Gaussian 09 GINC-KIMIK2132 CBGUSER 000035597 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.0831 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,3,4,5,1,2/E:(1,2)/CRV:4.3,5.3,6.3,8.2,10.1,11.1/rA:20O1O1NN2NCC3CCC3C3HHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s1s3s5;s2s4s5;s6;s8;s8;s8;s9;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15099.inp" -scrdir="/scratch/" chk=000035597.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 5 5 5 6 6 6 6 8 8 8 9 9 9 10 11 7 10 19 7 11 10 11 20 7 8 9 12 13 14 15 16 17 18 1.23 1.2315 1.3746 1.3863 1.0152 1.2952 1.3816 1.3915 1.3958 1.0158 1.5007 1.521 1.5207 1.0968 1.0953 1.0957 1.0955 1.0957 1.0952 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 7 10 10 11 7 7 7 8 8 9 3 3 4 6 6 6 13 13 14 6 6 6 16 16 17 1 1 3 2 2 4 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 19 19 11 11 20 20 8 9 12 9 12 12 4 6 6 13 14 15 14 15 15 16 17 18 17 18 18 3 5 5 4 5 5 121.6411 120.6212 117.7377 118.9377 124.5705 117.733 117.6965 108.9481 109.5628 108.5264 111.6899 109.0329 109.0238 123.9813 115.7526 120.2661 112.6116 111.0195 110.3165 107.588 107.3353 107.7663 110.9584 112.5924 110.3485 107.5643 107.8061 107.3719 123.4426 123.3435 113.2139 122.0214 120.3233 117.6553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 19 7 7 19 19 11 11 7 7 11 11 20 20 10 10 20 20 8 8 9 9 12 12 7 7 7 9 9 9 12 12 12 7 7 7 8 8 8 12 12 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 11 11 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 6 4 6 1 5 1 5 3 6 2 5 1 3 1 3 2 4 2 4 3 4 3 4 3 4 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 0.0067 -179.9216 179.9567 0.0284 179.9186 -0.0398 -0.0328 -179.9913 0.0588 179.984 179.8965 -0.0842 -179.9485 0.0101 0.0609 -179.9806 -179.9298 0.0512 0.0608 -179.9582 -61.5653 118.5036 60.8935 -119.0377 179.8351 -0.0961 66.9115 -53.7994 -173.1951 -54.2566 -174.9674 65.6369 -174.8069 64.4822 -54.9135 54.0781 -66.5455 173.505 174.8886 54.265 -65.6845 -64.5557 174.8207 54.8712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3410 LenP2D= 12234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.51D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00490 0.00757 0.01627 0.01773 0.01795 0.01840 0.01918 0.01957 0.02433 0.04075 0.04685 0.05058 0.05465 0.05487 0.05755 0.05772 0.06100 0.13679 0.15998 0.16000 0.16000 0.16000 0.16006 0.16147 0.16518 0.17133 0.18219 0.21369 0.23509 0.23731 0.24998 0.25059 0.26247 0.30284 0.31030 0.33918 0.34145 0.34163 0.34177 0.34189 0.34214 0.34498 0.34912 0.36779 0.44060 0.44939 0.45119 0.45985 0.47902 0.48908 0.65643 0.90090 0.90258 RFO step: Lambda=-7.26222905D-06. 1 2 3 0.00173259 0.00000657 0.00000000 0.00000693 0.00000184 0.00000184 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.37114 2.36376 2.64169 2.67742 1.93231 2.50265 2.68845 2.64237 2.71933 1.93620 2.87335 2.93420 2.93411 2.08537 2.09185 2.08570 2.08635 2.08571 2.09193 2.08639 2.15123 2.11043 2.02153 2.08245 2.20803 2.03857 2.03659 1.94464 1.94604 1.82279 1.94832 1.89824 1.89850 2.14850 2.04368 2.09100 1.95636 1.94321 1.90997 1.88985 1.87465 1.88730 1.94356 1.95674 1.91003 1.88982 1.88713 1.87399 2.14814 2.18375 1.95129 2.16653 2.09170 2.02486 -0.00091 3.13958 3.14129 -0.00141 -3.14025 0.00133 0.00076 -3.14085 -0.00273 3.13999 3.13255 0.00544 -3.13970 0.00191 0.00184 -3.13974 -3.13307 -0.00529 0.00858 3.13636 -1.10087 2.03965 1.08879 -2.05387 3.13605 -0.00661 1.15764 -0.96233 -3.04769 -1.03075 3.13246 1.04711 -3.12558 1.03763 -1.04773 0.96181 -1.15865 3.04722 -3.13376 1.02896 -1.04835 -1.03908 3.12364 1.04633 -0.00021 0.00033 -0.00031 0.00001 -0.00004 0.00000 -0.00055 0.00018 -0.00011 -0.00009 0.00018 0.00010 0.00004 -0.00017 0.00002 0.00009 0.00002 0.00010 0.00002 0.00000 0.00003 0.00004 -0.00007 0.00029 -0.00003 0.00002 0.00001 -0.00004 -0.00011 0.00008 0.00012 -0.00004 -0.00002 -0.00015 0.00007 0.00008 0.00015 0.00004 0.00016 -0.00013 -0.00014 -0.00011 0.00005 0.00015 0.00012 -0.00013 -0.00009 -0.00011 0.00002 0.00005 -0.00007 0.00007 0.00003 -0.00009 0.00003 0.00004 -0.00003 -0.00002 -0.00009 -0.00008 -0.00003 -0.00002 0.00021 0.00020 0.00051 -0.00038 -0.00011 -0.00012 -0.00010 -0.00011 -0.00050 0.00035 -0.00051 0.00034 -0.00002 -0.00002 0.00003 0.00004 0.00000 0.00000 -0.00006 -0.00003 -0.00002 0.00002 0.00005 0.00006 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00004 0.00035 0.00117 -0.00053 0.00012 -0.00057 0.00019 0.00089 -0.00094 0.00020 -0.00016 -0.00036 -0.00041 0.00018 0.00005 0.00006 0.00012 0.00007 0.00005 0.00012 -0.00029 -0.00017 0.00045 0.00002 -0.00006 -0.00097 0.00103 0.00029 0.00018 -0.00023 0.00015 -0.00023 -0.00022 0.00003 -0.00052 0.00049 -0.00061 0.00007 -0.00002 0.00049 0.00016 -0.00005 0.00013 -0.00059 -0.00005 0.00046 -0.00007 0.00014 0.00074 -0.00083 0.00009 -0.00038 0.00021 0.00021 0.00102 0.00122 -0.00013 0.00007 -0.00117 -0.00136 -0.00007 -0.00027 0.00251 0.00231 0.00776 -0.00517 -0.00201 -0.00181 -0.00176 -0.00157 -0.00727 0.00508 -0.00752 0.00483 -0.00035 -0.00016 0.00021 0.00040 -0.00009 0.00010 0.00468 0.00444 0.00447 0.00410 0.00386 0.00389 0.00443 0.00419 0.00423 -0.00427 -0.00454 -0.00431 -0.00363 -0.00389 -0.00367 -0.00397 -0.00423 -0.00401 -0.00028 -0.00006 -0.00143 0.00027 -0.00022 0.00032 -0.00105 -0.00038 0.00033 -0.00037 0.00046 0.00052 0.00046 -0.00054 -0.00002 0.00012 -0.00011 0.00012 -0.00002 -0.00014 0.00034 0.00025 -0.00059 0.00078 0.00004 0.00080 -0.00084 -0.00079 -0.00074 0.00088 0.00017 0.00028 0.00030 -0.00052 0.00056 -0.00005 0.00137 0.00009 0.00081 -0.00120 -0.00061 -0.00056 0.00002 0.00136 0.00069 -0.00118 -0.00048 -0.00051 -0.00054 0.00068 -0.00014 0.00039 0.00013 -0.00049 -0.00010 -0.00003 -0.00018 -0.00011 -0.00047 0.00017 -0.00040 0.00024 0.00028 0.00021 0.00120 -0.00051 0.00020 -0.00046 0.00018 -0.00047 -0.00099 0.00064 -0.00097 0.00066 0.00062 0.00069 -0.00032 -0.00025 0.00017 0.00024 -0.00332 -0.00281 -0.00269 -0.00187 -0.00135 -0.00123 -0.00253 -0.00201 -0.00189 0.00269 0.00323 0.00256 0.00121 0.00175 0.00107 0.00186 0.00240 0.00173 -0.00023 0.00029 -0.00025 -0.00026 -0.00010 -0.00025 -0.00086 0.00052 -0.00061 -0.00018 0.00029 0.00016 0.00005 -0.00036 0.00003 0.00018 0.00000 0.00019 0.00002 -0.00002 0.00005 0.00008 -0.00014 0.00079 -0.00002 -0.00017 0.00018 -0.00050 -0.00056 0.00066 0.00032 0.00005 0.00008 -0.00049 0.00004 0.00044 0.00076 0.00015 0.00079 -0.00072 -0.00046 -0.00061 0.00015 0.00077 0.00065 -0.00072 -0.00055 -0.00037 0.00020 -0.00015 -0.00005 0.00002 0.00035 -0.00028 0.00092 0.00119 -0.00031 -0.00004 -0.00164 -0.00120 -0.00047 -0.00003 0.00279 0.00252 0.00896 -0.00568 -0.00181 -0.00227 -0.00158 -0.00204 -0.00826 0.00572 -0.00849 0.00549 0.00027 0.00053 -0.00011 0.00015 0.00008 0.00034 0.00136 0.00163 0.00179 0.00223 0.00250 0.00266 0.00190 0.00217 0.00233 -0.00158 -0.00130 -0.00175 -0.00242 -0.00214 -0.00260 -0.00211 -0.00183 -0.00228 2.37091 2.36405 2.64144 2.67716 1.93221 2.50240 2.68759 2.64289 2.71873 1.93602 2.87364 2.93437 2.93415 2.08501 2.09188 2.08588 2.08635 2.08590 