Gaussian 09 GINC-KIMIK2034 CBGUSER 000211263 EM64L-G09RevD.01 19-Nov-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 188.09989999999993 0 1 AuxInfo=1/0/N:13,9,12,10,8,14,11,7,5,4,6,1,2,3/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:24O1O1O1NN2NNC3CCC3C3CC3HHHHHHHHHH/rB:;;;;s2s3;;s4;s8;s4;s4s5s6;s5s8;s9;s1s7s10;s9;s9;s10;s10;s12;s13;s13;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12618.inp" -scrdir="/scratch/" chk=000211263.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 000211263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 13 14 6 6 8 10 11 11 12 11 14 23 24 9 12 13 15 16 14 17 18 19 20 21 22 1.2182 1.2065 1.2349 1.3885 1.4647 1.4208 1.3684 1.3695 1.457 1.379 1.0156 1.0104 1.4844 1.4218 1.5265 1.1195 1.1138 1.5417 1.1196 1.1222 1.0797 1.0979 1.098 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 8 8 10 11 2 2 3 14 14 23 4 4 9 8 8 8 13 13 15 4 4 4 14 14 17 4 4 5 5 5 8 9 9 9 20 20 21 1 1 7 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 11 11 12 3 11 11 23 24 24 9 12 12 13 15 16 15 16 16 14 17 18 17 18 18 5 6 6 8 19 19 20 21 22 21 22 22 7 10 10 126.3337 106.7487 126.9112 106.1959 124.6547 119.5021 115.8432 122.6331 120.1474 116.8521 124.4867 105.9737 129.5377 111.6038 110.8258 109.2385 110.3891 109.9393 104.6103 109.7879 110.2122 110.5665 108.3214 111.6057 106.2668 110.3314 125.2069 124.4525 110.7406 122.104 127.1551 111.6591 110.8055 112.1811 107.33 107.3352 107.2801 122.7419 121.5368 115.712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 10 10 11 11 8 8 8 11 11 11 8 8 10 10 12 12 11 11 2 2 3 3 23 23 24 24 4 4 4 12 12 12 4 4 9 9 8 8 8 15 15 15 16 16 16 4 4 17 17 18 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 11 11 11 11 14 14 14 14 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 9 12 9 12 14 17 18 14 17 18 5 6 5 6 4 6 8 19 4 5 4 5 1 10 1 10 13 15 16 13 15 16 5 19 5 19 20 21 22 20 21 22 20 21 22 1 7 1 7 1 7 0.4787 -179.9729 -178.6545 0.8938 -79.9761 39.2632 156.4537 98.9859 -141.7749 -24.5843 -1.0242 177.9124 179.8491 -1.2143 0.705 -178.2412 -0.1263 179.7006 169.686 -11.5233 -10.3777 168.413 -175.4127 5.6825 -2.5937 178.5014 -88.9041 34.5687 149.3141 91.6589 -144.8683 -30.1229 -0.4994 179.6846 179.0179 -0.7981 -58.9459 -178.5338 61.5933 177.3341 57.7462 -62.1267 62.4302 -57.1576 -177.0306 89.8881 -91.1926 -30.5045 148.4148 -147.1526 31.7667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5105 LenP2D= 17664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.97D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00416 0.00912 0.00951 0.01182 0.01279 0.01426 0.01817 0.01880 0.01952 0.02064 0.02549 0.03751 0.04170 0.05107 0.05483 0.05491 0.05644 0.06429 0.07286 0.09527 0.09842 0.10690 0.12871 0.14530 0.15610 0.15779 0.15985 0.16002 0.16022 0.16069 0.21812 0.22283 0.22871 0.24258 0.24562 0.24827 0.24995 0.25474 0.26574 0.26824 0.29540 0.29764 0.31371 0.31593 0.31813 0.32210 0.33736 0.33854 0.33921 0.33982 0.34175 0.36036 0.36116 0.37076 0.41103 0.42947 0.45567 0.45856 0.47841 0.49018 0.49695 0.64305 0.72051 0.89906 0.97772 RFO step: Lambda=-1.77385492D-06. 1 2 3 0.00225113 0.00000409 0.00000000 0.00000398 0.00000052 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A38 A39 A40 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 D47 D48 D49 D50 D51 2.39483 2.42217 2.49203 2.64505 2.79856 2.66407 2.55363 2.61030 2.71576 2.59139 1.94170 1.92777 2.84170 2.67392 2.93992 2.08942 2.08787 2.93689 2.07771 2.07680 2.05550 2.08632 2.08632 2.08884 2.16357 1.85332 2.26629 1.83108 2.14897 2.07893 2.05528 2.09382 2.07647 2.11175 2.16849 1.83829 2.27596 1.97230 1.92619 1.87810 1.92117 1.90088 1.86118 1.95258 1.89174 1.89653 1.86571 1.93959 1.91694 1.95689 2.17744 2.14880 1.94513 2.11447 2.22354 1.93895 1.91920 1.95029 1.89169 1.88074 1.88090 2.17589 2.10678 2.00052 -0.02553 -3.13792 3.11804 0.00565 -1.47347 0.57930 2.66179 1.66565 -2.56477 -0.48228 -0.01088 3.11956 3.13286 -0.01990 0.01120 -3.11944 -0.00739 3.12466 2.93294 -0.22100 -0.21141 2.91784 -3.10760 0.03119 -0.01695 3.12184 -1.50092 0.65865 2.68305 1.60369 -2.51993 -0.49553 0.00096 -3.13035 -3.10893 0.04294 -1.01922 -3.11337 1.08188 3.10163 1.00748 -1.08045 1.06692 -1.02723 -3.11516 1.71197 -1.42694 -0.35632 2.78795 -2.44788 0.69640 -0.00004 -0.00012 0.00029 -0.00007 0.00016 -0.00001 -0.00014 -0.00002 -0.00028 -0.00001 0.00013 -0.00003 0.00005 0.00008 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00008 -0.00007 0.00015 -0.00008 0.00006 0.00007 -0.00013 -0.00006 0.00001 0.00006 -0.00001 -0.00001 0.00002 0.00005 0.00001 -0.00003 -0.00005 -0.00002 0.00003 0.00016 -0.00010 0.00008 -0.00001 -0.00018 0.00004 0.00014 -0.00006 -0.00008 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00005 0.00003 -0.00007 -0.00001 0.00000 -0.00003 -0.00003 -0.00008 -0.00006 -0.00002 -0.00005 -0.00002 0.00002 0.00008 -0.00001 