Gaussian 09 GINC-KIMIK2063 CBGUSER 000201251 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.11519999999996 0 1 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2/rA:23OON2N2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s2s6;s1s3s6;s6;s7;s9;s10s11;s1s4s5;s2;s9;s10;s11;s12;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10039.inp" -scrdir="/scratch/" chk=000201251.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 000201251 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 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 14 14 14 8 13 7 14 4 8 13 13 22 23 7 8 9 10 11 15 12 16 12 17 18 19 20 21 1.4388 1.4062 1.365 1.4489 1.3591 1.3316 1.3567 1.3849 1.0181 1.0153 1.4069 1.444 1.4179 1.4208 1.3851 1.0927 1.3826 1.0894 1.4102 1.0878 1.0914 1.0954 1.0951 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 7 4 3 13 13 22 7 7 8 2 2 6 1 1 3 6 6 11 7 7 12 9 9 12 10 10 11 1 1 4 2 2 2 19 19 20 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 8 13 22 23 23 8 9 9 6 10 10 3 6 6 11 15 15 12 16 16 12 17 17 11 18 18 4 5 5 19 20 21 20 21 21 102.9264 120.4401 109.9074 107.7077 115.0111 115.5419 113.512 124.7298 118.2392 117.031 128.8129 110.523 120.6639 109.1451 116.0685 134.7241 121.0974 118.5904 120.3119 119.5783 118.4699 121.951 119.9207 120.4222 119.657 120.4904 120.0335 119.4758 110.3084 116.6438 132.7127 110.1805 110.4973 101.4149 112.4799 110.933 110.8059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 13 13 8 8 14 14 7 7 7 8 4 4 3 3 22 22 23 23 8 8 9 9 7 7 9 9 7 7 8 8 2 2 6 6 6 6 15 15 7 7 16 16 9 9 17 17 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 7 7 14 14 14 4 8 8 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 6 4 5 6 10 19 20 21 13 1 6 1 5 1 4 1 4 2 10 2 10 1 3 1 3 11 15 11 15 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 18 -0.5199 -178.0758 0.7135 -173.4899 -4.7513 175.3825 65.9349 -58.9759 -176.5143 0.3073 0.1497 177.0592 -0.6574 172.2855 -163.0066 24.4 -27.7022 159.7044 -1.0511 178.8033 178.9491 -1.1966 -77.8114 105.439 102.1884 -74.5612 0.8547 -178.9525 -179.1451 1.0477 -179.3925 0.2908 0.7287 -179.588 -0.0374 -179.8831 179.7665 -0.0792 0.1151 179.8872 -179.5568 0.2154 -0.4585 179.7681 179.3884 -0.3851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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= 5253 NPrTT= 27349 LenC2= 4898 LenP2D= 16986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.02D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00571 0.01178 0.01354 0.01815 0.01855 0.01948 0.01978 0.02010 0.02037 0.02079 0.02104 0.02123 0.02176 0.02210 0.02262 0.04130 0.04207 0.10134 0.10628 0.15501 0.15897 0.15996 0.15999 0.16002 0.16025 0.16060 0.16196 0.16960 0.21895 0.22068 0.22806 0.24191 0.24536 0.25005 0.25087 0.26796 0.27112 0.33878 0.34159 0.34325 0.34522 0.34678 0.34865 0.35028 0.35201 0.38070 0.38746 0.39473 0.40076 0.40352 0.42862 0.43868 0.44639 0.44939 0.46780 0.46946 0.49337 0.50097 0.51618 0.56448 0.60374 0.76312 RFO step: Lambda=-1.00517556D-06. 1 2 3 0.00295868 0.00000832 0.00000000 0.00007886 0.00007863 0.00007863 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.73478 2.66127 2.65087 2.78821 2.72821 2.51638 2.53443 2.58242 1.91976 1.91882 2.70204 2.76293 2.69727 2.67798 2.65508 2.06855 2.65833 2.06753 2.67828 2.06819 2.06993 2.08270 2.08946 2.08161 1.77716 2.08635 1.88753 1.84090 2.06680 2.10672 2.10138 2.18183 2.06543 2.03501 2.19779 1.99485 2.09052 1.93747 2.09055 2.24712 2.11973 2.05531 2.10785 2.10775 2.05293 2.12204 2.08563 2.09398 2.10341 2.09450 2.08804 2.10046 1.98172 2.05284 2.24841 1.92890 1.94092 1.83647 1.91866 1.91991 1.91756 