Gaussian 09 GINC-KIMIK2073 CBGUSER 000220766 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:12,7,10,11,6,9,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s2s3;s5;s6;s9s10;s8;s6;s7;s7;s7;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15043.inp" -scrdir="/scratch/" chk=000220766.chk nprocshared=4 mem=3GB #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 000220766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 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 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 3 3 3 4 4 5 6 6 7 7 7 8 9 9 10 10 11 12 12 12 5 23 8 4 7 8 5 6 9 10 13 14 15 16 12 11 17 11 18 19 20 21 22 1.3819 0.9893 1.2195 1.4373 1.4832 1.4125 1.4207 1.4045 1.3983 1.3988 1.0952 1.1049 1.1055 1.1005 1.5029 1.3984 1.0857 1.3956 1.089 1.0891 1.0976 1.0976 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 A35 A36 A37 5 4 4 7 3 3 5 1 1 4 4 4 10 3 3 3 14 14 15 2 2 3 5 5 11 6 6 11 9 9 10 8 8 8 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 23 7 8 8 5 6 6 4 9 9 10 13 13 14 15 16 15 16 16 3 12 12 11 17 17 11 18 18 10 19 19 20 21 22 21 22 22 111.1961 116.972 120.8208 121.4982 122.0064 120.3046 117.6884 117.0739 121.1675 121.7516 120.6967 119.3656 119.9202 111.1931 110.37 110.8632 107.0348 109.7633 107.4751 120.381 122.4921 117.1017 119.1129 120.522 120.362 120.61 119.2845 120.1049 120.1321 119.6458 120.2218 112.461 112.3705 109.3532 108.2328 107.1483 107.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 23 23 7 7 8 8 4 4 4 8 8 8 4 4 7 7 3 3 6 6 3 3 5 5 1 1 4 4 4 4 13 13 2 2 2 3 3 3 5 5 17 17 6 6 18 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 4 4 4 4 7 7 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 4 9 5 6 5 6 14 15 16 14 15 16 2 12 2 12 1 9 1 9 10 13 10 13 11 17 11 17 11 18 11 18 20 21 22 20 21 22 10 19 10 19 9 19 9 19 -176.4782 4.462 -35.312 144.9868 135.1814 -44.5198 92.2855 -26.343 -145.3104 -78.1391 163.2324 44.265 10.1284 -171.6549 -179.8126 -1.5958 0.1555 179.2094 179.8642 -1.082 -179.7533 1.7745 0.5328 -177.9393 179.9718 -0.6651 0.9564 -179.6806 0.122 -179.6018 178.5857 -1.1381 -122.9035 114.6668 -3.9981 58.9204 -63.5093 177.8258 -0.2666 179.5203 -179.6307 0.1562 -0.2652 179.9491 179.4563 -0.3294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4252 LenP2D= 14948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.26D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00626 0.01099 0.01185 0.01597 0.01779 0.01928 0.01970 0.02078 0.02095 0.02116 0.02126 0.02137 0.02139 0.02466 0.03706 0.07039 0.07103 0.07362 0.07492 0.15293 0.15769 0.15885 0.15998 0.16000 0.16006 0.16019 0.16050 0.16118 0.16339 0.16708 0.21121 0.22269 0.24491 0.24832 0.24923 0.25602 0.27228 0.30183 0.31755 0.33120 0.33154 0.33239 0.33507 0.33816 0.33943 0.34291 0.34515 0.34928 0.35043 0.35335 0.37199 0.41270 0.42395 0.42855 0.45574 0.45722 0.45947 0.47436 0.48697 0.49926 0.53357 0.84935 RFO step: Lambda=-3.77432808D-07. 1 2 3 0.00184354 0.00000138 0.00000000 0.00000082 0.00000019 0.00000019 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 A37 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 D45 D46 2.66573 1.86921 2.39519 2.72311 2.80243 2.65814 2.68862 2.67384 2.67270 2.66656 2.06485 2.08660 2.07950 2.08522 2.88930 2.66704 2.07554 2.67064 2.06844 2.06960 2.08693 2.09081 2.07823 1.92372 2.06409 2.09687 2.12173 2.10508 2.11060 2.06746 2.05066 2.12675 2.10576 2.11367 2.06668 2.10271 1.95400 1.89948 1.92544 1.88209 1.91303 1.88809 2.13767 2.11739 2.02812 2.09514 2.09007 2.09783 2.09258 2.09076 2.09985 2.09127 2.08932 2.10259 1.96399 1.94322 1.87441 1.88145 1.90717 1.89238 -3.06579 0.07065 -0.88947 2.26328 2.21891 -0.91152 1.75621 -0.32256 -2.39151 -1.35168 2.85273 0.78378 0.03718 -3.10973 -3.13873 -0.00246 -0.02796 3.11871 3.10274 -0.03377 -3.13681 0.02193 0.01571 -3.10873 -3.10674 0.01663 0.02954 -3.13027 0.00667 -3.13701 3.13076 -0.01291 -2.26224 1.90642 -0.16274 0.88460 -1.22992 2.98410 -0.00659 3.13084 -3.12988 0.00756 -0.01137 3.13441 3.13231 -0.00509 0.00007 0.00002 -0.00019 -0.00021 -0.00004 0.00012 -0.00012 0.00003 -0.00004 -0.00012 0.00001 -0.00001 0.00002 -0.00001 -0.00004 -0.00013 0.00002 0.00004 -0.00001 -0.00004 -0.00004 -0.00002 0.00000 -0.00006 0.00001 0.00009 -0.00010 -0.00001 0.00006 -0.00006 -0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00004 0.00009 0.00002 -0.00004 0.00002 0.00003 -0.00005 0.00003 -0.00005 0.00000 0.00005 0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00011 -0.00038 -0.00004 0.00047 -0.00011 0.00009 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00012 0.00006 0.00001 -0.00003 -0.00001 0.00001 0.00004 -0.00003 0.00046 -0.00009 -0.00039 0.00015 -0.00008 -0.00008 0.00022 -0.00011 -0.00011 0.00011 0.00003 -0.00014 0.00010 0.00004 -0.00010 -0.00004 -0.00001 0.00001 -0.00008 0.00014 -0.00006 0.00029 -0.00028 -0.00001 0.00002 -0.00023 0.00021 -0.00025 -0.00001 0.00025 0.00012 0.00000 -0.00020 0.00003 0.00008 -0.00004 -0.00008 0.00009 0.00204 0.00213 0.00158 0.00167 -0.00028 -0.00033 -0.00030 0.00018 0.00014 0.00016 -0.00008 -0.00018 -0.00054 -0.00064 0.00009 -0.00008 0.00000 -0.00016 -0.00011 -0.00038 -0.00002 -0.00029 0.00004 -0.00001 0.00021 0.00017 0.00017 0.00002 0.00045 0.00029 -0.00064 -0.00077 -0.00060 -0.00054 -0.00067 -0.00050 -0.00006 -0.00014 -0.00001 -0.00009 -0.00013 -0.00005 0.00003 0.00011 0.00008 0.00004 -0.00019 -0.00024 -0.00005 0.00021 -0.00008 0.00011 -0.00005 -0.00018 -0.00002 -0.00001 0.00003 -0.00003 -0.00011 -0.00020 -0.00001 0.00003 -0.00002 -0.00007 -0.00014 -0.00004 0.00000 -0.00024 -0.00013 0.00047 -0.00032 -0.00002 0.00030 -0.00027 -0.00011 -0.00013 0.00024 0.00005 0.00004 -0.00009 -0.00014 0.00009 0.00011 -0.00013 0.00009 -0.00002 -0.00005 -0.00032 0.00037 -0.00002 -0.00007 0.00009 0.00013 -0.00020 0.00007 -0.00012 -0.00003 0.00015 0.00026 -0.00044 0.00002 0.00011 0.00005 0.00000 0.00033 -0.00025 0.00027 -0.00047 0.00117 0.00043 0.00133 0.00152 0.00143 0.00039 0.00059 0.00049 -0.00051 -0.00084 0.00043 0.00011 -0.00098 -0.00040 -0.00025 0.00033 0.00045 0.00030 -0.00027 -0.00042 0.00053 0.00057 -0.00007 -0.00003 -0.00003 0.00016 0.00012 0.00031 -0.00181 -0.00181 -0.00157 -0.00149 -0.00150 -0.00125 -0.00023 0.00001 -0.00027 -0.00003 0.00029 0.00004 0.00010 -0.00015 0.00013 0.00003 -0.00030 -0.00062 -0.00009 0.00069 -0.00018 0.00020 -0.00004 -0.00021 -0.00001 -0.00002 0.00002 -0.00003 -0.00012 -0.00024 0.00010 0.00010 -0.00001 -0.00010 -0.00015 -0.00003 0.00004 -0.00028 0.00034 0.00039 -0.00071 0.00013 0.00022 -0.00035 0.00011 -0.00024 0.00013 0.00017 0.00008 -0.00024 -0.00004 0.00013 0.00000 -0.00017 0.00009 -0.00001 -0.00013 -0.00018 0.00030 0.00027 -0.00035 0.00008 0.00015 -0.00043 0.00028 -0.00037 -0.00004 0.00040 0.00039 -0.00044 -0.00018 0.00014 0.00013 -0.00004 0.00026 -0.00016 0.00231 0.00165 0.00275 0.00210 0.00104 0.00120 0.00113 0.00057 0.00072 0.00066 -0.00059 -0.00101 -0.00011 -0.00053 -0.00089 -0.00048 -0.00025 0.00016 0.00034 -0.00007 -0.00030 -0.00071 0.00057 0.00057 0.00014 0.00014 0.00014 0.00017 0.00057 0.00060 -0.00245 -0.00259 -0.00217 -0.00203 -0.00217 -0.00176 -0.00029 -0.00012 -0.00029 -0.00012 0.00016 -0.00001 0.00013 -0.00004 2.66586 1.86925 2.39489 2.72250 2.80234 2.65883 2.68844 2.67403 2.67266 2.66635 2.06484 2.08658 2.07952 2.08518 2.88918 2.66679 2.07564 2.67074 2.06843 2.06949 2.08678 2.09078 2.07828 1.92344 2.06443 2.09726 2.12102 2.10521 2.11082 2.06711 2.05078 2.12651 2.10589 2.11384 2.06675 2.10247 1.95397 1.89961 1.92544 1.88192 1.91312 1.88808 2.13754 2.11721 2.02842 2.09541 2.08972 2.09791 2.09273 2.09033 2.10013 2.09091 2.08928 2.10299 1.96438 1.94278 1.87423 1.88158 1.90730 1.89234 -3.06554 0.07049 -0.88717 2.26493 2.22167 -0.90942 1.75725 -0.32136 -2.39038 -1.35111 2.85345 0.78444 0.03659 -3.11074 -3.13885 -0.00299 -0.02886 3.11823 3.10249 -0.03361 -3.13647 0.02186 0.01541 -3.10945 -3.10617 0.01720 0.02968 -3.13014 0.00681 -3.13683 3.13132 -0.01232 -2.26469 1.90384 -0.16491 0.88257 -1.23209 2.98235 -0.00689 3.13072 -3.13017 0.00744 -0.01121 3.13440 3.13244 -0.00513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000045 0.006634 0.001843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.906039e-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 3 3 3 4 4 5 6 6 7 7 7 8 9 9 10 10 11 12 12 12 5 23 8 4 7 8 5 6 9 10 13 14 15 16 12 11 17 11 18 19 20 21 22 1.4106 0.9891 1.2675 1.441 1.483 1.4066 1.4228 1.4149 1.4143 1.4111 1.0927 1.1042 1.1004 1.1034 1.529 1.4113 1.0983 1.4132 1.0946 1.0952 1.1044 1.1064 1.0998 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A37 5 4 4 7 3 3 5 1 1 4 4 4 10 3 3 3 14 14 15 2 2 3 5 5 11 6 6 11 9 9 10 8 8 8 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 23 7 8 8 5 6 6 4 9 9 10 13 13 14 15 16 15 16 16 3 12 12 11 17 17 11 18 18 10 19 19 20 21 22 21 22 22 110.2208 118.2638 120.1418 121.5662 120.6121 120.9283 118.4567 117.4942 121.8538 120.6513 121.1046 118.4118 120.4762 111.9561 108.8319 110.3196 107.8358 109.6087 108.1796 122.4793 121.3174 116.2026 120.0428 119.7523 120.1967 119.8959 119.7918 120.3123 119.8211 119.709 120.4695 112.5284 111.3384 107.396 107.799 109.2726 108.4255 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 = -0.0001|-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 D38 D39 D40 D41 D42 D43 D44 D45 23 23 7 7 8 8 4 4 4 8 8 8 4 4 7 7 3 3 6 6 3 3 5 5 1 1 4 4 4 4 13 13 2 2 2 3 3 3 5 5 17 17 6 6 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 4 4 4 4 7 7 7 7 7 7 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 4 9 5 6 5 6 14 15 16 14 15 16 2 12 2 12 1 9 1 9 10 13 10 13 11 17 11 17 11 18 11 18 20 21 22 20 21 22 10 19 10 19 9 19 9 -175.6569 4.0481 -50.9631 129.6764 127.1344 -52.2261 100.6235 -18.4814 -137.0237 -77.4455 163.4496 44.9073 2.1304 -178.1743 -179.8362 -0.1409 -1.6023 178.689 177.7738 -1.935 -179.726 1.2566 0.9 -178.1174 -178.0031 0.9529 1.6928 -179.3513 0.3819 -179.7372 179.3792 -0.7399 -129.6168 109.23 -9.3243 50.6841 -70.4692 170.9765 -0.3778 179.3842 -179.3291 0.4329 -0.6514 179.5884 179.4683 -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|-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 0 154.10179999999997 AuxInfo=1/0/N:12,7,10,11,6,9,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s2s3;s5;s6;s9s10;s8;s6;s7;s7;s7;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.681449 0.000000 2.811528 2.285698 0.000000 2.390653 2.778942 1.437346 0.000000 1.381872 4.041252 2.499832 1.420745 0.000000 3.663834 2.774915 2.464931 1.404498 2.417754 0.000000 2.633350 3.637347 1.483225 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2.465019 1.414333 2.818447 4.412468 4.817211 0.000000 4.232039 4.139282 3.780897 2.460910 2.822227 1.411083 4.851955 4.418817 2.443950 0.000000 3.750292 5.003308 4.287467 2.846482 2.447629 2.444655 5.153171 5.144225 1.411335 1.413244 0.000000 4.843329 2.441060 2.493096 3.836927 4.860593 4.527211 2.860099 1.528951 6.173715 5.909111 6.615978 0.000000 4.579071 2.596921 2.689668 2.160374 3.423134 1.092672 3.915444 2.870398 3.910995 2.179239 3.438371 4.221005 0.000000 2.642781 4.147722 2.154751 3.128258 3.329833 4.445382 1.104181 2.979923 4.710343 5.558227 5.666483 3.075048 4.797172 0.000000 2.711789 4.445383 2.112748 2.557614 2.839649 3.641048 1.100422 3.397421 4.010982 4.622502 4.771472 3.919435 4.052144 1.781704 0.000000 3.959545 3.967462 2.133855 3.331433 4.100852 4.257388 1.103450 2.742900 5.408190 5.532416 6.014250 2.610796 4.247401 1.804051 1.784999 0.000000 2.714957 5.892519 4.664484 3.456758 2.179086 3.916749 5.107317 5.730336 1.098328 3.441325 2.181171 7.015498 5.009252 5.232918 4.633922 6.152098 0.000000 5.326285 4.674459 4.656573 3.447550 3.916725 