Gaussian 09 GINC-KIMIK2029 CBGUSER 000189028 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 120.0624 0 1 AuxInfo=1/0/N:9,7,6,4,5,8,1,2,3/CRV:5.3,6.3,7.1,9.1/rA:19O1OO1CC3CCC3CHHHHHHHHHH/rB:;;;s1s4;s5;s4;s2s3s4;s6;s4;s6;s6;s7;s7;s7;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6117.inp" -scrdir="/scratch/" chk=000189028.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 000189028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 4 5 6 6 6 7 7 7 9 9 9 5 8 19 8 5 7 8 10 6 9 11 12 13 14 15 16 17 18 1.2058 1.3732 0.9967 1.2091 1.5478 1.5263 1.5064 1.1297 1.5053 1.5223 1.1113 1.1173 1.0993 1.099 1.0982 1.0957 1.0993 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 7 7 8 1 1 4 5 5 5 9 9 11 4 4 4 13 13 14 2 2 3 6 6 6 16 16 17 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 19 7 8 10 8 10 10 4 6 6 9 11 12 11 12 12 13 14 15 14 15 15 3 4 4 16 17 18 17 18 18 112.8815 110.4835 112.1737 107.0334 109.6078 108.8016 108.6391 118.1998 124.9681 116.8106 112.0014 109.0171 110.3907 110.3081 110.2185 104.6473 111.1376 111.0271 112.2807 106.8607 107.4336 107.8561 119.9162 109.5385 130.5442 111.3243 111.4461 111.5033 108.0036 107.6956 106.6464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 7 7 8 8 10 10 5 5 5 8 8 8 10 10 10 5 5 7 7 10 10 1 1 1 4 4 4 5 5 5 11 11 11 12 12 12 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 3 4 1 6 1 6 1 6 13 14 15 13 14 15 13 14 15 2 3 2 3 2 3 9 11 12 9 11 12 16 17 18 16 17 18 16 17 18 -0.1353 179.5305 112.6004 -65.7986 -124.7783 56.8227 -5.7117 175.8894 -171.4477 -52.6465 68.1849 64.4436 -176.7552 -55.9238 -54.2215 64.5798 -174.5888 132.1065 -48.2747 -104.7777 74.8411 13.9879 -166.3934 13.1787 -109.1789 136.3987 -168.5432 69.0993 -45.3232 -174.2325 -53.5805 65.4688 -52.6135 68.0384 -172.9122 62.4504 -176.8977 -57.8483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 14080 LenC2= 2693 LenP2D= 9755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00184 0.00377 0.00436 0.00576 0.02045 0.02835 0.03977 0.04532 0.04952 0.05322 0.05530 0.05572 0.05618 0.05632 0.05720 0.06008 0.09546 0.13078 0.14051 0.15276 0.15894 0.16003 0.16051 0.16063 0.16120 0.16935 0.17316 0.21834 0.22695 0.25050 0.25587 0.26527 0.28965 0.30080 0.31368 0.31605 0.31878 0.32194 0.32580 0.33704 0.33771 0.33792 0.33889 0.34111 0.34122 0.36591 0.47911 0.49237 0.79178 1.00699 RFO step: Lambda=-1.04522204D-07. 1 2 3 0.00194877 0.00000181 0.00000000 0.00000140 0.00000052 0.00000052 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 2.37301 2.64319 1.88328 2.36758 2.95504 2.93185 2.87840 2.08218 2.88270 2.90752 2.09859 2.09395 2.08612 2.08607 2.08348 2.08671 2.08451 2.08593 1.90916 1.94901 1.91010 1.85173 1.92302 1.93914 1.88864 2.08416 2.14516 2.05370 1.98018 1.87310 1.89484 1.92405 1.95451 1.82934 1.92252 1.92763 1.93895 1.88443 1.88386 1.90508 2.13214 1.94375 2.20719 1.92762 1.93723 1.93743 1.89720 1.89151 1.87111 0.01763 -3.10911 2.19661 -0.92548 -1.95256 1.20853 0.08140 -3.04069 -3.00101 -0.92096 1.19564 1.15559 -3.04754 -0.93095 -0.93737 1.14269 -3.02390 1.80817 -1.31780 -2.32553 0.83169 -0.20229 2.95493 0.19013 -1.93967 2.37504 -2.97169 1.18168 -0.78678 -3.10387 -0.99837 1.08083 -1.00267 1.10284 -3.10115 1.02678 3.13228 -1.07171 0.00000 -0.00007 -0.00001 -0.00001 -0.00007 