0.00005 -3.01723 0.00245 -3.11917 -0.68965 2.45897 1.66579 -0.47025 -2.54554 0.00367 -0.00227 3.00088 -0.00381 3.11507 -3.13936 0.02573 -0.13521 3.02988 -0.11999 3.01423 3.06927 -0.07969 -0.68995 2.60061 2.40472 -0.58790 0.04778 -3.11929 -3.05015 0.06596 -3.09647 0.01291 0.05168 -3.12213 0.01356 3.13547 -3.10180 0.02011 0.01079 3.13140 -3.09729 0.02332 -0.04339 3.11934 3.11799 -0.00246 -0.00005 0.00007 -0.00006 0.00010 0.00005 -0.00002 0.00003 -0.00015 -0.00002 0.00003 0.00002 0.00003 0.00011 0.00016 0.00003 0.00002 0.00004 0.00001 0.00014 0.00003 0.00002 0.00002 0.00005 -0.00001 -0.00005 0.00013 -0.00011 0.00006 0.00005 -0.00005 0.00002 -0.00006 0.00006 0.00000 0.00001 0.00007 -0.00008 0.00013 -0.00022 0.00008 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00003 -0.00004 -0.00004 -0.00007 0.00011 0.00011 -0.00002 0.00000 -0.00001 -0.00005 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00007 -0.00004 0.00003 -0.00002 0.00002 0.00002 -0.00002 -0.00007 -0.00001 0.00001 -0.00013 -0.00014 0.00002 0.00000 -0.00002 -0.00005 0.00000 -0.00004 -0.00003 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00039 0.00006 -0.00048 -0.00032 0.00026 -0.00037 0.00023 0.00014 -0.00008 -0.00019 -0.00048 -0.00040 -0.00015 0.00012 -0.00028 -0.00008 -0.00027 -0.00015 -0.00023 -0.00011 -0.00006 -0.00023 -0.00019 -0.00003 0.00030 0.00005 0.00014 -0.00012 -0.00015 -0.00032 -0.00008 0.00003 0.00000 -0.00005 0.00033 -0.00047 0.00014 -0.00003 -0.00081 0.00079 -0.00010 0.00031 -0.00021 -0.00026 0.00032 -0.00007 0.00010 -0.00003 -0.00007 0.00007 0.00007 -0.00014 -0.00028 -0.00027 0.00055 0.00001 -0.00012 -0.00024 0.00039 -0.00006 -0.00002 0.00024 0.00059 0.00009 -0.00027 -0.00063 -0.00009 0.00064 0.00021 0.00044 0.00051 -0.00047 -0.00102 -0.00037 0.00005 -0.00387 -0.00430 0.00377 0.00334 -0.00071 -0.00128 -0.00030 -0.00086 0.00087 0.00140 0.00046 0.00099 0.00052 0.00025 0.00089 0.00063 0.00016 -0.00008 0.00067 0.00043 0.00003 -0.00022 0.00030 0.00004 -0.00011 -0.00018 0.00014 0.00006 -0.00024 -0.00017 0.00001 0.00009 0.00002 0.00003 0.00010 0.00034 0.00052 0.00001 -0.00006 -0.00049 -0.00013 0.00002 0.00018 0.00019 0.00014 0.00012 0.00019 0.00007 0.00019 0.00008 0.00032 0.00011 0.00007 0.00018 0.00016 0.00000 -0.00044 -0.00013 -0.00068 0.00017 0.00017 -0.00006 0.00032 -0.00048 0.00025 0.00023 -0.00049 0.00075 -0.00027 0.00072 -0.00056 -0.00023 -0.00007 -0.00004 0.00012 0.00014 -0.00027 0.00012 -0.00011 0.00016 -0.00005 0.00001 0.00011 -0.00013 0.00022 -0.00022 0.00001 0.00046 -0.00010 0.00008 -0.00016 -0.00021 -0.00006 0.00051 0.00103 -0.00050 -0.00113 -0.00300 -0.00189 0.00121 0.00116 0.00124 0.00003 -0.00035 -0.00095 0.00031 0.00102 -0.00575 -0.00649 -0.00215 -0.00289 0.00050 -0.00066 0.00067 -0.00050 -0.00050 0.00005 -0.00066 -0.00011 -0.00002 0.00027 0.00015 0.00044 -0.00064 -0.00083 0.00040 0.00021 0.00066 0.00040 0.00037 0.00010 0.00023 -0.00035 0.00043 -0.00015 -0.00076 -0.00018 -0.00050 0.00009 -0.00037 0.00009 -0.00038 0.00002 0.00078 -0.00036 0.00017 -0.00035 -0.00020 -0.00016 -0.00030 -0.00021 -0.00001 0.00024 -0.00009 -0.00001 -0.00008 -0.00006 0.00008 0.00000 0.00001 -0.00005 -0.00002 -0.00004 -0.00014 -0.00008 -0.00054 0.00005 0.00049 0.00009 0.00071 -0.00045 0.00024 0.00018 -0.00016 0.00028 -0.00013 0.00069 -0.00137 0.00056 -0.00017 0.00027 -0.00010 -0.00012 0.00006 0.00005 -0.00001 0.00013 -0.00012 0.00008 0.00018 -0.00027 -0.00006 -0.00049 0.00057 0.00047 -0.00022 -0.00016 0.00024 -0.00027 -0.00008 0.00075 0.00163 -0.00040 -0.00140 -0.00363 -0.00198 0.00185 0.00137 0.00168 0.00054 -0.00082 -0.00197 -0.00005 0.00107 -0.00959 -0.01076 0.00159 0.00042 -0.00021 -0.00194 0.00037 -0.00136 0.00037 0.00145 -0.00020 0.00088 0.00049 0.00051 0.00104 0.00106 -0.00048 -0.00090 0.00107 0.00064 0.00070 0.00017 0.00067 0.00015 0.00012 -0.00053 0.00056 -0.00009 -0.00100 -0.00035 -0.00048 0.00017 2.73440 2.66136 2.65049 2.78823 2.72898 2.51603 2.53460 2.58207 1.91955 1.91866 2.70174 2.76273 2.69726 2.67822 2.65499 2.06854 2.65825 2.06747 2.67836 2.06818 2.06994 2.08265 2.08943 2.08157 1.77702 2.08628 1.88699 1.84094 2.06730 2.10681 2.10209 2.18138 2.06567 2.03519 2.19763 1.99514 2.09039 1.93816 2.08918 2.24768 2.11956 2.05558 2.10776 2.10764 2.05299 2.12209 2.08562 2.09410 2.10328 2.09458 2.08822 2.10018 1.98166 2.05236 2.24898 1.92937 1.94070 1.83631 1.91889 1.91964 1.91748 0.00080 -3.01561 0.00205 -3.12057 -0.69328 2.45699 1.66764 -0.46887 -2.54386 0.00421 -0.00309 2.99892 -0.00387 3.11614 3.13423 0.01497 -0.13362 3.03030 -0.12020 3.01229 3.06965 -0.08106 -0.68958 2.60206 2.40452 -0.58702 0.04827 -3.11877 -3.04911 0.06703 -3.09694 0.01201 0.05274 -3.12149 0.01425 3.13564 -3.10113 0.02026 0.01092 3.13087 -3.09672 0.02323 -0.04439 3.11899 3.11751 -0.00229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000222 0.000058 0.009512 0.002961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.430151e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 5 5 5 6 6 6 7 9 9 10 10 11 11 12 14 14 14 8 13 7 14 4 8 13 13 22 23 7 8 9 10 11 15 12 16 12 17 18 19 20 21 1.4472 1.4083 1.4028 1.4755 1.4437 1.3316 1.3412 1.3666 1.0159 1.0154 1.4299 1.4621 1.4273 1.4171 1.405 1.0946 1.4067 1.0941 1.4173 1.0944 1.0954 1.1021 1.1057 1.1015 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 7 4 3 13 13 22 7 7 8 2 2 6 1 1 3 6 6 11 7 7 12 9 9 12 10 10 11 1 1 4 2 2 2 19 19 20 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 8 13 22 23 23 8 9 9 6 10 10 3 6 6 11 15 15 12 16 16 12 17 17 11 18 18 4 5 5 19 20 21 20 21 21 101.8235 119.5392 108.1472 105.4755 118.419 120.7061 120.4001 125.0097 118.3404 116.5975 125.9243 114.2967 119.7778 111.009 119.7797 128.7505 121.4516 117.7609 120.7712 120.7654 117.6243 121.5837 119.4978 119.976 120.5164 120.006 119.6357 120.3473 113.5442 117.6193 128.8245 110.5178 111.2063 105.2218 109.931 110.0029 109.8681 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 D42 D43 D44 D45 13 13 8 8 14 14 7 7 7 8 4 4 3 3 22 22 23 23 8 8 9 9 7 7 9 9 7 7 8 8 2 2 6 6 6 6 15 15 7 7 16 16 9 9 17 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 8 8 13 13 7 7 14 14 14 4 8 8 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 6 4 5 6 10 19 20 21 13 1 6 1 5 1 4 1 4 2 10 2 10 1 3 1 3 11 15 11 15 12 16 12 16 12 17 12 17 11 18 11 18 10 18 10 0.0028 -172.8747 0.1405 -178.7153 -39.5138 140.8885 95.4429 -26.9431 -145.849 0.2102 -0.1303 171.938 -0.2184 178.4802 180.1277 1.4741 -7.747 173.5995 -6.8747 172.7029 175.8564 -4.5661 -39.5313 149.0041 137.7805 -33.6841 2.7377 -178.722 -174.7608 3.7795 -177.4145 0.7396 2.9608 -178.8851 0.7768 179.6489 -177.7199 1.1523 0.6185 179.4161 -177.4616 1.3359 -2.4861 178.725 178.6479 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2/rA:23OON2N2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s2s6;s1s3s6;s6;s7;s9;s10s11;s1s4s5;s2;s9;s10;s11;s12;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.557847 0.000000 2.258300 3.999538 0.000000 2.267658 4.821200 1.359053 0.000000 2.375253 5.505231 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13246 0.85917 0.96163 0.89813 1.01202 1.21897 1.17761 0.18306 0.45692 0.36148 1.13227 0.85939 0.94377 0.88482 1.11406 1.07687 1.26648 0.27654 0.25595 0.43899 1.15997 0.83003 0.90839 0.79181 0.84816 0.88576 1.13092 -0.02553 0.25656 