Gaussian 09 GINC-KIMIK2069 CBGUSER 000297122 EM64L-G09RevD.01 21-Apr-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 178.07859999999994 0 1 AuxInfo=1/0/N:9,11,13,10,12,7,8,6,3,4,5,1,2/E:(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18OOOO1O1NC3C3C3C3C3C3CHHHHH/rB:;;;;s4s5;s1;s2s7;s7;s6s9;s8;s3s10s11;s1s2;s9;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6313.inp" -scrdir="/scratch/" chk=000297122.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 000297122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 7 7 8 9 9 10 11 11 13 13 7 13 8 13 12 18 6 6 10 8 9 11 10 14 12 12 15 16 17 1.3935 1.4584 1.3675 1.4781 1.3346 1.0527 1.2135 1.2448 1.441 1.4475 1.3605 1.3677 1.4358 1.0938 1.42 1.4294 1.0895 1.0988 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 12 4 4 5 1 1 8 2 2 7 7 7 10 6 6 9 8 8 12 3 3 10 1 1 1 2 2 16 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 18 5 10 10 8 9 9 7 11 11 10 14 14 9 12 12 12 15 15 10 11 11 2 16 17 16 17 17 106.1945 106.6379 113.0409 123.0691 120.1244 116.8065 109.471 127.9883 122.5407 109.7659 127.9046 122.3296 116.4134 123.5921 119.9944 118.0911 121.0511 120.8578 116.0099 124.0027 119.9874 123.7324 114.419 121.8486 107.9308 108.4104 108.4151 107.3258 107.3221 117.1108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 13 13 8 8 8 18 18 4 4 5 5 1 1 9 9 1 1 8 8 2 2 7 7 7 7 14 14 6 6 9 9 8 8 15 15 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 13 13 13 8 8 13 13 13 12 12 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 8 9 2 16 17 7 11 1 16 17 10 11 9 12 9 12 2 11 2 11 10 14 10 14 12 15 12 15 6 12 6 12 3 11 3 11 3 10 3 10 0.0013 179.9844 -0.0049 115.946 -115.9537 -0.0059 -179.9934 0.0067 -116.6514 116.6684 -0.0842 179.926 0.0341 -179.9652 -179.9812 0.0194 0.003 179.9913 -179.9812 0.0071 -179.9927 0.0236 -0.0116 -179.9953 179.9962 0.0165 0.0102 -179.9695 179.9997 -0.0009 -0.016 179.9834 0.0289 -179.982 -179.9705 0.0187 179.9674 -0.0226 -0.052 179.958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 108 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 18 18 18 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= 3916 NPrTT= 20791 LenC2= 3617 LenP2D= 13029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.69D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01001 0.01153 0.01555 0.01696 0.01819 0.01854 0.01983 0.02016 0.02127 0.02192 0.02312 0.02500 0.07403 0.09817 0.10031 0.11439 0.11761 0.14553 0.15998 0.17941 0.21779 0.23183 0.24055 0.24581 0.24973 0.25019 0.25433 0.27198 0.31782 0.33805 0.33815 0.34375 0.34669 0.34946 0.35554 0.37033 0.37518 0.39195 0.40702 0.40804 0.45223 0.48963 0.49976 0.51466 0.61755 0.68574 0.90007 1.01968 RFO step: Lambda=-5.62951307D-06. 1 2 3 0.00185770 0.00000357 0.00000000 0.00000274 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.67224 2.80155 2.64514 2.82694 2.58745 1.95052 2.43207 2.51604 2.72565 2.69397 2.61076 2.62539 2.70434 2.06160 2.72783 2.69128 2.06092 2.08323 2.08322 1.85013 1.85194 1.86064 2.12164 2.09844 2.06310 1.92206 2.23443 2.12669 1.92672 2.21316 2.14331 2.03234 2.15785 2.09300 2.05699 2.09491 2.13128 2.04577 2.14854 2.08887 2.14502 2.05119 2.08697 1.87393 1.90955 1.90956 1.89409 1.89412 1.97960 0.00016 -3.14134 -0.00038 2.05193 -2.05273 -0.00037 3.14123 0.00046 -2.06189 2.06285 -0.00028 