0.00005 -0.00004 -0.00009 -0.00001 0.00007 0.00003 0.00004 -0.00005 -0.00008 -0.00017 -0.00003 -0.00021 0.00007 -0.00010 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00018 -0.00001 -0.00014 0.00003 -0.00009 0.00008 0.00013 0.00033 -0.00011 0.00044 0.00038 -0.00002 -0.00019 0.00032 -0.00025 0.00005 0.00003 -0.00006 0.00023 -0.00013 0.00011 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00009 -0.00009 -0.00005 -0.00005 0.00010 -0.00012 0.00003 -0.00024 0.00041 -0.00013 -0.00028 0.00019 -0.00020 -0.00007 -0.00003 -0.00014 0.00017 -0.00010 -0.00002 0.00008 0.00029 -0.00014 -0.00011 0.00010 -0.00011 0.00028 -0.00039 0.00007 0.00003 0.00030 -0.00020 -0.00011 0.00021 -0.00031 0.00009 0.00001 -0.00002 0.00005 0.00004 -0.00008 0.00001 -0.00005 -0.00038 0.00041 0.00057 0.00069 -0.00032 -0.00021 -0.00136 -0.00185 -0.00172 -0.00024 -0.00073 -0.00060 0.00086 -0.00012 -0.00011 -0.00109 -0.00113 -0.00017 0.00099 0.00015 0.00120 0.00011 0.00173 0.00065 0.00305 -0.00068 0.00110 -0.00263 -0.00120 -0.00091 -0.00101 -0.00135 -0.00106 -0.00116 -0.00049 0.00043 -0.00036 0.00056 0.00027 0.00023 0.00020 0.00015 0.00011 0.00008 0.00021 0.00017 0.00014 -0.00848 -0.00491 -0.00816 -0.00458 -0.00800 -0.00442 -0.00029 -0.00060 0.00047 -0.00076 -0.00045 -0.00017 0.00028 -0.00051 -0.00055 -0.00026 0.00012 0.00001 -0.00042 0.00038 -0.00025 0.00010 -0.00003 0.00000 0.00004 0.00017 0.00007 0.00008 0.00000 0.00000 -0.00028 0.00009 0.00020 0.00023 -0.00089 0.00068 0.00021 -0.00072 0.00042 0.00056 -0.00004 0.00026 -0.00021 0.00019 0.00019 -0.00030 -0.00062 0.00002 0.00056 0.00000 -0.00013 0.00000 0.00045 -0.00061 0.00031 -0.00021 -0.00010 0.00029 -0.00035 0.00049 -0.00014 -0.00003 -0.00022 -0.00008 0.00011 0.00020 0.00003 0.00009 0.00040 -0.00049 -0.00144 -0.00179 -0.00127 -0.00162 0.00023 0.00070 0.00099 0.00002 0.00049 0.00078 0.00238 0.00105 0.00257 0.00123 -0.00206 -0.00075 0.00097 0.00105 -0.00334 -0.00482 -0.00368 -0.00516 -0.00350 -0.00617 0.00243 -0.00024 0.00235 0.00181 0.00241 0.00280 0.00226 0.00286 0.00044 0.00035 0.00006 -0.00003 -0.00041 -0.00038 -0.00022 -0.00032 -0.00029 -0.00014 -0.00065 -0.00062 -0.00047 0.00349 0.00604 0.00337 0.00592 0.00306 0.00562 -0.00016 -0.00027 0.00036 -0.00032 -0.00008 -0.00019 0.00008 -0.00019 -0.00080 -0.00021 0.00015 -0.00005 -0.00019 0.00024 -0.00013 0.00009 -0.00001 -0.00001 0.00001 0.00017 -0.00003 -0.00001 -0.00005 -0.00005 -0.00019 -0.00003 0.00022 -0.00001 -0.00048 0.00055 -0.00007 -0.00053 0.00021 0.00049 -0.00007 0.00012 -0.00004 0.00009 0.00017 -0.00022 -0.00034 -0.00012 0.00044 0.00010 -0.00024 0.00028 0.00006 -0.00053 0.00034 0.00009 -0.00030 0.00018 -0.00014 0.00018 -0.00005 -0.00003 -0.00024 -0.00003 0.00014 0.00012 0.00004 0.00003 0.00002 -0.00008 -0.00086 -0.00110 -0.00159 -0.00183 -0.00114 -0.00116 -0.00073 -0.00023 -0.00025 0.00018 0.00324 0.00093 0.00246 0.00014 -0.00319 -0.00092 0.00196 0.00120 -0.00214 -0.00471 -0.00195 -0.00451 -0.00045 -0.00686 0.00353 -0.00288 0.00115 0.00090 0.00140 0.00145 0.00121 0.00170 -0.00004 0.00078 -0.00030 0.00052 -0.00014 -0.00015 -0.00002 -0.00017 -0.00018 -0.00005 -0.00045 -0.00045 -0.00033 -0.00499 0.00114 -0.00479 0.00134 -0.00494 0.00119 2.39468 2.42190 2.49239 2.64473 2.79849 2.66388 2.55371 2.61011 2.71495 2.59118 1.94185 1.92772 2.84152 2.67416 2.93979 2.08951 2.08786 2.93688 2.07772 2.07698 2.05547 2.08631 2.08627 2.08879 2.16338 1.85329 2.26651 1.83107 2.14850 2.07949 2.05520 2.09329 2.07668 2.11224 2.16842 1.83841 2.27591 1.97239 1.92636 1.87787 1.92083 1.90076 1.86163 1.95268 1.89149 1.89681 1.86577 1.93906 1.91728 1.95699 2.17714 2.14898 1.94499 2.11465 2.22349 1.93893 1.91896 1.95026 1.89183 1.88087 1.88094 2.17592 2.10679 2.00043 -0.02640 -3.13902 3.11645 0.00382 -1.47460 0.57814 2.66106 1.66542 -2.56502 -0.48210 -0.00763 3.12048 3.13531 -0.01976 0.00801 -3.12036 -0.00543 3.12586 2.93080 -0.22570 -0.21335 2.91333 -3.10805 0.02433 -0.01341 3.11897 -1.49977 0.65956 2.68445 1.60514 -2.51872 -0.49383 0.00092 -3.12957 -3.10923 0.04346 -1.01936 -3.11352 1.08186 3.10146 1.00730 -1.08050 1.06647 -1.02768 -3.11549 1.70698 -1.42580 -0.36111 2.78929 -2.45282 0.69759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000076 0.009948 0.002251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.634205e-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 R20 R21 R22 R23 R24 1 2 3 4 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 12 13 13 13 14 6 6 8 10 11 11 12 11 14 23 24 9 12 13 15 16 14 17 18 19 20 21 22 1.2673 1.2818 1.3187 1.3997 1.4809 1.4098 1.3513 1.3813 1.4371 1.3713 1.0275 1.0201 1.5038 1.415 1.5557 1.1057 1.1049 1.5541 1.0995 1.099 1.0877 1.104 1.104 1.1054 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 8 10 11 2 2 3 14 14 23 4 4 9 8 8 8 13 13 15 4 4 4 14 14 17 4 4 5 5 5 8 9 9 9 20 20 21 1 1 7 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 