Gaussian 09 GINC-KIMIK2028 CBGUSER 000259655 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10119999999995 0 1 AuxInfo=1/0/N:13,12,11,9,10,7,5,8,6,4,1,2,3/E:(12,13)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20OO1O1NC3CC3C3C3C3C3C2C2HHHHHHH/rB:;;s2s3;;s1s5;s5;s4s7;s5;s8;s9s10;s6;s12;s6;s7;s9;s10;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15908.inp" -scrdir="/scratch/" chk=000259655.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 000259655 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 6 19 4 4 8 6 7 9 12 14 8 15 10 11 16 11 17 18 13 20 1.4451 0.9812 1.2206 1.2191 1.4817 1.5212 1.3997 1.4012 1.4509 1.1214 1.4008 1.1001 1.4042 1.3999 1.0917 1.3952 1.0957 1.0909 1.2043 1.0348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 3 6 6 7 1 1 1 5 5 12 5 5 8 4 4 7 5 5 11 8 8 11 9 9 10 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 3 8 8 7 9 9 5 12 14 12 14 14 8 15 15 7 10 10 11 16 16 11 17 17 10 18 18 109.9441 124.9108 117.402 117.6869 119.5398 120.2916 120.1645 110.0416 105.4597 107.7743 111.2023 111.3334 110.8078 118.9203 120.2953 120.7844 119.4093 119.1911 121.3993 120.2609 120.1781 119.5603 118.9764 119.8356 121.188 120.275 119.9154 119.8094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 A31 A32 6 12 6 12 12 13 12 13 13 20 13 20 3 3 3 3 -1 -1 -2 -2 180.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0887 179.4053 180.1531 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 19 2 2 3 3 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 15 15 4 4 7 7 5 5 16 16 8 8 17 17 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 5 12 14 7 10 7 10 1 12 14 1 12 14 8 15 8 15 11 16 11 16 4 10 4 10 11 17 11 17 10 18 10 18 9 18 9 18 63.2183 -176.7607 -58.3555 177.8222 -1.9954 -2.3745 177.8079 32.7488 -83.7293 152.1763 -147.9878 95.5341 -28.5604 179.9778 -0.0109 0.7135 -179.2752 -179.6759 0.0113 -0.4172 179.27 179.5751 -0.6114 -0.4362 179.3772 -179.9848 0.1112 0.2014 -179.7026 -0.001 179.8893 -179.6902 0.2001 0.1089 -179.7814 -179.9884 0.1212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3981 LenP2D= 14059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 6.94D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00611 0.00994 0.01458 0.01640 0.02055 0.02074 0.02084 0.02088 0.02103 0.02113 0.02125 0.02949 0.03275 0.06481 0.06995 0.07912 0.08794 0.09748 0.12698 0.15845 0.15951 0.15998 0.16003 0.16860 0.17761 0.20637 0.22034 0.23390 0.23647 0.23683 0.24999 0.25018 0.25144 0.30057 0.31018 0.31675 0.33737 0.34196 0.34661 0.34716 0.38074 0.39620 0.41427 0.41911 0.42914 0.45196 0.45466 0.45809 0.46901 0.51602 0.64030 0.95452 1.03869 RFO step: Lambda=-1.02200509D-07. 1 2 3 0.00256283 0.00000261 0.00000000 0.00000140 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.79854 1.87704 2.43985 2.43699 2.81282 2.89969 2.67209 2.67414 2.78617 2.10252 2.66017 2.06657 2.67082 2.67423 2.07251 2.66171 2.06536 2.06825 2.32654 2.03162 1.88724 2.16673 2.05627 2.06018 2.08678 2.10677 2.08960 1.94364 1.86643 1.91903 1.95154 1.89206 1.89049 2.06999 2.11176 2.10143 2.07328 2.07055 2.13936 2.10553 2.08805 2.08960 2.06298 2.08736 2.13284 2.09890 2.09413 2.09016 3.15455 3.13370 3.17445 3.12844 0.96787 3.10465 -1.12966 3.12798 -0.01301 -0.01466 3.12754 0.83440 -1.25255 2.94777 -2.29775 1.89849 -0.18437 -3.13667 0.00396 -0.00443 3.13620 3.13891 -0.00657 0.00678 -3.13870 -3.14152 -0.00056 0.00103 -3.14119 -3.13901 