Gaussian 09 GINC-KIMIK2067 CBGUSER 000266207 EM64L-G09RevD.01 4-Mar-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 158.0938 0 1 AuxInfo=1/0/N:12,11,10,9,7,6,8,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,9.2,11.1,12.1/rA:23O1O1NNN2CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s3;s4;s1s3s4;s6;s7;s9;s10;s6;s6;s7;s7;s4;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18597.inp" -scrdir="/scratch/" chk=000266207.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 000266207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 4 4 6 6 6 7 7 7 9 9 10 10 11 11 12 12 8 5 5 6 8 7 8 17 9 13 14 10 15 16 11 18 12 19 20 21 22 23 1.218 1.1917 1.3518 1.5021 1.4675 1.4849 1.3892 1.0194 1.504 1.118 1.1149 1.5049 1.1156 1.1224 1.3301 1.093 1.3303 1.0923 1.0817 1.0814 1.0822 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 8 2 3 3 3 9 9 13 4 4 4 10 10 15 1 1 3 6 6 11 7 7 12 9 9 20 10 10 22 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 8 8 8 17 17 3 9 13 14 13 14 14 10 15 16 15 16 16 3 4 4 11 18 18 12 19 19 20 21 21 22 23 23 123.5019 120.3524 116.1054 119.3301 116.664 122.0003 118.8485 110.3924 108.8852 108.2327 109.6696 112.2605 107.295 111.4706 107.5854 109.6871 112.1042 109.3693 106.4786 118.8163 124.0839 117.0086 123.1507 114.3306 122.5117 122.9415 115.0029 122.0396 123.0218 124.0803 112.8977 122.9851 124.2357 112.7784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 5 5 5 8 8 8 5 5 6 6 8 8 8 17 17 17 7 7 17 17 3 3 13 13 14 14 4 4 15 15 16 16 6 6 18 18 7 7 19 19 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 2 2 9 13 14 9 13 14 1 4 1 4 10 15 16 10 15 16 1 3 1 3 11 18 11 18 11 18 12 19 12 19 12 19 20 21 20 21 22 23 22 23 1.8569 179.4553 93.2035 -146.3521 -30.0244 -84.4887 35.9557 152.2834 -175.8569 7.4725 1.9131 -174.7575 103.4692 -133.2439 -17.8121 -60.7524 62.5344 177.9663 10.4886 -173.0337 173.8377 -9.6847 -121.0732 59.8727 118.9536 -60.1005 -0.2198 -179.2739 140.477 -40.9542 19.803 -161.6282 -98.0568 80.512 -178.6154 1.5407 0.3625 -179.4814 178.2448 -1.4295 -0.225 -179.8994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4104 LenP2D= 14034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.12D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00231 0.00404 0.00702 0.00756 0.00773 0.00945 0.01664 0.01688 0.01851 0.02950 0.02984 0.03011 0.03014 0.03194 0.04918 0.05083 0.05151 0.06430 0.06538 0.09806 0.09859 0.13131 0.13183 0.15641 0.15973 0.15999 0.16001 0.16004 0.16012 0.16301 0.21542 0.21983 0.22076 0.22179 0.22252 0.24312 0.24997 0.25495 0.30707 0.31381 0.31578 0.31784 0.31941 0.32012 0.32199 0.32761 0.34077 0.34482 0.34568 0.35491 0.35760 0.35843 0.35891 0.36916 0.42646 0.44657 0.49279 0.55681 0.59462 0.61067 0.87773 0.99257 RFO step: Lambda=-1.20084205D-07. 1 2 3 0.00322303 0.00000530 0.00000000 0.00000206 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 2.38684 2.41354 2.64212 2.81425 2.75255 2.78726 2.58985 1.93665 2.87054 2.08391 2.08464 2.86563 2.09188 2.08943 2.56085 2.07574 2.56229 2.07771 2.07077 2.07244 2.06974 2.07411 2.15112 2.03679 2.09469 2.12988 2.09975 2.05337 2.01200 1.95582 1.85780 1.85891 1.92784 1.93648 1.92439 1.94939 1.91934 1.85629 1.92194 1.93437 1.88030 2.08325 2.20553 1.99441 2.16048 2.01493 2.10767 2.16611 2.01809 2.09893 2.11758 2.12354 2.04206 2.12229 2.12247 2.03840 0.01563 3.12042 1.63507 -2.53886 -0.48552 -1.46855 0.64070 2.69404 -3.12060 0.02047 -0.01455 3.12652 2.16338 -1.98045 0.05085 -0.95693 1.18243 -3.06946 0.00860 -3.13242 3.12945 -0.01158 -1.95826 1.19842 2.25670 -0.86981 0.11715 -3.00936 2.15997 -0.99250 0.02211 -3.13037 -2.05671 1.07400 -3.11964 0.02602 0.00611 -3.13142 3.11765 -0.01567 -0.01258 3.13728 -0.00010 -0.00008 -0.00010 -0.00004 