0.00005 0.00009 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00004 0.00000 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00005 0.00003 -0.00009 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00016 -0.00003 -0.00007 -0.00058 0.00038 -0.00008 0.00003 -0.00015 0.00004 0.00004 0.00000 -0.00004 -0.00003 -0.00006 -0.00001 0.00002 0.00003 -0.00002 0.00005 0.00027 0.00026 -0.00050 -0.00033 0.00031 0.00007 -0.00010 0.00003 0.00003 0.00006 0.00032 -0.00016 -0.00013 -0.00012 -0.00023 -0.00018 -0.00008 0.00014 0.00016 0.00020 0.00004 0.00015 -0.00020 0.00003 0.00001 0.00004 0.00000 -0.00004 -0.00005 -0.00029 -0.00006 -0.00006 -0.00025 -0.00049 -0.00068 0.00015 -0.00005 -0.00136 -0.00145 -0.00137 -0.00138 -0.00147 -0.00139 -0.00122 -0.00130 -0.00123 -0.00055 -0.00031 -0.00065 -0.00041 -0.00117 -0.00093 0.00132 0.00146 0.00142 0.00152 0.00166 0.00162 0.00035 0.00038 0.00035 0.00033 0.00036 0.00033 0.00000 0.00003 0.00000 0.00001 -0.00005 0.00002 0.00002 0.00006 0.00001 0.00032 -0.00009 0.00011 0.00005 0.00001 -0.00003 0.00003 0.00003 0.00000 0.00003 0.00001 0.00002 0.00028 0.00001 0.00001 0.00008 0.00007 0.00001 -0.00019 0.00008 -0.00003 -0.00006 0.00002 -0.00014 0.00013 -0.00013 0.00003 0.00008 0.00002 0.00004 0.00003 0.00000 -0.00008 -0.00001 0.00011 0.00004 -0.00015 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00004 -0.00002 0.00022 -0.00099 -0.00061 -0.00088 -0.00051 -0.00105 -0.00068 -0.00040 -0.00036 -0.00033 -0.00047 -0.00043 -0.00040 -0.00028 -0.00025 -0.00021 -0.00078 -0.00053 -0.00071 -0.00046 -0.00078 -0.00053 0.00150 0.00175 0.00166 0.00112 0.00137 0.00127 0.00002 0.00000 0.00004 -0.00024 -0.00025 -0.00021 -0.00019 -0.00021 -0.00017 0.00000 -0.00022 -0.00001 -0.00005 -0.00052 0.00039 0.00024 -0.00006 -0.00004 0.00009 0.00006 -0.00003 -0.00001 0.00000 -0.00006 0.00001 0.00002 0.00005 0.00026 0.00006 0.00028 0.00034 -0.00043 -0.00033 0.00012 0.00015 -0.00012 -0.00003 0.00005 -0.00008 0.00046 -0.00029 -0.00010 -0.00004 -0.00021 -0.00014 -0.00005 0.00014 0.00008 0.00019 0.00015 0.00019 -0.00035 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00032 0.00016 -0.00105 -0.00087 -0.00137 -0.00118 -0.00091 -0.00072 -0.00176 -0.00180 -0.00169 -0.00185 -0.00190 -0.00179 -0.00150 -0.00155 -0.00144 -0.00133 -0.00084 -0.00136 -0.00087 -0.00195 -0.00147 0.00283 0.00322 0.00308 0.00264 0.00303 0.00289 0.00038 0.00039 0.00039 0.00010 0.00011 0.00012 -0.00019 -0.00018 -0.00017 2.37302 2.64297 1.88327 2.36753 2.95452 2.93224 2.87864 2.08212 2.88266 2.90760 2.09865 2.09393 2.08612 2.08607 2.08342 2.08673 2.08453 2.08599 1.90942 1.94907 1.91038 1.85207 1.92259 1.93881 1.88875 2.08430 2.14503 2.05367 1.98023 1.87302 1.89530 1.92377 1.95441 1.82930 1.92231 1.92748 1.93891 1.88457 1.88394 1.90527 2.13229 1.94394 2.20684 1.92764 1.93724 1.93745 1.89720 1.89148 1.87110 0.01732 -3.10896 2.19555 -0.92635 -1.95393 1.20735 0.08049 -3.04141 -3.00277 -0.92276 1.19394 1.15373 -3.04944 -0.93273 -0.93887 1.14114 -3.02534 1.80683 -1.31864 -2.32689 0.83082 -0.20425 2.95346 0.19296 -1.93646 2.37813 -2.96906 1.18471 -0.78389 -3.10349 -0.99798 1.08123 -1.00257 1.10295 -3.10103 1.02658 3.13210 -1.07188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000023 0.005205 