0.00050 0.00321 -3.14047 -0.00410 3.13982 3.14139 0.00211 -0.00086 3.13842 -3.14030 -0.00103 0.00004 0.00002 0.00003 0.00003 0.00011 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00005 -0.00005 0.00000 0.00003 -0.00002 0.00000 -0.00007 -0.00005 0.00005 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00004 -0.00002 0.00007 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00010 0.00001 0.00001 0.00058 -0.00002 0.00011 -0.00001 0.00004 0.00000 -0.00016 -0.00002 -0.00010 0.00001 0.00000 0.00006 -0.00003 0.00001 0.00002 0.00004 -0.00007 0.00003 0.00000 -0.00002 0.00008 -0.00008 0.00000 -0.00012 0.00012 -0.00006 0.00016 0.00005 -0.00015 -0.00017 0.00007 0.00010 -0.00015 -0.00015 0.00030 0.00004 -0.00002 -0.00002 -0.00017 0.00012 0.00006 0.00000 -0.00001 0.00001 0.00009 -0.00048 0.00017 0.00009 -0.00108 -0.00087 -0.00102 -0.00019 -0.00016 0.00006 0.00010 0.00208 0.00190 0.00196 0.00236 0.00218 0.00224 0.00031 0.00033 0.00003 0.00005 -0.00032 -0.00033 -0.00004 -0.00005 0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00004 0.00004 0.00008 0.00005 -0.00001 0.00006 0.00000 -0.00005 0.00002 -0.00009 -0.00003 0.00008 -0.00005 -0.00001 -0.00001 0.00001 -0.00020 -0.00005 0.00002 -0.00006 0.00001 0.00003 -0.00002 -0.00003 -0.00009 -0.00001 0.00002 -0.00002 -0.00002 -0.00008 -0.00015 0.00024 -0.00010 0.00007 0.00003 0.00005 -0.00003 -0.00002 -0.00011 -0.00008 -0.00004 0.00007 0.00004 0.00013 -0.00008 0.00016 -0.00008 -0.00008 -0.00002 0.00010 0.00010 -0.00007 -0.00002 -0.00005 -0.00005 0.00010 -0.00005 -0.00002 0.00007 -0.00027 0.00036 -0.00026 0.00021 -0.00062 -0.00066 -0.00057 0.00030 0.00031 0.00021 0.00022 0.00135 0.00148 0.00125 0.00105 0.00118 0.00095 -0.00018 -0.00028 0.00011 0.00002 0.00019 0.00019 -0.00011 -0.00011 0.00000 -0.00002 0.00009 0.00008 -0.00009 -0.00010 -0.00007 -0.00008 0.00002 0.00005 0.00001 0.00005 0.00008 0.00004 0.00008 0.00005 0.00023 0.00005 0.00000 0.00000 0.00059 -0.00022 0.00006 0.00001 -0.00003 0.00001 -0.00013 -0.00003 -0.00013 -0.00008 -0.00001 0.00008 -0.00005 -0.00001 -0.00006 -0.00011 0.00018 -0.00007 0.00007 0.00001 0.00013 -0.00010 -0.00002 -0.00023 0.00003 -0.00010 0.00024 0.00009 -0.00003 -0.00025 0.00023 0.00002 -0.00023 -0.00017 0.00041 0.00014 -0.00009 -0.00005 -0.00022 0.00007 0.00015 -0.00005 -0.00004 0.00008 -0.00018 -0.00011 -0.00010 0.00030 -0.00170 -0.00153 -0.00159 0.00010 0.00016 0.00027 0.00032 0.00343 0.00338 0.00321 0.00341 0.00336 0.00320 0.00013 0.00005 0.00014 0.00007 -0.00014 -0.00014 -0.00015 -0.00016 0.00001 -0.00005 0.00008 0.00002 -0.00009 -0.00006 -0.00004 0.00000 0.00007 0.00004 0.00008 0.00004 0.00003 0.00006 -0.00001 0.00003 2.79877 1.87709 2.43985 2.43699 2.81341 2.89947 2.67214 2.67415 2.78614 2.10253 2.66004 2.06654 2.67069 2.67415 2.07250 2.66179 2.06531 2.06824 2.32648 2.03151 1.88742 2.16665 2.05634 2.06019 2.08691 2.10666 2.08957 1.94341 1.86647 1.91893 1.95178 1.89215 1.89046 2.06974 2.11200 2.10145 2.07305 2.07037 2.13976 2.10566 2.08796 2.08956 2.06276 2.08743 2.13299 2.09885 2.09409 2.09024 3.15437 3.13359 3.17435 3.12874 0.96617 3.10313 -1.13125 3.12808 -0.01285 -0.01439 3.12786 0.83783 -1.24917 2.95098 -2.29434 1.90185 -0.18118 -3.13654 0.00401 -0.00429 3.13627 3.13877 -0.00671 0.00663 -3.13886 -3.14151 -0.00061 0.00111 -3.14117 -3.13910 0.00043 0.00317 -3.14047 -0.00403 3.13985 3.14146 0.00216 -0.00083 3.13848 -3.14031 -0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000024 0.009267 0.002563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.528358e-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 1 1 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 6 19 4 4 8 6 7 9 12 14 8 15 10 11 16 11 17 18 13 20 1.4809 0.9933 1.2911 1.2896 1.4885 1.5344 1.414 1.4151 1.4744 1.1126 1.4077 1.0936 1.4133 1.4151 1.0967 1.4085 1.0929 1.0945 1.2312 1.0751 -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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 6 2 2 3 6 6 7 1 1 1 5 5 12 5 5 8 4 4 7 5 5 11 8 8 11 9 9 10 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 3 8 8 7 9 9 5 12 14 12 14 14 8 15 15 7 10 10 11 16 16 11 17 17 10 18 18 108.1309 124.1444 117.8158 118.0398 119.5638 120.709 119.725 111.3625 106.9388 109.9525 111.8151 108.4071 108.317 118.6019 120.9951 120.403 118.7903 118.6336 122.576 120.6377 119.6366 119.7253 118.2002 119.597 122.2027 120.2581 119.9847 119.7571 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A29 A30 A31 6 12 6 12 13 12 13 20 13 3 3 3 -1 -1 -2 180.7423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5479 181.8828 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 19 19 19 2 2 3 3 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 15 15 4 4 7 7 5 5 16 16 8 8 17 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 5 12 14 7 10 7 10 1 12 14 1 12 14 8 15 8 15 11 16 11 16 4 10 4 10 11 17 11 17 10 18 10 18 9 18 9 55.4546 177.8835 -64.7248 179.2201 -0.7453 -0.8399 179.1947 47.8076 -71.766 168.8948 -131.6511 108.7752 -10.5639 -179.7178 0.2268 -0.2537 179.6909 179.8464 -0.3763 0.3886 -179.8341 -179.996 -0.0321 0.0591 -179.9769 -179.8521 0.0284 0.1839 -179.9356 -0.2346 179.8983 179.9883 0.1212 -0.049 179.8184 -179.9262 -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 0 170.10119999999995 AuxInfo=1/0/N:13,12,11,9,10,7,5,8,6,4,1,2,3/E:(12,13)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20OO1O1NC3CC3C3C3C3C3C2C2HHHHHHH/rB:;;s2s3;;s1s5;s5;s4s7;s5;s8;s9s10;s6;s12;s6;s7;s9;s10;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.249887 0.000000 4.869450 2.163146 0.000000 5.083415 1.220617 1.219064 0.000000 2.430866 4.724023 4.137739 3.768126 0.000000 1.445101 6.079060 5.106204 5.012956 1.521207 0.000000 2.805434 3.572945 2.739960 2.489127 1.399703 2.524437 0.000000 4.172888 2.312990 2.315157 1.481663 2.411975 3.806927 1.400764 0.000000 3.675371 4.942932 4.950468 4.262924 1.401204 2.535296 2.427665 2.781266 0.000000 5.016004 2.732288 3.575150 2.489292 2.809393 4.330587 2.446115 1.404199 2.423946 0.000000 4.806108 4.125931 4.725458 3.765051 2.428998 3.824051 2.810003 2.411737 1.399887 1.395178 0.000000 2.304625 6.640903 5.585015 5.576182 2.452697 1.450920 3.230917 4.475704 3.344665 5.036682 4.564314 0.000000 3.339888 7.300228 6.217331 6.267576 3.508702 2.655149 4.127047 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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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13234 0.85943 0.94687 0.91665 1.32397 1.14821 0.97521 0.50390 0.40897 0.21157 1.13260 0.85893 0.98221 0.90703 0.98687 1.29238 1.07013 0.20378 0.39966 0.34924 1.13260 0.85893 0.98299 0.90565 1.34891 0.97787 1.02219 0.41459 0.21200 0.31968 1.15949 0.83051 0.90116 0.56181 1.00470 0.99765 0.98157 0.13163 0.14657 0.25471 1.17438 0.81393 0.75859 0.38511 0.89643 0.90782 0.79772 -0.17923 -0.18061 0.18838 