0.00000 -0.00001 0.00004 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00004 0.00002 -0.00001 -0.00002 0.00003 -0.00009 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00020 0.00013 -0.00007 -0.00004 -0.00011 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 -0.00007 -0.00007 0.00014 -0.00003 0.00013 -0.00008 0.00003 -0.00001 -0.00009 0.00006 -0.00001 -0.00005 0.00010 0.00010 0.00005 0.00004 0.00001 -0.00010 -0.00011 -0.00001 0.00003 -0.00002 0.00000 0.00005 -0.00005 0.00003 -0.00002 -0.00001 -0.00006 -0.00007 0.00013 -0.00009 -0.00005 0.00015 0.00034 0.00032 -0.00116 -0.00124 -0.00114 -0.00114 -0.00121 -0.00111 0.00000 -0.00012 -0.00002 -0.00015 0.00090 0.00102 0.00094 0.00013 0.00026 0.00017 -0.00047 -0.00033 0.00028 0.00042 -0.00036 -0.00030 -0.00023 -0.00017 -0.00032 -0.00026 0.00186 0.00158 0.00171 0.00143 0.00191 0.00163 0.00009 0.00016 0.00003 0.00010 -0.00038 -0.00043 -0.00009 -0.00014 -0.00011 -0.00011 -0.00022 -0.00005 -0.00003 -0.00004 0.00006 -0.00007 0.00006 0.00001 0.00000 -0.00009 0.00007 0.00004 -0.00003 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00016 0.00008 0.00009 0.00000 -0.00012 0.00017 -0.00059 -0.00002 -0.00008 0.00029 -0.00006 0.00001 -0.00013 0.00005 0.00013 0.00006 0.00000 -0.00007 -0.00016 0.00010 -0.00013 0.00003 0.00017 -0.00013 -0.00004 0.00003 -0.00014 0.00011 0.00003 0.00006 -0.00009 0.00003 0.00009 -0.00012 0.00063 0.00115 -0.00140 -0.00153 -0.00158 -0.00193 -0.00207 -0.00212 -0.00098 -0.00126 -0.00049 -0.00077 0.00330 0.00342 0.00332 0.00054 0.00066 0.00056 -0.00175 -0.00145 0.00094 0.00124 0.00019 0.00016 0.00035 0.00031 0.00055 0.00052 0.00036 0.00029 0.00016 0.00009 0.00042 0.00035 -0.00004 0.00001 0.00000 0.00004 -0.00015 -0.00016 -0.00008 -0.00009 -0.00004 0.00009 -0.00009 -0.00013 -0.00007 -0.00015 0.00002 -0.00004 0.00006 0.00001 0.00000 -0.00011 0.00009 0.00008 -0.00003 0.00003 -0.00004 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 -0.00023 0.00001 0.00023 -0.00003 0.00000 0.00008 -0.00056 -0.00003 -0.00017 0.00035 -0.00007 -0.00004 -0.00003 0.00015 0.00018 0.00010 0.00001 -0.00018 -0.00027 0.00009 -0.00010 0.00001 0.00017 -0.00008 -0.00009 0.00006 -0.00016 0.00010 -0.00003 -0.00001 0.00004 -0.00006 0.00004 0.00003 0.00098 0.00147 -0.00256 -0.00277 -0.00272 -0.00307 -0.00328 -0.00323 -0.00098 -0.00138 -0.00051 -0.00091 0.00419 0.00444 0.00426 0.00067 0.00091 0.00074 -0.00221 -0.00178 0.00122 0.00166 -0.00016 -0.00014 0.00011 0.00014 0.00023 0.00026 0.00222 0.00187 0.00187 0.00153 0.00232 0.00197 0.00005 0.00017 0.00002 0.00014 -0.00053 -0.00059 -0.00017 -0.00023 2.38680 2.41363 2.64203 2.81412 2.75249 2.78711 2.58987 1.93660 2.87060 2.08393 2.08464 2.86551 2.09197 2.08950 2.56082 2.07577 2.56225 2.07771 2.07075 2.07240 2.06972 2.07407 2.15089 2.03680 2.09492 2.12985 2.09975 2.05345 2.01144 1.95579 1.85763 1.85926 1.92777 1.93644 1.92436 1.94955 1.91952 1.85639 1.92195 1.93419 1.88003 2.08334 2.20543 1.99442 2.16065 2.01486 2.10758 2.16617 2.01793 2.09903 2.11755 2.12353 2.04210 2.12222 2.12251 2.03843 0.01661 3.12189 1.63251 -2.54164 -0.48825 -1.47161 0.63742 2.69081 -3.12158 0.01909 -0.01506 3.12561 2.16757 -1.97601 0.05511 -0.95626 1.18334 -3.06872 0.00639 -3.13420 3.13067 -0.00992 -1.95842 1.19828 2.25681 -0.86967 0.11738 -3.00910 2.16219 -0.99063 0.02398 -3.12884 -2.05439 1.07597 -3.11958 0.02619 0.00613 -3.13128 3.11712 -0.01627 -0.01275 3.13706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000025 0.009428 0.003222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.182137e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 4 4 6 6 6 7 7 7 9 9 10 10 11 11 12 12 8 5 5 6 8 7 8 17 9 13 14 10 15 16 11 18 12 19 20 21 22 23 1.2631 1.2772 1.3982 