0.001949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.347139e-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 2 2 3 4 4 4 4 5 6 6 6 7 7 7 9 9 9 5 8 19 8 5 7 8 10 6 9 11 12 13 14 15 16 17 18 1.2557 1.3987 0.9966 1.2529 1.5637 1.5515 1.5232 1.1018 1.5255 1.5386 1.1105 1.1081 1.1039 1.1039 1.1025 1.1042 1.1031 1.1038 -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 = 0.0001|-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 8 5 5 5 7 7 8 1 1 4 5 5 5 9 9 11 4 4 4 13 13 14 2 2 3 6 6 6 16 16 17 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 19 7 8 10 8 10 10 4 6 6 9 11 12 11 12 12 13 14 15 14 15 15 3 4 4 16 17 18 17 18 18 109.387 111.67 109.4408 106.0961 110.181 111.1043 108.2109 119.4134 122.9084 117.6682 113.4558 107.3207 108.5666 110.2402 111.9851 104.8135 110.152 110.4448 111.0938 107.9699 107.937 109.1533 122.1625 111.3688 126.4625 110.4443 110.9951 111.0068 108.7018 108.3757 107.2068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 7 7 8 8 10 10 5 5 5 8 8 8 10 10 10 5 5 7 7 10 10 1 1 1 4 4 4 5 5 5 11 11 11 12 12 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 3 4 1 6 1 6 1 6 13 14 15 13 14 15 13 14 15 2 3 2 3 2 3 9 11 12 9 11 12 16 17 18 16 17 18 16 17 1.0104 -178.1391 125.8562 -53.0263 -111.8736 69.2438 4.6637 -174.2188 -171.9455 -52.7669 68.5051 66.2102 -174.6112 -53.3392 -53.7073 65.4713 -173.2567 103.6004 -75.5044 -133.2431 47.6522 -11.5905 169.3048 10.8939 -111.1351 136.08 -170.2655 67.7055 -45.0795 -177.8387 -57.2022 61.9271 -57.4485 63.188 -177.6828 58.8299 179.4664 -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 0 120.0624 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0.01349 0.05646 -0.00789 0.03082 0.06117 0.05973 -0.01624 0.00545 0.06434 -0.03414 0.03485 -0.02614 -0.00238 0.02029 -0.07230 -0.01561 -0.00155 -0.00870 0.16395 -0.14811 -0.03205 0.07258 0.06088 0.25290 0.09491 0.19445 -0.19419 -0.28230 0.42401 0.23179 0.22190 0.06855 0.30280 -0.47741 -0.36863 0.12957 0.80358 0.33905 -0.04650 0.06098 -0.03902 0.11869 0.05016 -0.17067 0.18620 -0.33164 0.09808 -0.38893 0.06814 -0.41707 -0.01053 0.00641 -0.00080 0.00180 0.00020 0.00047 -0.02422 0.01268 -0.00524 0.00037 -0.00011 -0.00004 -0.00049 0.00040 0.00148 0.00005 0.00027 0.00003 0.01070 -0.00260 -0.00556 -0.01879 0.00793 0.04987 -0.04491 -0.07109 -0.06355 -0.00743 -0.00282 -0.01007 0.04998 0.00758 -0.00440 -0.03504 0.00567 0.02463 0.04648 -0.09252 -0.02288 -0.01953 0.01433 0.00417 -0.02053 -0.04539 -0.07164 0.06699 1.32300 0.28461 0.14588 0.38181 0.47646 -0.05297 -0.22661 -0.00229 -0.14118 -0.41785 0.39545 0.04585 -0.08479 0.04130 0.04190 0.53581 -0.00435 0.18977 0.37452 0.23153 0.16956 -0.01109 0.31763 0.07624 0.14346 -0.21570 0.44071 -0.03191 -0.45224 0.18091 0.04980 -0.19159 0.35432 0.12774 0.00178 -0.02102 0.05577 -0.16968 -0.07248 -0.16156 0.05720 0.78827 -1.44599 -0.71960 -0.77556 -0.20997 -0.48589 0.33399 0.29154 0.68997 -0.38058 -0.17662 0.37755 0.04488 -0.16941 0.08719 0.13126 -0.10835 -0.12907 -0.48254 0.10021 0.34027 0.06610 0.36564 -0.01104 -0.04164 0.00103 -0.02150 -0.06392 0.00354 -0.00194 0.00578 0.00066 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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|18 H 1S|2S|19 H 1S|2S 1.13247 0.85919 0.97778 0.83450 1.29337 1.06650 1.04231 0.37385 