11 11 12 3 11 11 23 24 24 9 12 12 13 15 16 15 16 16 14 17 18 17 18 18 5 6 6 8 19 19 20 21 22 21 22 22 7 10 10 123.9636 106.1875 129.8487 104.913 123.127 119.1142 117.7586 119.967 118.9729 120.9945 124.2454 105.3263 130.4028 113.0042 110.3626 107.607 110.0751 108.9126 106.638 111.8745 108.3886 108.663 106.8972 111.1304 109.8326 112.1216 124.7581 123.1171 111.4475 121.1503 127.3995 111.0937 109.9619 111.7435 108.386 107.7586 107.7676 124.6692 120.7094 114.6212 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001 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 D47 D48 D49 D50 10 10 11 11 8 8 8 11 11 11 8 8 10 10 12 12 11 11 2 2 3 3 23 23 24 24 4 4 4 12 12 12 4 4 9 9 8 8 8 15 15 15 16 16 16 4 4 17 17 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 11 11 11 11 14 14 14 14 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 9 12 9 12 14 17 18 14 17 18 5 6 5 6 4 6 8 19 4 5 4 5 1 10 1 10 13 15 16 13 15 16 5 19 5 19 20 21 22 20 21 22 20 21 22 1 7 1 7 1 -1.4628 -179.7897 178.6506 0.3237 -84.4235 33.1912 152.5092 95.4347 -146.9507 -27.6327 -0.6231 178.7374 179.4994 -1.1401 0.6419 -178.7309 -0.4234 179.0299 168.0451 -12.6622 -12.1126 167.1801 -178.0525 1.7869 -0.971 178.8684 -85.9962 37.738 153.7274 91.8847 -144.3812 -28.3917 0.055 -179.3561 -178.1288 2.4602 -58.3972 -178.3832 61.9871 177.7106 57.7246 -61.9052 61.1301 -58.8559 -178.4856 98.0889 -81.7574 -20.4156 159.738 -140.2531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:13,9,12,10,8,14,11,7,5,4,6,1,2,3/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:24O1O1O1NN2NNC3CCC3C3CC3HHHHHHHHHH/rB:;;;;s2s3;;s4;s8;s4;s4s5s6;s5s8;s9;s1s7s10;s9;s9;s10;s10;s12;s13;s13;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.188562 0.000000 4.574111 2.162184 0.000000 3.182129 3.617698 2.822422 0.000000 5.187933 2.834834 3.554655 2.289601 0.000000 5.013772 1.206484 1.234918 2.555142 2.500271 0.000000 2.280942 4.834081 2.982840 3.234477 4.892830 3.750826 0.000000 3.548035 4.545760 4.150310 1.388524 2.296992 3.664670 4.241186 0.000000 3.327868 5.994916 5.341080 2.542737 3.743678 5.043073 4.772106 1.484398 0.000000 2.413582 4.331180 2.789197 1.464703 3.705297 3.140673 2.474468 2.546237 3.097154 0.000000 4.354061 2.304331 2.284004 1.420818 1.368394 1.457041 3.765894 2.254722 3.692960 2.581428 0.000000 4.788552 4.145997 4.448924 2.244155 1.369466 3.600074 5.112236 1.421836 2.629101 3.673755 2.189365 0.000000 4.321116 6.678576 6.056796 3.359427 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0.48382 0.15241 0.49340 0.17383 3.5991 1.0058 -0.7432 3.8102 -94.1598 -80.1523 -78.8391 -15.5085 -3.3427 1.0206 -9.7761 4.2314 5.5447 -15.5085 -3.3427 1.0206 -11.7548 -7.5405 36.3660 -29.7872 -25.6887 17.5151 -14.9337 -8.0326 27.0207 -15.4074 -1955.1052 -1229.1073 -294.8077 -52.6657 -49.0451 -79.7245 79.9671 -13.8554 36.9794 -596.3505 -358.0375 -258.0900 12.1121 -11.7107 10.2655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 AuxInfo=1/0/N:13,9,12,10,8,14,11,7,5,4,6,1,2,3/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:24O1O1O1NN2NNC3CCC3C3CC3HHHHHHHHHH/rB:;;;;s2s3;;s4;s8;s4;s4s5s6;s5s8;s9;s1s7s10;s9;s9;s10;s10;s12;s13;s13;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.370124 0.000000 4.641574 2.286789 0.000000 3.328176 3.652177 2.865569 0.000000 5.363161 2.810069 3.605607 2.290916 0.000000 5.111843 1.281756 1.318725 2.522468 2.452225 0.000000 2.337436 4.830976 2.876247 3.181036 4.822420 3.670437 0.000000 3.730468 4.571940 4.208977 1.399700 2.310741 3.637999 4.214763 0.000000 3.521730 6.040135 5.406396 2.566980 3.779761 5.033866 4.801586 1.503763 0.000000 2.456213 4.439067 2.867292 1.480937 3.732197 3.178399 2.464060 2.543308 3.073472 0.000000 4.495578 2.345354 2.360015 1.409767 1.351322 1.437116 3.697616 2.246513 3.702322 2.618426 0.000000 4.968070 4.138763 4.500497 2.237921 1.381313 3.557092 5.055046 1.414976 2.649857 3.672701 2.166759 0.000000 4.481533 6.715421 6.118069 3.400679 4.601916 5.762223 5.836107 2.551498 1.555738 3.683479 4.506448 3.533732 0.000000 1.267291 5.195299 3.378448 2.514661 4.561908 3.929863 1.371306 3.343490 3.634617 1.554134 3.511166 4.460163 4.582262 0.000000 2.559887 6.389170 5.379574 2.770939 4.414511 5.258800 4.214914 2.154277 1.105675 2.796118 4.072291 3.452965 2.196297 2.956232 0.000000 4.184551 6.633918 6.217372 3.395130 4.107847 5.724374 5.519675 2.118285 1.104853 4.072335 4.329571 2.804302 2.180660 4.434498 1.772785 0.000000 2.549565 5.344242 3.885120 2.104595 4.341188 4.128370 3.331593 2.686968 2.708593 1.099476 3.407635 3.994256 2.953905 2.148833 2.380348 3.789917 0.000000 3.271478 4.066749 2.270074 2.107747 4.058457 2.861605 2.646272 3.378217 4.067704 1.098996 2.782832 4.305296 4.473853 2.203305 3.870129 5.088591 1.799040 0.000000 5.778829 4.954951 5.549728 3.298891 2.155364 4.536914 6.037021 2.248311 3.063515 