1.4892 1.4566 1.475 1.3705 1.0248 1.519 1.1028 1.1031 1.5164 1.107 1.1057 1.3551 1.0984 1.3559 1.0995 1.0958 1.0967 1.0953 1.0976 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 7 7 8 2 3 3 3 9 9 13 4 4 4 10 10 15 1 1 3 6 6 11 7 7 12 9 9 20 10 10 22 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 8 8 8 17 17 3 9 13 14 13 14 14 10 15 16 15 16 16 3 4 4 11 18 18 12 19 19 20 21 21 22 23 23 123.25 116.6995 120.0171 122.0331 120.3069 117.6493 115.2789 112.06 106.4442 106.5078 110.4571 110.952 110.2594 111.6921 109.9701 106.3577 110.119 110.8314 107.7333 119.3616 126.3674 114.271 123.7863 115.4473 120.7607 124.109 115.6279 120.2601 121.3284 121.67 117.0012 121.598 121.6088 116.7916 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 8 5 5 5 8 8 8 5 5 6 6 8 8 8 17 17 17 7 7 17 17 3 3 13 13 14 14 4 4 15 15 16 16 6 6 18 18 7 7 19 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 2 2 9 13 14 9 13 14 1 4 1 4 10 15 16 10 15 16 1 3 1 3 11 18 11 18 11 18 12 19 12 19 12 19 20 21 20 21 22 23 22 0.8955 178.7868 93.6828 -145.4661 -27.8185 -84.1414 36.7096 154.3573 -178.797 1.1731 -0.8336 179.1365 123.9525 -113.4716 2.9133 -54.8279 67.748 -175.867 0.4929 -179.4747 179.3042 -0.6634 -112.2 68.6642 129.2992 -49.8367 6.7121 -172.4237 123.7574 -56.8663 1.2667 -179.357 -117.8408 61.5355 -178.742 1.4906 0.35 -179.4174 178.628 -0.898 -0.721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:12,11,10,9,7,6,8,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,9.2,11.1,12.1/rA:23O1O1NNN2CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s3;s4;s1s3s4;s6;s7;s9;s10;s6;s6;s7;s7;s4;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.503240 0.000000 2.315204 2.191339 0.000000 2.304348 3.977430 2.436230 0.000000 3.532396 1.191655 1.351820 2.786805 0.000000 2.730417 2.764052 1.502118 3.780296 2.515037 0.000000 2.821470 5.450759 3.806666 1.484896 4.259145 5.000815 0.000000 1.217998 3.529395 1.467505 1.389239 2.446607 2.519896 2.481101 0.000000 3.241729 3.481182 2.468395 4.495462 3.334925 1.504044 5.559620 3.241369 0.000000 3.744605 6.029204 4.590145 2.470908 4.883177 5.795030 1.504876 3.405312 6.031003 0.000000 4.571749 3.841777 3.525663 5.684753 4.068770 2.493884 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2.640425 2.166668 6.196155 3.297772 7.448463 0.000000 3.828920 2.365713 2.090066 4.439964 2.626698 1.103146 5.812400 3.394457 2.173197 6.788642 2.671794 7.960546 1.809832 0.000000 3.596246 5.838961 4.361511 2.125119 4.587813 5.645149 1.106975 3.170372 6.467724 2.163271 7.653254 2.658952 5.578950 6.314644 0.000000 2.414415 5.888625 3.957810 2.077641 4.631920 4.987576 1.105677 2.515925 5.515755 2.171308 6.775247 3.246637 4.815327 5.886019 1.787041 0.000000 3.230947 3.398185 2.480661 1.024828 2.171769 3.967490 2.179754 2.057200 4.733367 2.801386 5.673449 3.685956 4.380641 4.450995 2.604965 3.014462 0.000000 3.006227 4.323960 2.897717 4.405365 3.965119 2.224382 5.362213 3.234625 1.098433 5.991372 2.136727 7.333012 2.525226 3.124323 6.259613 5.055186 4.839485 0.000000 4.050595 5.975361 4.657825 2.795151 4.822288 5.851991 2.225008 3.638108 5.950213 1.099476 6.907989 2.133032 6.134418 6.690822 3.123087 2.600608 3.120806 5.486918 0.000000 5.388589 4.680302 4.434713 6.317425 4.957907 3.536067 7.462233 5.301349 2.140421 7.891822 1.095806 9.161603 4.206583 3.763441 8.362073 7.348180 6.433522 2.486715 7.264845 0.000000 5.370774 3.385341 3.770562 6.000757 4.026029 2.795245 7.349913 5.015571 2.144690 7.968249 1.096688 9.178401 3.639877 2.474716 8.081491 7.405138 5.932584 3.120539 7.549164 1.869421 0.000000 6.191642 7.644925 6.669748 4.478449 6.518192 8.025077 3.538047 5.673629 8.303854 2.143434 9.223586 1.095261 8.300933 8.743773 3.751973 4.169855 