0.29603 0.27952 1.13233 0.85941 0.95295 0.87317 1.10262 1.17651 1.18396 0.32443 0.39084 0.41433 1.13245 0.85923 0.97340 0.82705 1.20005 1.10076 1.11396 0.41536 0.21685 0.37417 1.17425 0.81401 0.72542 0.64561 0.88094 0.87001 0.91203 0.05680 0.09219 0.08564 1.17462 0.81384 0.79424 0.35203 0.90428 0.79079 0.77524 -0.00624 0.09787 0.10444 1.17419 0.81421 0.72339 0.63018 0.89617 0.91195 0.89758 0.08719 0.18529 0.17385 1.17420 0.81434 0.72545 0.70360 0.93613 0.92857 0.86029 0.24465 0.22393 0.12134 1.17459 0.81390 0.80913 0.22484 0.79001 0.92019 0.75487 0.11119 0.10643 0.13271 1.17420 0.81438 0.72409 0.68416 0.86693 0.93298 0.92556 0.13357 0.22634 0.21371 0.49708 0.21751 0.50572 0.25684 0.49799 0.21043 0.51114 0.24465 0.51120 0.24454 0.51205 0.24906 0.51402 0.26743 0.51029 0.25502 0.51225 0.26237 0.47036 0.15244 -1.7426 -0.4158 -1.5285 2.3550 -51.1312 -57.4922 -55.2899 -1.8734 -5.7382 -6.9018 3.5066 -2.8544 -0.6522 -1.8734 -5.7382 -6.9018 -40.9137 -9.9233 -83.7355 -13.1349 -23.5110 -24.2252 -16.8386 -18.7326 -28.8350 3.8228 -988.3852 -395.0096 -354.2272 32.4005 -9.5695 -15.8840 -8.2025 16.6038 -21.9297 -228.2514 -222.0069 -120.0051 -41.4118 -10.5749 7.9230 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:9,7,6,4,5,8,1,2,3/CRV:5.3,6.3,7.1,9.1/rA:19O1OO1CC3CCC3CHHHHHHHHHH/rB:;;;s1s4;s5;s4;s2s3s4;s6;s4;s6;s6;s7;s7;s7;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.859934 0.000000 4.260908 2.322019 0.000000 2.439452 2.414348 2.481537 0.000000 1.255745 3.360612 3.196885 1.563742 0.000000 2.446508 4.320262 3.301785 2.643420 1.525461 0.000000 3.564265 3.607108 3.002635 1.551469 2.577608 3.107232 0.000000 3.413585 1.398715 1.252868 1.523185 2.520101 3.199387 2.521444 0.000000 2.852079 5.425386 4.579653 3.995751 2.561788 1.538592 4.593497 4.496262 0.000000 2.487724 2.402510 3.317597 1.101841 2.148195 3.526453 2.202761 2.140827 4.708868 0.000000 3.079695 4.960830 3.750829 2.931857 2.137526 1.110527 2.817661 3.712874 2.186955 3.836821 0.000000 3.219687 3.999126 2.518704 2.783854 2.152041 1.108073 3.228982 2.798501 2.207167 3.799892 1.757933 0.000000 4.425340 3.666477 3.310894 2.192218 3.530499 4.168936 1.103930 2.821490 5.669939 2.508299 3.900694 4.164704 0.000000 3.535353 4.482538 4.032919 2.195938 2.772264 3.300585 1.103902 3.481746 4.626594 2.586577 2.784180 3.732879 1.785832 0.000000 4.075566 4.034801 2.728853 2.203149 2.907511 2.878228 1.102531 2.732278 4.387728 3.116723 2.440883 2.756440 1.784352 1.798004 0.000000 3.938340 6.233304 5.045336 4.816187 3.511587 2.184837 5.198151 5.199212 1.104242 5.637680 2.515002 2.548983 6.272723 5.237250 4.781188 0.000000 2.728908 5.977138 5.396714 4.336389 2.813244 2.190935 4.885853 5.120950 1.103073 4.875777 2.559561 3.122279 5.973946 4.680520 4.845205 1.793668 0.000000 2.917654 5.230963 4.635444 4.266170 2.849936 2.191654 5.159616 4.522723 1.103829 4.881479 3.109428 2.573407 6.177335 5.327772 5.028502 1.790612 1.776399 0.000000 4.687082 0.996589 2.399553 3.283360 4.143680 4.897244 4.361726 1.968508 5.941791 3.390011 5.584667 4.385784 4.361450 5.318554 4.619590 6.660531 6.608725 5.651002 0.000000 2.2153451 1.0184879 1.0121096 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 14080 LenC2= 2690 LenP2D= 9734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -459.458239908982 -459.550985835187 -0.092745926204 -459.643921066360 -0.092935231174 -459.053985156681 0.589935909680 -459.677859197563 -0.623874040883 -459.735639090489 -0.057779892925 -459.738239122035 -0.002600031547 -459.738357300251 -0.000118178216 -459.738375887009 -0.000018586757 -459.738377140875 -0.000001253866 -459.738333589388 0.000043551486 -459.738333614937 -0.000000025549 -459.738333620520 -0.000000005583 -459.738333639122 -0.000000018602 -459.738333641454 -0.000000002332 -459.738333641508 -0.000000000054 -459.738333641508 0.000000000000 -459.738333641516 -0.000000000008 -459.738333642 18 4.581583079010e+02 -2.004764593281e+03 6.225995712005e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19654738. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.85602371e-01 -1.63596912e-01 -6.01342059e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.043560373 0.043740788 0.049097693 -0.021614021 0.011651989 0.020948254 0.018248577 -0.059502817 -0.033048246 -0.001238011 0.011003274 0.015562113 -0.045547462 -0.036616853 -0.041533870 0.003396801 -0.013912101 -0.006892099 -0.004467997 0.006006171 -0.014480208 -0.012612490 0.041660585 0.023037635 0.009307636 0.001536354 0.000434122 0.004905393 -0.011937926 -0.010248772 -0.001049442 0.001315354 0.001307744 0.000694410 0.008147234 0.000253937 -0.003525418 -0.000025180 0.000911162 0.002583233 0.002929941 0.000373768 0.001050002 -0.003081543 -0.002356600 0.001850133 -0.003710659 -0.004038018 0.001467579 0.002782146 0.000007016 -0.000692082 -0.001752723 0.003938243 0.003682787 -0.000234033 -0.003273877 0.059502817 0.019304428 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -459.749821678317 -459.749848729969 -0.000027051651 -459.749848294638 0.000000435331 -459.749848970009 -0.000000675372 -459.749849111773 -0.000000141764 -459.749849121631 -0.000000009858 -459.749849122378 -0.000000000747 -459.749849122433 -0.000000000055 -459.749849122451 -0.000000000018 -459.749849122 9 4.576108807034e+02 -1.991000789676e+03 6.160517355458e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19653642. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 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 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 -18.824401 -18.780862 -18.770202 -10.051827 -10.003786 -9.940084 -9.912737 -9.911214 -9.888469 -1.030421 -0.966615 -0.949992 -0.750096 -0.705203 -0.629788 -0.600781 -0.554249 -0.484971 -0.465582 -0.436656 -0.428650 -0.414039 -0.395933 -0.389850 -0.365933 -0.355812 -0.350881 -0.340199 -0.330101 -0.322521 -0.317663 -0.305498 -0.288033 -0.247397 -0.212021 -0.088128 -0.051849 0.027694 0.074789 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0.02739 -0.02727 0.03649 0.03347 -0.03119 -0.00458 -0.00621 0.01633 0.04169 0.01247 0.06222 0.03511 0.03963 -0.04124 -0.00165 -0.05274 -0.05029 0.01829 -0.01417 -0.01561 0.04178 -0.06796 0.01739 0.08598 -0.05548 0.07040 0.13148 0.04261 0.01031 0.29141 -0.05215 0.00816 -0.30716 -0.17930 -0.16613 0.30749 -0.33126 -0.06274 0.41146 0.08579 0.14472 0.60472 -0.68094 -0.09294 -0.35254 0.36187 0.17693 -0.07919 -0.10906 0.25619 -0.07452 -0.06292 -0.29162 0.04998 -0.43558 -0.12730 -0.38848 -0.01360 -0.00831 -0.00071 0.00030 0.00059 0.00065 -0.02595 -0.00555 