Gaussian 09 GINC-KIMIK2068 CBGUSER 000229344 EM64L-G09RevD.01 5-Jan-2018 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 138.1057 0 1 AuxInfo=1/0/N:8,9,5,6,11,10,7,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.1/rA:20NNN1C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s1;s4;s4;s2;s5s7;s6s7;s1;s3s10;s5;s6;s8;s9;s1;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24337.inp" -scrdir="/scratch/" chk=000229344.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 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 1 1 2 2 2 3 4 4 5 5 6 6 7 7 8 9 10 10 10 4 10 16 7 19 20 11 5 6 8 12 9 13 8 9 14 15 11 17 18 1.4484 1.4868 1.0276 1.4172 1.0098 1.0099 1.1545 1.4072 1.4064 1.3909 1.09 1.392 1.0895 1.4125 1.4116 1.0873 1.0874 1.4659 1.1202 1.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 7 7 19 1 1 5 4 4 8 4 4 9 2 2 8 5 5 7 6 6 7 1 1 1 11 11 17 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 16 16 19 20 20 5 6 6 8 12 12 9 13 13 8 9 9 7 14 14 7 15 15 11 17 18 17 18 18 114.4103 111.5205 110.4236 116.0991 116.1096 111.8656 118.4786 121.4019 119.9681 120.1669 119.8402 119.9873 120.2072 120.3849 119.4078 119.9377 120.0159 119.9139 119.8967 119.8688 120.2325 119.8421 119.8315 120.316 114.1777 109.7193 107.3445 109.5332 109.5802 106.1616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 3 3 11 11 10 10 2 2 -1 -2 179.9445 estimate D2E/DX2|estimate D2E/DX2 180.5122 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 10 10 16 16 4 4 4 16 16 16 19 19 20 20 1 1 6 6 1 1 5 5 4 4 12 12 4 4 13 13 2 2 9 9 2 2 8 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 4 10 10 10 10 10 10 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 5 6 5 6 11 17 18 11 17 18 8 9 8 9 8 12 8 12 9 13 9 13 7 14 7 14 7 15 7 15 5 14 5 14 6 15 6 15 71.0946 -113.3807 -162.6853 12.8394 74.3055 -49.0788 -164.0219 -52.4827 -175.867 69.1899 25.2128 -158.9751 159.7954 -24.3924 175.6151 -3.5282 0.0244 -179.1189 -174.977 4.9502 0.4819 -179.5909 -0.1315 179.3505 179.0106 -1.5075 -0.8718 -179.7026 179.2004 0.3695 175.557 -3.9231 -0.2595 -179.7395 -175.0511 3.774 0.7621 179.5872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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= 3376 LenP2D= 12092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.82D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00418 0.00759 0.01202 0.01461 0.01755 0.01829 0.01958 0.02039 0.02077 0.02084 0.02107 0.02121 0.02136 0.05199 0.06142 0.07591 0.08490 0.15117 0.15770 0.15969 0.15999 0.16000 0.16004 0.16103 0.16150 0.16607 0.22009 0.22769 0.23223 0.23616 0.24155 0.24997 0.27459 0.31461 0.31660 0.33970 0.34739 0.34881 0.35075 0.35130 0.35281 0.39725 0.40863 0.41642 0.43288 0.43976 0.44472 0.44871 0.45994 0.46213 0.48937 0.53417 1.29228 RFO step: Lambda=-9.67865843D-07. 1 2 3 0.00234011 0.00001144 0.00000000 0.00003881 0.00003742 0.00003742 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.68489 2.74422 1.92723 2.64851 1.91757 1.91748 2.25619 2.68334 2.68634 2.66599 2.06953 2.65777 2.07433 2.68614 2.69245 2.07316 2.07325 2.83347 2.09134 2.08883 2.14569 2.03553 2.03481 2.10805 2.10891 2.06465 2.14251 2.08021 2.06016 2.10847 2.10888 2.06560 2.11535 2.08696 2.08084 2.11589 2.11099 2.05630 2.11567 2.07921 2.08819 2.11030 2.08350 2.08937 2.00929 1.92073 1.90739 1.88490 1.87501 1.86037 3.13620 3.17882 0.03967 -3.12893 2.78200 -0.38660 1.28733 -0.84726 -2.88453 -1.45515 2.69344 0.65618 -0.02378 3.11578 -3.10411 0.03545 3.10043 -0.06497 -0.01445 