3.14124 -0.00185 3.14005 3.14095 -0.00033 0.00014 -3.14146 -3.14154 0.00005 3.14135 -0.00013 -0.00014 3.14156 -3.14154 -0.00002 0.00006 3.14158 -3.14115 0.00012 0.00034 -3.14157 -0.00041 3.14125 3.14150 -0.00002 3.14158 -0.00008 0.00006 3.14159 -0.00030 0.00008 -0.00036 -0.00006 -0.00046 0.00051 -0.00073 0.00079 0.00009 0.00069 -0.00033 -0.00007 0.00011 0.00002 0.00036 0.00017 0.00004 -0.00002 -0.00002 -0.00025 -0.00020 -0.00009 -0.00013 0.00039 -0.00026 0.00002 -0.00004 0.00002 0.00005 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00010 -0.00018 0.00007 0.00002 0.00009 -0.00011 -0.00022 0.00031 -0.00009 0.00038 -0.00009 -0.00009 -0.00007 -0.00007 -0.00004 0.00000 0.00000 0.00000 0.00008 -0.00009 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00005 0.00006 0.00008 0.00007 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00012 0.00038 -0.00011 0.00003 -0.00024 0.00005 -0.00003 0.00001 0.00015 -0.00001 0.00014 0.00012 -0.00003 -0.00001 -0.00001 0.00012 0.00015 0.00052 0.00004 0.00001 -0.00006 -0.00004 0.00006 -0.00002 -0.00008 0.00006 0.00002 0.00009 -0.00007 -0.00002 0.00002 0.00008 -0.00010 0.00002 -0.00007 0.00005 0.00000 0.00001 -0.00001 -0.00014 -0.00001 -0.00001 0.00001 0.00001 0.00013 0.00000 0.00000 0.00000 -0.00008 0.00007 0.00000 0.00000 0.00000 0.00009 -0.00008 -0.00004 -0.00005 -0.00014 -0.00012 0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00072 0.00028 -0.00063 -0.00044 -0.00154 0.00254 -0.00086 0.00156 -0.00103 0.00180 -0.00070 -0.00016 0.00058 0.00006 0.00146 0.00049 0.00004 -0.00010 -0.00010 -0.00092 -0.00073 -0.00117 -0.00112 0.00160 -0.00048 0.00019 -0.00013 -0.00006 0.00012 -0.00019 0.00007 0.00025 -0.00029 0.00004 0.00037 -0.00020 -0.00017 0.00002 0.00020 -0.00022 -0.00124 0.00135 -0.00011 0.00134 -0.00038 -0.00038 -0.00006 -0.00007 -0.00035 0.00014 -0.00008 -0.00013 0.00036 -0.00060 0.00002 -0.00011 0.00006 -0.00020 0.00032 0.00232 0.00310 0.00448 0.00361 0.00224 0.00137 -0.00011 0.00002 0.00010 0.00023 0.00026 -0.00024 0.00001 -0.00049 0.00027 -0.00023 0.00012 -0.00038 -0.00149 -0.00060 -0.00101 -0.00012 0.00266 0.00187 0.00175 0.00096 -0.00144 -0.00069 -0.00096 -0.00020 -0.00074 0.00028 -0.00065 -0.00048 -0.00166 0.00291 -0.00097 0.00160 -0.00128 0.00185 -0.00073 -0.00014 0.00073 0.00006 0.00161 0.00061 0.00001 -0.00011 -0.00012 -0.00081 -0.00058 -0.00065 -0.00108 0.00162 -0.00054 0.00015 -0.00007 -0.00008 0.00004 -0.00013 0.00009 0.00034 -0.00036 0.00002 0.00039 -0.00012 -0.00027 0.00004 0.00012 -0.00017 -0.00124 0.00136 -0.00012 0.00120 -0.00039 -0.00039 -0.00005 -0.00006 -0.00022 0.00014 -0.00008 -0.00013 0.00027 -0.00052 0.00002 -0.00011 0.00007 -0.00010 0.00024 0.00228 0.00305 0.00434 0.00348 0.00229 0.00143 -0.00011 0.00002 0.00010 0.00023 0.00026 -0.00023 0.00001 -0.00048 0.00027 -0.00023 0.00012 -0.00037 -0.00146 -0.00059 -0.00100 -0.00012 0.00263 0.00184 0.00173 0.00094 -0.00142 -0.00068 -0.00095 -0.00020 2.67150 2.80184 2.64449 2.82646 2.58579 1.95343 2.43111 2.51764 2.72437 2.69582 2.61003 2.62524 2.70506 2.06166 2.72944 2.69189 2.06093 2.08311 2.08310 1.84932 1.85136 1.85999 2.12056 2.10006 2.06257 1.92221 2.23436 2.12661 1.92676 2.21303 2.14340 2.03268 2.15749 2.09302 2.05739 2.09478 2.13101 2.04581 2.14866 2.08871 2.14378 2.05255 2.08686 1.87513 1.90916 1.90918 1.89404 1.89405 