4.503077 7.931011 2.483916 9.621402 9.752379 0.000000 5.709767 7.322516 6.251983 3.899524 6.134536 7.652468 2.800017 5.181333 8.254413 2.145492 9.304332 1.097573 7.778763 8.302910 2.458160 3.546015 3.968385 7.985806 3.118862 9.882245 9.746001 1.867612 0.000000 1.6882972 0.4263353 0.3878127 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= 137 138 138 138 138 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4086 LenP2D= 13970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.00D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -586.865290489802 -586.562486663807 0.302803825995 -586.999970446089 -0.437483782282 -587.171925240466 -0.171954794377 -587.174755464336 -0.002830223870 -587.183291608512 -0.008536144175 -587.184674149971 -0.001382541460 -587.184770179381 -0.000096029409 -587.184778400330 -0.000008220950 -587.184833878936 -0.000055478605 -587.184833417452 0.000000461484 -587.184834014405 -0.000000596953 -587.184834071780 -0.000000057375 -587.184834090087 -0.000000018307 -587.184834095352 -0.000000005265 -587.184834095610 -0.000000000257 -587.184834095630 -0.000000000020 -587.184834095636 -0.000000000007 -587.184834096 18 5.851236635282e+02 -2.731321480539e+03 8.791180840627e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.09718776e-01 1.29705347e-01 2.40184728e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000492752 0.052199389 -0.033271584 -0.112453133 -0.040690909 0.028620745 -0.003383126 0.031450784 -0.030193902 -0.003405888 0.011183934 -0.000790346 0.124209814 0.012656762 -0.006817060 -0.004128091 -0.005891343 -0.012530801 -0.003018192 -0.003587165 -0.014921144 0.005450537 -0.058122051 0.032351146 0.015955642 -0.003694567 -0.010158030 -0.016182939 -0.001574971 -0.007519059 -0.019755780 0.006783689 0.013071998 0.022487921 0.001043727 0.012829327 0.003210185 -0.004385478 0.009007225 0.005795777 0.003597132 0.004437730 -0.000686576 0.005610422 0.003893219 -0.005574598 -0.009018373 0.006583909 -0.007949278 -0.003022626 0.000366314 0.000557052 0.003995504 0.001213092 -0.001256841 0.003301673 0.003317458 0.001363554 0.010245096 0.005357449 -0.004672979 -0.010730200 -0.003992772 0.000284543 0.005862657 0.009280802 0.003645147 -0.007213085 -0.010135717 0.124209814 0.025420014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -587.207451342390 -587.207498573939 -0.000047231549 -587.207497679670 0.000000894270 -587.207498813395 -0.000001133725 -587.207498879540 -0.000000066145 -587.207498924749 -0.000000045209 -587.207498930178 -0.000000005429 -587.207498930923 -0.000000000745 -587.207498930950 -0.000000000026 -587.207498930947 0.000000000003 -587.207498931 10 5.845227500807e+02 -2.717098404754e+03 8.724074490907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805118 -18.759725 -14.134258 -14.089271 -14.043399 -10.051339 -9.952893 -9.951988 -9.922945 -9.919328 -9.910771 -9.906477 -1.067785 -0.986287 -0.893469 -0.862546 -0.739512 -0.724053 -0.670754 -0.656683 -0.607629 -0.546865 -0.533559 -0.519256 -0.488885 -0.469401 -0.448095 -0.443263 -0.422656 -0.413363 -0.409539 -0.389155 -0.378226 -0.372888 -0.358885 -0.350491 -0.345583 -0.326979 -0.322840 -0.260679 -0.255249 -0.249225 -0.239214 -0.232085 -0.207001 -0.124339 -0.046334 -0.040250 -0.011220 0.070544 0.082677 0.091407 0.099307 0.105707 0.108097 0.111697 0.118275 0.122734 0.142171 0.143889 0.156796 0.157725 0.168018 0.193682 0.203825 0.207987 0.215572 0.236795 0.250479 0.260518 0.271792 0.275227 0.285344 0.296620 0.300872 0.311915 0.321156 0.333866 0.338474 0.342438 0.354696 0.363875 0.377597 0.394593 0.407479 0.420461 0.444906 0.448746 0.462232 0.485730 0.501639 0.519567 0.539788 0.553884 0.561436 0.576009 0.584525 0.602250 0.641916 0.669676 