3.10334 -3.11197 0.02000 0.00389 3.13585 0.01341 3.13891 -3.10495 0.02054 0.00798 -3.14038 -3.12402 0.01081 3.13820 0.01278 -0.00142 -3.12684 3.13440 -0.00040 -0.00916 3.13922 -0.00006 -0.00011 0.00004 0.00041 0.00020 0.00020 -0.00032 -0.00013 0.00005 0.00010 0.00003 -0.00004 0.00000 -0.00005 0.00006 0.00000 -0.00001 -0.00006 0.00012 0.00002 -0.00022 0.00011 0.00009 0.00001 0.00001 -0.00002 -0.00017 0.00011 0.00007 -0.00002 -0.00003 0.00005 -0.00004 0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00015 -0.00003 -0.00004 -0.00005 -0.00002 -0.00002 0.00001 -0.00008 0.00001 0.00002 -0.00004 -0.00004 -0.00003 -0.00006 0.00002 0.00001 -0.00001 0.00006 0.00002 0.00001 -0.00004 -0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00007 -0.00007 0.00002 -0.00028 -0.00014 -0.00014 -0.00013 -0.00011 -0.00004 0.00003 0.00004 0.00000 -0.00002 0.00001 0.00009 -0.00001 -0.00003 -0.00008 0.00009 0.00000 -0.00063 -0.00006 -0.00005 0.00037 0.00039 0.00047 -0.00036 0.00029 0.00006 0.00006 -0.00018 0.00012 -0.00005 -0.00001 0.00006 -0.00007 0.00004 0.00003 -0.00009 0.00010 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00013 -0.00008 0.00015 -0.00014 -0.00025 -0.00013 0.00238 0.00205 0.00030 -0.00003 -0.00053 -0.00037 -0.00024 0.00155 0.00171 0.00184 0.00766 0.00689 -0.00727 -0.00804 -0.00010 0.00002 0.00023 0.00035 0.00005 0.00012 -0.00027 -0.00020 -0.00004 -0.00017 -0.00015 -0.00028 0.00011 0.00024 0.00004 0.00017 -0.00086 -0.00073 -0.00012 0.00001 0.00082 0.00070 0.00008 -0.00005 0.00007 -0.00009 0.00008 0.00092 0.00043 0.00043 -0.00012 -0.00014 0.00013 0.00018 -0.00001 -0.00011 0.00001 -0.00014 0.00003 -0.00001 0.00000 -0.00024 0.00026 0.00008 -0.00042 -0.00018 -0.00026 0.00011 0.00016 -0.00007 0.00001 -0.00015 0.00014 -0.00012 0.00011 0.00000 -0.00008 0.00003 0.00006 0.00006 -0.00016 0.00009 -0.00001 -0.00009 0.00010 -0.00002 -0.00002 0.00005 0.00094 -0.00013 -0.00039 -0.00007 -0.00001 -0.00043 0.00082 -0.00097 -0.00255 -0.00233 -0.00503 -0.00480 -0.00145 -0.00193 -0.00111 0.00101 0.00053 0.00135 0.00134 0.00040 -0.00252 -0.00346 -0.00033 -0.00076 -0.00055 -0.00097 0.00013 0.00010 0.00034 0.00031 0.00023 -0.00015 0.00064 0.00026 0.00019 0.00033 0.00023 0.00037 -0.00060 -0.00022 0.00031 0.00069 0.00039 0.00025 -0.00052 -0.00066 0.00014 -0.00016 0.00011 0.00064 0.00029 0.00029 -0.00025 -0.00025 0.00009 0.00021 0.00003 -0.00011 -0.00001 -0.00014 0.00012 -0.00002 -0.00003 -0.00033 0.00035 0.00008 -0.00105 -0.00024 -0.00031 0.00028 0.00034 0.00020 -0.00034 0.00014 0.00020 -0.00007 -0.00006 0.00012 -0.00014 0.00002 0.00011 -0.00001 -0.00012 0.00012 -0.00010 0.00001 0.00008 -0.00003 -0.00003 0.00006 0.00094 -0.00019 -0.00026 -0.00015 0.00014 -0.00057 0.00057 -0.00110 -0.00017 -0.00028 -0.00473 -0.00483 -0.00197 -0.00231 -0.00135 0.00257 0.00224 0.00319 0.00900 0.00729 -0.00980 -0.01151 -0.00043 -0.00073 -0.00032 -0.00063 0.00019 0.00022 0.00008 0.00011 0.00019 -0.00032 0.00049 -0.00002 0.00031 0.00058 0.00027 0.00054 -0.00147 -0.00096 0.00019 0.00070 0.00121 0.00094 -0.00044 -0.00071 2.68503 2.74406 1.92733 2.64914 1.91785 1.91777 2.25595 2.68309 2.68643 2.66620 2.06956 2.65767 2.07432 2.68600 2.69257 2.07314 2.07322 2.83314 2.09169 2.08891 2.14464 2.03528 2.03450 2.10833 2.10925 2.06485 2.14216 2.08035 2.06036 2.10841 2.10881 2.06572 2.11521 2.08698 2.08095 2.11588 2.11087 2.05643 2.11556 2.07923 2.08828 2.11027 2.08347 2.08942 2.01022 1.92054 1.90712 1.88475 1.87514 1.85980 3.13678 3.17772 0.03950 -3.12921 2.77727 -0.39144 1.28535 -0.84957 -2.88588 -1.45258 2.69568 0.65937 -0.01478 3.12307 -3.11391 0.02394 3.10000 -0.06570 -0.01477 3.10272 -3.11178 0.02022 0.00397 3.13597 0.01360 3.13860 -3.10447 0.02053 0.00829 -3.13980 -3.12374 0.01135 3.13673 0.01183 -0.00123 -3.12614 3.13561 0.00054 -0.00960 3.13851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000082 0.009843 0.002341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.540919e-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 1 1 1 2 2 2 3 4 4 5 5 6 6 7 7 8 9 10 10 10 4 10 16 7 19 20 11 5 6 8 12 9 13 8 9 14 15 11 17 18 1.4208 1.4522 1.0198 1.4015 1.0147 1.0147 1.1939 1.42 1.4215 1.4108 1.0951 1.4064 1.0977 1.4214 1.4248 1.0971 1.0971 1.4994 1.1067 1.1054 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 4 4 10 7 7 19 1 1 5 4 4 8 4 4 9 2 2 8 5 5 7 6 6 7 1 1 1 11 11 17 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 16 16 19 20 20 5 6 6 8 12 12 9 13 13 8 9 9 7 14 14 7 15 15 11 17 18 17 18 18 122.9387 116.627 116.5859 120.7826 120.8315 118.2958 122.7567 119.1875 118.0385 120.8066 120.8298 118.35 121.2005 119.5739 119.2233 121.2316 120.9508 117.8175 121.2188 119.1301 119.6447 120.9114 119.3756 119.7119 115.1236 110.0495 109.2853 107.9967 107.43 106.5914 -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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 3 11 10 2 -1 179.6912 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 10 10 16 16 4 4 4 16 16 16 19 19 20 20 1 1 6 6 1 1 5 5 4 4 12 12 4 4 13 13 2 2 9 9 2 2 8 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 4 4 4 4 10 10 10 10 10 10 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 5 6 5 6 11 17 18 11 17 18 8 9 8 9 8 12 8 12 9 13 9 13 7 14 7 14 7 15 7 15 5 14 5 14 6 15 6 2.273 -179.2745 159.3968 -22.1508 73.7585 -48.5447 -165.2713 -83.3739 154.3229 37.5963 -1.3625 178.5209 -177.8523 2.0312 177.6416 -3.7223 -0.8277 177.8084 -178.3026 1.1457 0.2229 179.6712 0.7686 179.8463 -177.9007 1.1771 0.4571 -179.9306 -178.993 0.6193 179.8055 0.7324 -0.0814 -179.1545 179.5878 -0.0232 -0.5249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:8,9,5,6,11,10,7,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.1/rA:20NNN1C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s1;s4;s4;s2;s5s7;s6s7;s1;s3s10;s5;s6;s8;s9;s1;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.663997 0.000000 3.499331 7.151958 0.000000 1.448353 4.217107 3.962866 0.000000 2.453903 3.718609 4.855949 1.407205 0.000000 2.489673 3.718874 4.228379 1.406426 2.436284 0.000000 4.247920 1.417195 5.974291 2.802099 2.426551 2.426057 0.000000 3.733875 2.449783 5.788495 2.425293 1.390916 2.808748 1.412457 0.000000 3.758449 2.450001 5.278488 2.426032 2.809761 1.391986 1.411594 2.444638 0.000000 1.486794 6.451736 2.620317 2.467417 3.122729 3.518429 5.087575 4.424303 4.716500 0.000000 2.478819 6.728254 1.154483 3.128362 3.974404 3.712803 5.448661 5.067134 4.869881 1.465858 0.000000 2.661307 4.599987 5.120646 2.166766 1.090031 3.422856 3.416251 2.153689 3.899655 3.024676 4.123121 0.000000 2.729891 4.593890 4.003824 2.171455 3.426206 1.089522 3.411421 3.898253 2.148034 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-0.37868 -0.15051 0.44072 -0.11426 0.16092 -0.62452 0.07027 0.84052 0.91208 -1.11544 0.26674 -0.03733 0.19492 0.03643 -1.07090 0.55195 -0.32287 -0.58833 1.20833 -0.16724 -0.72930 0.40507 -0.19711 -0.04259 -0.13015 0.35191 -0.09810 -0.10173 -0.17456 0.46477 0.08650 -0.35966 -0.02594 -0.01378 0.04288 0.00291 0.01145 