1.97938 0.00030 -3.14142 -0.00051 2.05221 -2.05325 -0.00035 3.14112 0.00053 -2.06200 2.06309 0.00200 -3.13890 0.00249 -3.13965 -3.13994 0.00110 0.00003 -3.14144 -3.14144 0.00027 -3.14158 -0.00037 -0.00013 3.14108 -3.14127 -0.00025 0.00019 3.14121 3.14057 -0.00046 -0.00066 3.14150 0.00221 -3.14009 -3.13995 0.00093 3.14016 -0.00076 -0.00088 3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000786 0.000196 0.009502 0.001859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.381290e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 5 6 7 7 8 9 9 10 11 11 13 13 7 13 8 13 12 18 6 6 10 8 9 11 10 14 12 12 15 16 17 1.4141 1.4825 1.3997 1.496 1.3692 1.0322 1.287 1.3314 1.4424 1.4256 1.3816 1.3893 1.4311 1.091 1.4435 1.4242 1.0906 1.1024 1.1024 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-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 7 8 12 4 4 5 1 1 8 2 2 7 7 7 10 6 6 9 8 8 12 3 3 10 1 1 1 2 2 16 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 13 18 5 10 10 8 9 9 7 11 11 10 14 14 9 12 12 12 15 15 10 11 11 2 16 17 16 17 17 106.0046 106.1084 106.6069 121.561 120.2318 118.2072 110.1259 128.0235 121.8506 110.393 126.8044 122.8025 116.4444 123.6356 119.92 117.8571 120.0294 122.1135 117.2142 123.1022 119.6837 122.9005 117.5247 119.5748 107.3681 109.409 109.41 108.5234 108.5248 113.4225 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 13 13 7 7 7 13 13 8 8 8 18 18 4 4 5 5 1 1 9 9 1 1 8 8 2 2 7 7 7 7 14 14 6 6 9 9 8 8 15 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 13 13 13 8 8 13 13 13 12 12 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 8 9 2 16 17 7 11 1 16 17 10 11 9 12 9 12 2 11 2 11 10 14 10 14 12 15 12 15 6 12 6 12 3 11 3 11 3 10 3 0.009 -179.9856 -0.0217 117.5671 -117.6128 -0.0215 179.9791 0.0265 -118.1377 118.1927 -0.0163 -180.0203 -0.1062 -180.0884 -180.0369 -0.0191 0.0081 -179.9923 -179.9968 0.0027 -180.0138 -0.0077 -0.0079 179.9982 -179.9969 -0.0012 0.0037 179.9994 180.0252 0.0071 0.0194 180.0012 -0.0236 -180.0195 -180.005 -0.0009 179.9994 -0.0044 0.0037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.07859999999994 AuxInfo=1/0/N:9,11,13,10,12,7,8,6,3,4,5,1,2/E:(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18OOOO1O1NC3C3C3C3C3C3CHHHHH/rB:;;;;s4s5;s1;s2s7;s7;s6s9;s8;s3s10s11;s1s2;s9;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.374615 0.000000 5.471598 4.774068 0.000000 5.130152 6.222436 4.119118 0.000000 5.992992 6.271765 2.533083 2.161133 0.000000 4.935016 5.567000 2.907118 1.213492 1.244783 0.000000 1.393534 2.303067 4.102845 4.089886 4.666265 3.687103 0.000000 2.319901 1.367497 3.554779 4.944715 4.904799 4.219597 1.447501 0.000000 2.475231 3.592011 3.726015 2.734752 3.581544 2.467083 1.360503 2.462686 0.000000 3.721073 4.127896 2.429522 2.303120 2.289965 1.441025 2.377045 2.778587 1.435781 0.000000 3.617518 2.457395 2.324169 4.792171 4.165997 3.809002 2.466460 1.367717 2.910766 2.490337 0.000000 4.143939 3.690811 1.334633 3.588551 2.736881 2.490777 2.769337 2.372444 2.483830 1.420021 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-0.08436 -0.10173 0.27554 -0.00101 -0.14702 -0.00025 0.26714 -0.10549 -0.15402 0.00319 0.19792 0.11391 0.01617 -0.45737 0.08052 -0.23501 -0.40890 -0.00031 0.13606 -0.00009 -0.40609 -0.11902 0.17740 -0.01614 0.02571 0.00144 0.49752 