Gaussian 09 GINC-KIMIK2031 CBGUSER 000273485 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.13649999999996 0 1 AuxInfo=1/0/N:12,13,10,11,7,8,9,14,15,3,5,6,1,2,4/E:(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:25N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s7;s1s2s7;s7;s8;s10;s11s12;s1s4s5;s2s4s6;s10;s11;s12;s13;s3;s3;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9486.inp" -scrdir="/scratch/" chk=000273485.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273485 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 10 10 11 11 12 12 13 9 14 9 15 8 20 21 14 15 14 22 23 15 24 25 8 9 10 11 12 16 13 17 13 18 19 1.3788 1.3879 1.3747 1.3887 1.3929 1.0155 1.0068 1.3831 1.3869 1.3833 1.0101 1.0085 1.3774 1.0083 1.0089 1.4237 1.4683 1.4152 1.4261 1.387 1.0958 1.3831 1.0863 1.4064 1.0858 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 9 8 8 20 14 14 14 22 15 15 24 8 8 9 3 3 7 1 1 2 7 7 12 8 8 13 10 10 13 11 11 12 1 1 4 2 2 4 1 2 3 3 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 15 15 15 14 15 20 21 21 15 22 23 23 24 25 25 9 10 10 7 11 11 2 7 7 12 16 16 13 17 17 13 18 18 12 19 19 4 5 5 4 6 6 116.7124 116.7829 119.2875 118.3154 114.1734 114.2272 118.7575 118.9909 117.2787 119.6906 119.4984 118.3372 124.1598 118.3302 117.5099 122.9474 117.5501 119.3446 122.7468 119.6133 117.623 121.7013 118.7876 119.5103 120.4361 119.47 120.0888 119.5855 120.43 119.9845 120.569 119.9625 119.4685 124.8104 117.644 117.5082 124.6964 117.6249 117.652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 14 14 9 9 15 15 9 9 20 20 21 21 15 15 14 14 22 22 23 23 24 24 25 25 9 9 10 10 8 8 10 10 8 8 9 9 3 3 7 7 7 7 16 16 8 8 17 17 10 10 18 18 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 9 9 14 14 9 9 15 15 8 8 8 8 14 14 15 15 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 7 4 5 1 7 4 6 7 11 7 11 1 5 2 6 1 4 1 4 2 4 2 4 3 11 3 11 1 2 1 2 12 16 12 16 13 17 13 17 13 18 13 18 12 19 12 19 11 19 11 19 -0.5963 -179.061 1.6465 -176.0676 -0.7185 177.775 1.1937 -176.8784 18.7053 -165.8988 165.3762 -19.2279 -1.2129 176.504 -0.2725 177.799 -169.3339 12.7821 -14.9412 167.1748 -171.6811 10.1084 -9.8133 171.9762 -7.0508 177.6323 173.0926 -2.2243 -27.0396 154.4178 152.8182 -25.7244 1.6618 -178.6767 -178.2044 1.4571 -174.0109 5.1722 1.5571 -179.2599 -0.363 179.6435 179.9779 -0.0157 -0.239 179.7979 -179.4171 0.6199 -0.3707 179.5926 179.6229 -0.4138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5617 LenP2D= 19131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.49D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00818 0.01288 0.01645 0.01765 0.01819 0.01842 0.01870 0.01889 0.01896 0.01912 0.01966 0.01975 0.01984 0.01991 0.02004 0.02018 0.02069 0.02138 0.02150 0.02203 0.04552 0.07326 0.13247 0.15823 0.15962 0.16000 0.16000 0.16000 0.16001 0.16001 0.16021 0.16043 0.21992 0.22471 0.24186 0.24820 0.24928 0.24986 0.25000 0.25000 0.25032 0.27383 0.34145 0.34693 0.35111 0.35290 0.35986 0.36367 0.39655 0.41666 0.43411 0.43917 0.44428 0.45331 0.45931 0.46040 0.46186 0.46247 0.46384 0.46548 0.47256 0.47654 0.48047 0.48376 0.48597 0.49201 0.49627 0.54920 0.71994 RFO step: Lambda=-1.41361466D-06. 