2.09196 2.08637 2.15128 2.11051 2.02139 2.08324 2.20801 2.03840 2.03677 1.94414 1.94548 1.82344 1.94864 1.89829 1.89858 2.14801 2.04373 2.09144 1.95712 1.94336 1.91075 1.88914 1.87419 1.88668 1.94371 1.95751 1.91068 1.88910 1.88658 1.87362 2.14834 2.18360 1.95124 2.16655 2.09206 2.02458 0.00001 3.14076 3.14098 -0.00145 3.14129 0.00013 0.00029 -3.14087 0.00005 -3.14068 3.14152 -0.00025 -3.14151 -0.00036 0.00026 3.14141 -3.14133 0.00043 0.00009 -3.14133 -1.10060 2.04018 1.08868 -2.05373 3.13613 -0.00627 1.15900 -0.96070 -3.04590 -1.02852 3.13497 1.04977 -3.12368 1.03980 -1.04540 0.96023 -1.15996 3.04547 -3.13618 1.02682 -1.05094 -1.04119 3.12181 1.04405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000552 0.000156 0.008634 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.295608e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 5 5 5 6 6 6 6 8 8 8 9 9 9 10 11 7 10 19 7 11 10 11 20 7 8 9 12 13 14 15 16 17 18 1.2548 1.2508 1.3979 1.4168 1.0225 1.3243 1.4227 1.3983 1.439 1.0246 1.5205 1.5527 1.5527 1.1035 1.107 1.1037 1.104 1.1037 1.107 1.1041 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 10 7 10 10 11 7 7 7 8 8 9 3 3 4 6 6 6 13 13 14 6 6 6 16 16 17 1 1 3 2 2 4 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 10 19 19 11 11 20 20 8 9 12 9 12 12 4 6 6 13 14 15 14 15 15 16 17 18 17 18 18 3 5 5 4 5 5 123.2565 120.9186 115.825 119.3153 126.5108 116.8013 116.6879 111.4198 111.4997 104.438 111.6305 108.7611 108.7763 123.0999 117.0945 119.8055 112.0911 111.3375 109.433 108.2806 107.4096 108.1342 111.3578 112.1131 109.4367 108.2788 108.1247 107.3716 123.0795 125.1198 111.8008 124.1331 119.8459 116.0159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 10 10 19 19 7 7 19 19 11 11 7 7 11 11 20 20 10 10 20 20 8 8 9 9 12 12 7 7 7 9 9 9 12 12 12 7 7 7 8 8 8 12 12 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 11 11 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 6 4 6 1 5 1 5 3 6 2 5 1 3 1 3 2 4 2 4 3 4 3 4 3 4 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 -0.0523 179.8844 179.9826 -0.0807 180.0767 0.076 0.0435 -179.9572 -0.1567 -180.0917 179.4822 0.3116 -179.8914 0.1093 0.1054 180.1061 -179.5116 -0.3031 0.4916 -180.2999 -63.0753 116.8636 62.3828 -117.6783 179.6824 -0.3787 66.3279 -55.1377 -174.6199 -59.0575 179.4769 59.9947 -179.0828 59.4517 -60.0305 55.1075 -66.3859 174.593 -179.5514 58.9552 -60.0659 -59.5351 178.9715 -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 = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13247 0.85922 0.97412 0.83446 1.28134 1.06841 1.05136 0.41301 0.22605 0.37465 1.13249 0.85920 0.97695 0.83072 1.21001 1.17388 1.00963 0.32046 0.31696 0.35882 1.15907 0.83111 0.83171 0.69804 0.99428 1.00570 1.16297 0.13949 0.09795 0.45662 1.15967 0.83030 0.89118 0.69499 0.94492 1.12991 0.90411 -0.09676 0.23253 0.27854 1.15914 0.83111 0.83724 0.68371 1.00479 0.98080 1.16122 0.23324 0.04655 0.46364 1.17423 0.81407 0.72724 0.56300 0.84398 0.94919 0.87246 0.04511 0.21051 -0.00810 1.17445 0.81400 0.78579 0.27847 0.96991 0.83998 0.73617 -0.04565 0.07841 0.20646 1.17421 0.81432 0.72637 0.68436 0.92757 0.91217 0.88972 0.23531 0.18077 0.14807 1.17421 0.81432 0.72639 0.68436 0.92694 0.91169 0.89097 0.23364 0.17974 0.14997 1.17437 0.81434 0.79132 0.09308 0.86156 0.88695 0.79375 0.17833 0.07244 0.14721 1.17438 0.81425 0.79356 0.18301 0.90291 0.85689 0.78637 0.16021 0.15195 0.16375 0.51357 0.20605 0.51658 0.28963 0.51289 0.24010 0.51281 0.24484 0.51290 0.24040 0.51662 0.28993 0.51274 