0.22481 0.32551 -0.00384 0.00358 1.10669 0.00335 0.09522 0.00121 0.00256 0.57607 -0.29079 -0.78309 -1.03130 -0.00619 -2.03274 -1.22582 -1.38632 -1.74004 -0.00535 0.51065 -0.53391 -0.00179 0.03830 0.48036 -0.53886 0.04427 -0.25611 0.29107 0.01670 -0.18851 0.30953 -0.00484 -0.00512 0.00770 -0.01576 0.00653 -0.02505 -0.03214 -0.00336 0.01195 -0.00666 -0.00597 0.00105 -0.00486 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13235 0.85930 0.95106 0.90065 0.95604 1.13836 1.33771 0.15339 0.34919 0.46285 1.13235 0.85928 0.95296 0.89760 1.01968 1.10121 1.31148 0.20828 0.29057 0.45584 1.13224 0.85949 0.94399 0.89253 1.04637 1.17707 1.25031 0.22378 0.37768 0.49381 1.13259 0.85894 0.98192 0.90701 1.35405 0.94084 1.05963 0.41345 0.17372 0.35175 1.13253 0.85906 0.96802 0.92614 1.14554 1.11576 1.10797 0.32732 0.29129 0.40400 1.15946 0.83056 0.89696 0.55716 1.02092 0.97213 1.00029 0.17963 0.03435 0.29587 1.17432 0.81399 0.77018 0.29616 0.85984 0.85338 0.87503 -0.08139 -0.00178 0.21075 1.17439 0.81392 0.78130 0.28360 0.79179 0.95399 0.82325 -0.05707 -0.00034 0.19778 1.17425 0.81411 0.74298 0.57516 0.89950 0.95983 0.79855 0.15262 0.15963 0.22074 1.17418 0.81410 0.75008 0.34838 0.79621 0.91186 0.92510 -0.05032 -0.17563 0.25476 1.17422 0.81415 0.74196 0.55584 0.88372 0.95382 0.83524 0.07845 0.16182 0.24059 1.17441 0.81398 0.77898 0.28654 0.88492 0.87308 0.79164 0.02362 -0.01637 0.17976 1.17459 0.81395 0.78101 0.61389 0.83294 0.63546 1.04096 0.04932 0.05051 0.22363 0.50049 0.19617 0.50416 0.20425 0.51474 0.23487 0.51474 0.23486 0.42477 0.17891 4.9255 0.5900 -0.0443 4.9609 -73.1111 -79.6169 -72.3921 -6.0496 0.0258 -0.0514 1.9289 -4.5769 2.6480 -6.0496 0.0258 -0.0514 88.8965 5.0138 -5.4238 1.2378 6.6981 -2.6437 -0.8218 -2.4338 -1.8109 -0.2034 -2069.6067 -733.8240 -74.7369 -127.4850 11.0674 22.8396 -5.8219 10.2001 -6.0575 -530.1370 -342.3843 -136.2200 -1.7055 4.5826 2.0181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.07859999999994 AuxInfo=1/0/N:9,11,13,10,12,7,8,6,3,4,5,1,2/E:(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18OOOO1O1NC3C3C3C3C3C3CHHHHH/rB:;;;;s4s5;s1;s2s7;s7;s6s9;s8;s3s10s11;s1s2;s9;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.399956 0.000000 5.575091 4.876789 0.000000 5.182015 6.300449 4.197326 0.000000 6.117549 6.381872 2.528193 2.285353 0.000000 4.967269 5.598097 2.910746 1.286997 1.331433 0.000000 1.414088 2.319969 4.182779 4.141901 4.771617 3.702854 0.000000 2.327923 1.399746 3.639996 4.987458 4.984277 4.214391 1.425587 0.000000 2.513001 3.627699 3.777362 2.763303 3.668258 2.461165 1.381556 2.453500 0.000000 3.753536 4.157626 2.470959 2.367706 2.380857 1.442351 2.391150 2.772040 1.431074 0.000000 3.650846 2.493885 2.388578 4.845144 4.218683 3.796535 2.471509 1.389295 2.907292 2.478156 0.000000 4.209571 3.740134 1.369219 3.672762 2.795106 2.499595 2.813723 2.401680 2.515550 1.443505 1.424164 0.000000 1.482518 1.495953 5.948052 6.428847 7.011126 6.006378 2.313769 2.314978 3.669691 4.644126 3.675283 4.664820 0.000000 2.864295 4.503550 4.657139 2.428786 3.994908 2.669625 2.183711 3.462447 1.090952 2.189887 3.997907 3.496128 4.245749 0.000000 4.512078 2.831061 2.610659 5.808477 4.871246 4.676483 3.473055 2.185057 3.997861 3.466624 1.090590 2.180809 4.235109 5.088398 0.000000 2.121164 2.121553 6.597020 7.047258 