2.173484 5.769380 5.123663 3.438291 1.094569 2.181012 6.594042 2.509144 6.544710 5.551997 6.341507 4.349549 0.000000 4.637714 5.996559 5.382622 3.941650 3.438035 3.440351 6.216754 6.215575 2.173326 2.183200 1.095183 7.699234 4.349329 6.707441 5.770661 7.079580 2.506539 2.521036 0.000000 4.562659 3.230851 2.761011 4.141830 4.900491 5.097340 2.700377 2.202535 6.285351 6.435636 6.943887 1.104355 4.987336 2.519488 3.797325 2.542582 7.000069 7.235699 8.030397 0.000000 5.413805 3.111197 2.881183 4.239516 5.362326 4.804091 2.961527 2.189276 6.658819 6.215145 7.021049 1.106410 4.360593 3.391928 3.915078 2.317648 7.541248 6.830271 8.104053 1.786264 0.000000 5.666176 2.522737 3.384531 4.593390 5.635837 5.122982 3.936871 2.133678 6.886214 6.464290 7.241285 1.099754 4.707201 4.080891 4.993619 3.700691 7.739281 7.058856 8.296732 1.797441 1.789630 0.000000 0.989146 5.407425 3.789735 3.255072 1.983152 4.416992 3.788142 4.869027 2.514943 4.683836 3.915854 5.788875 5.369833 3.473562 3.525483 4.880822 2.335769 5.763678 4.630182 5.448073 6.386903 6.578158 0.000000 1.6163806 0.6978685 0.5450208 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4250 LenP2D= 14900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.75D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.759207754601 -553.699299744073 0.059908010528 -553.936669201334 -0.237369457262 -554.003788000921 -0.067118799587 -554.034300976432 -0.030512975511 -554.036312270197 -0.002011293765 -554.036424505324 -0.000112235126 -554.036453909415 -0.000029404091 -554.036457376913 -0.000003467498 -554.036472452638 -0.000015075726 -554.036472483936 -0.000000031298 -554.036472624260 -0.000000140324 -554.036472654844 -0.000000030584 -554.036472675858 -0.000000021014 -554.036472676392 -0.000000000534 -554.036472676432 -0.000000000040 -554.036472676429 0.000000000003 -554.036472676 17 5.518467680649e+02 -2.684976065796e+03 8.833429029403e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06027777e-01 -1.57795666e+00 3.38045274e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.002077367 -0.023112054 -0.010192867 -0.007290335 0.064428822 -0.027066282 -0.003872567 -0.016827675 0.000250202 0.006039158 0.002599612 0.002428031 0.004803163 0.005698498 0.003993391 0.005802868 0.009593536 0.003670925 0.002803101 -0.003757669 0.002056584 -0.001419129 -0.046286381 0.023078076 -0.000818843 0.003287062 0.001210844 -0.000667128 0.010790306 0.002210106 -0.012608345 0.001493736 -0.002049612 0.015095999 -0.001882011 -0.002922029 -0.002331126 -0.003260192 0.000050324 0.001381781 -0.000662643 0.002194314 0.002956731 0.003562409 -0.002081098 0.002332355 0.001897437 0.000281575 -0.004805815 -0.006265307 -0.002279646 -0.001331939 0.003693424 0.000926315 -0.004165794 0.001136013 -0.000376938 -0.000821929 -0.005652090 -0.000505535 0.000571840 -0.002435652 0.004907743 -0.004006549 0.001399925 0.000198293 0.000275136 0.000560897 0.000017284 0.064428822 0.011809427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.045404893258 -554.045423797075 -0.000018903817 -554.045422993017 0.000000804058 -554.045423982122 -0.000000989105 -554.045424026564 -0.000000044442 -554.045424037699 -0.000000011136 -554.045424038374 -0.000000000675 -554.045424038430 -0.000000000056 -554.045424038430 0.000000000000 -554.045424038 9 5.513385951445e+02 -2.671017890626e+03 8.766557296585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 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 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 -18.801158 -18.721845 -14.034856 -9.993748 -9.973634 -9.946675 -9.928445 -9.913507 -9.910831 -9.905875 -9.902354 -9.896507 -0.978729 -0.937024 -0.854944 -0.773492 -0.693090 -0.675688 -0.659401 -0.634363 -0.574551 -0.559279 -0.506276 -0.491484 -0.447491 -0.429853 -0.425214 -0.414241 -0.399985 -0.388524 -0.370107 -0.367613 -0.358201 -0.346468 -0.345440 -0.329390 -0.318759 -0.306903 -0.305203 -0.293422 -0.241016 -0.209947 -0.190752 -0.187806 -0.044986 -0.029443 -0.008813 0.024098 0.073908 0.080402 0.090456 0.106861 0.122238 0.131957 0.135871 0.141395 0.144789 0.153947 0.164149 0.168409 0.187735 0.197504 0.208880 0.224456 0.227962 0.242999 0.256213 0.264702 0.277716 0.281055 0.282887 0.293502 0.307107 0.314657 0.332603 0.343607 0.359318 0.368168 0.373563 0.380115 0.385737 0.399665 0.411460 0.417622 0.425583 0.432504 0.447809 0.452841 0.467969 0.486015 0.499779 0.516888 0.547655 0.575401 0.606783 0.619666 0.632529 0.642971 0.675470 0.682000 0.709698 0.711159 0.739737 0.774023 0.816618 0.822679 0.860854 0.887409 0.902791 0.926431 0.943325 0.959048 0.967552 0.990765 1.003109 1.039996 1.082352 1.113497 1.125199 1.132525 1.145378 1.159400 1.197674 1.254923 1.288250 1.341652 1.449753 1.518642 1.678656 1.736296 22.279984 22.427758 22.528445 22.563277 22.577751 22.620695 22.652605 22.659501 22.770096 31.536913 41.517011 41.565682 29.116881 29.117565 22.046285 15.958911 15.956191 15.956132 15.957475 15.954818 15.956247 15.954649 15.955875 15.955049 2.563836 2.426321 2.115992 1.572835 1.572535 1.728611 1.592231 1.561688 1.512168 1.718958 1.438565 1.648362 1.432471 1.394581 1.341465 1.381107 1.209600 1.273073 1.074554 1.319388 1.296494 1.402826 1.452251 2.140908 1.436403 1.633540 1.860903 1.477801 1.415390 1.635870 2.198934 1.953557 1.553830 1.639284 2.015698 1.514630 1.516651 1.486568 1.295317 1.802132 1.208493 1.194359 1.150796 1.272878 1.234434 1.377394 1.554250 1.656889 1.318291 1.450722 1.609052 1.247220 1.296309 1.309376 1.529781 1.377556 1.446475 1.530191 1.435912 1.482532 1.615319 2.056348 1.823475 1.434802 1.652573 2.040107 1.797516 1.707622 1.813494 1.659454 1.684702 2.543293 2.025605 1.719768 1.711713 2.218646 2.196082 1.992561 1.665179 2.795443 2.510180 2.193998 2.302449 3.212456 2.148819 2.003824 2.216952 2.675390 2.257442 2.623473 2.677352 2.456712 2.598154 2.908636 3.079030 2.720696 2.904286 3.000022 2.966010 2.778223 2.952346 2.670281 2.898613 2.638618 2.884945 2.688531 2.712936 2.900383 2.655862 2.602995 2.599911 2.817690 2.692376 2.881414 3.003263 3.995896 5.130988 5.066710 57.408047 57.406170 57.402985 57.397332 57.405990 57.388162 57.394624 57.395694 57.382143 80.071243 105.845311 105.845950 5.513385951445D+02 PT963.300S Tue Dec 5 11:34:18 2017 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 23 O O N C C C C C C C C C H H H H H H H H H H H -0.454808 -0.232325 -0.237067 0.336456 0.188477 -0.290462 -0.603315 0.202163 -0.398663 -0.263223 -0.214841 -0.796654 0.278304 0.246553 0.240432 0.216841 0.222201 0.231134 0.228866 0.241422 0.235441 0.262462 0.360608 0.00000 -9.94668 -9.92844 -9.91351 -9.91083 -9.90587 -9.90235 -9.89651 -0.97873 -0.93702 -0.85494 -0.77349 -0.69309 -0.67569 -0.65940 -0.63436 -0.57455 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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 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 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13230 0.85945 0.94630 0.90473 1.16420 1.03597 1.25568 0.38861 0.28751 0.47162 1.13252 0.85919 0.97279 0.86307 1.30999 1.03204 1.03493 0.43248 0.26851 0.35494 1.15918 0.83107 0.81512 0.73653 0.94704 1.01161 1.12261 0.09209 0.16272 0.35262 1.17433 0.81409 0.75702 0.33196 0.80618 0.92643 0.85385 -0.13350 -0.05688 0.16954 1.17445 0.81391 0.77241 0.33992 0.94354 0.77048 0.81730 -0.00667 0.02764 0.17863 1.17441 0.81403 0.75846 0.52588 0.93512 0.90285 0.76907 0.06994 0.11182 0.22697 1.17426 0.81436 0.73553 0.70775 0.95764 0.81718 0.90923 0.18925 0.11645 0.19207 1.17459 0.81418 0.79312 0.24956 0.88460 0.82558 0.75418 0.09026 0.07741 0.14861 1.17432 0.81416 0.74498 0.53106 0.89459 0.91391 0.82726 0.06214 0.14056 0.26787 1.17438 0.81418 0.75184 0.53103 0.90381 0.91849 0.79347 -0.00559 0.14533 0.22433 1.17442 0.81416 0.75612 0.52365 0.93690 