0.01069 0.00039 -0.00003 0.00000 -0.00048 0.00009 0.00150 0.00012 0.00039 0.00001 0.00955 -0.00353 0.00399 -0.01899 0.00884 0.04675 -0.03761 0.07655 -0.06057 -0.01623 0.00048 -0.02588 -0.03756 0.02631 -0.00776 -0.03651 0.02856 0.04903 0.04561 -0.08129 -0.00802 -0.01449 0.01565 0.00744 0.02053 -0.03124 0.04290 0.06292 1.25725 0.42074 0.07405 0.65118 -0.25344 0.15022 -0.13901 0.03429 -0.17736 0.34996 0.41061 -0.14645 -0.02888 0.00600 0.23708 0.26536 0.17729 0.35978 0.31242 0.32097 0.13981 0.06403 -0.14035 0.19902 0.28614 -0.25734 0.08405 -0.02652 -0.56937 0.39633 0.24581 0.24234 0.11293 0.21158 0.05901 0.06707 -0.12004 0.21147 0.08354 0.16342 0.33068 0.50231 -0.95017 1.42026 0.29356 -0.57099 -0.15563 -0.44266 -0.74127 -0.02115 0.76067 0.30881 -0.27949 0.04782 -0.15976 0.03864 0.07626 -0.06819 -0.11327 -0.47782 0.07096 0.33943 0.20887 0.30483 -0.00301 0.03505 -0.01972 -0.02980 -0.06022 0.01100 -0.00593 0.00098 -0.00076 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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|18 H 1S|2S|19 H 1S|2S 1.13256 0.85911 0.98098 0.86068 1.27700 1.03860 1.04495 0.39087 0.33056 0.27184 1.13239 0.85933 0.95824 0.88552 1.17319 1.15417 1.11138 0.41254 0.37256 0.34064 1.13254 0.85915 0.97690 0.85158 1.11450 1.10206 1.15730 0.40609 0.26901 0.37111 1.17428 0.81401 0.72614 0.64970 0.86169 0.87270 0.91486 0.06600 0.09411 0.06794 1.17474 0.81383 0.79658 0.37771 0.88368 0.74218 0.79298 0.00039 0.12515 0.08753 1.17423 0.81422 0.72483 0.63389 0.88932 0.90533 0.89475 0.09234 0.17841 0.16606 1.17423 0.81438 0.72406 0.71653 0.93169 0.93091 0.84724 0.24041 0.21984 0.12460 1.17469 0.81391 0.80854 0.26001 0.75792 0.89000 0.76985 0.15278 0.11371 0.08630 1.17423 0.81439 0.72387 0.69318 0.85963 0.92793 0.92248 0.13762 0.22255 0.20409 0.50749 0.20822 0.50615 0.25293 0.50483 0.22118 0.50933 0.25463 0.50951 0.25841 0.50900 0.24255 0.51025 0.27552 0.50836 0.25797 0.50929 0.26456 0.47236 0.14895 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.187156 -0.399957 -0.240254 -0.241436 0.205239 -0.473381 -0.723881 0.172288 -0.679975 0.284293 0.240921 0.273994 0.236033 0.232078 0.248451 0.214231 0.233673 0.226151 0.378689 0.00000 -4.39619872e-01 -1.15331039e-01 -6.10614938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1174 -0.2931 -1.5520 1.9348 -51.8028 -55.5595 -57.3389 -2.6142 -7.1488 -8.3985 3.0976 -0.6591 -2.4385 -2.6142 -7.1488 -8.3985 -26.9571 -11.6666 -92.0867 -9.0116 -15.6482 -24.1625 -17.8051 -22.8458 -25.5290 5.9957 -985.1708 -355.7557 -448.6165 13.3849 -12.4703 -12.7441 -9.8750 1.2633 -34.2320 -221.4739 -231.1224 -121.0301 -39.1338 -15.9978 13.0146 0 -459.7498491 9.717E-9 4.723E-5 2.3029881,-0.4899901,-1.812998,-1.9435842,-5.3149383,-6.2440556 C01 [X(C6H10O3)] -0.4396199 -0.115331 -0.6106149 @ 0.000012449 0.000000001 -0.000013326 0.000047965 -0.000029554 -0.000067697 0.000057755 0.000027740 -0.000017620 0.000195582 0.000048907 0.000064215 -0.000071527 0.000039556 0.000002344 -0.000060678 -0.000004682 0.000035354 -0.000032184 -0.000011759 -0.000070704 -0.000188090 -0.000064563 0.000089134 0.000001028 -0.000005139 -0.000012573 -0.000009175 -0.000010852 -0.000038848 0.000016237 0.000003768 -0.000002632 0.000014108 -0.000003723 -0.000019058 -0.000011697 -0.000013768 