0.27245 1.15994 0.83011 0.90410 0.78087 0.97522 0.94239 0.95242 0.15261 0.30845 0.12612 1.15916 0.83123 0.83331 0.74291 0.96643 1.17742 0.98644 0.17399 0.49243 0.19490 1.17415 0.81398 0.74471 0.37124 0.88104 0.90917 0.88675 -0.12650 -0.08301 0.15428 1.17443 0.81378 0.77691 0.33027 0.95293 0.78488 0.80866 -0.02389 0.05083 0.16806 1.17446 0.81366 0.78697 0.36310 0.91729 0.86729 0.73944 -0.08229 0.29102 0.13500 1.17440 0.81395 0.75736 0.54373 0.93973 0.88358 0.78897 0.10184 0.12925 0.21552 1.17433 0.81404 0.75179 0.53267 0.90253 0.91693 0.81896 0.12081 0.10508 0.22364 1.17434 0.81416 0.75163 0.51298 0.91331 0.91065 0.81214 -0.00789 0.16116 0.21411 1.17441 0.81412 0.75817 0.51414 0.94118 0.89204 0.78161 0.13786 0.01035 0.17847 1.17449 0.81417 0.79963 0.21317 0.76720 0.85217 0.87898 0.07187 0.18965 0.08037 1.17431 0.81422 0.74975 0.69875 0.75182 0.91866 0.98581 0.07375 0.17413 0.19599 0.51559 0.23547 0.51294 0.22727 0.51852 0.24571 0.51788 0.24825 0.51609 0.23657 0.51462 0.23393 0.51456 0.24874 0.49073 0.17670 0.49291 0.17838 1.2369 1.5532 3.7518 4.2448 -64.5858 -75.0161 -86.0694 2.5228 13.9425 -1.8320 10.6380 0.2077 -10.8456 2.5228 13.9425 -1.8320 63.6458 -9.2928 -4.2605 4.6285 35.2427 42.9443 15.5207 4.4766 -12.7977 10.1670 -1987.4811 -681.0404 -407.8410 178.4627 116.4554 105.4714 73.2948 -0.2717 119.2335 -546.6051 -492.0640 -184.0305 57.9079 0.4960 71.2531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2/rA:23OON2N2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s2s6;s1s3s6;s6;s7;s9;s10s11;s1s4s5;s2;s9;s10;s11;s12;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113967 0.000000 2.291135 4.324246 0.000000 2.300202 5.036348 1.443706 0.000000 2.373840 5.208345 3.564192 2.442184 0.000000 2.516706 2.523081 2.519555 3.681124 4.832648 0.000000 3.112428 1.402781 3.774125 4.782825 5.461110 1.429860 0.000000 1.447181 3.095485 1.331613 2.248336 3.517061 1.462082 2.565339 0.000000 3.678700 3.781910 3.018875 4.338022 5.845683 1.427332 2.453452 2.458379 0.000000 4.451668 2.368955 4.965262 6.082519 6.807844 2.462805 1.417126 3.834666 2.813091 0.000000 4.871033 4.236648 4.416340 5.738483 7.124568 2.470645 2.840440 3.767106 1.405009 2.445746 0.000000 5.177277 3.680853 5.226850 6.483823 7.533739 2.847710 2.454911 4.303193 2.437979 1.406727 1.417285 0.000000 1.408285 4.420394 2.217271 1.341163 1.366555 3.611470 4.428162 2.216480 4.564886 5.779937 5.888647 6.396627 0.000000 3.005887 1.475455 4.046928 4.553329 4.711286 3.083974 2.487088 3.090219 4.441097 3.640196 5.166379 4.842322 3.998140 0.000000 3.895336 4.675375 2.690367 3.980256 5.780022 2.165865 3.435505 2.614887 1.094631 3.907463 2.178520 3.437418 4.471846 5.137643 0.000000 5.133771 2.520689 5.897857 6.935275 7.421400 3.438950 2.154783 4.711301 3.906704 1.094090 3.448004 2.188170 6.506427 3.840204 5.000949 0.000000 5.783418 5.330262 5.077793 6.408174 7.946045 3.458559 3.934767 4.626687 2.169890 3.439932 1.094437 2.186726 6.691506 6.233582 2.511939 4.360129 0.000000 6.241018 4.536973 6.303615 7.571410 8.593873 3.942966 3.442976 5.397609 3.433561 2.168542 2.185686 1.095361 7.478101 5.753444 4.349380 2.521564 2.526447 0.000000 2.345243 2.128739 3.748061 3.917661 3.696595 3.327611 3.051797 2.875000 4.743541 4.353350 5.663017 5.501173 3.165085 1.102115 5.289776 4.643442 6.716722 6.474608 0.000000 3.261614 2.140038 3.611405 4.303165 4.990994 2.910407 2.626520 2.905516 4.116244 3.755803 4.898593 4.757102 4.080345 1.105693 4.716445 4.123066 5.900476 5.692866 1.807770 0.000000 4.009059 2.060051 5.113234 5.549137 5.487034 4.105177 3.286263 4.191348 5.419649 4.193623 6.001499 5.487888 4.940463 1.101540 