0.696776 0.720037 0.730865 0.752166 0.790153 0.798909 0.839957 0.862235 0.887389 0.901270 0.912507 0.932548 0.960558 1.012820 1.028455 1.052360 1.075629 1.092127 1.109413 1.128555 1.163746 1.172318 1.230663 1.283168 1.309326 1.325274 1.409039 1.450032 1.666141 1.673268 22.326994 22.378041 22.386725 22.569655 22.573700 22.665895 22.675026 31.292553 31.440393 31.470645 41.482997 41.531720 29.116744 29.117595 22.048951 22.043947 22.045310 15.959404 15.957429 15.958230 15.957109 15.957268 15.957072 15.956924 2.467050 2.415232 2.388934 2.030850 1.558352 1.662416 1.923004 1.736364 1.809019 1.571166 1.438945 1.312164 1.489214 2.031839 1.362710 1.414920 1.342280 1.255906 1.335629 1.455594 2.058136 1.616243 1.813582 1.541068 1.418875 1.216758 1.216421 1.886577 1.608818 1.588522 1.955515 1.771001 2.492288 2.509237 1.426809 1.391674 2.340004 1.902788 2.340651 1.795684 1.388716 1.257782 1.256327 1.330428 1.333989 1.313494 1.537927 1.617629 1.454092 1.409590 1.477455 1.675649 0.942975 1.682551 0.916813 1.534918 1.281650 1.583694 1.836967 1.428441 1.674421 1.499010 1.312422 1.795667 1.427176 1.780286 1.832278 2.068562 1.850836 2.155390 1.820959 1.773424 1.608304 2.439419 1.844247 2.192697 2.294616 2.880092 2.320924 2.343396 1.808385 2.940302 2.476328 2.486304 2.317127 2.330765 2.162949 2.153074 2.495529 2.551150 2.388079 2.683213 2.773030 2.641009 2.724437 2.942009 3.019039 2.832559 2.815707 2.817107 2.713893 2.758101 2.769476 2.793622 2.693631 2.675814 2.773489 2.929736 2.668375 2.667111 3.390119 2.854088 2.992810 2.964080 3.417249 3.752404 5.133749 4.972478 57.399337 57.396717 57.397099 57.395785 57.395979 57.394549 57.394978 80.086037 80.064503 80.075115 105.845047 105.845283 5.845227500807D+02 PT1130.400S Sun Mar 4 06:47:41 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N C C C C C C C H H H H H H H H H H H -0.233459 -0.200072 -0.161999 -0.377368 0.027856 -0.478089 -0.440035 0.331359 -0.013822 -0.026230 -0.569646 -0.584724 0.258828 0.240022 0.229653 0.262911 0.329188 0.258106 0.243740 0.223185 0.229612 0.225762 0.225222 0.00000 -10.05134 -9.95289 -9.95199 -9.92294 -9.91933 -9.91077 -9.90648 -1.06778 -0.98629 -0.89347 -0.86255 -0.73951 -0.72405 -0.67075 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13252 0.85919 0.97390 0.85593 1.29642 1.03936 1.04419 0.44641 0.30144 0.32187 1.13273 0.85887 0.99146 0.93012 1.05544 1.12602 1.11242 0.26126 0.38245 0.39079 1.15946 0.83069 0.85059 0.72060 0.97274 1.00444 1.02567 0.15505 0.20388 0.23390 1.15912 0.83121 0.82367 0.70154 0.94704 1.07841 1.09813 0.09254 0.29899 0.34080 1.16042 0.82969 0.95457 0.84238 1.06675 0.81716 0.82079 0.12670 0.16262 0.18145 1.17428 0.81424 0.73618 0.68422 0.80430 0.91840 0.93359 0.09936 0.11661 0.18271 1.17429 0.81426 0.73398 0.66892 0.78579 0.94772 0.91912 0.06806 0.20038 0.11633 1.17448 0.81447 0.79814 0.10130 0.84524 0.83090 0.82358 0.06230 0.09199 0.10983 1.17449 0.81422 0.76374 0.43669 0.88038 0.88308 0.80854 0.08989 0.05655 0.11063 1.17450 0.81420 0.76400 0.43801 0.89050 0.83188 0.84722 0.04787 0.15749 0.07268 1.17448 0.81429 0.75908 0.58895 0.86912 0.92931 0.80224 0.15826 0.23553 0.21231 1.17447 0.81431 0.75762 0.58656 0.88964 0.83395 0.88056 0.13779 0.23912 0.24510 0.50483 0.23472 0.50552 0.25198 0.51224 0.26025 0.50400 0.23742 0.48053 0.17734 0.51259 0.23823 0.51325 0.24860 0.51217 0.26787 0.51125 0.26132 0.51206 0.26418 0.51191 0.26974 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N C C C C C C C H H H H H H H H H H H -0.271234 -0.241563 -0.157002 -0.371445 0.037457 -0.463879 -0.428837 0.347766 -0.018207 -0.038349 -0.543569 -0.559135 0.260453 0.242505 0.227507 0.258579 0.342128 0.249173 0.238150 0.219954 0.227431 0.223763 0.218354 0.00000 6.26176910e-01 