1.17433 0.81403 0.73971 0.66606 0.92159 0.88661 0.79433 0.10474 0.15911 0.07545 1.17434 0.81395 0.75062 0.58528 0.90904 0.94680 0.77488 0.09180 0.23499 0.21204 1.17437 0.81392 0.76843 0.35142 0.86330 0.86956 0.85440 -0.11275 -0.10996 0.16812 1.17438 0.81402 0.75467 0.55989 0.93914 0.91047 0.77231 0.16108 0.13408 0.20616 1.17437 0.81404 0.75531 0.56739 0.96761 0.88836 0.76812 0.15568 0.09091 0.19543 1.17438 0.81412 0.75674 0.51544 0.91616 0.92478 0.78262 -0.06452 0.13813 0.22112 1.17450 0.81389 0.75917 0.21090 0.83080 0.84549 0.89571 0.11081 0.08009 -0.00283 1.17451 0.81400 0.74413 0.54103 0.83810 0.83525 0.90840 0.22305 0.21414 0.19393 0.50658 0.26744 0.49916 0.17229 0.51622 0.23322 0.50630 0.20637 0.51583 0.24136 0.49176 0.16040 0.51709 0.19033 -2.8194 4.7402 -0.5789 5.5456 -85.8301 -72.4223 -68.4740 3.1458 0.4040 4.0569 -10.2546 3.1532 7.1015 3.1458 0.4040 4.0569 -44.4654 15.9159 4.6835 -9.8005 25.1423 -23.8510 -13.5973 -6.9457 -22.1938 -15.0245 -2505.4049 -699.0924 -294.5299 61.1013 11.7372 22.8084 57.6632 -47.8582 88.4263 -491.8289 -381.1267 -173.2593 89.7559 -14.1411 20.0253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,12,11,9,10,7,5,8,6,4,1,2,3/E:(12,13)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20OO1O1NC3CC3C3C3C3C3C2C2HHHHHHH/rB:;;s2s3;;s1s5;s5;s4s7;s5;s8;s9s10;s6;s12;s6;s7;s9;s10;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.475244 0.000000 5.098987 2.280159 0.000000 5.261920 1.291111 1.289601 0.000000 2.490623 4.808115 4.187679 3.785509 0.000000 1.480925 6.177361 5.148718 5.041030 1.534450 0.000000 2.969491 3.648311 2.774355 2.493081 1.414007 2.548530 0.000000 4.309829 2.382451 2.383975 1.488479 2.426281 3.834303 1.407704 0.000000 3.665172 5.011866 5.015612 4.278052 1.415093 2.564134 2.446671 2.789575 0.000000 5.106785 2.770030 3.652657 2.495863 2.846033 4.380474 2.474184 1.413337 2.448534 0.000000 4.830829 4.177671 4.804535 3.779900 2.458892 3.867991 2.837409 2.421337 1.415141 1.408516 0.000000 2.374703 6.665749 5.449499 5.500807 2.491939 1.474375 3.171939 4.454936 3.506266 5.117623 4.715727 0.000000 3.458136 7.282379 5.987764 6.140437 3.566455 2.705150 4.049736 5.240899 4.500599 5.937738 5.609382 1.231152 0.000000 2.134372 6.961933 6.145803 5.907653 2.161157 1.112605 3.442302 4.581906 2.621708 4.848222 4.031954 2.107781 3.223193 0.000000 2.760463 3.983352 2.442690 2.702263 2.188140 2.762960 1.093583 2.176169 3.445140 3.458995 3.930855 3.128212 3.876242 3.819074 0.000000 3.959875 6.084612 6.089072 5.374775 2.177195 2.765370 3.438812 3.886299 1.096725 3.438985 2.178198 3.687185 4.657615 2.364072 4.352042 0.000000 6.159801 2.421785 3.970717 2.690100 3.938510 5.472891 3.451789 2.172067 3.452847 1.092940 2.195269 6.174723 6.938958 5.925789 4.342681 4.360287 0.000000 5.761426 4.838900 5.776092 4.663343 3.448113 4.742041 3.931855 3.418121 2.179129 2.170722 1.094471 5.585211 6.444784 4.711887 5.025322 2.505931 2.534302 0.000000 0.993287 6.379557 5.179825 5.240056 2.630779 2.023676 3.101050 4.273676 3.600094 4.957974 4.665516 3.235405 4.385434 2.418545 3.052825 3.891254 5.967872 5.541783 0.000000 4.463193 7.935627 6.604670 6.828781 4.570503 3.780226 4.938556 6.048151 5.452423 6.757840 6.484470 2.306185 1.075088 4.252926 4.693172 5.595607 7.706971 7.288268 5.415531 0.000000 1.2779206 0.4966860 0.4177409 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3966 LenP2D= 