0.02264 -0.00959 0.00661 -0.03456 0.00258 0.00435 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.15937 0.83091 0.83546 0.80364 0.90398 1.04443 1.09388 0.09010 0.23189 0.39146 1.15918 0.83118 0.82684 0.78495 0.94237 0.98057 1.19768 0.19262 0.16791 0.55484 1.16036 0.82965 0.94836 0.72397 0.84174 0.91298 0.99086 0.20967 0.19762 0.17462 1.17435 0.81409 0.75870 0.34264 0.82281 0.93861 0.82521 -0.08138 -0.16815 0.15364 1.17435 0.81407 0.75291 0.51260 0.91160 0.92797 0.79301 0.09839 0.13509 0.23840 1.17435 0.81406 0.75057 0.53113 0.91848 0.92582 0.79006 0.10070 0.13711 0.24398 1.17442 0.81412 0.76852 0.32183 0.82783 0.94732 0.79089 -0.02675 -0.16478 0.14155 1.17430 0.81414 0.74664 0.52089 0.91447 0.91572 0.81685 0.11714 0.10760 0.25161 1.17430 0.81414 0.74761 0.51214 0.91199 0.91590 0.81926 0.12152 0.09727 0.25640 1.17429 0.81423 0.73180 0.66713 0.90401 0.90439 0.84586 0.14701 0.14467 0.13166 1.17463 0.81382 0.78799 0.29619 0.79986 0.84904 0.89442 0.20443 0.17063 0.14671 0.51762 0.24523 0.51785 0.25480 0.51908 0.25304 0.51870 0.25295 0.50390 0.22361 0.50026 0.23657 0.50117 0.23773 0.50590 0.21012 0.50582 0.20979 -2.7724 1.1137 -2.7219 4.0417 -51.5359 -57.0382 -78.1387 4.9991 -7.8152 4.0470 10.7017 5.1994 -15.9011 4.9991 -7.8152 4.0470 -55.8473 3.8370 -36.6113 -1.1033 16.9395 -41.8441 4.4436 3.7444 -12.0386 16.8599 -1715.0386 -344.1516 -376.5724 90.9574 -144.8328 38.1659 45.0274 -74.0229 67.3853 -367.1379 -514.0006 -128.6786 40.2831 -37.4143 33.2474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:8,9,5,6,11,10,7,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.1/rA:20NNN1C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s1;s4;s4;s2;s5s7;s6s7;s1;s3s10;s5;s6;s8;s9;s1;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.696032 0.000000 3.548666 7.478243 0.000000 1.420784 4.276322 4.122957 0.000000 2.493611 3.751566 4.088725 1.419961 0.000000 2.451394 3.745315 5.321183 1.421550 2.436141 0.000000 4.294666 1.401529 6.254450 2.874797 2.467707 2.463102 0.000000 3.776818 2.459815 5.254140 2.461401 1.410781 2.811086 1.421444 0.000000 3.748535 2.459325 6.255799 2.463795 2.818057 1.406433 1.424781 2.437354 0.000000 1.452180 6.625594 2.692918 2.524121 2.979182 3.805456 5.250421 4.389472 4.986461 0.000000 2.491182 6.989291 1.193926 3.247533 3.383612 4.526849 5.679359 4.702806 5.578387 1.499408 0.000000 2.762564 4.615932 3.504305 2.193067 1.095147 3.440382 3.444438 2.158001 3.912437 2.670266 2.857500 0.000000 2.671590 4.622735 5.749270 2.183115 3.434554 1.097687 3.450424 3.908671 2.165734 4.122803 4.928097 4.357177 0.000000 4.658181 2.701929 5.606442 3.447196 2.168114 3.908049 2.183281 1.097070 3.436747 5.030677 5.184961 2.464951 5.005679 0.000000 4.617318 2.700876 7.216420 3.450420 3.915096 2.166917 2.187051 3.436737 1.097119 5.941717 6.556733 5.009487 2.480534 4.352103 0.000000 1.019845 6.207503 3.925770 2.087468 3.361167 2.624133 4.827479 4.536832 4.019125 2.115307 2.977764 3.728309 2.428154 5.489624 4.715454 0.000000 2.106068 6.481061 3.225232 2.764548 2.801732 4.120897 5.168357 4.145946 5.131905 1.106689 2.120933 2.267161 4.611758 4.632032 6.146008 2.976002 0.000000 2.095458 7.612210 3.201196 3.409361 4.035769 4.537670 6.223679 5.438383 5.819670 1.105361 2.112572 3.743590 4.634490 6.102280 6.700578 2.362633 1.773469 0.000000 6.283705 1.014732 7.726853 4.875082 4.083160 4.567610 2.109420 2.680106 3.380010 7.051731 7.314500 4.771252 5.516540 2.491441 3.712087 6.893745 6.797730 8.082338 0.000000 6.269701 1.014686 