7.669249 6.661966 3.041181 3.036460 4.335694 5.324762 4.331549 5.340732 1.102396 4.839976 4.813668 0.000000 2.121175 2.121569 6.597760 7.047547 7.670318 6.662779 3.041517 3.036864 4.336139 5.325402 4.332112 5.341417 1.102394 4.840337 4.814213 1.843017 0.000000 6.011116 5.661644 1.032170 3.591024 1.601353 2.341510 4.597117 4.337544 3.884561 2.458426 3.235005 1.935967 6.588897 4.580765 3.611184 7.246714 7.247403 0.000000 1.7519156 0.5371204 0.4122335 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 20791 LenC2= 3610 LenP2D= 12954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.78D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -699.395214571269 -699.486193188854 -0.090978617585 -699.594994874500 -0.108801685646 -698.967361683853 0.627633190647 -699.578245869524 -0.610884185671 -699.637703217503 -0.059457347979 -699.664719031954 -0.027015814451 -699.667400356099 -0.002681324145 -699.667732664435 -0.000332308336 -699.667773188191 -0.000040523756 -699.667774252681 -0.000001064490 -699.667795597901 -0.000021345220 -699.667795683464 -0.000000085563 -699.667795720252 -0.000000036789 -699.667795754887 -0.000000034635 -699.667795765960 -0.000000011073 -699.667795767622 -0.000000001662 -699.667795767678 -0.000000000056 -699.667795767698 -0.000000000020 -699.667795767700 -0.000000000003 -699.667795768 20 6.975721772213e+02 -3.219278424030e+03 1.032322510408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93785001e+00 2.32133755e-01 -1.74297751e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.002218856 -0.012846206 -0.000237330 0.016230872 0.011363192 0.000021517 -0.045655884 0.026160471 0.000892146 -0.018194536 -0.099780557 -0.001518336 -0.071620001 0.066399859 0.001868927 0.071220221 0.031958592 -0.000169069 0.004511439 0.019036040 0.000265615 -0.010593437 -0.023190670 -0.000292822 -0.017273372 -0.006325159 0.000094700 0.018754998 -0.009396546 -0.000370300 -0.008074086 0.001869431 0.000110594 0.009524559 -0.002234279 -0.000155603 0.007978623 -0.000219954 -0.000080392 0.000349801 0.001712619 0.000010164 -0.000904290 0.000367637 0.000036545 0.006711118 -0.001178975 -0.001845330 0.006755990 -0.001250821 0.001655441 0.028059129 -0.002444674 -0.000286468 0.099780557 0.024416921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.688296497645 -699.688314748801 -0.000018251156 -699.688273804262 0.000040944539 -699.688318677470 -0.000044873208 -699.688324166881 -0.000005489411 -699.688324339938 -0.000000173057 -699.688324388469 -0.000000048531 -699.688324392377 -0.000000003909 -699.688324392784 -0.000000000407 -699.688324392803 -0.000000000019 -699.688324392820 -0.000000000017 -699.688324393 11 6.967982594208e+02 -3.195915056876e+03 1.021126171479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00038 0.03881 -0.55726 0.00006 0.15418 -0.02322 -0.59992 0.00046 0.17114 -0.38891 0.01044 0.24579 0.20448 -0.12406 0.02064 0.00180 0.38478 -0.32368 0.02753 -0.55532 0.00331 -0.00252 0.99508 -0.00295 -0.00081 -0.11699 -0.27788 0.13127 0.57166 0.03096 -0.31102 0.04720 1.41159 0.63296 3.97355 -0.00467 0.46732 -0.34955 -0.38868 0.09384 0.58579 -0.71265 0.02680 0.21730 0.07299 -0.05474 -0.07968 0.06985 -0.02539 -0.01077 0.00927 -0.01201 -0.00775 -0.02511 -0.03593 -0.00028 -0.02664 -0.02453 0.01060 -0.01962 0.03394 