13974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.63D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -626.288577217680 -626.322362424458 -0.033785206778 -626.366242992293 -0.043880567835 -624.092681969456 2.273561022837 -626.534937158542 -2.442255189086 -626.469904127697 0.065033030845 -626.541946181992 -0.072042054295 -626.588410438099 -0.046464256107 -626.604989853291 -0.016579415192 -626.610794853394 -0.005805000104 -626.610973499676 -0.000178646282 -626.610989116161 -0.000015616484 -626.610990192034 -0.000001075873 -626.610951033531 0.000039158503 -626.610951049609 -0.000000016078 -626.610951025910 0.000000023699 -626.610951180677 -0.000000154767 -626.610951221854 -0.000000041177 -626.610951223199 -0.000000001345 -626.610951223324 -0.000000000125 -626.610951223359 -0.000000000035 -626.610951223353 0.000000000005 -626.610951223 22 6.246216945197e+02 -2.913901987060e+03 9.380021171771e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10922210e+00 1.86494835e+00 -2.27757338e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.005794130 -0.019004451 0.013168027 0.087735777 0.028770298 -0.025557530 -0.024937580 -0.084525508 0.039714067 -0.050967049 0.045375878 -0.011612533 -0.006113163 0.005440402 -0.001720934 -0.001468000 0.008975130 0.008071188 0.001854349 -0.014068124 0.005407317 -0.009412839 0.008057986 -0.002422513 -0.004484064 0.006152655 -0.001359435 0.015690251 -0.000678087 -0.001847597 0.000951207 0.009108274 -0.004174451 0.012345467 0.022581522 0.024746469 -0.008534339 -0.009441645 -0.015706483 0.004835528 -0.000400505 -0.008287241 0.001484379 0.003828220 -0.001272311 -0.002896026 0.001610565 0.000085883 -0.001055904 -0.001274963 0.000793660 0.000874436 0.002273198 -0.000816945 0.003713772 0.004668319 0.007553667 -0.013822072 -0.017449162 -0.024762307 0.087735777 0.021570450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -626.629034280664 -626.629076586362 -0.000042305699 -626.629072714924 0.000003871438 -626.629077497173 -0.000004782249 -626.629077451873 0.000000045301 -626.629077576179 -0.000000124306 -626.629077677049 -0.000000100870 -626.629077677451 -0.000000000402 -626.629077677531 -0.000000000079 -626.629077677543 -0.000000000012 -626.629077677562 -0.000000000019 -626.629077678 11 6.237115584728e+02 -2.889640373136e+03 9.264864723063e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.806760 -18.806570 -18.785460 -14.217155 -10.006608 -9.986041 -9.956063 -9.948969 -9.948381 -9.946696 -9.946279 -9.930089 -9.923038 -1.116190 -0.960925 -0.954388 -0.829672 -0.761223 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1.318498 1.369008 1.433172 1.540464 1.658392 1.739119 22.226906 22.415186 22.516478 22.532889 22.603378 22.619340 22.660087 22.731610 22.750797 31.336852 41.442173 41.479870 41.547858 29.116694 29.116843 29.118173 22.046792 15.959499 15.954457 15.954630 15.954770 15.954326 15.953089 15.955651 15.951294 15.956339 2.499727 2.820452 2.500378 1.584799 1.797365 1.723667 1.750791 1.893126 1.809862 1.543914 1.828835 1.728842 1.416907 1.596388 1.707183 1.691477 1.899395 1.637272 1.820498 1.370366 1.382688 1.235018 1.350220 1.473418 2.116480 1.661034 1.936765 1.526140 2.290827 1.359937 1.268709 2.450616 2.190126 2.437566 1.488354 1.788927 1.518161 1.454357 2.291409 1.811475 1.827068 1.684796 1.497293 1.612241 1.261053 1.934208 1.677644 1.425307 1.421492 1.913627 1.872359 2.625394 1.438107 1.948016 1.496879 1.163253 1.363687 1.519306 