9.34935901e-02 8.47139415e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5916 0.2376 0.2153 1.6236 -61.1403 -75.4839 -74.9638 -6.2830 3.6732 8.1536 9.3890 -4.9545 -4.4345 -6.2830 3.6732 8.1536 9.3660 -8.2716 -1.7133 2.1342 -8.0503 5.8902 3.0194 -5.9232 -1.1982 -6.2249 -2879.4137 -496.3544 -399.4395 -24.0750 -53.9471 4.5566 78.5876 -41.0554 69.3540 -601.4860 -542.2819 -159.8545 69.4973 -19.5671 16.0306 0 -587.2074989 8.128E-9 3.668E-5 6.9805278,-3.6835798,-3.296948,-4.6712915,2.7309491,6.0620225 C01 [X(C7H11N3O2)] 0.6261769 0.0934936 0.0847139 @ 0.000029648 -0.000069201 0.000071498 0.000054095 0.000032175 -0.000073330 -0.000006122 -0.000029048 0.000028536 0.000018889 0.000048601 0.000092542 -0.000056357 0.000046669 0.000018960 0.000050641 -0.000054559 0.000055472 -0.000050841 -0.000024348 0.000038770 -0.000072589 0.000033234 -0.000135388 -0.000054116 -0.000012139 0.000033183 0.000044089 -0.000000653 0.000006488 0.000025757 0.000007589 -0.000024570 -0.000034748 0.000008811 -0.000028991 0.000002823 -0.000002121 -0.000005569 -0.000013209 0.000007784 -0.000025153 0.000009825 -0.000007367 -0.000014509 0.000020212 0.000009435 -0.000007246 0.000030825 -0.000005529 -0.000045606 0.000009659 0.000003126 -0.000004524 -0.000017409 -0.000003659 -0.000010343 -0.000009187 -0.000005902 0.000001393 -0.000001183 0.000012880 0.000007198 0.000011335 -0.000002008 0.000000638 0.000007963 0.000006228 0.000020548 158.0938 AuxInfo=1/0/N:12,11,10,9,7,6,8,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,9.2,11.1,12.1/rA:23O1O1NNN2CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s3;s4;s1s3s4;s6;s7;s9;s10;s6;s6;s7;s7;s4;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000266207 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:12,11,10,9,7,6,8,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,9.2,11.1,12.1/rA:23O1O1NNN2CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s3;s4;s1s3s4;s6;s7;s9;s10;s6;s6;s7;s7;s4;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5412.inp" -scrdir="/scratch/" chk=000266207-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 000266207 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000048 0.044578 0.019521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.670069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.9606946954 142 332 142 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:12,11,10,9,7,6,8,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,9.2,11.1,12.1/rA:23O1O1NNN2CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s3;s4;s1s3s4;s6;s7;s9;s10;s6;s6;s7;s7;s4;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.606434 0.000000 2.349704 2.260779 0.000000 2.350830 3.925150 2.375082 0.000000 3.582386 1.277189 1.398152 2.648262 0.000000 2.827250 2.761629 1.489237 3.753700 2.540855 0.000000 2.911144 5.391213 3.770694 1.474952 4.114405 5.035688 0.000000 1.263059 3.575151 1.456589 1.370489 2.430340 2.551432 2.489592 0.000000 3.386370 3.493780 2.494898 4.484232 3.398353 1.519026 5.659635 3.314430 0.000000 4.052009 6.033820 4.700461 2.475568 4.811351 6.005062 1.516424 3.576939 6.365345 0.000000 4.728718 3.736710 3.516830 5.592034 4.047020 2.536395 6.833002 4.538089 1.355143 7.406960 0.000000 5.330146 6.984068 5.875717 3.579374 5.798149 7.246669 2.538514 4.811026 7.668205 1.355907 8.671828 0.000000 2.488057 3.707938 2.088947 3.957266 3.334358 1.102759 5.053039 2.640425 2.166667 6.196155 3.297772 7.448463 0.000000 3.828920 2.365713 2.090067 4.439964 2.626698 1.103147 5.812401 3.394457 2.173198 6.788642 2.671794 7.960546 1.809832 0.000000 3.596247 5.838961 4.361511 2.125119 4.587813 5.645149 1.106975 3.170372 6.467724 2.163271 7.653255 2.658952 5.578950 6.314644 0.000000 2.414415 