0.24495 0.48737 0.16465 0.48325 0.14334 -4.9963 -2.3954 -0.0049 5.5408 -59.7225 -83.4089 -63.0605 -2.3518 -0.0098 -0.0186 9.0082 -14.6783 5.6701 -2.3518 -0.0098 -0.0186 10.2786 5.3297 0.0815 -31.6832 -9.8997 0.0624 8.8978 2.7646 -0.0122 -0.0252 -1347.5706 -775.7963 -223.3997 -70.5447 -0.1968 16.8201 0.0264 -0.0901 0.0575 -410.7766 -275.9506 -145.0636 0.0155 0.0168 -2.5500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:8,9,6,7,10,11,3,4,5,1,2/E:(1,2)/CRV:4.3,5.3,6.3,8.2,10.1,11.1/rA:20O1O1NN2NCC3CCC3C3HHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s1s3s5;s2s4s5;s6;s8;s8;s8;s9;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.685058 0.000000 2.349984 4.034484 0.000000 4.153482 2.363401 2.393764 0.000000 2.355481 2.329584 2.331116 2.427065 0.000000 4.839035 4.825673 2.490453 2.463265 4.224592 0.000000 3.627256 3.533529 1.397924 1.324345 2.705819 1.520511 0.000000 5.216587 5.779243 3.070929 3.528557 4.982621 1.552713 2.539149 0.000000 5.212720 5.790612 3.066168 3.535584 4.985342 1.552663 2.540314 2.568861 0.000000 1.254753 3.640174 1.416827 2.899099 1.398284 3.829589 2.476667 4.391615 4.389802 0.000000 3.691006 1.250849 2.785178 1.422666 1.439010 3.776615 2.371253 4.716827 4.721562 2.533831 0.000000 5.682004 4.716773 3.356659 2.455264 4.661904 1.103531 2.089608 2.175058 2.175212 4.564076 3.877152 0.000000 4.730621 6.213354 2.873961 4.055304 5.004180 2.220153 2.874357 1.106959 2.841014 4.139380 5.055584 3.112518 0.000000 5.366938 5.503691 3.373012 3.471730 4.905388 2.208213 2.773982 1.103704 3.534335 4.499807 4.552681 2.527701 1.791641 0.000000 6.259455 6.692470 4.097578 4.400186 6.041470 2.184154 3.485587 1.104048 2.806450 5.456537 5.682357 2.502866 1.782023 1.787627 0.000000 5.359486 5.523993 3.364859 3.483967 4.909508 2.208432 2.775586 3.534518 1.103712 4.495937 4.560838 2.528731 3.860537 4.388716 3.817287 0.000000 4.727640 6.225802 2.870045 4.062879 5.008590 2.220418 2.876586 2.840558 1.107004 4.138911 5.061647 3.112842 2.664473 3.860507 3.174210 1.791665 0.000000 6.256605 6.701990 4.094295 4.405574 6.043724 2.184176 3.486442 2.807080 1.104071 5.455311 5.686072 2.502595 3.176146 3.817334 2.592193 1.787546 1.781644 0.000000 2.550478 5.057006 1.022534 3.309234 3.254909 2.658883 2.113930 2.924288 2.913327 2.077305 3.807647 3.700005 2.399152 3.431680 3.860060 3.414823 2.386357 3.852281 0.000000 2.584534 2.527397 3.266212 3.343634 1.024590 5.249046 3.729828 5.971401 5.975421 2.072911 2.108299 5.660989 5.945897 5.838464 7.041769 5.844837 5.951732 7.045190 4.111227 0.000000 1.5777406 0.8214655 0.6140615 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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= 3570 NPrTT= 18403 LenC2= 3395 LenP2D= 12117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.71D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -547.729515850891 -547.373424017374 0.356091833516 -547.983430883252 -0.610006865877 -548.077381107646 -0.093950224394 -548.093623937745 -0.016242830099 -548.096408586779 -0.002784649035 -548.096780335745 -0.000371748966 -548.096796963256 -0.000016627511 -548.096800196239 -0.000003232983 -548.096787860040 0.000012336199 -548.096787171085 0.000000688956 -548.096788081173 -0.000000910088 -548.096788069842 0.000000011330 -548.096788086924 -0.000000017081 -548.096788088731 -0.000000001807 -548.096788088797 -0.000000000066 -548.096788088790 0.000000000007 -548.096788088794 -0.000000000004 -548.096788089 18 5.464928537735e+02 -2.531946913723e+03 