5167 115.6589 118.8244 120.7181 121.6648 117.6172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A33 A34 A35 8 11 8 11 12 11 12 13 12 17 22 17 -1 -1 -2 180.3781 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 181.8996 180.0284 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 8 8 3 3 10 10 4 4 1 1 5 5 1 1 4 4 2 2 3 3 3 3 15 15 4 4 16 16 5 5 17 17 1 1 7 7 6 6 18 18 12 12 20 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 3 3 8 8 4 4 10 10 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 4 5 7 11 3 6 9 19 2 6 2 6 7 15 7 15 9 16 9 16 8 17 8 17 10 18 10 18 1 11 1 11 14 20 14 20 2 19 2 19 21 22 21 179.9559 -0.0165 0.0294 -179.9699 -179.9569 0.0482 -0.0522 179.9764 -179.689 0.3048 0.2777 -179.7285 -0.0003 -179.9652 -179.9696 0.0655 -0.0339 -180.0182 179.9718 -0.0125 0.0243 180.0095 179.9889 -0.0259 -0.0056 -179.9743 179.9785 0.0098 -0.0358 179.9635 179.9786 -0.0221 179.7593 -0.1722 -0.196 179.8724 0.0435 -179.989 180.0124 -0.0201 -179.9866 -0.0059 -0.0033 -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 0 0 0 0 0 208.25839999999994 AuxInfo=1/0/N:14,13,12,9,11,6,7,5,10,8,4,3,2,1/CRV:1.3,2.3,3.2,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22SSC3C3C3C3C3C3C3C3C2C2C3C3HHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s7;s6;s2s9;s8;s11;s12;s13;s5;s6;s7;s9;s10;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.257454 0.000000 1.712419 2.725345 0.000000 2.725633 1.712392 1.418881 0.000000 2.569243 3.217615 1.377696 2.505269 0.000000 3.217966 2.569145 2.505338 1.377559 3.743435 0.000000 2.568965 4.595209 2.324139 3.698929 1.424778 4.796071 0.000000 1.712324 5.099650 2.459432 3.846840 2.324204 4.668616 1.377394 0.000000 4.595391 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164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74103 1.22735 0.97785 1.00579 1.09248 0.85195 1.79135 1.80093 1.80613 0.21113 0.20935 0.20898 0.61985 0.74738 0.80783 0.24731 0.53225 0.78133 0.74101 1.22739 0.97720 1.00707 1.09425 0.82428 1.79186 1.80128 1.80546 0.21094 0.20926 0.20924 0.62770 0.75197 0.79736 0.26035 0.53817 0.78109 1.17422 0.81388 0.74516 0.60730 0.90916 0.90506 0.85788 -0.19378 0.02407 0.25541 1.17421 0.81387 0.74040 0.64890 0.90737 0.90435 0.86263 -0.18653 0.03617 0.24955 1.17432 0.81411 0.74945 0.50867 0.91760 0.91641 0.80834 0.09945 0.08722 0.22110 1.17432 0.81410 0.74957 0.51092 0.91470 0.91431 0.81205 0.09424 0.09675 0.22075 1.17436 0.81406 0.75287 0.50737 0.91755 0.91683 0.79396 0.08512 0.11030 0.21447 1.17420 0.81403 0.74523 0.58246 0.89767 0.89880 0.88105 -0.00888 -0.01127 0.29379 1.17438 0.81420 0.75841 0.44802 0.91351 0.91662 0.79637 0.03829 0.07699 0.21978 1.17432 0.81419 0.75952 0.61014 0.93079 0.87573 0.84800 0.17875 0.07184 0.29392 1.17439 0.81374 0.75022 0.25318 0.95159 0.82616 0.82346 -0.05468 0.18480 0.18909 1.17445 0.81381 0.75471 0.32803 0.96241 0.80326 0.81942 -0.04030 0.18857 0.16846 1.17436 0.81414 0.75839 0.45819 0.89188 0.78508 0.96369 0.04357 0.22884 0.06380 1.17445 0.81417 0.76167 0.57775 0.93823 0.73349 0.94308 0.18926 0.25372 0.15325 0.51487 0.21760 0.51487 0.21762 0.51463 0.21316 0.51573 0.23126 0.51047 0.21544 0.51600 0.24543 0.51719 0.26029 0.51522 0.24285 -0.1223 -0.0500 -0.3906 0.4124 -73.9232 -90.8025 -97.5741 0.4504 0.2665 -0.1244 13.5101 -3.3692 -10.1409 0.4504 0.2665 -0.1244 95.6287 2.6204 -9.2900 7.2608 -26.3389 4.1805 44.2731 -2.5343 -10.6570 -6.2678 -5409.1127 -579.2110 -185.9829 -17.1541 23.7662 136.6082 -8.2064 37.4848 -4.0338 -1211.4796 -1130.4118 -140.5920 14.6787 27.1971 14.8578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.25839999999994 AuxInfo=1/0/N:14,13,12,9,11,6,7,5,10,8,4,3,2,1/CRV:1.3,2.3,3.2,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22SSC3C3C3C3C3C3C3C3C2C2C3C3HHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s7;s6;s2s9;s8;s11;s12;s13;s5;s6;s7;s9;s10;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.540349 0.000000 1.815253 2.838983 0.000000 2.832018 1.822510 1.442893 0.000000 2.651484 3.287518 1.401104 2.570290 0.000000 3.287547 2.649475 2.570898 1.397824 3.879545 0.000000 2.658885 4.707218 2.379048 3.779205 1.425371 4.940582 0.000000 1.830547 5.355538 2.590206 4.002527 2.377680 4.857811 1.402189 0.000000 4.717437 2.642979 3.784572 2.381026 4.939354 1.436924 6.152372 6.225364 0.000000 5.329449 1.793956 3.975900 2.565903 4.822540 2.362517 6.184429 6.560322 1.386669 0.000000 2.812901 6.752689 3.960377 5.338944 3.739387 6.062130 2.537533 1.401763 7.470412 7.904753 0.000000 3.903233 7.994742 5.190710 6.547399 4.968997 7.189120 3.704984 2.647069 8.613974 9.111783 1.245321 0.000000 5.219795 9.411978 6.598085 7.933352 6.386189 8.501409 5.094005 4.069690 9.935184 10.492171 2.668199 1.423243 0.000000 6.386390 10.351826 7.600109 8.990016 7.185541 9.671472 5.803480 5.012919 11.094318 11.555599 3.651443 2.483266 1.369682 0.000000 3.707410 2.956211 2.189265 2.904746 1.093332 4.300855 2.220395 3.403385 5.108246 4.687237 4.711813 5.912199 7.310992 8.005940 0.000000 2.966729 3.708122 2.912046 2.189136 4.310780 1.093592 5.124926 4.734698 2.232397 3.389713 5.770670 6.797638 8.025858 9.268920 4.941706 0.000000 3.712439 5.450713 3.407421 4.753681 2.227683 5.978291 1.092016 2.182358 7.134580 7.045553 2.872364 3.831463 5.100942 5.560851 2.632615 6.208762 0.000000 5.460886 3.697513 4.757746 3.407140 5.977386 2.233704 7.136752 7.088221 1.092408 2.182721 8.263911 9.357075 10.628137 11.839187 6.192554 2.638881 8.146754 0.000000 6.412417 2.507297 5.005056 3.624960 5.738395 3.419327 7.133993 7.595225 2.241379 1.088439 8.954626 10.170314 11.558294 12.602016 5.461522 4.404446 7.937098 2.672940 0.000000 5.455331 9.856632 7.017752 8.264064 7.006265 8.663505 5.814255 4.632176 10.098539 10.784722 3.284797 2.142941 1.100219 2.130632 7.996050 8.062507 5.971407 10.698340 11.866820 0.000000 7.345782 11.410706 8.637156 10.009225 8.266990 10.632355 6.892268 6.059499 12.063152 12.574517 4.677149 3.464325 2.146161 1.094642 9.098123 10.171851 6.652928 12.770925 13.629692 2.459392 0.000000 6.544136 10.177215 7.532546 8.961516 6.924800 9.780962 5.503914 4.964193 11.174996 11.507943 3.731465 2.780462 2.156141 1.094794 7.635276 9.495952 5.068115 11.991972 12.522877 3.117463 1.872935 0.000000 2.3258215 0.1946732 0.1796378 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= 160 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 29236 LenC2= 4971 LenP2D= 15977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.24D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 159 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1256.89440532105 -1256.96737532025 -0.072969999202 -1257.22940410813 -0.262028787881 -1257.24221831010 -0.012814201970 -1257.26647342422 -0.024255114115 -1257.27146149958 -0.004988075366 -1257.27183461962 -0.000373120039 -1257.27183957983 -0.000004960205 -1257.27184750045 -0.000007920627 -1257.27187570022 -0.000028199764 -1257.27187557545 0.000000124772 -1257.27187568625 -0.000000110808 -1257.27187586228 -0.000000176022 -1257.27187587660 -0.000000014325 -1257.27187587726 -0.000000000662 -1257.27187587727 -0.000000000006 -1257.27187587730 -0.000000000027 -1257.27187587728 0.000000000015 -1257.27187588 18 1.254001695009e+03 -4.815762974251e+03 1.377893840052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.81310152e-02 -1.96723105e-02 -1.53688927e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000484188 -0.060520715 0.015557624 -0.007710170 0.054593774 0.016007232 -0.022393240 0.019634517 -0.007030237 0.022805759 -0.020390890 -0.008725815 0.011962083 0.015401956 -0.000980975 -0.008301992 -0.014914147 -0.001040459 -0.011056824 0.017268841 -0.004199611 0.058031135 0.015656741 -0.002102166 -0.002904723 -0.007996246 -0.001101086 -0.032219841 -0.015024728 -0.001949151 -0.067956744 0.010241686 -0.005550028 0.049328988 -0.010694499 0.009775109 -0.015335734 0.003038169 0.011421360 0.020749330 -0.003747025 -0.017789160 -0.005088852 0.003326241 -0.001549625 0.005124964 -0.003401502 -0.001970439 0.004381262 0.002943676 -0.000564852 -0.003483758 -0.005226782 -0.001167074 -0.004543706 0.001761485 0.000577932 0.002247835 -0.000908392 0.009263477 0.007742482 -0.001488817 -0.000966760 -0.001862440 0.000446658 -0.005915298 0.067956744 0.019117036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1257.29935526027 -1257.30000528257 -0.000650022305 -1257.30000964214 -0.000004359570 -1257.30000899055 0.000000651592 -1257.30001172463 -0.000002734082 -1257.30008364634 -0.000071921702 -1257.30008372451 -0.000000078173 -1257.30008346673 0.000000257785 -1257.30008380667 -0.000000339946 -1257.30008381466 -0.000000007993 -1257.30008381495 -0.000000000290 -1257.30008381502 -0.000000000069 -1257.30008381506 -0.000000000038 -1257.30008381505 0.000000000007 -1257.30008382 14 1.252716039045e+03 -4.761571426652e+03 1.351545046583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.125318 -88.123913 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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0.75916 0.45532 0.90710 0.91459 0.78909 0.03623 0.05138 0.23148 1.17444 0.81418 0.75760 0.63730 0.90816 0.86023 0.82188 0.17354 0.06546 0.29823 1.17439 0.81382 0.75100 0.27573 0.93994 0.84211 0.80405 -0.07862 0.21699 0.17775 1.17450 0.81386 0.75819 0.35393 0.94623 0.78578 0.81530 -0.02260 0.16027 0.19629 1.17439 0.81419 0.75682 0.47590 0.89202 0.93968 0.78493 0.00745 0.07155 0.24019 1.17447 0.81424 0.75832 0.59759 0.92812 0.92876 0.73588 0.15008 0.19243 0.26774 0.51045 0.23558 0.51024 0.23471 0.51028 0.22383 0.51069 0.24157 0.50668 0.22528 0.50913 0.25999 0.51206 0.26789 0.51099 0.25526 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S C C C C C C C C C C C C H H H H H H H H 0.223785 0.241366 -0.058538 -0.082960 -0.283461 -0.292462 -0.285297 -0.190153 -0.132981 -0.511017 0.082846 0.018238 -0.157136 -0.547607 0.253971 0.255056 0.265892 0.247740 0.268040 