8.238206 4.874100 4.572870 4.076012 2.109877 3.379507 2.677647 7.328038 7.738313 5.509948 4.779921 3.712616 2.488285 6.657738 7.262018 8.268386 1.742243 0.000000 2.6368730 0.5638661 0.5010035 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3362 LenP2D= 12018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.15D-04 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -473.660148190038 -473.687142363937 -0.026994173899 -473.764193338108 -0.077050974171 -473.535571228909 0.228622109199 -473.817958970418 -0.282387741509 -473.834789108715 -0.016830138297 -473.834973414514 -0.000184305799 -473.834996162329 -0.000022747815 -473.835000750506 -0.000004588177 -473.834965710394 0.000035040112 -473.834965817469 -0.000000107075 -473.834965819080 -0.000000001611 -473.834965880626 -0.000000061547 -473.834965890125 -0.000000009498 -473.834965891235 -0.000000001111 -473.834965891286 -0.000000000050 -473.834965891295 -0.000000000009 -473.834965891 17 4.718129609873e+02 -2.185411055763e+03 6.983797464632e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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. -1.09076228e+00 4.38175979e-01 -1.07087279e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.002964212 -0.000434831 0.010541412 0.006402163 -0.000765827 -0.008874647 0.020385833 -0.052546047 0.069969704 0.012228881 -0.000595905 -0.010976536 0.004238865 0.002793829 -0.000714795 0.005965658 -0.002246263 -0.002813040 -0.015545307 -0.000724242 0.009861784 -0.002950291 0.001299403 0.002886701 -0.005978948 0.000412502 0.001174336 0.007430462 0.016996283 -0.018351814 -0.016640464 0.048188185 -0.059265036 0.001845988 0.002689718 -0.002580596 0.003505235 -0.003780792 -0.000392200 -0.003758207 0.004953816 0.000630568 -0.003527511 -0.004584314 0.001920035 0.000654750 -0.000694194 -0.002510287 0.002263250 -0.010017809 -0.003222423 -0.004987923 -0.001430400 0.007916685 -0.004497166 0.011454942 0.001164416 -0.004071056 -0.010968055 0.003635734 0.069969704 0.016573858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -473.846842088141 -473.847030884642 -0.000188796501 -473.847031338568 -0.000000453926 -473.847032375258 -0.000001036690 -473.847033561020 -0.000001185762 -473.847088397223 -0.000054836203 -473.847088512666 -0.000000115444 -473.847088453531 0.000000059135 -473.847088551593 -0.000000098061 -473.847088559749 -0.000000008157 -473.847088560043 -0.000000000294 -473.847088560083 -0.000000000040 -473.847088560081 0.000000000002 -473.847088560 13 4.713896684908e+02 -2.173604022173e+03 6.928047598147e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.019205 -14.016280 -13.998432 -9.982940 -9.947350 -9.939681 -9.937091 -9.898920 -9.897585 -9.896810 -9.894902 -0.866442 -0.833724 -0.829578 -0.752473 -0.690695 -0.669257 -0.635099 -0.558997 -0.543159 -0.492758 -0.485280 -0.468303 -0.460549 -0.441998 -0.408238 -0.379710 -0.375455 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-0.01169 -0.01140 0.00436 -0.01779 -0.00613 0.04134 -0.03547 0.00480 -0.02718 -0.11909 -0.04823 -0.01936 -0.04586 -0.07672 0.04082 0.04346 -0.03588 0.00379 -0.04514 0.05199 0.00005 0.01213 -0.00259 0.00315 0.00573 -0.00830 0.02077 -0.01724 -0.01798 0.56050 -0.91515 0.20130 -0.12933 -1.48456 0.26301 -0.35012 0.42750 0.10854 0.48115 0.39910 -0.11074 0.07075 0.36848 -0.22494 -0.68443 0.75048 -0.04146 0.22017 -0.57135 -0.33816 0.13923 -0.09152 0.09570 -0.17552 0.03821 0.06679 0.15247 -0.08045 0.04485 0.05244 -0.03125 0.19094 -0.09977 -0.35003 -0.57661 -0.11466 0.37427 -0.33163 0.10243 -0.25006 0.00887 -0.22173 -0.16120 0.17776 0.01917 -0.05973 -0.54020 -0.07643 -0.09010 0.40874 0.00924 -0.09494 2.47884 0.37208 -0.72223 0.44075 -0.98332 0.32850 0.67795 -0.31659 0.52171 -0.61586 0.07523 -0.36528 0.09072 0.20789 -0.53065 -0.11481 -0.01303 -0.14063 0.47660 -0.18248 -0.29380 -0.02711 -0.01052 0.03682 0.01142 -0.00973 0.02543 0.01295 -0.00583 -0.00649 -0.02646 -0.00485 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.15907 0.83125 0.81184 0.73656 0.92837 0.95233 1.23972 0.10102 0.12202 0.51169 1.15901 0.83145 0.80801 0.75421 0.95064 1.00060 1.20695 0.20539 0.24737 0.53967 1.16046 0.82960 0.95540 0.74918 0.83516 0.82272 1.04581 0.22188 0.22556 0.17005 1.17437 0.81418 0.76242 0.30352 0.81732 0.92991 0.83222 -0.07621 -0.15705 0.13073 1.17433 0.81415 0.74792 0.51845 0.91976 0.89991 0.81109 0.08398 0.12132 0.24283 1.17434 0.81415 0.74641 0.54008 0.91012 0.90404 0.81328 0.10830 0.14000 0.25153 1.17441 0.81417 0.76588 0.30719 0.82586 0.92789 0.81048 -0.06359 -0.20964 0.14542 1.17432 0.81415 0.74356 0.54678 0.90635 0.90149 0.82203 0.13262 0.12142 0.26136 1.17433 0.81418 0.74544 0.53147 0.91558 0.89602 0.81731 0.14907 0.10724 0.24934 1.17425 0.81433 0.73181 0.65665 0.90646 0.90945 0.85102 0.14887 0.15707 0.11061 1.17472 0.81384 0.79363 0.33085 0.78320 0.77499 0.92924 0.21067 0.21421 0.09594 0.51733 0.25428 0.51576 0.26966 0.51550 0.27043 0.51558 0.27057 0.49932 0.21135 0.50622 0.23241 0.50690 0.23070 0.49650 0.20258 0.49667 0.20383 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N C C C C C C C C H H H H H H H H H -0.393882 -0.703301 -0.015835 0.468584 -0.333743 -0.402257 0.501936 -0.424077 -0.399989 -0.460529 -0.121303 0.228385 0.214577 0.214070 0.213844 0.289327 0.261366 0.262402 0.300922 0.299502 0.00000 -8.74852651e-01 -3.79245111e-01 -1.13865253e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2237 -0.9639 -2.8942 3.7749 -50.8430 -57.3784 -77.0331 -3.6393 -15.2488 0.1507 10.9085 4.3731 -15.2816 -3.6393 -15.2488 0.1507 -59.9002 -25.5930 -47.5905 2.2260 -21.0126 -36.2910 -7.2679 -14.0286 -15.2761 -18.4955 -1838.4518 -367.2832 -390.0729 -149.2685 -287.1678 -128.7349 -75.1184 -141.3009 -113.4029 -388.9657 -527.2652 -127.6304 -37.4944 -49.6867 -71.5537 0 -473.8470886 5.141E-9 1.182E-4 8.1102199,3.2512834,-11.3615033,-2.7057301,-11.3370932,0.1120466 C01 [X(C8H9N3)] -0.8748527 -0.3792451 -1.1386525 @ 0.000062430 0.000060598 -0.000228545 -0.000165194 -0.000014086 0.000107270 -0.000079690 0.000002581 -0.000315545 -0.000036052 0.000122467 0.000073656 0.000179247 -0.000066849 -0.000053623 -0.000080998 -0.000070482 -0.000008814 0.000428040 0.000073529 -0.000102147 -0.000152721 -0.000025221 -0.000011609 0.000045330 -0.000048974 0.000008058 -0.000147614 -0.000167610 0.000318929 0.000092652 0.000026337 0.000244724 0.000054261 -0.000003951 0.000009703 0.000005379 -0.000002002 0.000009690 0.000010410 0.000000396 -0.000003969 0.000012810 -0.000000146 0.000014987 0.000028478 -0.000033845 0.000072482 -0.000023097 0.000099086 -0.000071668 -0.000000482 0.000001111 -0.000050525 -0.000087862 0.000174406 0.000054339 -0.000145325 -0.000127346 -0.000067395 138.1057 AuxInfo=1/0/N:8,9,5,6,11,10,7,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.1/rA:20NNN1C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s1;s4;s4;s2;s5s7;s6s7;s1;s3s10;s5;s6;s8;s9;s1;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000229344 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1057 0 1 