6.173106 4.120030 7.070578 6.285215 1.805161 1.806603 0.000000 3.293874 6.166097 4.038322 2.695229 1.015892 5.659523 6.387555 4.269297 6.580793 7.744770 7.907870 8.414067 2.054486 5.568348 6.384813 8.391725 8.672379 9.484969 4.549980 5.750934 6.317246 0.000000 2.569320 5.075775 4.269139 3.331270 1.015397 5.074465 5.482745 3.932999 6.172920 6.774649 7.351831 7.602936 2.077406 4.702142 6.246396 7.275870 8.224011 8.622633 3.656251 5.195512 5.375975 1.762684 0.000000 1.3317498 0.4768737 0.3826438 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= 155 155 155 155 155 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 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= 5253 NPrTT= 27349 LenC2= 4885 LenP2D= 16888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.04D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -661.950464755193 -661.970042536602 -0.019577781409 -662.089267644778 -0.119225108176 -661.612400265244 0.476867379534 -662.098626523521 -0.486226258277 -662.151314771592 -0.052688248071 -662.151793069804 -0.000478298212 -662.151820808939 -0.000027739135 -662.151824130233 -0.000003321294 -662.151870513069 -0.000046382836 -662.151870536713 -0.000000023644 -662.151870696172 -0.000000159459 -662.151870753409 -0.000000057237 -662.151870759641 -0.000000006232 -662.151870760197 -0.000000000555 -662.151870760254 -0.000000000057 -662.151870760249 0.000000000005 -662.151870760 17 6.597300847350e+02 -3.269175749843e+03 1.085643191081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.86636258e-01 6.11067725e-01 1.47605822e+00 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 6 6 1 1 1 1 1 1 1 1 1 0.006302581 0.002029393 0.009466084 0.000132381 -0.010486419 0.005738972 -0.046153655 0.003826858 -0.018244123 0.054193113 -0.001658170 0.022709789 0.000647084 0.009774458 -0.014557650 -0.002860387 0.004634385 -0.009266610 -0.020697143 0.003591771 0.003760686 0.014349502 -0.003013262 0.002684716 0.007511877 0.001788209 -0.003388034 0.003884473 -0.001988816 0.000771456 -0.009800260 0.009085763 -0.002655322 -0.010580887 0.009037877 -0.002041216 -0.009094812 -0.005107123 -0.001958497 -0.003602430 -0.011642697 0.006031878 0.001595594 0.000389577 -0.000623498 -0.000355247 -0.002600297 0.001092875 -0.000954311 0.004287681 -0.001809802 -0.002981087 0.000354098 0.000274642 0.005885780 -0.001043570 0.001500101 0.005005547 -0.001545593 -0.004041093 0.007364621 -0.003293346 -0.000440875 0.003922722 -0.006042128 -0.002348524 -0.003715056 -0.000378648 0.007344044 0.054193113 0.011031783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -662.166406649829 -662.166735736341 -0.000329086512 -662.166731376824 0.000004359517 -662.166738285697 -0.000006908873 -662.166739848026 -0.000001562328 -662.166699595987 0.000040252038 -662.166699828154 -0.000000232167 -662.166699726954 0.000000101201 -662.166699881957 -0.000000155003 -662.166699889260 -0.000000007303 -662.166699890018 -0.000000000758 -662.166699890053 -0.000000000035 -662.166699890053 0.000000000000 -662.166699890 13 6.591601204170e+02 -3.250469682687e+03 1.076781701798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.848158 -18.791666 -14.048657 -14.030588 -14.021389 -10.036638 -9.997255 -9.976689 -9.948341 -9.936933 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13245 0.85918 0.96066 0.90179 1.00099 1.23981 1.16494 0.18638 0.46064 0.36131 1.13231 0.85942 0.94149 0.90233 1.20662 1.05072 1.17567 0.35745 0.25009 0.40346 1.16009 0.82992 0.91301 0.82229 0.82037 0.88790 1.10698 0.00283 0.27891 0.28456 1.16006 0.83003 0.91053 0.80248 0.94514 0.94345 0.93874 0.18199 0.31001 0.12625 1.15898 0.83148 