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13241 0.85925 0.95453 0.91064 0.94355 1.12923 1.33448 0.16488 0.35674 0.46776 1.13242 0.85922 0.95679 0.90944 1.00172 1.09177 1.31021 0.21945 0.29918 0.46157 1.13232 0.85939 0.95091 0.90090 1.04448 1.16308 1.24423 0.21205 0.37419 0.49438 1.13276 0.85882 0.99167 0.93290 1.34598 0.88488 1.05631 0.43384 0.18962 0.37082 1.13271 0.85893 0.97898 0.94962 1.09710 1.08710 1.11633 0.34455 0.29008 0.42780 1.15963 0.83051 0.88858 0.65340 0.98856 0.94462 0.98186 0.16999 0.04342 0.31604 1.17434 0.81400 0.76938 0.31061 0.85357 0.85436 0.86721 -0.07846 -0.02096 0.21096 1.17443 0.81393 0.78015 0.30949 0.78084 0.95041 0.81901 -0.05148 -0.00468 0.20049 1.17428 0.81412 0.74532 0.57832 0.89133 0.96206 0.79330 0.15081 0.15816 0.21837 1.17424 0.81411 0.75363 0.34917 0.79244 0.90981 0.90874 -0.08685 -0.19231 0.24933 1.17424 0.81417 0.74296 0.55886 0.88146 0.95246 0.82790 0.07724 0.15833 0.24103 1.17445 0.81400 0.77649 0.31681 0.88269 0.85925 0.78535 0.03320 -0.00089 0.18594 1.17463 0.81398 0.77999 0.62418 0.82710 0.62723 1.03621 0.05308 0.04940 0.21542 0.50032 0.19093 0.50354 0.20536 0.51267 0.23546 0.51266 0.23545 0.44054 0.19132 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N C C C C C C C H H H H H -0.253465 -0.241783 -0.375926 -0.197611 -0.283200 0.023399 0.244988 0.227416 -0.486064 0.327692 -0.428652 0.172700 -0.201234 0.308744 0.291101 0.251870 0.251887 0.368139 0.00000 2.28978782e+00 1.37777388e-01 -2.20127593e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8201 0.3502 -0.0560 5.8309 -74.7382 -80.4111 -72.8944 -5.3699 0.0768 -0.0703 1.2764 -4.3965 3.1202 -5.3699 0.0768 -0.0703 108.4733 1.3851 -5.5044 5.5909 2.4407 -2.9454 0.4883 -2.8193 -1.8987 -0.0812 -2126.6852 -753.7507 -75.2569 -121.2355 12.0318 38.3132 -6.2473 10.9072 -6.2957 -553.3140 -355.9183 -139.2043 -2.0344 5.0950 3.9070 0 -699.6883244 9.123E-9 3.754E-4 0.9489568,-3.2687236,2.3197668,-3.9924126,0.0570869,-0.0522645 C01 [X(C7H5N1O5)] 2.2897878 0.1377774 -0.0220128 @ -0.000194339 -0.000200352 -0.000005025 -0.000124926 0.000093989 0.000002392 0.000631372 -0.000152566 -0.000034859 -0.000056985 0.000761173 0.000088902 -0.000533142 0.000583471 0.000036255 0.000544637 -0.001486671 -0.000214545 -0.000178188 -0.000833086 -0.000012647 0.000477900 0.000649955 0.000011145 0.000392409 0.000060008 0.000006193 -0.000072819 -0.000138085 0.000046922 0.000374128 -0.000229288 -0.000015094 -0.000401600 0.000941679 0.000024581 -0.000417634 0.000247157 0.000009010 0.000007969 -0.000026445 -0.000002143 -0.000079539 0.000058176 -0.000000021 0.000024403 -0.000022709 -0.000043728 0.000025538 -0.000023382 0.000044504 -0.000419184 -0.000283025 0.000058159 178.07859999999994 AuxInfo=1/0/N:9,11,13,10,12,7,8,6,3,4,5,1,2/E:(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18OOOO1O1NC3C3C3C3C3C3CHHHHH/rB:;;;;s4s5;s1;s2s7;s7;s6s9;s8;s3s10s11;s1s2;s9;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000297122 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H5NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.07859999999994 0 1 AuxInfo=1/0/N:9,11,13,10,12,7,8,6,3,4,5,1,2/E:(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18OOOO1O1NC3C3C3C3C3C3CHHHHH/rB:;;;;s4s5;s1;s2s7;s7;s6s9;s8;s3s10s11;s1s2;s9;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6825.inp" -scrdir="/scratch/" chk=000297122-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 