AuxInfo=1/0/N:8,9,5,6,11,10,7,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.1/rA:20NNN1C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s1;s4;s4;s2;s5s7;s6s7;s1;s3s10;s5;s6;s8;s9;s1;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25125.inp" -scrdir="/scratch/" chk=000229344-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 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| 0.000343 0.000115 0.020320 0.004890 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.467988e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 535.5625301629 128 300 128 39 39 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 0 138.1057 AuxInfo=1/0/N:8,9,5,6,11,10,7,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.1/rA:20NNN1C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s1;s4;s4;s2;s5s7;s6s7;s1;s3s10;s5;s6;s8;s9;s1;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.696031 0.000000 3.548666 7.478243 0.000000 1.420784 4.276321 4.122957 0.000000 2.493611 3.751566 4.088725 1.419960 0.000000 2.451394 3.745315 5.321183 1.421549 2.436141 0.000000 4.294665 1.401529 6.254449 2.874796 2.467707 2.463101 0.000000 3.776818 2.459815 5.254140 2.461400 1.410780 2.811086 1.421445 0.000000 3.748535 2.459325 6.255799 2.463795 2.818057 1.406433 1.424781 2.437355 0.000000 1.452180 6.625594 2.692918 2.524122 2.979183 3.805456 5.250421 4.389471 4.986461 0.000000 2.491181 6.989290 1.193927 3.247533 3.383612 4.526848 5.679358 4.702806 5.578386 1.499408 0.000000 2.762564 4.615931 3.504305 2.193067 1.095147 3.440382 3.444437 2.158000 3.912437 2.670266 2.857500 0.000000 2.671590 4.622735 5.749270 2.183116 3.434554 1.097687 3.450424 3.908672 2.165734 4.122804 4.928097 4.357177 0.000000 4.658181 2.701929 5.606442 3.447195 2.168113 3.908049 2.183281 1.097071 3.436747 5.030677 5.184961 2.464951 5.005679 0.000000 4.617318 2.700876 7.216419 3.450419 3.915095 2.166917 2.187050 3.436737 1.097118 5.941717 6.556733 5.009486 2.480534 4.352103 0.000000 1.019846 6.207503 3.925770 2.087469 3.361168 2.624134 4.827479 4.536832 4.019126 2.115307 2.977764 3.728310 2.428155 5.489625 4.715454 0.000000 2.106069 6.481061 3.225232 2.764549 2.801732 4.120897 5.168357 4.145946 5.131906 1.106689 2.120933 2.267162 4.611759 4.632032 6.146008 2.976003 0.000000 2.095458 7.612209 3.201196 3.409361 4.035769 4.537670 6.223678 5.438383 5.819669 1.105361 2.112572 3.743590 4.634490 6.102279 6.700577 2.362633 1.773468 0.000000 6.283704 1.014731 7.726853 4.875081 4.083159 4.567609 2.109420 2.680106 3.380009 7.051731 7.314499 4.771251 5.516540 2.491441 3.712087 6.893745 6.797730 8.082338 0.000000 6.269701 1.014687 8.238206 4.874099 4.572870 4.076012 2.109878 3.379508 2.677647 7.328038 7.738313 5.509947 4.779921 3.712616 2.488285 6.657738 7.262019 8.268386 1.742242 0.000000 C8H9N3 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 0 138.1057 AuxInfo=1/0/N:8,9,5,6,11,10,7,4,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.2,7.3,8.3,9.1/rA:20NNN1C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s1;s4;s4;s2;s5s7;s6s7;s1;s3s10;s5;s6;s8;s9;s1;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 2.6368735 0.5638661 0.5010036 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= 3362 LenP2D= 12018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 5.15D-04 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -473.672527426595 -473.684251305193 -0.011723878598 -473.755367063440 -0.071115758247 -473.581785277536 0.173581785904 -473.836840310584 -0.255055033048 -473.846828429280 -0.009988118696 -473.847046459702 -0.000218030422 -473.847071389147 -0.000024929445 -473.847075269223 -0.000003880076 -473.847089524181 -0.000014254958 -473.847089579630 -0.000000055449 -473.847089604346 -0.000000024715 -473.847089703964 -0.000000099619 -473.847089720735 -0.000000016771 -473.847089721951 -0.000000001216 -473.847089722002 -0.000000000051 -473.847089722006 -0.000000000005 -473.847089722011 -0.000000000004 -473.847089722 18 4.713896827184e+02 -2.173604054086e+03 6.928047514830e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 402653184 MDV= 368498799 LenX= 368498799 LenY= 368481974 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= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164198. 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= 5.51D-15 1.59D-09 XBig12= 3.30D+02 1.24D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.51D-15 1.59D-09 XBig12= 8.93D+01 2.32D+00. 60 vectors produced by pass 2 Test12= 5.51D-15 1.59D-09 XBig12= 5.25D-01 7.63D-02. 60 vectors produced by pass 3 Test12= 5.51D-15 1.59D-09 XBig12= 2.86D-04 2.16D-03. 38 vectors produced by pass 4 Test12= 5.51D-15 1.59D-09 XBig12= 2.77D-08 1.92D-05. 5 vectors produced by pass 5 Test12= 5.51D-15 1.59D-09 XBig12= 2.65D-12 2.05D-07. 2 vectors produced by pass 6 Test12= 5.51D-15 1.59D-09 XBig12= 7.88D-16 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 285 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.131 -4.166 101.022 4.914 5.748 62.381 271.016 -11.379 213.947 12.748 12.552 111.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT532.300S Fri Jan 5 16:12:14 2018 -14.01921 -14.01628 -13.99843 -9.98294 -9.94735 -9.93968 -9.93710 -9.89892 -9.89759 -9.89681 -9.89490 -0.86644 -0.83372 -0.82958 -0.75247 -0.69069 -0.66926 -0.63510 -0.55900 -0.54316 -0.49276 -0.48528 -0.46830 -0.46055 -0.44200 -0.40824 -0.37971 -0.37546 -0.36621 -0.34399 -0.33650 -0.30889 -0.30160 -0.29564 -0.29297 -0.28766 -0.21904 -0.21760 -0.14670 -0.03210 -0.02411 -0.00894 0.00167 0.05687 0.06685 0.07220 0.09829 0.11071 0.11520 0.13346 0.13947 0.15809 0.15895 0.16574 0.17383 0.18502 0.19767 0.22985 0.23480 0.26118 0.28064 0.28658 0.29459 0.30911 0.31279 0.32132 0.33215 0.33808 0.35436 0.36594 0.36757 0.37804 0.38364 0.40417 0.41989 0.42284 0.43241 0.44259 0.45213 0.46311 0.47474 0.48100 0.50063 0.50783 0.52773 0.55472 0.58958 0.61472 0.63749 0.64064 0.65565 0.67398 0.68364 0.73116 0.76191 0.80120 0.80895 0.84848 0.90146 0.90748 0.91442 0.93736 0.94572 0.98129 1.01742 1.04697 1.06091 1.07163 1.15751 1.17289 1.19504 1.27536 1.30846 1.33310 1.40107 1.46601 1.54816 22.27631 22.43738 22.55133 22.57986 22.58564 22.63932 22.70996 22.78237 31.47930 31.49607 31.53580 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 N N N C C C C C C C C H H H H H H H H H -0.393890 -0.703362 -0.015831 0.468569 -0.333845 -0.402244 0.502065 -0.424119 -0.400003 -0.460534 -0.121316 0.228435 0.214596 0.214098 0.213851 0.289329 0.261372 0.262404 0.300924 0.299500 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C C C C C C -0.104561 -0.102938 -0.015831 0.468569 -0.105409 -0.187647 0.502065 -0.210021 -0.186152 0.063243 -0.121316 0.00000 1.00499470e+00 8.63453156e-01 -6.71158788e-01 1.53130556e+02 -4.16649384e+00 1.01022085e+02 4.91365532e+00 5.74808610e+00 6.23806172e+01 -10.3446 0.0004 0.0006 0.0009 4.6934 8.1589 43.0989 56.3011 126.6674 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 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