8.114554694313e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227710. IVT= 69534 IEndB= 69534 NGot= 4160749568 MDV= 4126595139 LenX= 4126595139 LenY= 4126578314 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.96568459e+00 -9.42438262e-01 -1.92657613e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010627347 -0.038260316 -0.000064229 0.029626185 0.026380283 0.000039644 -0.005132348 -0.002401745 -0.000045707 -0.009599177 0.018921794 -0.000002265 -0.003471325 -0.012429772 -0.000010821 0.000116364 0.000140993 -0.000590296 -0.024415165 0.003396264 0.000982408 -0.007262897 0.000701289 -0.011393614 -0.006344302 0.000453718 0.011184568 0.010110831 0.008963911 0.000076341 0.005357913 0.007887357 -0.000148862 0.004757926 0.003607569 0.000006679 -0.000319792 -0.007530859 0.000011139 0.001527849 0.002169728 -0.005439217 -0.005638185 0.000687960 -0.000640415 0.001429870 0.002121098 0.005590657 -0.000401222 -0.007624530 -0.000050528 -0.005581138 0.000718221 0.000485847 -0.001286716 -0.005604987 0.000005452 0.005897982 -0.002297976 0.000003220 0.038260316 0.009480934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -548.106917663735 -548.107055467358 -0.000137803623 -548.107045792540 0.000009674818 -548.107057442469 -0.000011649929 -548.107057854321 -0.000000411853 -548.107056204286 0.000001650035 -548.107058050961 -0.000001846675 -548.107058076574 -0.000000025613 -548.107058094804 -0.000000018229 -548.107058096275 -0.000000001471 -548.107058096317 -0.000000000042 -548.107058096333 -0.000000000016 -548.107058096 12 5.456709289131e+02 -2.504678505060e+03 7.983957216573e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227710. IVT= 69534 IEndB= 69534 NGot= 4160749568 MDV= 4126595139 LenX= 4126595139 LenY= 4126578314 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= 8256 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 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 -18.773692 -18.760684 -14.085201 -14.069354 -14.022389 -10.071850 -10.050271 -10.027268 -9.946346 -9.918212 -9.918034 -1.013783 -0.981043 -0.935446 -0.869416 -0.848366 -0.758287 -0.654485 -0.648465 -0.633035 -0.572022 -0.561022 -0.543007 -0.479100 -0.455357 -0.442780 -0.422457 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-0.00237 0.04377 -0.00032 -0.00115 -0.00770 0.00609 0.00013 -0.00120 -0.03057 -0.00002 -0.08262 -0.02254 0.00018 0.00131 0.36953 0.00753 1.65386 0.43809 -0.00373 -0.52524 -0.61821 -0.08678 0.63832 -0.21168 0.03258 -0.01131 -0.21854 -0.11420 -0.23522 -0.00387 0.24287 -0.13699 0.00246 0.03410 -0.20669 0.02399 -0.62699 0.31820 -0.16156 -0.52765 -0.00795 0.00008 -0.00768 -0.51348 -0.09953 0.01432 -0.10216 -0.00201 0.15318 -0.00030 0.04204 0.09344 -0.02960 0.00199 -0.45859 0.00578 0.17664 -0.22569 0.31195 -0.09100 -0.27261 -0.36620 0.25433 0.03758 0.00929 1.37610 -2.43184 0.73690 0.72297 0.27421 0.65093 -0.00638 -0.33379 -0.36543 -0.26547 -0.14001 -0.00192 0.25937 -0.01020 0.00047 0.29975 0.03325 0.43537 -0.92642 -0.52560 -0.33219 0.00248 0.08299 -0.00798 -0.01028 -0.03014 -0.01240 0.00026 -0.02491 -0.04405 -0.04428 -0.01358 0.00120 0.01132 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13254 0.85917 0.97749 0.84732 1.27414 1.04782 1.05493 0.41763 0.23418 0.38339 1.13255 0.85914 0.98073 0.84248 1.19049 1.16863 1.01248 0.31892 0.32265 0.36487 1.15914 0.83110 0.83012 0.72162 0.98154 0.99410 1.15400 0.14878 0.11031 0.46453 1.15977 0.83026 0.89203 0.73475 0.92429 1.11187 0.89736 -0.06448 0.23817 0.29420 1.15921 0.83110 0.83563 0.70573 0.99901 0.96528 