5.888626 3.957810 2.077641 4.631921 4.987576 1.105678 2.515925 5.515755 2.171308 6.775248 3.246637 4.815327 5.886020 1.787042 0.000000 3.230947 3.398186 2.480661 1.024828 2.171769 3.967490 2.179754 2.057200 4.733367 2.801385 5.673449 3.685955 4.380640 4.450995 2.604965 3.014462 0.000000 3.006227 4.323961 2.897717 4.405366 3.965119 2.224383 5.362214 3.234626 1.098433 5.991372 2.136727 7.333013 2.525227 3.124323 6.259614 5.055187 4.839485 0.000000 4.050595 5.975361 4.657824 2.795150 4.822288 5.851991 2.225008 3.638108 5.950213 1.099476 6.907990 2.133032 6.134418 6.690822 3.123087 2.600609 3.120806 5.486919 0.000000 5.388589 4.680302 4.434713 6.317425 4.957907 3.536067 7.462234 5.301349 2.140422 7.891823 1.095806 9.161604 4.206583 3.763441 8.362073 7.348181 6.433522 2.486716 7.264845 0.000000 5.370774 3.385340 3.770562 6.000757 4.026029 2.795245 7.349913 5.015571 2.144690 7.968249 1.096688 9.178401 3.639877 2.474715 8.081491 7.405138 5.932584 3.120539 7.549163 1.869421 0.000000 6.191642 7.644925 6.669747 4.478448 6.518192 8.025076 3.538047 5.673629 8.303854 2.143433 9.223586 1.095261 8.300933 8.743773 3.751973 4.169855 4.503076 7.931011 2.483916 9.621402 9.752378 0.000000 5.709767 7.322515 6.251982 3.899523 6.134535 7.652467 2.800017 5.181333 8.254413 2.145491 9.304332 1.097572 7.778762 8.302909 2.458160 3.546014 3.968384 7.985806 3.118861 9.882245 9.746001 1.867612 0.000000 C7H11N3O2 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 0 158.0938 AuxInfo=1/0/N:12,11,10,9,7,6,8,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,7.3,9.2,11.1,12.1/rA:23O1O1NNN2CCC3C3C3C3C3HHHHHHHHHHH/rB:;;;s2s3;s3;s4;s1s3s4;s6;s7;s9;s10;s6;s6;s7;s7;s4;s9;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6882974 0.4263353 0.3878127 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4086 LenP2D= 13970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.00D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 138 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -586.871662584258 -586.898629434897 -0.026966850639 -586.991775756922 -0.093146322024 -586.231335236102 0.760440520819 -587.151101630664 -0.919766394562 -587.131844917270 0.019256713394 -587.161529596964 -0.029684679694 -587.205380388369 -0.043850791405 -587.207110811669 -0.001730423299 -587.207445661280 -0.000334849611 -587.207455945917 -0.000010284637 -587.207493449533 -0.000037503616 -587.207491195669 0.000002253864 -587.207493818096 -0.000002622427 -587.207493819549 -0.000000001453 -587.207493897144 -0.000000077595 -587.207493909663 -0.000000012519 -587.207493910041 -0.000000000378 -587.207493910077 -0.000000000036 -587.207493910086 -0.000000000009 -587.207493910 20 5.845227200187e+02 -2.717098164688e+03 8.724072560638e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015715. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.06D-15 1.39D-09 XBig12= 2.72D+02 7.68D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 1.82D+02 2.72D+00. 69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 5.42D-01 7.78D-02. 69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 2.35D-04 1.70D-03. 43 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 2.72D-08 2.39D-05. 6 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 4.08D-12 2.68D-07. 2 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 6.17D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.808 -1.504 98.437 6.526 3.171 75.270 239.604 14.216 244.004 19.103 22.982 119.