0.230876 0.220056 0.233747 0.00000 -1.97085243e-01 -2.62153984e-02 8.08757662e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5009 -0.0666 0.0206 0.5058 -72.6986 -86.9043 -102.9797 1.4921 -0.6416 -3.2889 14.8289 0.6232 -15.4521 1.4921 -0.6416 -3.2889 82.2156 3.2540 33.6336 29.0828 -23.1501 12.2669 26.1334 2.6081 9.9010 -0.3843 -5736.1672 -617.5976 -153.5719 63.2532 -2.1936 143.1842 33.7054 17.2107 57.9584 -1176.2207 -1357.2850 -144.9660 -33.9639 -3.4770 41.3841 0 -1257.3000838 3.631E-9 7.794E-5 11.0249351,0.4633489,-11.4882841,1.1093085,-0.4770399,-2.4452079 C01 [X(C12H8S2)] -0.1970852 -0.0262154 0.0080876 @ -0.000171656 -0.000042347 -0.000014138 -0.000126079 -0.000147439 0.000072993 0.000186607 -0.000013860 -0.000004466 -0.000071044 -0.000044200 -0.000016979 -0.000153254 -0.000007389 0.000035297 0.000048904 0.000037956 -0.000012404 0.000089613 -0.000136638 -0.000023832 0.000168325 0.000269037 0.000000407 -0.000100690 -0.000040978 0.000041979 0.000189372 0.000227997 -0.000093283 -0.000054492 -0.000045932 0.000030039 0.000021980 -0.000052790 -0.000032390 -0.000007024 -0.000007469 0.000009036 0.000012605 0.000007539 -0.000004501 0.000023723 0.000009858 -0.000000217 -0.000001065 -0.000001095 0.000002208 -0.000032076 0.000023244 -0.000007910 0.000010856 -0.000001227 -0.000001138 -0.000025579 -0.000054990 0.000006509 -0.000013098 0.000008382 0.000005994 0.000006030 0.000007435 -0.000001837 -0.000001955 0.000004908 0.000008630 208.25839999999994 AuxInfo=1/0/N:14,13,12,9,11,6,7,5,10,8,4,3,2,1/CRV:1.3,2.3,3.2,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22SSC3C3C3C3C3C3C3C3C2C2C3C3HHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s7;s6;s2s9;s8;s11;s12;s13;s5;s6;s7;s9;s10;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000070813 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H8S2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.25839999999994 0 1 AuxInfo=1/0/N:14,13,12,9,11,6,7,5,10,8,4,3,2,1/CRV:1.3,2.3,3.2,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22SSC3C3C3C3C3C3C3C3C2C2C3C3HHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s7;s6;s2s9;s8;s11;s12;s13;s5;s6;s7;s9;s10;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12665.inp" -scrdir="/scratch/" chk=000070813-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 000070813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 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| 0.000248 0.000083 0.015165 0.005519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.058141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.0102183846 172 392 172 56 56 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.25839999999994 AuxInfo=1/0/N:14,13,12,9,11,6,7,5,10,8,4,3,2,1/CRV:1.3,2.3,3.2,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22SSC3C3C3C3C3C3C3C3C2C2C3C3HHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s7;s6;s2s9;s8;s11;s12;s13;s5;s6;s7;s9;s10;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.540350 0.000000 1.815254 2.838983 0.000000 2.832019 1.822510 1.442893 0.000000 2.651483 3.287519 1.401104 2.570291 0.000000 3.287548 2.649475 2.570898 1.397823 3.879545 0.000000 2.658885 4.707218 2.379048 3.779206 1.425370 4.940582 0.000000 1.830548 5.355538 2.590207 4.002528 2.377679 4.857812 1.402189 0.000000 4.717438 