1.15207 0.23312 0.05648 0.46953 1.17430 0.81410 0.72456 0.59216 0.82632 0.94500 0.86083 0.03803 0.19632 0.00909 1.17455 0.81403 0.78736 0.30567 0.95471 0.82296 0.72650 -0.04911 0.07009 0.20309 1.17426 0.81435 0.72535 0.69653 0.91593 0.90903 0.87870 0.22272 0.19022 0.15333 1.17425 0.81435 0.72530 0.69675 0.91560 0.90822 0.87987 0.22251 0.18907 0.15491 1.17445 0.81439 0.79252 0.11975 0.84519 0.87645 0.78286 0.17634 0.06092 0.15306 1.17451 0.81428 0.79414 0.22154 0.88440 0.83296 0.76886 0.15030 0.14169 0.16782 0.51076 0.21777 0.51095 0.29336 0.50932 0.24631 0.50929 0.25418 0.50932 0.24648 0.51101 0.29361 0.50926 0.25398 0.48523 0.16834 0.48096 0.14947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C H H H H H H H H H -0.228613 -0.192941 -0.395245 -0.018224 -0.407155 -0.180703 0.190146 -0.680410 -0.680837 0.204068 0.049498 0.271476 0.195683 0.244376 0.236528 0.244201 0.195380 0.236765 0.346434 0.369572 0.00000 -1.96552438e+00 -8.92186757e-01 3.65012844e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9959 -2.2677 0.0093 5.4865 -59.8183 -83.5966 -63.4254 -1.8602 0.0185 0.0089 9.1284 -14.6498 5.5214 -1.8602 0.0185 0.0089 4.4311 6.5604 -0.0209 -34.5378 -9.2145 0.0393 6.8887 3.2123 -0.0099 0.0529 -1422.6330 -806.1709 -229.3369 -67.6023 -0.6532 24.6361 0.5392 -0.7576 0.4317 -436.1708 -290.6278 -150.3681 0.2273 -0.1602 -1.8432 0 -548.1070581 6.171E-9 3.529E-4 6.786771,-10.8917923,4.1050213,-1.3829931,0.0137581,0.0066029 C01 [X(C6H9N3O2)] -1.9655244 -0.8921868 0.0036501 @ -0.000080625 0.000194113 -0.000050289 0.000244530 0.000232090 0.000753565 -0.000089542 0.000392233 0.000028916 0.000680391 -0.000381028 0.000683626 0.000111571 0.000224020 0.000448260 -0.000139611 0.000403539 -0.000067378 0.000024104 -0.000295594 0.000061237 0.000049677 0.000022372 0.000309384 0.000091930 0.000022415 -0.000312690 -0.000012823 -0.000427396 0.000127752 -0.000700457 -0.000078686 -0.001976860 -0.000060796 -0.000178469 -0.000003130 -0.000051317 -0.000014501 -0.000132324 0.000007669 -0.000026807 -0.000122643 -0.000026277 -0.000038847 -0.000135687 0.000013666 -0.000029147 0.000126444 -0.000042428 -0.000011557 0.000131265 -0.000005349 -0.000024935 0.000106870 0.000069984 -0.000003903 -0.000000818 -0.000084297 0.000020086 0.000024498 146.0831 AuxInfo=1/0/N:8,9,6,7,10,11,3,4,5,1,2/E:(1,2)/CRV:4.3,5.3,6.3,8.2,10.1,11.1/rA:20O1O1NN2NCC3CCC3C3HHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s1s3s5;s2s4s5;s6;s8;s8;s8;s9;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000035597 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.0831 0 1 AuxInfo=1/0/N:8,9,6,7,10,11,3,4,5,1,2/E:(1,2)/CRV:4.3,5.3,6.3,8.2,10.1,11.1/rA:20O1O1NN2NCC3CCC3C3HHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s1s3s5;s2s4s5;s6;s8;s8;s8;s9;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14207.inp" -scrdir="/scratch/" chk=000035597-Freq.chk nprocshared=8 mem=31GB #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 000035597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.001978 0.000353 0.125206 0.036927 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.427410e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 612.5048581198 128 300 128 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:8,9,6,7,10,11,3,4,5,1,2/E:(1,2)/CRV:4.3,5.3,6.3,8.2,10.1,11.1/rA:20O1O1NN2NCC3CCC3C3HHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s1s3s5;s2s4s5;s6;s8;s8;s8;s9;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.685057 0.000000 2.349983 4.034483 0.000000 