0.000006361 0.000001249 0.000007009 0.000004239 0.000006361 -0.000004074 0.000001772 0.000008010 -0.000003992 -0.000000726 0.000011942 0.000010408 0.000000997 0.000001992 -0.000000579 0.000021023 -0.000001327 0.000015298 0.000017745 120.0624 AuxInfo=1/0/N:9,7,6,4,5,8,1,2,3/CRV:5.3,6.3,7.1,9.1/rA:19O1OO1CC3CCC3CHHHHHHHHHH/rB:;;;s1s4;s5;s4;s2s3s4;s6;s4;s6;s6;s7;s7;s7;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000189028 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:9,7,6,4,5,8,1,2,3/CRV:5.3,6.3,7.1,9.1/rA:19O1OO1CC3CCC3CHHHHHHHHHH/rB:;;;s1s4;s5;s4;s2s3s4;s6;s4;s6;s6;s7;s7;s7;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6799.inp" -scrdir="/scratch/" chk=000189028-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 000189028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000214 0.000061 0.047281 0.018041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.163098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 457.5883367456 110 256 110 35 35 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:9,7,6,4,5,8,1,2,3/CRV:5.3,6.3,7.1,9.1/rA:19O1OO1CC3CCC3CHHHHHHHHHH/rB:;;;s1s4;s5;s4;s2s3s4;s6;s4;s6;s6;s7;s7;s7;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.859934 0.000000 4.260908 2.322019 0.000000 2.439451 2.414348 2.481537 0.000000 1.255745 3.360613 3.196885 1.563742 0.000000 2.446508 4.320262 3.301785 2.643419 1.525461 0.000000 3.564265 3.607107 3.002635 1.551469 2.577608 3.107232 0.000000 3.413584 1.398715 1.252869 1.523185 2.520101 3.199387 2.521444 0.000000 2.852079 5.425386 4.579653 3.995751 2.561787 1.538592 4.593497 4.496262 0.000000 2.487724 2.402510 3.317598 1.101842 2.148196 3.526453 2.202761 2.140827 4.708868 0.000000 3.079695 4.960830 3.750829 2.931857 2.137525 1.110527 2.817660 3.712873 2.186955 3.836822 0.000000 3.219686 3.999126 2.518704 2.783854 2.152040 1.108072 3.228982 2.798501 2.207166 3.799893 1.757933 0.000000 4.425340 3.666477 3.310895 2.192217 3.530499 4.168936 1.103929 2.821490 5.669939 2.508299 3.900694 4.164705 0.000000 3.535353 4.482538 4.032920 2.195938 2.772265 3.300585 1.103902 3.481746 4.626594 2.586577 2.784180 3.732880 1.785832 0.000000 4.075566 4.034801 2.728853 2.203148 2.907511 2.878228 1.102531 2.732277 4.387728 3.116723 2.440883 2.756440 1.784352 1.798004 0.000000 3.938340 6.233304 5.045336 4.816186 3.511587 2.184837 5.198151 5.199212 1.104242 5.637680 2.515002 2.548983 6.272723 5.237250 4.781187 0.000000 2.728908 5.977138 5.396714 4.336389 2.813243 2.190934 4.885853 5.120950 1.103073 4.875777 2.559561 3.122279 5.973945 4.680520 4.845204 1.793667 0.000000 2.917654 5.230963 4.635444 4.266171 2.849936 2.191654 5.159616 4.522723 1.103829 4.881480 3.109428 2.573407 6.177335 5.327772 5.028502 1.790613 1.776399 0.000000 4.687081 0.996588 2.399553 3.283360 4.143680 4.897244 4.361725 1.968508 5.941791 3.390011 5.584666 4.385784 4.361450 5.318554 4.619589 6.660531 6.608725 5.651002 0.000000 C6H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:9,7,6,4,5,8,1,2,3/CRV:5.3,6.3,7.1,9.1/rA:19O1OO1CC3CCC3CHHHHHHHHHH/rB:;;;s1s4;s5;s4;s2s3s4;s6;s4;s6;s6;s7;s7;s7;s9;s9;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.2153452 1.0184881 1.0121097 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= 14080 LenC2= 2690 LenP2D= 