4.694168 3.202270 1.087723 3.844242 5.412062 3.981968 2.840458 4.906603 5.370931 0.000000 5.452490 6.706753 6.471542 3.792944 4.467261 5.918283 6.584706 2.817452 2.208054 4.370452 4.630824 3.382295 1.104032 5.419051 3.117405 2.540750 3.770494 5.056569 3.479817 0.000000 4.795857 7.789062 7.076542 4.368528 5.634659 6.799357 6.478612 3.495193 2.193619 4.468154 5.545779 4.488632 1.104033 5.154406 2.520030 2.508978 3.617657 5.300153 4.675786 1.790724 0.000000 4.342309 6.470499 5.674906 3.252067 4.761988 5.474767 5.547335 2.855242 2.217264 3.213672 4.398992 3.949846 1.105367 4.302232 2.574145 3.112880 2.337095 3.821596 4.475150 1.784701 1.784805 0.000000 3.243676 3.983260 1.953382 3.109816 4.479184 2.895740 1.027502 4.332798 5.183085 2.585647 3.270721 4.981047 6.144973 2.084191 4.780106 5.940995 3.606383 2.421765 6.009896 6.772190 6.911862 5.789451 0.000000 2.590723 5.607789 3.726641 4.089003 5.607479 4.525249 1.020131 4.987220 5.456920 3.410091 4.576671 5.799430 6.581913 2.067946 4.760609 6.064927 4.180004 3.642397 6.717340 7.378814 7.131851 6.363546 1.782124 0.000000 0.8379576 0.6264852 0.4016273 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5091 LenP2D= 17609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.00D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -716.012594522838 -716.019434226509 -0.006839703671 -715.874258365000 0.145175861509 -714.024938603629 1.849319761371 -714.024911685003 0.000026918626 -712.886925931412 1.137985753591 -712.966449603899 -0.079523672488 -700.876561858794 12.089887745106 -716.006832490901 -15.130270632108 -716.196537321181 -0.189704830280 -716.341172655879 -0.144635334697 -716.327590153282 0.013582502596 -716.427968419037 -0.100378265754 -716.449831245590 -0.021862826553 -716.450675785199 -0.000844539609 -716.450792937617 -0.000117152418 -716.450819607852 -0.000026670235 -716.450822125439 -0.000002517587 -716.450823847669 -0.000001722230 -716.450824577944 -0.000000730275 -716.450824631137 -0.000000053194 -716.450824636699 -0.000000005562 -716.450824637325 -0.000000000626 -716.450824637437 -0.000000000112 -716.450824637461 -0.000000000024 -716.450824637 25 7.140588073027e+02 -3.533893591341e+03 1.173890511990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41600251e+00 3.95697981e-01 -2.92388393e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.065375479 0.011047673 0.024664468 -0.086687862 -0.058130070 0.010529697 0.003625793 0.092417603 -0.033634927 -0.019567125 -0.003970271 -0.002569955 -0.017661184 0.011278493 -0.008596834 0.078339785 -0.030887328 0.022960670 -0.006731145 -0.004927495 -0.003320022 -0.005730710 -0.006555964 0.009621621 0.010525926 0.013668007 0.011018586 0.002728538 0.005933291 -0.022877660 0.017405052 -0.021692161 0.012462746 0.005359799 0.013387227 -0.008193823 0.009326040 -0.005805672 -0.006057859 -0.055891589 0.001382467 -0.021253062 -0.002934803 -0.007544669 -0.001738610 -0.003856765 -0.000519701 -0.004634077 -0.005864157 0.000205658 0.010524176 0.008823738 -0.005155982 0.012369874 0.001277317 -0.004214274 0.003473693 -0.001577102 -0.004315836 0.000088303 0.004413118 0.001192182 0.000262148 -0.002584515 0.002930252 -0.005191740 -0.004205113 -0.005657482 -0.006017473 0.006091483 0.005934053 0.006110059 0.092417603 0.023927880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -716.473028036086 -716.473248735681 -0.000220699594 -716.473234360369 0.000014375311 -716.473250430332 -0.000016069963 -716.473250536895 -0.000000106563 -716.473233146555 0.000017390340 -716.473233076755 0.000000069799 -716.473233278154 -0.000000201399 -716.473233313350 -0.000000035196 -716.473233369262 -0.000000055913 -716.473233381344 -0.000000012082 -716.473233381450 -0.000000000107 -716.473233381451 0.000000000000 -716.473233381472 -0.000000000021 -716.473233381 14 7.133909371752e+02 -3.514459025944e+03 1.164607325436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813269 -18.808713 -18.757943 -14.228062 -14.111518 -14.037059 -14.033372 -10.029866 -10.028666 -9.985163 -9.979308 -9.954001 -9.934551 -9.913881 -1.121088 -0.987740 -0.967530 -0.961989 -0.864938 -0.846363 -0.776711 -0.732903 -0.711124 -0.653291 -0.601327 -0.577281 -0.570067 -0.541543 -0.514521 -0.504198 -0.487278 -0.471396 -0.457471 -0.451536 -0.433315 -0.420535 -0.415854 -0.405073 -0.387027 -0.371556 -0.364496 -0.362413 -0.342894 -0.329949 -0.291475 -0.279055 -0.271373 -0.259612 -0.250246 -0.247794 -0.241517 -0.224992 -0.149772 -0.057919 -0.040828 -0.013049 0.043894 0.048861 0.071863 0.074692 0.077064 0.088323 0.097786 0.105388 0.119580 0.123190 0.129284 0.141067 0.144569 0.160878 0.164942 0.171892 0.184577 0.188192 0.206199 0.208906 0.221269 0.239907 0.249174 0.266466 0.275883 0.277787 0.286062 0.292286 0.304426 0.311844 0.325426 0.333039 0.336223 0.351583 0.376771 0.385375 0.412138 0.416475 0.424793 0.429595 