1.460293 1.428326 1.580612 1.909808 1.571100 1.403902 1.587304 1.735514 2.049732 1.741873 1.726519 1.639860 2.439720 1.861392 1.799824 2.431366 1.676492 1.926968 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13242 0.85937 0.95197 0.92615 1.30851 1.16056 0.94891 0.50159 0.41372 0.22016 1.13276 0.85882 0.99165 0.93065 0.93397 1.30353 1.04749 0.21633 0.42287 0.36579 1.13277 0.85881 0.99253 0.92987 1.33472 0.93039 1.01910 0.43003 0.21938 0.34871 1.15967 0.83046 0.89526 0.64913 0.97595 0.97265 0.95783 0.12196 0.13098 0.28673 1.17441 0.81397 0.75758 0.39681 0.88979 0.90808 0.78522 -0.16969 -0.21261 0.21169 1.17438 0.81401 0.73703 0.67973 0.91212 0.90891 0.75754 0.10620 0.17380 0.05768 1.17436 0.81394 0.75339 0.58963 0.90387 0.95787 0.75712 0.08610 0.22892 0.20029 1.17441 0.81396 0.76916 0.35869 0.85964 0.86216 0.84864 -0.13191 -0.13479 0.18881 1.17441 0.81404 0.75518 0.57360 0.93257 0.91441 0.75682 0.15840 0.13395 0.21934 1.17439 0.81405 0.75646 0.57474 0.96747 0.88948 0.75501 0.15413 0.08077 0.20234 1.17441 0.81414 0.75664 0.52714 0.90789 0.93164 0.76821 -0.05742 0.12895 0.22803 1.17454 0.81397 0.75876 0.25221 0.81730 0.84724 0.87682 0.12931 0.05761 0.01281 1.17455 0.81407 0.74281 0.57559 0.82077 0.84428 0.87699 0.22666 0.20873 0.19151 0.51004 0.26897 0.50202 0.17405 0.51378 0.24108 0.50608 0.20267 0.51366 0.24327 0.48728 0.16666 0.49794 0.21975 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C H H H H H H H -0.423368 -0.203859 -0.196318 0.019374 0.444754 -0.321400 -0.465480 0.391240 -0.432716 -0.368838 -0.179624 0.259421 -0.475954 0.220994 0.323931 0.245140 0.291257 0.243070 0.346058 0.282319 0.00000 -1.06944291e+00 2.00301079e+00 -3.00743027e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7183 5.0911 -0.7644 5.8218 -87.4569 -71.1028 -70.2262 4.3337 2.1975 4.9416 -11.1950 5.1592 6.0358 4.3337 2.1975 4.9416 -37.8637 22.0603 5.3025 -15.2164 27.8703 -24.7019 -8.4031 -6.4115 -20.6150 -19.1004 -2553.9690 -762.3140 -282.3300 66.2865 56.9236 36.1931 33.3967 -12.6377 67.7007 -494.6466 -397.8018 -179.0455 81.3653 7.1715 13.2447 0 -626.6290777 3.483E-9 4.28E-5 -8.3231822,3.8357269,4.4874553,3.2220364,1.6338085,3.6739521 C01 [X(C9H7N1O3)] -1.0694429 2.0030108 -0.300743 @ 0.000009166 0.000023337 0.000016095 0.000031946 -0.000024019 -0.000006889 0.000007001 -0.000038409 0.000001721 0.000035411 -0.000020819 0.000019665 -0.000013724 -0.000014855 0.000047634 0.000030677 0.000009703 -0.000079783 0.000009012 -0.000067354 0.000001573 -0.000159482 0.000177992 -0.000034860 0.000056681 0.000008456 -0.000016717 0.000082072 -0.000063006 0.000000147 -0.000070105 0.000010900 0.000003971 -0.000037389 -0.000028416 -0.000056184 -0.000001185 0.000005739 0.000024499 -0.000011732 0.000004340 0.000004394 0.000014196 0.000007175 0.000001062 0.000004069 -0.000003886 -0.000000150 -0.000011723 -0.000014046 0.000002684 -0.000005359 -0.000003872 -0.000001963 0.000008439 -0.000005077 0.000033856 0.000022028 0.000036118 0.000039244 170.10119999999995 AuxInfo=1/0/N:13,12,11,9,10,7,5,8,6,4,1,2,3/E:(12,13)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20OO1O1NC3CC3C3C3C3C3C2C2HHHHHHH/rB:;;s2s3;;s1s5;s5;s4s7;s5;s8;s9s10;s6;s12;s6;s7;s9;s10;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000259655 