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT692.800S Sun Mar 4 06:50:50 2018 -18.80512 -18.75973 -14.13427 -14.08928 -14.04340 -10.05134 -9.95290 -9.95199 -9.92294 -9.91933 -9.91077 -9.90648 -1.06779 -0.98629 -0.89347 -0.86255 -0.73952 -0.72405 -0.67076 -0.65668 -0.60763 -0.54687 -0.53356 -0.51926 -0.48889 -0.46940 -0.44810 -0.44326 -0.42266 -0.41336 -0.40954 -0.38916 -0.37823 -0.37289 -0.35889 -0.35049 -0.34558 -0.32698 -0.32284 -0.26068 -0.25525 -0.24923 -0.23922 -0.23209 -0.20701 -0.12434 -0.04633 -0.04025 -0.01122 0.07054 0.08267 0.09140 0.09930 0.10570 0.10810 0.11169 0.11827 0.12273 0.14216 0.14388 0.15679 0.15773 0.16802 0.19368 0.20382 0.20799 0.21557 0.23678 0.25050 0.26050 0.27179 0.27524 0.28531 0.29661 0.30086 0.31192 0.32114 0.33385 0.33846 0.34242 0.35469 0.36387 0.37761 0.39457 0.40749 0.42046 0.44494 0.44874 0.46223 0.48572 0.50166 0.51956 0.53977 0.55388 0.56144 0.57600 0.58451 0.60226 0.64192 0.66969 0.69678 0.72002 0.73088 0.75214 0.79015 0.79889 0.83996 0.86223 0.88739 0.90126 0.91251 0.93253 0.96057 1.01282 1.02844 1.05235 1.07562 1.09213 1.10941 1.12855 1.16374 1.17231 1.23068 1.28316 1.30932 1.32527 1.40905 1.45000 1.66615 1.67326 22.32699 22.37804 22.38672 22.56965 22.57370 22.66589 22.67502 31.29255 31.44039 31.47065 41.48299 41.53172 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N C C C C C C C H H H H H H H H H H H -0.271246 -0.241555 -0.157030 -0.371471 0.037446 -0.463857 -0.428922 0.347839 -0.018162 -0.038280 -0.543539 -0.559171 0.260445 0.242475 0.227513 0.258607 0.342144 0.249130 0.238148 0.219943 0.227427 0.223772 0.218345 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.271246 -0.241555 -0.157030 -0.029327 0.037446 0.039063 0.057197 0.347839 0.230968 0.199868 -0.096169 -0.117055 0.00000 -6.26697224e-01 -6.01211256e-02 1.08011767e-01 1.50808060e+02 -1.50441263e+00 9.84374223e+01 6.52623811e+00 3.17144934e+00 7.52697547e+01 -7.4196 -3.8185 -0.0010 -0.0009 -0.0008 2.8436 29.8862 34.6384 56.1252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5198 34.5292 56.1063 70.8697 87.0412 97.9983 152.0277 196.7976 256.3018 266.7545 299.8424 337.2108 359.1944 414.7504 449.4705 455.0367 502.7604 641.2570 663.3631 703.7337 714.3464 727.3568 818.2091 861.4810 902.6823 926.8863 958.1178 962.4272 981.1259 998.7976 1006.1527 1011.2258 1028.1913 1141.2920 1147.0816 1169.0394 1235.5981 1253.2084 1283.3283 1283.6245 1303.1662 1333.5802 1341.2239 1368.9428 1421.8127 1429.1301 1436.0299 1469.2634 1493.5208 1653.5652 1658.4283 1660.1454 2991.8336 3033.4357 3055.4620 3089.7140 3092.9243 3099.0857 3109.8255 3123.9975 3201.5760 3203.6285 3502.5753 4.2888 3.6620 3.6765 4.4397 4.2102 2.2292 3.5579 3.8977 4.4785 5.0049 4.1136 3.6383 2.6571 2.0351 3.1148 6.5712 2.2187 1.7412 2.1491 3.4328 1.4887 3.7449 3.2182 2.5420 1.5699 1.9954 1.3273 1.3349 1.9510 2.5310 1.3156 1.2031 2.9533 2.3459 2.4771 2.5314 2.4543 1.3204 1.2329 1.2238 1.3434 1.2463 1.3149 8.4833 1.1403 1.1954 1.1476 1.0878 1.9312 7.8861 4.6687 5.1398 1.0610 1.0573 1.1004 1.0604 1.0613 1.1014 1.0951 1.0971 1.1142 1.1150 1.0776 0.0022 0.0026 0.0068 0.0131 0.0188 0.0126 0.0485 0.0889 0.1733 0.2098 0.2179 0.2438 0.2020 0.2063 0.3708 0.8017 0.3304 0.4219 0.5572 1.0017 0.4476 1.1673 1.2694 1.1115 0.7537 1.0100 0.7179 0.7285 1.1065 1.4876 0.7847 0.7248 1.8395 1.8003 1.9204 2.0383 2.2077 1.2218 1.1963 1.1880 1.3442 1.3059 1.3936 9.3666 1.3581 1.4385 1.3943 1.3836 2.5381 12.7044 7.5656 8.3462 5.5956 5.7324 6.0528 5.9643 5.9820 6.2327 6.2402 6.3084 6.7290 6.7422 7.7888 0.1610 0.4800 0.7679 1.6492 6.2370 0.0900 3.2473 5.5294 0.3820 22.1793 7.6073 4.4613 4.1104 11.8651 0.9154 2.0931 2.2001 11.4864 56.5940 7.3564 121.6128 8.5234 9.6185 137.4701 18.2932 9.2736 73.5789 88.7495 14.4408 86.9412 33.8343 31.0101 12.0968 19.2058 29.9368 2.4237 17.9030 95.8936 1.1331 1.5553 41.4856 4.6703 16.9064 151.4591 17.6247 24.8419 18.4690 27.8263 410.6855 167.7698 5.4000 102.2452 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