0.441177 0.447977 0.464518 0.475167 0.486900 0.512476 0.534119 0.538599 0.545948 0.569462 0.580318 0.595639 0.617347 0.644208 0.674637 0.690162 0.706780 0.731538 0.747563 0.757014 0.779436 0.788637 0.809941 0.826589 0.845629 0.859017 0.896657 0.920825 0.933378 0.953722 0.976280 1.006429 1.010731 1.050475 1.062495 1.074574 1.115064 1.136650 1.177927 1.199375 1.222849 1.231592 1.263925 1.325628 1.359877 1.443090 1.494852 1.575119 1.649488 1.719779 22.356125 22.395038 22.411258 22.545254 22.565346 22.618246 22.635174 31.305972 31.424872 31.442274 31.511072 41.442327 41.524856 41.532789 29.116676 29.117261 29.117733 22.047312 22.045383 22.045424 22.046702 15.958715 15.954995 15.955904 15.956025 15.954110 15.956961 15.957730 2.470517 1.870824 2.467134 2.781984 2.073865 2.130860 1.878517 1.730743 1.648879 1.868395 1.565132 1.748337 1.641597 1.775808 1.572603 1.887482 1.614729 1.826885 1.495277 2.311972 1.319002 1.457791 1.252718 1.331519 1.321121 1.934900 1.460047 1.693597 1.203375 1.131282 1.811398 2.393346 2.390826 2.104448 2.024910 2.079024 1.855284 2.338405 2.562307 2.149538 2.039248 1.994492 3.211172 1.495045 1.618478 1.625862 1.724953 1.359207 1.302426 1.607829 1.366705 1.562248 1.439262 1.710587 1.401021 1.627024 1.691971 1.441286 1.895664 1.492553 1.624241 1.874818 1.333731 1.804665 1.379378 1.347513 1.621397 1.630841 2.244847 1.933580 1.973421 1.842667 1.812892 2.174192 1.919015 2.093866 1.992885 2.009183 1.929165 2.006567 2.130258 2.796240 2.241429 2.414344 3.051866 3.182468 2.325676 2.311022 2.238732 2.160281 2.133842 2.057998 2.690702 2.166352 2.233867 2.368357 2.152136 2.472208 2.387358 2.603221 2.498587 2.630931 2.490530 2.668677 2.643306 2.740345 2.508307 2.594378 2.720401 3.034331 2.831601 2.840954 2.934123 2.924693 2.821844 2.816315 2.669224 2.634144 2.780841 2.846834 2.811312 2.948706 2.808281 3.075926 3.322403 3.517548 3.125979 3.704550 4.257728 4.706322 5.111705 5.333062 57.408825 57.409147 57.400130 57.393047 57.397516 57.395655 57.379745 80.068179 80.073232 80.070776 80.070212 105.851444 105.845930 105.839372 7.133909371752D+02 PT1805.800S 2017-11-19T22:46:27.000+01:00 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 24 O O O N N N N C C C C C C C H H H H H H H H H H -0.219154 -0.131954 -0.259628 -0.195335 -0.011877 0.105977 -0.606755 0.468153 -0.517320 -0.528521 0.072941 -0.433600 -0.673661 0.231124 0.282559 0.232706 0.247052 0.280948 0.279215 0.229153 0.236435 0.215000 0.363774 0.332769 0.00000 -14.03706 -14.03337 -10.02987 -10.02867 -9.98516 -9.97931 -9.95400 -9.93455 -9.91388 -1.12109 -0.98774 -0.96753 -0.96199 -0.86494 -0.84636 -0.77671 -0.73290 -0.71112 -0.65329 -0.60133 -0.57728 -0.57007 -0.54154 -0.51452 -0.50420 -0.48728 -0.47140 -0.45747 -0.45154 -0.43332 -0.42053 -0.41585 -0.40507 -0.38703 -0.37156 -0.36450 -0.36241 -0.34289 -0.32995 -0.29147 -0.27905 -0.27137 -0.25961 -0.25025 -0.24779 -0.24152 -0.22499 -0.14977 -0.05792 -0.04083 -0.01305 0.04389 0.04886 0.07186 0.07469 0.07706 0.08832 0.09779 0.10539 0.11958 0.12319 0.12928 0.14107 0.14457 0.16088 0.16494 0.17189 0.18458 0.18819 0.20620 0.20891 0.22127 0.23991 0.24917 0.26647 0.27588 0.27779 0.28606 0.29229 0.30443 0.31184 0.32543 0.33304 0.33622 0.35158 0.37677 0.38538 0.41214 0.41647 0.42479 0.42960 0.44118 0.44798 0.46452 0.47517 0.48690 0.51248 0.53412 0.53860 0.54595 0.56946 0.58032 0.59564 0.61735 0.64421 0.67464 0.69016 0.70678 0.73154 0.74756 0.75701 0.77944 0.78864 0.80994 0.82659 0.84563 0.85902 0.89666 0.92083 0.93338 0.95372 0.97628 1.00643 1.01073 1.05048 1.06249 1.07457 1.11506 1.13665 1.17793 1.19938 1.22285 1.23159 1.26393 1.32563 1.35988 1.44309 1.49485 1.57512 1.64949 1.71978 22.35613 22.39504 22.41126 22.54525 22.56535 22.61825 22.63517 31.30597 31.42487 31.44227 31.51107 41.44233 41.52486 41.53279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81327 -18.80871 -18.75794 -14.22806 -14.11152 -14.03706 -14.03337 -10.02987 -10.02867 -9.98516 -9.97931 -9.95400 -9.93455 -9.91388 -1.12109 -0.98774 -0.96753 -0.96199 -0.86494 -0.84636 -0.77671 -0.73290 -0.71112 -0.65329 -0.60133 -0.57728 -0.57007 -0.54154 -0.51452 -0.50420 -0.48728 -0.47140 -0.45747 -0.45154 -0.43332 -0.42053 -0.41585 -0.40507 -0.38703 -0.37156 -0.36450 -0.36241 -0.34289 -0.32995 -0.29147 -0.27905 -0.27137 -0.25961 -0.25025 -0.24779 -0.24152 -0.22499 -0.14977 -0.05792 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6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13253 0.85919 0.97469 0.85242 1.07235 1.18877 1.11288 0.26346 0.41382 0.38628 1.13280 0.85876 0.99732 0.93559 1.00744 1.19554 1.07191 0.24963 0.34560 0.36020 1.13270 0.85894 0.97897 0.94510 1.35005 0.87970 1.07310 0.47203 0.19972 0.39584 1.15926 0.83095 0.83396 0.71865 0.97198 1.01760 1.07706 0.06864 0.20046 0.32297 1.15987 0.83021 0.89980 0.75359 1.05930 0.95231 0.88067 0.10251 0.15251 0.21732 