0.88803 0.77743 0.12957 0.00633 0.20794 1.17420 0.81429 0.72573 0.71808 0.87109 0.93493 0.92975 0.17101 0.21134 0.23115 0.51254 0.22358 0.51049 0.23941 0.51153 0.25020 0.51365 0.25967 0.51308 0.27168 0.51532 0.25518 0.51561 0.25647 0.50788 0.25402 0.50524 0.26255 0.50572 0.23022 0.48331 0.15806 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 23 O O N C C C C C C C C C H H H H H H H H H H H -0.446346 -0.260458 -0.230587 0.356986 0.168389 -0.288535 -0.613709 0.187919 -0.370841 -0.251267 -0.214540 -0.781566 0.263885 0.250094 0.238269 0.226671 0.215234 0.229494 0.227913 0.238102 0.232207 0.264062 0.358622 0.00000 -5.59095206e-01 -1.49360363e+00 6.73058552e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4211 -3.7964 1.7107 4.3998 -58.3398 -67.3932 -72.9281 -2.6746 6.9473 6.2959 7.8806 -1.1729 -6.7077 -2.6746 6.9473 6.2959 -16.6519 -8.3995 -1.2531 -29.7571 -14.2967 -3.1841 -1.1292 -6.3573 3.0168 -5.7152 -1710.6168 -662.6446 -224.5402 38.0430 30.1684 54.5013 38.5832 11.1348 -6.7365 -403.4768 -358.3254 -147.7419 27.5486 24.8114 23.1728 0 -554.045424 7.336E-9 8.172E-5 5.8590195,-0.8720028,-4.9870168,-1.9885022,5.1651394,4.6808194 C01 [X(C9H11N1O2)] -0.5590952 -1.4936036 0.6730586 @ 0.000077769 -0.000062464 -0.000026211 0.000030906 -0.000167689 0.000083475 -0.000394578 0.000004891 -0.000013953 0.000210964 -0.000155013 -0.000030697 -0.000029697 0.000160445 0.000110795 -0.000160798 0.000064082 -0.000033546 0.000070644 0.000048422 -0.000023070 0.000166187 0.000122067 -0.000061044 0.000010059 0.000130793 0.000043986 0.000119152 -0.000054113 0.000015573 -0.000066195 -0.000088852 -0.000052038 0.000027258 -0.000013127 -0.000023193 -0.000003452 0.000010166 0.000012800 -0.000013641 0.000011766 0.000000148 -0.000013194 -0.000016169 0.000013969 -0.000012287 0.000006959 -0.000002963 0.000005178 -0.000036962 0.000006516 0.000039698 0.000001012 -0.000007167 0.000028321 -0.000036311 -0.000008907 -0.000007551 0.000035176 0.000016356 -0.000033429 0.000016350 -0.000012086 -0.000016419 0.000013277 -0.000013819 -0.000034895 0.000005294 0.000005076 154.10179999999997 AuxInfo=1/0/N:12,7,10,11,6,9,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s2s3;s5;s6;s9s10;s8;s6;s7;s7;s7;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000220766 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,7,10,11,6,9,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s2s3;s5;s6;s9s10;s8;s6;s7;s7;s7;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15586.inp" -scrdir="/scratch/" chk=000220766-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 000220766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 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 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| 0.000426 0.000091 0.008143 0.002375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.892025e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 688.9781090605 142 332 142 44 44 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 23 23 23 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 0 154.10179999999997 AuxInfo=1/0/N:12,7,10,11,6,9,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s2s3;s5;s6;s9s10;s8;s6;s7;s7;s7;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.539726 0.000000 2.808030 2.345186 0.000000 2.422245 2.816741 1.441010 0.000000 1.410645 3.970576 2.487726 1.422759 0.000000 3.711712 2.941828 2.484839 1.414934 2.438186 0.000000 2.857570 3.693499 1.482983 2.509904 3.068352 3.666506 0.000000 3.919139 1.267481 1.406628 2.467947 3.608999 3.067119 2.522264 0.000000 2.469034 4.934540 3.783676 2.465019 1.414333 2.818447 4.412469 4.817211 0.000000 4.232039 4.139282 3.780897 2.460910 2.822227 1.411083 4.851955 4.418817 2.443950 0.000000 3.750292 5.003308 4.287468 2.846482 2.447629 2.444656 5.153171 5.144225 1.411335 1.413245 0.000000 4.843329 2.441060 2.493096 3.836927 4.860594 