4.153481 2.363400 2.393764 0.000000 2.355480 2.329584 2.331116 2.427065 0.000000 4.839034 4.825672 2.490453 2.463265 4.224592 0.000000 3.627256 3.533529 1.397925 1.324345 2.705819 1.520510 0.000000 5.216586 5.779242 3.070929 3.528557 4.982621 1.552713 2.539148 0.000000 5.212719 5.790612 3.066168 3.535584 4.985342 1.552663 2.540314 2.568860 0.000000 1.254753 3.640174 1.416827 2.899099 1.398284 3.829589 2.476668 4.391615 4.389802 0.000000 3.691006 1.250848 2.785179 1.422666 1.439010 3.776615 2.371253 4.716827 4.721562 2.533831 0.000000 5.682003 4.716772 3.356659 2.455264 4.661904 1.103530 2.089607 2.175058 2.175212 4.564076 3.877152 0.000000 4.730621 6.213353 2.873960 4.055304 5.004179 2.220153 2.874356 1.106959 2.841013 4.139380 5.055583 3.112517 0.000000 5.366938 5.503690 3.373012 3.471730 4.905388 2.208212 2.773981 1.103703 3.534334 4.499807 4.552682 2.527701 1.791640 0.000000 6.259454 6.692470 4.097578 4.400186 6.041470 2.184154 3.485587 1.104048 2.806449 5.456537 5.682357 2.502866 1.782023 1.787627 0.000000 5.359485 5.523993 3.364859 3.483967 4.909508 2.208432 2.775586 3.534518 1.103713 4.495937 4.560839 2.528732 3.860537 4.388716 3.817288 0.000000 4.727639 6.225801 2.870045 4.062879 5.008590 2.220419 2.876586 2.840559 1.107003 4.138911 5.061647 3.112841 2.664473 3.860507 3.174210 1.791665 0.000000 6.256604 6.701989 4.094295 4.405575 6.043723 2.184176 3.486442 2.807080 1.104071 5.455310 5.686072 2.502595 3.176145 3.817334 2.592194 1.787546 1.781644 0.000000 2.550477 5.057005 1.022534 3.309234 3.254909 2.658884 2.113930 2.924288 2.913327 2.077305 3.807647 3.700005 2.399151 3.431680 3.860060 3.414823 2.386357 3.852281 0.000000 2.584534 2.527397 3.266212 3.343634 1.024591 5.249046 3.729829 5.971400 5.975421 2.072911 2.108299 5.660988 5.945897 5.838464 7.041768 5.844838 5.951732 7.045190 4.111227 0.000000 C6H9N3O2 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 0 146.0831 AuxInfo=1/0/N:8,9,6,7,10,11,3,4,5,1,2/E:(1,2)/CRV:4.3,5.3,6.3,8.2,10.1,11.1/rA:20O1O1NN2NCC3CCC3C3HHHHHHHHH/rB:;;;;;s3s4s6;s6;s6;s1s3s5;s2s4s5;s6;s8;s8;s8;s9;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;; 1.5777410 0.8214656 0.6140616 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= 3570 NPrTT= 18403 LenC2= 3395 LenP2D= 12117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.71D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -547.746488637645 -547.804052453558 -0.057563815913 -547.944955390082 -0.140902936525 -547.120632343987 0.824323046095 -548.048287733095 -0.927655389108 -548.085808245896 -0.037520512801 -548.106448386301 -0.020640140406 -548.106985072114 -0.000536685812 -548.107054491162 -0.000069419048 -548.107057652676 -0.000003161514 -548.107058143075 -0.000000490400 -548.107057458387 0.000000684688 -548.107058292070 -0.000000833683 -548.107058294238 -0.000000002168 -548.107058302564 -0.000000008326 -548.107058305110 -0.000000002546 -548.107058305114 -0.000000000004 -548.107058305107 0.000000000006 -548.107058305127 -0.000000000019 -548.107058305 19 5.456709338757e+02 -2.504678632491e+03 7.983957821905e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227922. IVT= 69746 IEndB= 69746 NGot= 4160749568 MDV= 4126594927 LenX= 4126594927 LenY= 4126578102 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164205. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.66D-15 1.59D-09 XBig12= 2.12D+02 8.60D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.66D-15 1.59D-09 XBig12= 9.31D+01 1.86D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 5.00D-01 1.16D-01. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 4.87D-04 3.64D-03. 39 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 1.53D-07 6.18D-05. 9 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 1.03D-11 4.68D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 7.26D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 290 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.753 -6.401 103.359 0.034 0.044 58.561 186.644 -30.375 236.583 0.156 0.166 85.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT424.700S Fri May 5 12:49:53 2017 -18.77369 -18.76068 -14.08520 -14.06935 -14.02239 -10.07185 -10.05027 -10.02727 -9.94635 -9.91821 -9.91803 -1.01378 -0.98104 -0.93545 -0.86942 -0.84837 -0.75829 -0.65449 -0.64846 -0.63304 -0.57202 -0.56102 -0.54301 -0.47910 -0.45536 -0.44278 -0.42246 -0.40194 -0.39741 -0.38164 -0.38001 -0.37250 -0.34641 -0.34591 -0.32694 -0.32275 -0.26363 -0.26237 -0.25501 -0.24743 -0.23170 -0.09644 -0.05789 0.01828 0.03314 0.06057 0.08381 0.08903 0.09293 0.10457 0.10631 0.13019 0.13433 0.13814 0.15192 0.15344 0.16299 0.16320 0.18754 0.20098 0.20566 0.21787 0.24067 0.25625 0.25840 0.27053 0.28714 0.29739 0.30240 0.30700 0.32022 0.32220 0.33042 0.37873 0.39446 0.40594 0.41214 0.44705 0.45327 0.46690 0.48107 0.49667 0.51230 0.55314 0.56281 0.57959 0.62358 0.66249 0.66497 0.69803 0.71198 0.75257 0.75680 0.77400 0.78871 0.80921 0.83551 0.86388 0.88857 0.91334 0.91906 0.95824 0.98060 1.02006 1.05247 1.07901 1.08760 1.09711 1.12494 1.19937 1.20631 1.21443 1.32203 1.39464 1.42614 1.61773 1.63664 22.34581 22.38574 22.40119 22.56035 22.58908 22.64114 31.39423 31.43647 31.51483 41.50642 41.52002 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C H H H H H H H H H -0.228612 -0.192941 -0.395243 -0.018221 -0.407154 -0.180701 0.190139 -0.680409 -0.680835 0.204068 0.049497 0.271476 0.195683 0.244376 0.236528 0.244200 0.195379 0.236765 0.346434 0.369572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C C C C -0.228612 -0.192941 -0.048809 -0.018221 -0.037582 0.090775 0.190139 -0.003822 -0.004491 0.204068 0.049497 0.00000 -1.96646521e+00 8.90108916e-01 -3.70951138e-03 1.12753497e+02 -6.40093735e+00 1.03358770e+02 3.43019521e-02 4.39509177e-02 5.85606372e+01 -10.4124 -9.8834 -9.1623 -0.0012 -0.0011 -0.0010 10.7915 96.1792 131.6189 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 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 6.4868 96.1641 131.6186 167.6407 181.6796 199.9918 231.6619 276.6747 295.5435 367.6167 433.7911 500.5021 526.1367 568.8634 634.2330 637.9701 669.3363 728.5452 743.6431 786.2430 840.1560 898.6137 924.2851 945.8272 960.0700 994.5199 1056.1122 1106.5568 1116.7128 1167.9772 1247.1602 1295.2570 1311.9433 1332.2575 1361.7115 1384.0781 1403.0141 1431.1688 1461.6861 1472.0767 1480.5849 1486.7976 1584.8019 1657.6537 1688.9779 2979.0726 2981.1108 3045.6852 3070.9025 3083.5524 3094.0765 3097.2840 3530.7497 3542.0783 3.0487 3.6569 6.6547 3.0113 3.7881 1.2466 1.1252 3.0489 4.1185 9.1158 3.0923 9.0945 4.5171 6.8101 4.0069 1.2904 2.5233 5.0550 2.3755 3.5541 4.1183 3.9841 1.1930 3.1058 1.4169 4.5236 1.8502 2.7081 3.6673 2.1055 2.2986 2.9055 1.3168 2.1403 1.5635 1.1819 1.1945 2.2357 1.0487 1.0454 1.0647 1.0759 6.7355 8.2468 6.5068 1.0370 1.0375 1.0864 1.0980 1.0958 1.1011 1.1006 1.0777 1.0781 0.0001 0.0199 0.0679 0.0499 0.0737 0.0294 0.0356 0.1375 0.2119 0.7258 0.3428 1.3423 0.7367 1.2984 0.9496 0.3094 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