1.15962 0.83056 0.89167 0.62489 0.98408 0.95549 0.98423 0.13117 0.07555 0.27851 1.15915 0.83126 0.82965 0.72938 0.99111 1.05031 1.09768 0.18569 0.32098 0.39994 1.17446 0.81405 0.77110 0.30733 0.90790 0.83273 0.80091 -0.17251 -0.02418 0.11749 1.17421 0.81423 0.71946 0.68323 0.83743 0.95552 0.90116 0.09100 0.20669 0.13486 1.17427 0.81416 0.73596 0.70085 0.98827 0.78548 0.88673 0.23952 0.06083 0.13816 1.17421 0.81440 0.77285 0.20823 0.78642 0.88167 0.91760 0.03003 0.12321 0.16344 1.17434 0.81418 0.75975 0.54454 0.83182 0.91990 0.86111 0.08579 0.21609 0.22293 1.17426 0.81439 0.72665 0.68636 0.91453 0.91539 0.86887 0.20809 0.20631 0.14224 1.17458 0.81419 0.79419 0.22259 0.84772 0.83012 0.79034 0.01800 0.12616 0.14912 0.50549 0.21424 0.50981 0.25534 0.51015 0.24056 0.50456 0.20703 0.51235 0.21012 0.50963 0.26232 0.50973 0.25364 0.51161 0.27627 0.47249 0.15501 0.48774 0.17622 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 24 O O O N N N N C C C C C C C H H H H H H H H H H -0.256369 -0.154794 -0.286143 -0.201520 -0.008089 0.084239 -0.595140 0.470729 -0.517784 -0.524236 0.127946 -0.430438 -0.657083 0.232970 0.280271 0.234851 0.249289 0.288416 0.277534 0.228060 0.236624 0.212120 0.372500 0.336048 0.00000 1.55831160e+00 4.84567282e-02 -2.01829311e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9608 0.1232 -0.5130 3.9958 -95.2304 -81.8825 -79.2199 -16.6691 -3.8779 0.8911 -9.7861 3.5618 6.2243 -16.6691 -3.8779 0.8911 -5.4068 -21.9736 36.8580 -33.8429 -33.1200 18.4558 -13.6473 -10.6509 26.8140 -15.4032 -1977.0301 -1288.7837 -299.1988 -68.1260 -48.4584 -106.2189 78.8441 -7.9121 39.0715 -621.4666 -364.8743 -264.0820 15.0161 -11.8826 7.0860 0 -716.4732334 5.035E-9 1.396E-4 -7.2757207,2.6480786,4.6276421,-12.3930875,-2.8831468,0.6625306 C01 [X(C7H10N4O3)] 1.5583116 0.0484567 -0.2018293 @ -0.000048828 -0.000145152 0.000153603 0.000102788 0.000068832 -0.000005897 0.000064720 0.000312040 0.000019073 -0.000059504 -0.000017376 0.000120640 -0.000135432 0.000229603 0.000197998 0.000036048 -0.000543264 0.000107091 0.000041129 -0.000064077 0.000309282 -0.000013071 0.000053777 -0.000041646 0.000023460 0.000037142 0.000012889 0.000037034 -0.000166857 0.000132824 0.000010197 -0.000204953 -0.000189106 -0.000067194 -0.000097129 -0.000082354 0.000038143 -0.000023273 -0.000032823 0.000069275 0.000456069 -0.000514050 0.000024420 0.000012447 -0.000041452 -0.000018973 -0.000041377 -0.000029429 -0.000007429 0.000008132 0.000038463 -0.000019449 0.000114679 0.000031333 -0.000001787 0.000027722 -0.000017483 -0.000005574 0.000015205 -0.000001682 -0.000025093 0.000014424 0.000008222 0.000005713 -0.000005081 0.000014251 -0.000074407 -0.000005263 -0.000190418 0.000023814 -0.000036270 0.000000670 188.09989999999993 AuxInfo=1/0/N:13,9,12,10,8,14,11,7,5,4,6,1,2,3/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:24O1O1O1NN2NNC3CCC3C3CC3HHHHHHHHHH/rB:;;;;s2s3;;s4;s8;s4;s4s5s6;s5s8;s9;s1s7s10;s9;s9;s10;s10;s12;s13;s13;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000211263 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H10N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.09989999999993 0 1 AuxInfo=1/0/N:13,9,12,10,8,14,11,7,5,4,6,1,2,3/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:24O1O1O1NN2NNC3CCC3C3CC3HHHHHHHHHH/rB:;;;;s2s3;;s4;s8;s4;s4s5s6;s5s8;s9;s1s7s10;s9;s9;s10;s10;s12;s13;s13;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17145.inp" -scrdir="/scratch/" chk=000211263-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 000211263 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000556 0.000151 0.021244 0.006249 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.563800e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 919.9875066305 160 376 160 52 52 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 24 24 24 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 0 188.09989999999993 AuxInfo=1/0/N:13,9,12,10,8,14,11,7,5,4,6,1,2,3/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:24O1O1O1NN2NNC3CCC3C3CC3HHHHHHHHHH/rB:;;;;s2s3;;s4;s8;s4;s4s5s6;s5s8;s9;s1s7s10;s9;s9;s10;s10;s12;s13;s13;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.370123 0.000000 4.641574 2.286789 0.000000 3.328176 3.652177 2.865569 0.000000 5.363161 2.810069 3.605607 2.290916 0.000000 5.111842 1.281756 1.318725 2.522467 2.452226 0.000000 2.337437 4.830975 2.876247 3.181036 4.822421 3.670437 0.000000 3.730468 4.571941 4.208978 1.399701 2.310741 3.638000 4.214763 0.000000 3.521729 6.040135 5.406396 2.566981 3.779762 5.033866 4.801587 1.503763 0.000000 2.456213 4.439067 2.867292 1.480936 3.732197 3.178399 2.464061 2.543307 3.073471 0.000000 4.495577 2.345355 2.360016 1.409766 1.351322 1.437117 3.697615 2.246513 3.702321 2.618425 0.000000 4.968070 4.138763 4.500497 2.237922 1.381313 3.557092 5.055046 1.414976 2.649858 3.672700 2.166759 