2.642980 3.784571 2.381026 4.939355 1.436924 6.152372 6.225365 0.000000 5.329449 1.793956 3.975900 2.565903 4.822541 2.362516 6.184430 6.560322 1.386668 0.000000 2.812901 6.752689 3.960378 5.338945 3.739387 6.062131 2.537534 1.401763 7.470413 7.904754 0.000000 3.903233 7.994743 5.190710 6.547399 4.968997 7.189120 3.704984 2.647069 8.613974 9.111783 1.245320 0.000000 5.219796 9.411979 6.598086 7.933353 6.386189 8.501409 5.094006 4.069691 9.935185 10.492171 2.668199 1.423244 0.000000 6.386390 10.351826 7.600109 8.990016 7.185541 9.671472 5.803479 5.012918 11.094318 11.555598 3.651442 2.483265 1.369681 0.000000 3.707410 2.956211 2.189266 2.904746 1.093333 4.300855 2.220395 3.403386 5.108246 4.687237 4.711814 5.912200 7.310992 8.005940 0.000000 2.966729 3.708123 2.912046 2.189136 4.310780 1.093593 5.124926 4.734698 2.232398 3.389714 5.770670 6.797638 8.025858 9.268920 4.941707 0.000000 3.712439 5.450713 3.407421 4.753682 2.227683 5.978291 1.092016 2.182357 7.134580 7.045553 2.872363 3.831463 5.100942 5.560851 2.632616 6.208762 0.000000 5.460885 3.697513 4.757745 3.407139 5.977385 2.233704 7.136752 7.088221 1.092407 2.182720 8.263911 9.357075 10.628136 11.839186 6.192553 2.638881 8.146754 0.000000 6.412418 2.507297 5.005057 3.624960 5.738395 3.419327 7.133993 7.595226 2.241379 1.088439 8.954627 10.170315 11.558295 12.602016 5.461522 4.404447 7.937098 2.672940 0.000000 5.455330 9.856632 7.017752 8.264064 7.006264 8.663505 5.814255 4.632176 10.098539 10.784722 3.284796 2.142941 1.100219 2.130632 7.996050 8.062506 5.971407 10.698339 11.866820 0.000000 7.345782 11.410706 8.637156 10.009225 8.266989 10.632355 6.892267 6.059498 12.063152 12.574517 4.677149 3.464325 2.146161 1.094642 9.098123 10.171851 6.652928 12.770925 13.629692 2.459392 0.000000 6.544136 10.177215 7.532546 8.961517 6.924800 9.780962 5.503915 4.964193 11.174997 11.507944 3.731464 2.780463 2.156141 1.094794 7.635277 9.495953 5.068115 11.991972 12.522878 3.117463 1.872935 0.000000 C12H8S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.25839999999994 AuxInfo=1/0/N:14,13,12,9,11,6,7,5,10,8,4,3,2,1/CRV:1.3,2.3,3.2,4.3,5.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22SSC3C3C3C3C3C3C3C3C2C2C3C3HHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s1s7;s6;s2s9;s8;s11;s12;s13;s5;s6;s7;s9;s10;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3258212 0.1946732 0.1796378 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= 5886 NPrTT= 29236 LenC2= 4971 LenP2D= 15977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.24D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 160 160 160 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1256.94461742203 -1256.99413708142 -0.049519659397 -1257.26420692573 -0.270069844304 -1257.25695830215 0.007248623574 -1257.28650672086 -0.029548418703 -1257.29973382857 -0.013227107710 -1257.30013136744 -0.000397538876 -1257.30013749703 -0.000006129584 -1257.30014712350 -0.000009626470 -1257.30012855066 0.000018572840 -1257.30012807876 0.000000471899 -1257.30012853192 -0.000000453158 -1257.30012873719 -0.000000205269 -1257.30012877226 -0.000000035077 -1257.30012877462 -0.000000002355 -1257.30012877472 -0.000000000101 -1257.30012877474 -0.000000000015 -1257.30012877474 -0.000000000005 -1257.30012877 18 1.252715793147e+03 -4.761570790156e+03 1.351544649849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280471. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.41D-15 1.45D-09 XBig12= 3.00D+03 5.23D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.41D-15 1.45D-09 XBig12= 6.48D+02 6.32D+00. 66 vectors produced by pass 2 Test12= 9.41D-15 1.45D-09 XBig12= 3.81D+00 2.67D-01. 66 vectors produced by pass 3 Test12= 9.41D-15 1.45D-09 XBig12= 2.67D-03 7.54D-03. 60 vectors produced by pass 4 Test12= 9.41D-15 1.45D-09 XBig12= 7.88D-07 9.87D-05. 14 vectors produced by pass 5 Test12= 9.41D-15 1.45D-09 XBig12= 1.01D-10 1.48D-06. 2 vectors produced by pass 6 Test12= 9.41D-15 1.45D-09 XBig12= 1.08D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 340 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 483.510 -10.578 149.297 -0.086 0.022 59.233 1145.775 -23.001 356.958 -0.280 0.071 84.100 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737.700S Fri Jun 9 01:49:24 2017 -88.12533 -88.12392 -9.96055 -9.95734 -9.95523 -9.93883 -9.93521 -9.92561 -9.92414 -9.92364 -9.92137 -9.92083 -9.91988 -9.91102 -7.72685 -7.72523 -5.74890 -5.74746 -5.74402 -5.74266 -5.73825 -5.73625 -0.82536 -0.80606 -0.73781 -0.71626 -0.68962 -0.68067 -0.67139 -0.64103 -0.58065 -0.55161 -0.53541 -0.50710 -0.48541 -0.47868 -0.45263 -0.44052 -0.40225 -0.39567 -0.37944 -0.37372 -0.36680 -0.36451 -0.34504 -0.34011 -0.33975 -0.32307 -0.30701 -0.30673 -0.26700 -0.24585 -0.23927 -0.23284 -0.22310 -0.17967 -0.10223 -0.06078 -0.03438 -0.02113 -0.01964 0.00146 0.01120 0.03911 0.04490 0.07299 0.10887 0.11017 0.11289 0.11794 0.12603 0.13185 0.13660 0.15148 0.17011 0.17122 0.18810 0.19781 0.21970 0.22351 0.23771 0.24648 0.25928 0.25960 0.26466 0.27220 0.28262 0.28415 0.28710 0.28970 0.30862 0.32558 0.32871 0.34701 0.35274 0.35344 0.36263 0.36701 0.37417 0.38055 0.39829 0.40716 0.41331 0.41902 0.43876 0.44449 0.44753 0.45562 0.45996 0.48375 0.48439 0.50865 0.52127 0.53322 0.54419 0.54967 0.56991 0.57720 0.59100 0.59334 0.59671 0.61648 0.64547 0.65203 0.71901 0.73223 0.77626 0.80093 0.84017 0.86214 0.87216 0.88364 0.90271 0.91152 0.94758 0.96108 0.99167 0.99307 1.05312 1.07206 1.09482 1.12387 1.15699 1.16924 1.17811 1.19294 1.21736 1.33004 1.36300 1.39620 5.07798 5.09166 5.11961 5.14087 5.22459 5.26411 7.45727 7.54766 22.26075 22.36605 22.44680 22.49270 22.52382 22.57366 22.61923 22.66523 22.67888 22.72971 22.76053 22.81900 191.72289 191.83028 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S C C C C C C C C C C C C H H H H H H H H 0.223859 0.241441 -0.058645 -0.082966 -0.283463 -0.292458 -0.285255 -0.190116 -0.132958 -0.511021 0.082824 0.018228 -0.157141 -0.547603 0.253941 0.255027 0.265868 0.247726 0.268025 0.230891 0.220043 0.233754 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S C C C C C C C C C C C C 0.223859 0.241441 -0.058645 -0.082966 -0.029522 -0.037431 -0.019387 -0.190116 0.114768 -0.242996 0.082824 0.018228 0.073750 -0.093806 0.00000 1.95833087e-01 -3.47566975e-02 -4.63883957e-04 4.83510008e+02 -1.05776808e+01 1.49297314e+02 -8.57831147e-02 2.15174918e-02 5.92333873e+01 -0.0023 -0.0017 0.0009 2.7418 5.1648 14.4487 29.1346 38.9219 45.1648 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 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