0.81631 0.71031 0.97199 1.22012 0.98180 0.19154 0.52840 0.19164 1.17425 0.81395 0.74672 0.43105 0.87162 0.88072 0.88608 -0.09627 -0.00209 0.07096 1.17447 0.81386 0.77190 0.34788 0.93137 0.78842 0.80190 -0.03833 0.07875 0.13045 1.17449 0.81376 0.78778 0.35069 0.91794 0.85673 0.74064 -0.07886 0.26424 0.09436 1.17441 0.81398 0.75604 0.56370 0.93384 0.84462 0.82197 0.09135 0.15925 0.19074 1.17436 0.81406 0.75198 0.54444 0.89866 0.87865 0.84636 0.10301 0.13433 0.20743 1.17438 0.81417 0.75239 0.52699 0.90824 0.86902 0.83840 0.00446 0.18250 0.17716 1.17443 0.81415 0.75800 0.52314 0.93661 0.84352 0.81832 0.14034 0.07481 0.12220 1.17446 0.81418 0.79949 0.17598 0.76983 0.85342 0.88752 0.08250 0.17855 0.07878 1.17436 0.81431 0.74785 0.69903 0.85950 0.83799 0.93303 0.13696 0.13979 0.18002 0.51191 0.22107 0.51089 0.23519 0.51501 0.25061 0.51538 0.25186 0.51294 0.24019 0.51092 0.25751 0.51343 0.24893 0.48446 0.16567 0.48583 0.16901 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 C C H H H H H H H H H -0.268153 -0.279558 -0.106869 -0.148684 -0.602576 0.223023 0.199339 0.078247 -0.349913 -0.353281 -0.247716 -0.205501 0.185290 -0.522834 0.267015 0.253918 0.234376 0.232763 0.246866 0.231574 0.237636 0.349876 0.345162 0.00000 2.87481845e-01 -5.10378523e-01 1.29959979e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7307 -1.2973 3.3033 3.6233 -63.3491 -75.8679 -84.4716 -5.9287 17.1949 -1.0714 11.2138 -1.3051 -9.9087 -5.9287 17.1949 -1.0714 55.6257 -44.1421 -16.3177 -3.4386 -5.0401 49.4501 19.1672 -10.2608 -17.9703 8.4412 -2019.9222 -651.8514 -474.1974 26.9251 144.4634 86.3167 127.4965 15.6876 164.9800 -563.8421 -473.3316 -192.2180 43.0178 -0.8535 12.2497 0 -662.1666999 8.136E-9 9.408E-5 8.3371691,-0.9702833,-7.3668858,-4.4078391,12.784001,-0.7965618 C01[X(C9H9N3O2)] 0.2874818 -0.5103785 1.2995998 @ -0.000206034 -0.000063016 0.000069697 0.000007672 0.000150593 -0.000060096 -0.000090084 -0.000032135 -0.000104620 -0.000054843 0.000104727 0.000069646 -0.000069850 0.000279311 -0.000051584 -0.000040198 0.000011997 0.000141376 0.000100810 -0.000286329 0.000028010 0.000239290 -0.000001296 -0.000070465 -0.000000443 0.000071487 -0.000016369 -0.000120794 0.000128515 0.000000259 0.000067652 0.000079504 -0.000124584 -0.000063382 -0.000061007 0.000145134 0.000269551 -0.000126185 0.000033155 0.000012898 -0.000024154 0.000060666 0.000009193 0.000010005 -0.000007776 0.000014295 -0.000031840 0.000002066 -0.000034889 0.000021414 -0.000007844 -0.000017577 0.000027396 -0.000025678 0.000035227 -0.000070317 -0.000009369 -0.000012586 -0.000003630 -0.000058711 0.000015849 -0.000000223 -0.000017079 -0.000016632 -0.000164477 -0.000016971 -0.000045127 -0.000020340 0.000021135 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2/rA:23OON2N2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s2s6;s1s3s6;s6;s7;s9;s10s11;s1s4s5;s2;s9;s10;s11;s12;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000201251 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.11519999999996 0 1 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2/rA:23OON2N2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s2s6;s1s3s6;s6;s7;s9;s10s11;s1s4s5;s2;s9;s10;s11;s12;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10748.inp" -scrdir="/scratch/" chk=000201251-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 000201251 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 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 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 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 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| 0.000280 