0.000000 4.481533 6.715422 6.118069 3.400679 4.601917 5.762223 5.836107 2.551498 1.555739 3.683479 4.506448 3.533733 0.000000 1.267290 5.195299 3.378449 2.514660 4.561908 3.929863 1.371307 3.343489 3.634617 1.554134 3.511166 4.460163 4.582261 0.000000 2.559886 6.389169 5.379574 2.770940 4.414511 5.258800 4.214914 2.154276 1.105675 2.796117 4.072290 3.452965 2.196298 2.956231 0.000000 4.184551 6.633918 6.217373 3.395130 4.107847 5.724375 5.519675 2.118285 1.104854 4.072335 4.329571 2.804302 2.180661 4.434497 1.772786 0.000000 2.549565 5.344242 3.885120 2.104594 4.341188 4.128369 3.331593 2.686967 2.708593 1.099476 3.407634 3.994256 2.953905 2.148832 2.380348 3.789918 0.000000 3.271478 4.066749 2.270074 2.107747 4.058457 2.861604 2.646273 3.378217 4.067705 1.098997 2.782831 4.305296 4.473853 2.203306 3.870129 5.088591 1.799040 0.000000 5.778828 4.954952 5.549728 3.298891 2.155365 4.536915 6.037021 2.248312 3.063515 4.694168 3.202270 1.087723 3.844243 5.412062 3.981968 2.840458 4.906603 5.370931 0.000000 5.452490 6.706753 6.471542 3.792944 4.467261 5.918283 6.584707 2.817452 2.208055 4.370452 4.630824 3.382294 1.104032 5.419051 3.117405 2.540750 3.770494 5.056569 3.479817 0.000000 4.795857 7.789062 7.076542 4.368528 5.634659 6.799356 6.478612 3.495192 2.193619 4.468154 5.545778 4.488631 1.104032 5.154406 2.520030 2.508978 3.617657 5.300153 4.675786 1.790723 0.000000 4.342309 6.470499 5.674907 3.252067 4.761988 5.474767 5.547336 2.855242 2.217264 3.213672 4.398992 3.949846 1.105366 4.302232 2.574145 3.112881 2.337095 3.821597 4.475149 1.784700 1.784804 0.000000 3.243676 3.983260 1.953382 3.109816 4.479183 2.895740 1.027502 4.332798 5.183085 2.585647 3.270720 4.981047 6.144974 2.084192 4.780106 5.940996 3.606383 2.421765 6.009896 6.772190 6.911862 5.789451 0.000000 2.590722 5.607789 3.726642 4.089003 5.607479 4.525249 1.020131 4.987220 5.456920 3.410091 4.576670 5.799430 6.581913 2.067946 4.760608 6.064927 4.180003 3.642397 6.717340 7.378813 7.131850 6.363547 1.782125 0.000000 C7H10N4O3 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 0 188.09989999999993 AuxInfo=1/0/N:13,9,12,10,8,14,11,7,5,4,6,1,2,3/E:(13,14)/CRV:3.3,5.3,6.3,7.3,9.2,12.1,13.1,14.1/rA:24O1O1O1NN2NNC3CCC3C3CC3HHHHHHHHHH/rB:;;;;s2s3;;s4;s8;s4;s4s5s6;s5s8;s9;s1s7s10;s9;s9;s10;s10;s12;s13;s13;s13;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8379577 0.6264851 0.4016273 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= 5460 NPrTT= 28290 LenC2= 5091 LenP2D= 17609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.00D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 159 159 159 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -716.019551538365 -716.031139871170 -0.011588332805 -715.905680155208 0.125459715961 -713.727280877945 2.178399277263 -713.727159649925 0.000121228021 -712.843166982312 0.883992667612 -712.446922814349 0.396244167964 -700.695797071690 11.751125742659 -715.974568117008 -15.278771045319 -715.793903206722 0.180664910286 -716.198362147543 -0.404458940821 -716.294563587179 -0.096201439636 -716.433622706190 -0.139059119011 -716.468701451956 -0.035078745766 -716.471837136226 -0.003135684270 -716.473097601390 -0.001260465164 -716.473168900422 -0.000071299032 -716.473190762415 -0.000021861993 -716.473203890732 -0.000013128317 -716.473206076143 -0.000002185411 -716.473206303086 -0.000000226943 -716.473206327873 -0.000000024787 -716.473206331344 -0.000000003471 -716.473206331624 -0.000000000281 -716.473206331694 -0.000000000069 -716.473206331718 -0.000000000025 -716.473206331706 0.000000000012 -716.473206332 27 7.133909943050e+02 -3.514459125604e+03 1.164607418337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.49D-15 1.33D-09 XBig12= 7.00D+02 1.86D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.49D-15 1.33D-09 XBig12= 3.52D+02 4.85D+00. 72 vectors produced by pass 2 Test12= 7.49D-15 1.33D-09 XBig12= 1.29D+00 1.55D-01. 72 vectors produced by pass 3 Test12= 7.49D-15 1.33D-09 XBig12= 8.91D-04 3.65D-03. 55 vectors produced by pass 4 Test12= 7.49D-15 1.33D-09 XBig12= 1.79D-07 3.57D-05. 9 vectors produced by pass 5 Test12= 7.49D-15 1.33D-09 XBig12= 2.02D-11 7.62D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.33D-09 XBig12= 2.83D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 354 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.732 1.629 126.927 6.120 9.581 74.412 409.192 -12.158 278.409 36.352 46.211 131.