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H7NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,12,11,9,10,7,5,8,6,4,1,2,3/E:(12,13)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20OO1O1NC3CC3C3C3C3C3C2C2HHHHHHH/rB:;;s2s3;;s1s5;s5;s4s7;s5;s8;s9s10;s6;s12;s6;s7;s9;s10;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16582.inp" -scrdir="/scratch/" chk=000259655-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 000259655 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000198 0.000051 0.007609 0.002750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.720808e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 712.8132664064 144 340 144 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,12,11,9,10,7,5,8,6,4,1,2,3/E:(12,13)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20OO1O1NC3CC3C3C3C3C3C2C2HHHHHHH/rB:;;s2s3;;s1s5;s5;s4s7;s5;s8;s9s10;s6;s12;s6;s7;s9;s10;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.475244 0.000000 5.098987 2.280158 0.000000 5.261919 1.291111 1.289601 0.000000 2.490623 4.808115 4.187679 3.785509 0.000000 1.480925 6.177361 5.148718 5.041031 1.534450 0.000000 2.969491 3.648311 2.774355 2.493081 1.414007 2.548530 0.000000 4.309829 2.382451 2.383974 1.488479 2.426281 3.834303 1.407704 0.000000 3.665172 5.011866 5.015612 4.278051 1.415093 2.564135 2.446671 2.789575 0.000000 5.106785 2.770030 3.652657 2.495863 2.846034 4.380475 2.474184 1.413338 2.448535 0.000000 4.830829 4.177671 4.804535 3.779900 2.458892 3.867992 2.837409 2.421338 1.415141 1.408516 0.000000 2.374703 6.665749 5.449499 5.500807 2.491939 1.474375 3.171939 4.454937 3.506266 5.117623 4.715727 0.000000 3.458136 7.282379 5.987764 6.140437 3.566455 2.705150 4.049735 5.240900 4.500599 5.937739 5.609382 1.231152 0.000000 2.134373 6.961933 6.145804 5.907653 2.161157 1.112605 3.442302 4.581907 2.621709 4.848223 4.031954 2.107781 3.223193 0.000000 2.760464 3.983351 2.442690 2.702262 2.188139 2.762960 1.093582 2.176168 3.445139 3.458995 3.930855 3.128212 3.876243 3.819074 0.000000 3.959876 6.084612 6.089072 5.374775 2.177196 2.765371 3.438812 3.886299 1.096725 3.438985 2.178198 3.687186 4.657616 2.364072 4.352042 0.000000 6.159801 2.421785 3.970717 2.690100 3.938510 5.472891 3.451790 2.172067 3.452847 1.092940 2.195269 6.174723 6.938958 5.925789 4.342680 4.360286 0.000000 5.761427 4.838900 5.776091 4.663343 3.448113 4.742041 3.931855 3.418121 2.179129 2.170721 1.094471 5.585210 6.444784 4.711887 5.025321 2.505930 2.534301 0.000000 0.993287 6.379556 5.179825 5.240056 2.630779 2.023676 3.101049 4.273676 3.600094 4.957974 4.665516 3.235405 4.385435 2.418545 3.052825 3.891254 5.967871 5.541783 0.000000 4.463192 7.935627 6.604670 6.828780 4.570503 3.780225 4.938555 6.048151 5.452423 6.757840 6.484470 2.306185 1.075087 4.252926 4.693172 5.595607 7.706971 7.288268 5.415531 0.000000 C9H7NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,12,11,9,10,7,5,8,6,4,1,2,3/E:(12,13)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.1/rA:20OO1O1NC3CC3C3C3C3C3C2C2HHHHHHH/rB:;;s2s3;;s1s5;s5;s4s7;s5;s8;s9s10;s6;s12;s6;s7;s9;s10;s11;s1;s13;/rC:;;;;;;;;;;;;;;;;;;;; 1.2779206 0.4966860 0.4177409 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= 4278 NPrTT= 22449 LenC2= 3966 LenP2D= 13974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.63D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -626.295462934531 -626.288464196420 0.006998738110 -624.145200730868 2.143263465552 -624.145134674931 0.000066055937 -622.383980224608 1.761154450323 -622.492236356887 -0.108256132279 -624.106964123964 -1.614727767077 -626.497503180139 -2.390539056175 -626.222968905745 0.274534274393 -626.166939869986 0.056029035759 -626.611138117987 -0.444198248000 -626.620325200086 -0.009187082100 -626.628362060334 -0.008036860248 -626.628821535315 -0.000459474981 -626.628938268014 -0.000116732699 -626.629017702236 -0.000079434222 -626.629033821037 -0.000016118801 -626.629037261851 -0.000003440814 -626.629037480839 -0.000000218988 -626.629037559328 -0.000000078490 -626.629037563909 -0.000000004581 -626.629037564670 -0.000000000761 -626.629037564703 -0.000000000033 -626.629037564707 -0.000000000004 -626.629037565 24 6.237118451265e+02 -2.889641009238e+03 9.264868601405e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 3.59D+02 1.12D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 3.82D+02 4.57D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 7.85D-01 1.59D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 9.71D-04 4.54D-03. 51 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 2.37D-07 6.56D-05. 10 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 2.08D-11 8.63D-07. 3 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 6.59D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.372 4.922 121.621 4.018 2.572 74.034 288.642 32.668 285.245 -4.517 -2.739 134.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT752.100S 2018-02-20T20:07:03.000+01:00 -18.80676 -18.80657 -18.78546 -14.21715 -10.00660 -9.98603 -9.95605 -9.94896 -9.94837 -9.94668 -9.94627 -9.93008 -9.92303 -1.11619 -0.96092 -0.95439 -0.82967 -0.76122 -0.73566 -0.70397 -0.65785 -0.64692 -0.58231 -0.55112 -0.51173 -0.49421 -0.48690 -0.47479 -0.46752 -0.45711 -0.44300 -0.43562 -0.41865 -0.41591 -0.36381 -0.36223 -0.35294 -0.31139 -0.27895 -0.27361 -0.27067 -0.26297 -0.26169 -0.25128 -0.24499 -0.24192 -0.14481 -0.08302 -0.06030 -0.02367 -0.00465 0.04924 0.05024 0.06312 0.08354 0.09044 0.09905 0.10922 0.12554 0.12860 0.13861 0.15502 0.16116 0.17452 0.18555 0.19310 0.21386 0.22391 0.23285 0.24809 0.25870 0.26441 0.27713 0.29387 0.30523 0.30942 0.31322 0.33469 0.33536 0.35084 0.35690 0.36816 0.37810 0.37882 0.38534 0.41736 0.43087 0.43680 0.46338 0.48372 0.49877 0.50660 0.53018 0.54505 0.55204 0.56387 0.57097 0.58760 0.59792 0.62144 0.63554 0.67128 0.68393 0.69506 0.72891 0.74793 0.77999 0.78825 0.81410 0.83483 0.83564 0.89247 0.91333 0.92311 0.93761 0.94721 0.97046 1.01049 1.04095 1.05164 1.11914 1.14163 1.21355 1.25471 1.29241 1.31851 1.36901 1.43318 1.54047 1.65838 1.73912 22.22692 22.41519 22.51649 22.53290 22.60339 22.61935 22.66010 22.73162 22.75081 31.33686 41.44218 41.47987 41.54786 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 O O O N C C C C C C C C C H H H H H H H -0.423403 -0.203867 -0.196325 0.019336 0.444948 -0.321368 -0.465630 0.391367 -0.432728 -0.368874 -0.179610 0.259435 -0.475991 0.220989 0.323934 0.245117 0.291248 0.243047 0.346055 0.282320 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.077347 -0.203867 -0.196325 0.019336 0.444948 -0.100379 -0.141696 0.391367 -0.187611 -0.077626 0.063437 0.259435 -0.193671 0.00000 -1.09957921e+00 2.00885994e+00 3.51006808e-02 1.44371508e+02 4.92179076e+00 1.21621161e+02 4.01828439e+00 2.57165967e+00 7.40336462e+01 -11.2550 -8.6638 -6.1286 -0.0008 -0.0005 -0.0004 17.9426 50.1251 83.5403 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 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