000297122 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.001484 0.000375 0.010502 0.002008 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.567130e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.3023209998 140 332 140 47 47 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.07859999999994 AuxInfo=1/0/N:9,11,13,10,12,7,8,6,3,4,5,1,2/E:(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18OOOO1O1NC3C3C3C3C3C3CHHHHH/rB:;;;;s4s5;s1;s2s7;s7;s6s9;s8;s3s10s11;s1s2;s9;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.399956 0.000000 5.575091 4.876789 0.000000 5.182015 6.300448 4.197326 0.000000 6.117549 6.381872 2.528192 2.285353 0.000000 4.967269 5.598096 2.910745 1.286998 1.331433 0.000000 1.414089 2.319969 4.182779 4.141901 4.771616 3.702853 0.000000 2.327923 1.399746 3.639996 4.987458 4.984277 4.214391 1.425587 0.000000 2.513002 3.627699 3.777362 2.763302 3.668258 2.461164 1.381557 2.453500 0.000000 3.753537 4.157626 2.470960 2.367706 2.380856 1.442350 2.391150 2.772041 1.431074 0.000000 3.650846 2.493885 2.388578 4.845144 4.218683 3.796535 2.471509 1.389295 2.907292 2.478156 0.000000 4.209570 3.740134 1.369220 3.672762 2.795107 2.499595 2.813722 2.401679 2.515550 1.443505 1.424163 0.000000 1.482518 1.495954 5.948053 6.428847 7.011125 6.006377 2.313769 2.314978 3.669691 4.644126 3.675283 4.664819 0.000000 2.864295 4.503550 4.657138 2.428785 3.994907 2.669624 2.183710 3.462447 1.090952 2.189886 3.997906 3.496127 4.245749 0.000000 4.512078 2.831060 2.610659 5.808477 4.871246 4.676483 3.473055 2.185057 3.997862 3.466624 1.090590 2.180810 4.235110 5.088398 0.000000 2.121163 2.121553 6.597020 7.047257 7.669248 6.661965 3.041180 3.036459 4.335694 5.324762 4.331548 5.340731 1.102396 4.839976 4.813668 0.000000 2.121174 2.121569 6.597760 7.047547 7.670317 6.662779 3.041518 3.036864 4.336139 5.325403 4.332112 5.341417 1.102394 4.840337 4.814213 1.843017 0.000000 6.011116 5.661644 1.032170 3.591024 1.601353 2.341509 4.597116 4.337545 3.884561 2.458426 3.235005 1.935968 6.588897 4.580765 3.611185 7.246714 7.247403 0.000000 C7H5NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.07859999999994 AuxInfo=1/0/N:9,11,13,10,12,7,8,6,3,4,5,1,2/E:(10,11)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:18OOOO1O1NC3C3C3C3C3C3CHHHHH/rB:;;;;s4s5;s1;s2s7;s7;s6s9;s8;s3s10s11;s1s2;s9;s11;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;; 1.7519158 0.5371205 0.4122335 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= 3916 NPrTT= 20791 LenC2= 3610 LenP2D= 12954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 2.78D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -699.396358427803 -699.483296436626 -0.086938008822 -699.585432723713 -0.102136287087 -698.352463991493 1.232968732220 -699.491829242205 -1.139365250712 -699.530196892691 -0.038367650486 -699.682898052966 -0.152701160275 -699.685239768030 -0.002341715064 -699.688147489212 -0.002907721182 -699.688299775476 -0.000152286264 -699.688311489381 -0.000011713905 -699.688316413309 -0.000004923928 -699.688315084931 0.000001328378 -699.688316585684 -0.000001500753 -699.688316717524 -0.000000131840 -699.688316751210 -0.000000033685 -699.688316760299 -0.000000009090 -699.688316760646 -0.000000000347 -699.688316760685 -0.000000000039 -699.688316760693 -0.000000000008 -699.688316760707 -0.000000000013 -699.688316761 21 6.967983237529e+02 -3.195915204499e+03 1.021126242986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 402653184 MDV= 353860506 LenX= 353860506 LenY= 353840465 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120508. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.67D-15 1.75D-09 XBig12= 1.04D+03 2.51D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.67D-15 1.75D-09 XBig12= 4.52D+02 5.71D+00. 54 vectors produced by pass 2 Test12= 7.67D-15 1.75D-09 XBig12= 2.32D+00 2.29D-01. 54 vectors produced by pass 3 Test12= 7.67D-15 1.75D-09 XBig12= 3.12D-03 7.01D-03. 51 vectors produced by pass 4 Test12= 7.67D-15 1.75D-09 XBig12= 1.24D-06 1.43D-04. 16 vectors produced by pass 5 Test12= 7.67D-15 1.75D-09 XBig12= 1.61D-10 2.52D-06. 2 vectors produced by pass 6 Test12= 7.67D-15 1.75D-09 XBig12= 2.52D-14 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 285 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.424 6.116 111.883 -0.002 0.008 42.551 474.358 47.504 329.997 -0.034 0.067 61.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT562.200S 2018-04-21T18:58:59.000+02:00 -18.85223 -18.84325 -18.80995 -18.80916 -18.80835 -14.21903 -10.04927 -10.02050 -10.01774 -10.00626 -9.99135 -9.95419 -9.94794 -1.11267 -1.06757 -1.00294 -0.98437 -0.95343 -0.83385 -0.77038 -0.72707 -0.68924 -0.63179 -0.60363 -0.58949 -0.54102 -0.51610 -0.49693 -0.49472 -0.47628 -0.45476 -0.44709 -0.44275 -0.43539 -0.42565 -0.40265 -0.36422 -0.36234 -0.35361 -0.35083 -0.33828 -0.28999 -0.27454 -0.26779 -0.25195 -0.25000 -0.21526 -0.14487 -0.06696 -0.04758 -0.00763 0.01915 0.03229 0.06247 0.06655 0.07424 0.08018 0.12148 0.13606 0.14143 0.15225 0.15326 0.17925 0.19794 0.20225 0.20539 0.21698 0.22688 0.24543 0.25459 0.25522 0.29436 0.30161 0.32306 0.32779 0.33285 0.33678 0.34681 0.36134 0.37647 0.38052 0.40248 0.41103 0.42445 0.43291 0.44884 0.47030 0.49316 0.52365 0.52473 0.53846 0.57366 0.58453 0.59802 0.65326 0.66601 0.67769 0.71023 0.71053 0.71618 0.72883 0.73402 0.78350 0.78571 0.80561 0.82515 0.87268 0.90816 0.92148 0.93715 0.95151 0.97594 0.99959 1.03934 1.05089 1.06085 1.08068 1.15372 1.17146 1.27486 1.34578 1.37677 1.52392 1.66546 1.70483 1.74815 1.81024 22.19200 22.42186 22.47120 22.52655 22.59092 22.65188 22.72118 31.34127 41.43692 41.47928 41.50646 41.52591 41.55760 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N C C C C C C C H H H H H -0.253448 -0.241771 -0.375922 -0.197618 -0.283203 0.023425 0.245009 0.227420 -0.486045 0.327614 -0.428640 0.172709 -0.201270 0.308735 0.291096 0.251880 0.251890 0.368141 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 O O N C C C C C C C -0.253448 -0.241771 -0.007781 -0.197618 -0.283203 0.023425 0.245009 0.227420 -0.177311 0.327614 -0.137544 0.172709 0.302499 0.00000 2.28574758e+00 1.94553837e-01 1.54340870e-04 1.82423593e+02 6.11580711e+00 1.11882874e+02 -2.29111842e-03 7.73665018e-03 4.25512289e+01 -7.9258 -5.6145 -0.0005 -0.0005 0.0003 6.6632 44.5263 94.0404 115.1641 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 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 44.3780 94.0332 115.1617 166.2960 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