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1152.500S 2017-11-19T22:51:24.000+01:00 -18.81327 -18.80871 -18.75795 -14.22806 -14.11152 -14.03706 -14.03337 -10.02987 -10.02866 -9.98515 -9.97931 -9.95400 -9.93455 -9.91388 -1.12109 -0.98774 -0.96753 -0.96199 -0.86493 -0.84636 -0.77671 -0.73290 -0.71112 -0.65329 -0.60133 -0.57728 -0.57006 -0.54154 -0.51452 -0.50420 -0.48728 -0.47139 -0.45747 -0.45153 -0.43331 -0.42053 -0.41585 -0.40507 -0.38703 -0.37156 -0.36450 -0.36241 -0.34289 -0.32995 -0.29147 -0.27905 -0.27137 -0.25961 -0.25025 -0.24779 -0.24152 -0.22499 -0.14977 -0.05792 -0.04081 -0.01304 0.04390 0.04887 0.07186 0.07470 0.07706 0.08833 0.09779 0.10539 0.11958 0.12319 0.12928 0.14107 0.14458 0.16088 0.16494 0.17189 0.18460 0.18823 0.20620 0.20893 0.22129 0.23994 0.24918 0.26648 0.27590 0.27782 0.28605 0.29229 0.30444 0.31185 0.32551 0.33305 0.33626 0.35162 0.37679 0.38539 0.41213 0.41653 0.42482 0.42960 0.44122 0.44798 0.46452 0.47516 0.48690 0.51248 0.53411 0.53862 0.54595 0.56946 0.58032 0.59565 0.61735 0.64420 0.67465 0.69016 0.70679 0.73154 0.74756 0.75703 0.77945 0.78865 0.80999 0.82659 0.84562 0.85903 0.89671 0.92083 0.93339 0.95372 0.97630 1.00643 1.01074 1.05048 1.06250 1.07457 1.11507 1.13664 1.17794 1.19938 1.22287 1.23161 1.26392 1.32563 1.35989 1.44309 1.49488 1.57512 1.64950 1.71976 22.35613 22.39504 22.41126 22.54525 22.56535 22.61825 22.63517 31.30597 31.42487 31.44228 31.51108 41.44233 41.52485 41.53279 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 24 O O O N N N N C C C C C C C H H H H H H H H H H -0.256384 -0.154790 -0.286127 -0.201665 -0.008166 0.084204 -0.595158 0.470889 -0.517784 -0.524168 0.128069 -0.430447 -0.657115 0.232998 0.280274 0.234837 0.249255 0.288407 0.277533 0.228066 0.236626 0.212112 0.372494 0.336042 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N N N N C C C C C C C -0.256384 -0.154790 -0.286127 -0.201665 -0.008166 0.084204 0.113378 0.470889 -0.002674 0.013493 0.128069 -0.152914 0.019688 0.232998 0.00000 -1.53531031e+00 2.27745367e-01 2.50247994e-01 1.66732095e+02 1.62904995e+00 1.26926992e+02 6.11971588e+00 9.58078690e+00 7.44121825e+01 -12.1405 -7.1473 -0.0012 -0.0010 -0.0007 5.5130 36.0828 71.5073 73.4970 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 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|A|A|A 35.9866 71.5039 73.4639 80.2419 104.3863 152.8940 183.6186 200.9729 219.6779 271.5690 280.3288 359.2407 374.7283 429.7988 441.7531 500.0083 536.1549 578.0955 622.6132 651.1757 673.5449 691.1785 698.2805 750.1716 757.7264 781.2721 800.4952 849.1622 855.4298 897.3847 956.1757 997.8192 1049.7914 1059.1987 1104.2098 1132.7419 1146.8997 1197.6838 1227.7661 1259.3676 1292.1454 1319.6546 1326.9697 1344.7561 1354.9557 1359.3148 1373.3839 1393.2234 1411.3767 1459.2800 1474.2177 1479.7197 1493.4945 1511.6419 1591.1273 1654.6216 2986.9730 3006.3671 3058.3053 3069.2714 3085.5290 3096.1252 3138.5856 3231.3030 3407.6739 3621.1097 8.2587 5.2628 3.1312 5.6178 4.9926 5.0981 1.5905 3.3817 3.6158 3.0093 6.0715 4.5974 4.7454 5.9684 1.9526 3.1232 4.4933 2.6468 9.8902 2.5411 2.4553 7.4285 3.6730 1.6414 2.4626 1.8982 1.9822 1.6513 3.2074 3.3459 2.1988 2.6024 1.6549 1.7277 1.9745 5.3137 2.6373 2.2835 1.7160 1.6745 2.5571 1.4551 1.4659 3.4687 6.2653 3.2086 5.8845 1.2766 3.0926 1.1584 1.0462 1.0971 1.1220 4.1023 1.2694 5.3272 1.0357 1.0614 1.1009 1.0586 1.1003 1.1011 1.1065 1.0988 1.0544 1.0972 0.0063 0.0159 0.0100 0.0213 0.0321 0.0702 0.0316 0.0805 0.1028 0.1308 0.2811 0.3496 0.3926 0.6496 0.2245 0.4600 0.7610 0.5212 2.2589 0.6348 0.6563 2.0909 1.0552 0.5442 0.8331 0.6827 0.7484 0.7015 1.3828 1.5875 1.1844 1.5266 1.0745 1.1420 1.4184 4.0171 2.0439 1.9299 1.5241 1.5648 2.5155 1.4930 1.5209 3.6957 6.7771 3.4930 6.5395 1.4600 3.6296 1.4534 1.3396 1.4153 1.4745 5.5231 1.8935 8.5930 5.4444 5.6523 6.0669 5.8756 6.1720 6.2192 6.4222 6.7599 7.2138 8.4769 4.0719 0.1749 1.4432 6.3633 6.1161 7.7683 1.5221 2.1625 6.2530 6.3635 0.3557 2.5334 0.3431 0.4478 7.2846 4.5567 4.0187 23.6468 9.9850 36.8659 83.6469 2.0534 13.7197 104.5137 96.0825 7.6921 0.1868 17.3246 9.7725 20.6812 0.3316 0.6743 4.5706 41.4831 9.7440 184.6167 20.4431 4.0477 41.8634 7.8542 43.7816 20.8750 9.8523 142.9251 210.8720 116.8946 64.1275 10.5437 14.6121 31.3207 14.8132 6.7331 8.6238 41.0824 100.3076 281.2910 27.7918 10.5397 2.4955 8.9161 39.2753 25.1811 0.9643 2.8571 100.3001 84.9700 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.13 0.13 0.35 -0.02 -0.13 0.31 0.09 0.06 -0.29 0.05 0.01 -0.03 0.02 -0.03 0.03 0.04 -0.04 0.02 -0.14 -0.09 -0.24 0.04 0.03 -0.04 0.05 0.07 -0.07 0.07 -0.01 0.01 0.03 -0.03 0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.13 -0.08 0.02 0.06 0.08 0.08 0.01 0.06 0.15 -0.12 0.13 -0.05 0.12 0.14 0.02 -0.07 0.01 0.02 -0.02 -0.05 -0.02 -0.20 0.00 0.03 -0.14 -0.03 -0.08 -0.08 -0.10 -0.14 -0.40 -0.23 -0.08 -0.22 0.01 -0.03 -0.10 -0.09 -0.10 0.26 0.00 -0.01 0.03 -0.02 0.02 -0.02 -0.01 0.11 -0.20 -0.04 -0.02 0.07 0.01 -0.01 -0.03 -0.02 0.04 -0.07 -0.03 -0.04 0.11 -0.01 0.02 -0.02 -0.02 0.05 -0.09 -0.01 0.11 -0.20 0.20 -0.08 0.22 0.00 -0.01 -0.05 -0.12 -0.06 0.11 -0.12 -0.09 0.19 -0.02 0.03 -0.03 -0.01 0.02 -0.02 0.00 0.16 -0.27 0.31 -0.07 0.22 0.18 -0.16 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