9734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -459.462197117674 -459.548332255033 -0.086135137359 -459.626138282211 -0.077806027179 -459.092430445224 0.533707836987 -459.706565937211 -0.614135491986 -459.741931419006 -0.035365481795 -459.749659498514 -0.007728079509 -459.749823529313 -0.000164030798 -459.749833976382 -0.000010447069 -459.749841671639 -0.000007695258 -459.749841714179 -0.000000042540 -459.749841770323 -0.000000056143 -459.749841864547 -0.000000094224 -459.749841873334 -0.000000008788 -459.749841873498 -0.000000000163 -459.749841873609 -0.000000000112 -459.749841873614 -0.000000000005 -459.749841873610 0.000000000004 -459.749841874 18 4.576108717615e+02 -1.991000912222e+03 6.160518618409e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19653826. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19649728. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.37D-15 1.67D-09 XBig12= 1.19D+02 4.51D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 8.32D+01 2.44D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 1.74D-01 4.79D-02. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 9.11D-05 1.12D-03. 29 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 6.02D-09 9.73D-06. 3 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 3.87D-13 5.90D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 260 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.965 2.244 65.525 0.964 -1.085 73.182 119.190 6.643 98.475 10.156 -3.697 160.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT442.500S 2017-10-24T20:41:18.000+02:00 -18.82439 -18.78086 -18.77020 -10.05182 -10.00378 -9.94009 -9.91274 -9.91122 -9.88847 -1.03042 -0.96661 -0.94999 -0.75010 -0.70520 -0.62979 -0.60078 -0.55425 -0.48497 -0.46558 -0.43665 -0.42865 -0.41404 -0.39593 -0.38985 -0.36593 -0.35581 -0.35088 -0.34020 -0.33010 -0.32252 -0.31766 -0.30550 -0.28803 -0.24739 -0.21202 -0.08812 -0.05185 0.02770 0.07479 0.08137 0.10857 0.12122 0.12628 0.13859 0.14362 0.15109 0.15580 0.17226 0.18391 0.18428 0.19143 0.20102 0.20357 0.23217 0.24315 0.25892 0.27620 0.28027 0.30610 0.31846 0.35196 0.35822 0.36606 0.37407 0.39264 0.41822 0.44967 0.46450 0.47455 0.48462 0.49323 0.52609 0.56278 0.60531 0.61297 0.65708 0.69636 0.72535 0.75365 0.78281 0.80790 0.81372 0.87297 0.89787 0.90242 0.92568 0.99759 1.00802 1.03834 1.04951 1.08781 1.10143 1.10783 1.11707 1.16057 1.22485 1.29157 1.33970 1.57996 1.64236 1.70341 22.34497 22.48707 22.56429 22.57411 22.63502 22.65587 41.43541 41.51365 41.53384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.187168 -0.399996 -0.240261 -0.241784 0.205447 -0.473395 -0.723748 0.172420 -0.680046 0.284337 0.240901 0.273989 0.236025 0.232062 0.248448 0.214238 0.233679 0.226162 0.378690 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.187168 -0.021306 -0.240261 0.042553 0.205447 0.041495 -0.007212 0.172420 -0.005967 0.00000 -3.68511140e-01 3.60506744e-01 -5.59959359e-01 8.19646974e+01 2.24406413e+00 6.55252099e+01 9.63828294e-01 -1.08516781e+00 7.31815154e+01 -15.4732 -10.3049 -1.2626 -0.0005 -0.0002 0.0001 32.0424 49.2508 61.2019 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7256 49.2221 61.0228 146.0696 183.4644 193.6033 233.2871 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