4.527212 2.860099 1.528951 6.173715 5.909111 6.615978 0.000000 4.579071 2.596921 2.689668 2.160374 3.423134 1.092672 3.915444 2.870398 3.910995 2.179239 3.438372 4.221005 0.000000 2.642782 4.147722 2.154751 3.128259 3.329833 4.445383 1.104181 2.979923 4.710343 5.558227 5.666484 3.075048 4.797172 0.000000 2.711790 4.445384 2.112748 2.557615 2.839650 3.641049 1.100422 3.397422 4.010982 4.622503 4.771472 3.919435 4.052144 1.781704 0.000000 3.959546 3.967462 2.133855 3.331433 4.100852 4.257388 1.103450 2.742899 5.408190 5.532415 6.014250 2.610796 4.247401 1.804051 1.784999 0.000000 2.714958 5.892519 4.664484 3.456758 2.179086 3.916750 5.107317 5.730336 1.098328 3.441325 2.181170 7.015498 5.009252 5.232919 4.633923 6.152098 0.000000 5.326285 4.674459 4.656573 3.447550 3.916725 2.173483 5.769379 5.123662 3.438291 1.094569 2.181013 6.594042 2.509144 6.544710 5.551997 6.341507 4.349549 0.000000 4.637714 5.996559 5.382622 3.941650 3.438035 3.440351 6.216754 6.215575 2.173326 2.183200 1.095183 7.699234 4.349329 6.707441 5.770661 7.079580 2.506538 2.521037 0.000000 4.562659 3.230851 2.761011 4.141831 4.900491 5.097341 2.700377 2.202535 6.285352 6.435636 6.943887 1.104355 4.987336 2.519488 3.797325 2.542583 7.000069 7.235698 8.030397 0.000000 5.413806 3.111197 2.881183 4.239517 5.362326 4.804091 2.961527 2.189276 6.658819 6.215145 7.021049 1.106410 4.360593 3.391928 3.915078 2.317648 7.541248 6.830270 8.104054 1.786264 0.000000 5.666175 2.522737 3.384530 4.593390 5.635837 5.122982 3.936871 2.133677 6.886213 6.464289 7.241285 1.099753 4.707201 4.080890 4.993619 3.700691 7.739280 7.058856 8.296731 1.797440 1.789631 0.000000 0.989145 5.407425 3.789735 3.255072 1.983151 4.416992 3.788142 4.869027 2.514942 4.683836 3.915854 5.788875 5.369832 3.473562 3.525483 4.880822 2.335769 5.763677 4.630181 5.448073 6.386903 6.578158 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,7,10,11,6,9,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:23OO1NC3C3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;s3;s1s4;s4;s3;s2s3;s5;s6;s9s10;s8;s6;s7;s7;s7;s9;s10;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6163803 0.6978685 0.5450207 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= 4465 NPrTT= 22863 LenC2= 4250 LenP2D= 14900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.75D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.773558318340 -553.660387395776 0.113170922564 -553.943098402038 -0.282711006262 -554.003110719796 -0.060012317758 -554.041622469225 -0.038511749428 -554.045130804877 -0.003508335652 -554.045325165118 -0.000194360241 -554.045365764816 -0.000040599698 -554.045370493305 -0.000004728489 -554.045426806993 -0.000056313688 -554.045426606560 0.000000200434 -554.045426943272 -0.000000336712 -554.045426965785 -0.000000022513 -554.045426990923 -0.000000025138 -554.045426991874 -0.000000000951 -554.045426991919 -0.000000000045 -554.045426991925 -0.000000000006 -554.045426992 17 5.513386020831e+02 -2.671017885096e+03 8.766557469600e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015673. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 2.55D+02 8.36D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 7.57D+01 1.47D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 3.20D-01 5.47D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 7.65D-05 7.07D-04. 45 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 9.07D-09 1.04D-05. 5 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 8.04D-13 1.18D-07. 1 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 4.22D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.293 -3.270 115.391 -3.129 -5.321 66.438 247.218 -6.004 243.684 -7.517 -10.526 113.