0.000095 0.011800 0.004052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.641456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.3611724463 158 372 158 50 50 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 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2/rA:23OON2N2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s2s6;s1s3s6;s6;s7;s9;s10s11;s1s4s5;s2;s9;s10;s11;s12;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113967 0.000000 2.291136 4.324246 0.000000 2.300201 5.036348 1.443706 0.000000 2.373841 5.208345 3.564193 2.442183 0.000000 2.516705 2.523080 2.519555 3.681123 4.832648 0.000000 3.112428 1.402781 3.774126 4.782825 5.461111 1.429860 0.000000 1.447180 3.095484 1.331613 2.248336 3.517061 1.462082 2.565340 0.000000 3.678700 3.781910 3.018875 4.338022 5.845683 1.427332 2.453452 2.458380 0.000000 4.451668 2.368955 4.965262 6.082518 6.807844 2.462806 1.417126 3.834666 2.813091 0.000000 4.871033 4.236648 4.416340 5.738482 7.124568 2.470646 2.840439 3.767106 1.405008 2.445745 0.000000 5.177277 3.680853 5.226851 6.483823 7.533740 2.847711 2.454911 4.303193 2.437979 1.406727 1.417285 0.000000 1.408285 4.420394 2.217271 1.341163 1.366556 3.611469 4.428162 2.216479 4.564885 5.779937 5.888647 6.396627 0.000000 3.005887 1.475455 4.046929 4.553329 4.711286 3.083974 2.487088 3.090219 4.441097 3.640197 5.166379 4.842323 3.998140 0.000000 3.895335 4.675374 2.690367 3.980255 5.780022 2.165865 3.435505 2.614887 1.094632 3.907464 2.178520 3.437419 4.471846 5.137643 0.000000 5.133771 2.520689 5.897857 6.935274 7.421400 3.438951 2.154783 4.711302 3.906704 1.094090 3.448004 2.188170 6.506427 3.840204 5.000950 0.000000 5.783418 5.330262 5.077793 6.408174 7.946046 3.458560 3.934766 4.626687 2.169890 3.439932 1.094437 2.186726 6.691506 6.233582 2.511940 4.360128 0.000000 6.241018 4.536973 6.303615 7.571409 8.593873 3.942967 3.442975 5.397609 3.433560 2.168541 2.185686 1.095361 7.478100 5.753444 4.349380 2.521563 2.526446 0.000000 2.345243 2.128739 3.748062 3.917661 3.696595 3.327610 3.051797 2.875001 4.743541 4.353350 5.663017 5.501173 3.165085 1.102115 5.289776 4.643441 6.716722 6.474607 0.000000 3.261614 2.140038 3.611406 4.303166 4.990994 2.910407 2.626521 2.905517 4.116245 3.755803 4.898593 4.757102 4.080345 1.105693 4.716445 4.123067 5.900476 5.692866 1.807770 0.000000 4.009059 2.060051 5.113235 5.549138 5.487034 4.105177 3.286263 4.191348 5.419649 4.193624 6.001499 5.487887 4.940463 1.101540 6.173106 4.120029 7.070578 6.285214 1.805161 1.806603 0.000000 3.293874 6.166096 4.038322 2.695229 1.015892 5.659522 6.387555 4.269297 6.580793 7.744770 7.907869 8.414067 2.054486 5.568348 6.384812 8.391725 8.672379 9.484968 4.549980 5.750934 6.317247 0.000000 2.569321 5.075774 4.269140 3.331270 1.015398 5.074465 5.482745 3.932999 6.172920 6.774650 7.351831 7.602936 2.077406 4.702142 6.246396 7.275871 8.224012 8.622632 3.656251 5.195513 5.375975 1.762684 0.000000 C9H9N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:14,11,12,9,10,6,7,8,13,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2/rA:23OON2N2NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;s3;;;s2s6;s1s3s6;s6;s7;s9;s10s11;s1s4s5;s2;s9;s10;s11;s12;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3317499 0.4768737 0.3826438 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= 5253 NPrTT= 27349 LenC2= 4885 LenP2D= 16888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.04D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -661.973799013660 -661.984909063534 -0.011110049874 -662.100843066345 -0.115934002811 -661.669103086697 0.431739979648 -662.121269514980 -0.452166428284 -662.165934120965 -0.044664605985 -662.166761108439 -0.000826987474 -662.166781701592 -0.000020593153 -662.166784928504 -0.000003226912 -662.166695287951 0.000089640553 -662.166695377329 -0.000000089379 -662.166695557528 -0.000000180199 -662.166695637077 -0.000000079548 -662.166695647824 -0.000000010747 -662.166695650254 -0.000000002430 -662.166695650316 -0.000000000063 -662.166695650333 -0.000000000017 -662.166695650337 -0.000000000004 -662.166695650 18 6.591601233813e+02 -3.250469714445e+03 1.076781722967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912363. 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= 12561 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= 7.50D-15 1.39D-09 XBig12= 4.48D+02 1.45D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 1.01D+02 1.47D+00. 69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 5.72D-01 8.13D-02. 69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 4.04D-04 1.71D-03. 56 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 8.69D-08 2.75D-05. 8 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 7.85D-12 2.31D-07. 3 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 9.04D-16 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 343 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.938 7.400 124.292 4.997 -8.502 68.536 350.391 2.224 266.227 21.664 -44.182 124.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT918.600S Sat Nov 4 05:33:17 2017 -18.84815 -18.79167 -14.04867 -14.03059 -14.02139 -10.03664 -9.99725 -9.97669 -9.94834 -9.93693 -9.91641 -9.91624 -9.91038 -9.90934 -1.06020 -0.96642 -0.89845 -0.87872 -0.79147 -0.75607 -0.69275 -0.69145 -0.63694 -0.60510 -0.58344 -0.55295 -0.53882 -0.50101 -0.49233 -0.47812 -0.44802 -0.44282 -0.42877 -0.41271 -0.41074 -0.39424 -0.38394 -0.37926 -0.34584 -0.33103 -0.32355 -0.31846 -0.29731 -0.29159 -0.26349 -0.26033 -0.24494 -0.22592 -0.20966 -0.19545 -0.07385 -0.04020 -0.02032 -0.00051 0.02603 0.03985 0.05772 0.08063 0.09264 0.10068 0.11239 0.12596 0.13505 0.13977 0.15045 0.15883 0.16660 0.16854 0.18489 0.19239 0.20844 0.21731 0.23649 0.24656 0.25506 0.26020 0.27114 0.27606 0.27963 0.30153 0.30825 0.31685 0.32396 0.33185 0.35345 0.36066 0.36619 0.37079 0.38653 0.39357 0.39849 0.40920 0.41448 0.41952 0.42955 0.43813 0.44840 0.46136 0.47376 0.48296 0.50234 0.51433 0.52523 0.54160 0.55931 0.56404 0.60188 0.61100 0.62499 0.63745 0.65380 0.66904 0.70112 0.72114 0.74716 0.75933 0.77715 0.79412 0.84042 0.85762 0.88717 0.89069 0.90417 0.91821 0.95424 0.96997 0.99341 1.00064 1.02786 1.07000 1.08539 1.10235 1.12634 1.16569 1.18717 1.19803 1.21957 1.28063 1.29950 1.39180 1.44952 1.45551 1.69930 1.74966 22.27743 22.39426 22.49850 22.52817 22.56910 22.59265 22.66251 22.68944 22.76639 31.42300 31.47198 31.51035 41.48344 41.55138 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 C C H H H H H H H H H -0.268135 -0.279586 -0.106879 -0.148670 -0.602520 0.223002 0.199353 0.078201 -0.349915 -0.353318 -0.247685 -0.205445 0.185214 -0.522826 0.267002 0.253940 0.234363 0.232744 0.246881 0.231576 0.237636 0.349885 0.345182 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C C C C C C -0.268135 -0.279586 -0.106879 -0.148670 0.092547 0.223002 0.199353 0.078201 -0.082913 -0.099378 -0.013322 0.027298 0.185214 0.193267 0.00000 4.47838910e-01 1.12371865e+00 -7.54227938e-01 1.92938476e+02 7.39978844e+00 1.24292376e+02 4.99723801e+00 -8.50238708e+00 6.85361210e+01 -7.6985 0.0009 0.0009 0.0011 3.7765 6.0446 37.5617 74.1525 80.6139 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 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