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT787.400S Tue Dec 5 11:37:41 2017 -18.80116 -18.72184 -14.03486 -9.99375 -9.97363 -9.94667 -9.92844 -9.91350 -9.91083 -9.90587 -9.90235 -9.89651 -0.97873 -0.93702 -0.85495 -0.77349 -0.69309 -0.67569 -0.65940 -0.63436 -0.57455 -0.55928 -0.50627 -0.49148 -0.44749 -0.42985 -0.42521 -0.41424 -0.39998 -0.38852 -0.37011 -0.36761 -0.35820 -0.34647 -0.34544 -0.32939 -0.31876 -0.30690 -0.30520 -0.29342 -0.24102 -0.20995 -0.19075 -0.18781 -0.04498 -0.02944 -0.00881 0.02410 0.07391 0.08040 0.09046 0.10686 0.12224 0.13196 0.13587 0.14140 0.14479 0.15395 0.16416 0.16841 0.18774 0.19751 0.20890 0.22446 0.22797 0.24301 0.25621 0.26470 0.27773 0.28106 0.28289 0.29351 0.30711 0.31466 0.33261 0.34362 0.35931 0.36816 0.37357 0.38011 0.38574 0.39967 0.41147 0.41762 0.42558 0.43249 0.44781 0.45284 0.46798 0.48602 0.49978 0.51689 0.54765 0.57538 0.60678 0.61966 0.63253 0.64295 0.67547 0.68200 0.70970 0.71116 0.73973 0.77401 0.81663 0.82268 0.86086 0.88741 0.90280 0.92643 0.94332 0.95905 0.96755 0.99077 1.00310 1.04000 1.08235 1.11350 1.12520 1.13253 1.14538 1.15940 1.19767 1.25492 1.28825 1.34166 1.44974 1.51864 1.67865 1.73629 22.27999 22.42776 22.52845 22.56328 22.57776 22.62070 22.65261 22.65951 22.77010 31.53691 41.51701 41.56569 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 23 O O N C C C C C C C C C H H H H H H H H H H H -0.446359 -0.260460 -0.230743 0.357065 0.168389 -0.288498 -0.613636 0.187932 -0.370827 -0.251289 -0.214546 -0.781529 0.263882 0.250087 0.238260 0.226663 0.215201 0.229495 0.227914 0.238099 0.232209 0.264062 0.358630 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.087729 -0.260460 -0.230743 0.357065 0.168389 -0.024615 0.101374 0.187932 -0.155626 -0.021794 0.013367 -0.047160 0.00000 4.61529655e-01 1.49502067e+00 7.40620609e-01 1.46292819e+02 -3.27037358e+00 1.15391311e+02 -3.12944045e+00 -5.32139693e+00 6.64376658e+01 -6.4226 0.0005 0.0006 0.0008 5.8958 11.7561 56.9234 83.0373 102.3431 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 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|A|A|A|A|A|A|A|A|A|A|A|A 56.9087 83.0286 102.3356 132.0735 166.6898 193.4902 199.9965 274.9587 321.8854 345.3655 349.7706 362.1416 455.2593 462.5107 528.1743 534.7396 566.5737 590.3629 592.4369 682.6369 727.5489 746.1301 790.9180 830.6868 875.2846 925.5702 967.0236 989.1504 1029.6021 1037.0586 1069.7372 1102.5758 1122.2591 1130.0366 1155.3748 1171.2908 1235.5060 1261.0948 1298.7623 1345.4552 1379.1158 1391.1842 1432.9071 1445.7100 1446.1900 1465.0098 1479.6277 1484.7054 1499.7053 1591.6242 1607.2065 1615.9840 2988.5064 2993.2577 3074.7733 3080.9918 3110.5978 3116.0548 3131.3179 3141.8218 3162.2246 3184.5004 3581.9424 4.8569 3.5000 4.2364 1.1110 1.3307 2.0574 4.7245 4.9887 3.2150 1.2775 4.6571 2.4406 4.0417 3.2692 5.4001 4.1027 4.3083 3.4376 4.5637 4.8968 3.9850 1.2775 5.6486 1.4639 3.9348 1.3826 1.3157 1.5746 1.6725 2.2431 2.3059 1.5522 1.9128 2.1327 1.2520 1.0571 2.5648 3.5170 1.5677 3.3130 1.2952 7.3106 1.8165 1.1978 1.2214 1.0626 1.0774 1.0512 2.7822 6.9673 7.0156 7.0004 1.0385 1.0346 1.0974 1.1022 1.0888 1.0997 1.0986 1.0886 1.0960 1.0972 1.0660 0.0093 0.0142 0.0261 0.0114 0.0218 0.0454 0.1113 0.2222 0.1963 0.0898 0.3357 0.1886 0.4936 0.4120 0.8876 0.6912 0.8148 0.7059 0.9437 1.3444 1.2428 0.4190 2.0819 0.5952 1.7761 0.6979 0.7249 0.9077 1.0446 1.4214 1.5547 1.1118 1.4194 1.6046 0.9847 0.8545 2.3068 3.2955 1.5581 3.5336 1.4514 8.3363 2.1974 1.4750 1.5051 1.3438 1.3898 1.3653 3.6868 10.3991 10.6772 10.7707 5.4646 5.4616 6.1128 6.1642 6.2072 6.2913 6.3468 6.3314 6.4570 6.5556 8.0582 1.0631 6.5377 3.8553 0.7355 0.9335 2.3614 4.7384 3.8699 7.7898 110.5106 0.4596 12.5302 8.2681 6.2393 5.7539 12.0609 3.6148 3.7536 9.4081 0.9570 0.5528 94.0530 23.4842 2.6009 6.4122 0.8055 0.5348 36.1029 7.9643 11.4225 90.0830 4.0707 10.6607 111.2804 45.1853 1.3293 2.2599 87.4065 14.6094 197.6053 79.0518 7.1876 42.4504 28.5048 19.8462 16.6444 10.1787 30.9067 82.0748 161.1508 21.2984 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