1 2 3 0.00146372 0.00000159 0.00000000 0.00000116 0.00000101 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.61781 2.59948 2.59975 2.58696 2.60839 1.96022 1.92169 2.58250 2.59948 2.59439 1.92129 1.91983 2.59215 1.92096 1.92097 2.73411 2.78311 2.69578 2.70760 2.64938 2.06667 2.64775 2.07355 2.68879 2.06840 2.07225 2.02479 2.02399 2.02193 2.10072 2.16052 1.98332 2.07281 2.09238 2.11800 2.08184 2.07616 2.12519 2.14522 2.07051 2.06745 2.11826 2.09628 2.06864 2.14126 2.08439 2.05754 2.13107 2.03805 2.11406 2.11537 2.06992 2.09790 2.07725 2.10353 2.10241 2.10354 2.08460 2.09505 2.19335 2.04697 2.04287 2.19967 2.04481 2.03870 -0.00107 -3.14073 0.00140 -3.14018 0.00009 3.13977 0.00075 3.14105 0.00036 3.14023 3.13698 -0.00632 -0.00066 3.14092 -0.00049 -3.14079 -3.14088 0.00072 0.00005 -3.14153 -3.14066 -0.00025 0.00072 3.14114 -0.00249 3.14079 3.13907 -0.00083 0.00472 -3.13503 -3.13684 0.00660 0.00025 3.14080 -3.14137 -0.00083 -3.13901 0.00214 0.00091 -3.14112 0.00029 -3.14080 -3.14022 0.00189 -0.00038 3.14144 -3.14153 0.00029 -0.00023 3.14113 3.14086 -0.00097 -0.00003 -0.00007 -0.00017 -0.00015 -0.00039 -0.00003 -0.00015 -0.00017 -0.00009 -0.00018 -0.00010 -0.00011 -0.00013 -0.00007 -0.00007 -0.00001 -0.00021 -0.00020 -0.00011 -0.00015 0.00006 -0.00013 -0.00002 -0.00001 -0.00003 -0.00004 -0.00009 -0.00008 -0.00016 0.00003 0.00013 -0.00006 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00022 0.00004 -0.00026 0.00001 0.00000 -0.00001 0.00008 0.00023 -0.00031 -0.00004 -0.00003 0.00006 -0.00003 -0.00002 0.00004 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00007 0.00009 -0.00003 -0.00006 0.00003 -0.00004 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 0.00004 -0.00004 0.00000 0.00001 0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00002 -0.00005 0.00001 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00007 -0.00016 -0.00015 -0.00028 0.00025 -0.00025 -0.00020 -0.00019 -0.00024 -0.00010 -0.00013 -0.00017 -0.00011 -0.00009 0.00018 -0.00046 -0.00012 -0.00008 -0.00012 0.00006 -0.00007 -0.00007 -0.00016 -0.00006 -0.00005 -0.00013 -0.00014 -0.00038 -0.00026 0.00064 -0.00015 -0.00016 -0.00009 0.00025 -0.00011 -0.00018 0.00028 0.00010 0.00010 -0.00020 0.00000 0.00020 -0.00020 0.00008 0.00010 -0.00019 -0.00001 -0.00005 0.00006 0.00006 0.00006 -0.00011 -0.00003 -0.00004 0.00007 0.00009 -0.00012 0.00004 0.00013 -0.00005 -0.00008 0.00020 -0.00011 -0.00009 0.00088 -0.00055 -0.00070 -0.00025 -0.00031 0.00110 -0.00055 0.00044 -0.00251 -0.00195 -0.00082 -0.00026 -0.00005 -0.00050 0.00072 -0.00027 -0.00076 -0.00036 0.00012 0.00053 -0.00099 -0.00009 -0.00001 0.00089 -0.00030 -0.00084 -0.00006 -0.00060 0.00240 0.00104 0.00216 0.00080 0.00024 0.00026 0.00047 0.00049 -0.00007 -0.00037 0.00047 0.00017 0.00027 -0.00006 0.00025 -0.00008 0.00004 -0.00028 0.00035 0.00002 -0.00042 -0.00009 -0.00009 0.00024 -0.00002 -0.00001 -0.00006 -0.00007 -0.00039 -0.00034 -0.00002 -0.00002 0.00011 0.00000 -0.00008 -0.00007 0.00003 -0.00002 -0.00004 -0.00033 -0.00002 -0.00029 -0.00017 -0.00013 0.00007 -0.00014 0.00003 0.00018 0.00000 -0.00003 -0.00012 -0.00011 -0.00048 0.00044 0.00004 0.00006 0.00007 0.00003 -0.00010 0.00002 0.00013 -0.00015 0.00025 0.00008 -0.00033 -0.00023 -0.00001 0.00023 0.00022 0.00036 -0.00058 -0.00020 -0.00011 0.00031 -0.00018 -0.00018 0.00036 0.00017 -0.00008 -0.00008 -0.00010 0.00012 -0.00001 -0.00002 0.00013 -0.00012 -0.00003 0.00009 -0.00006 0.00002 -0.00084 0.00037 -0.00157 -0.00048 0.00037 0.00064 0.00019 0.00066 0.00207 0.00156 0.00298 -0.00025 0.00169 -0.00029 0.00016 0.00120 -0.00057 0.00100 -0.00077 0.00060 0.00020 -0.00020 -0.00060 0.00122 -0.00018 0.00154 0.00014 -0.00218 -0.00300 -0.00249 -0.00332 -0.00037 0.00022 -0.00007 0.00053 -0.00122 -0.00101 0.00016 0.00037 0.00030 -0.00017 -0.00032 -0.00079 -0.00024 -0.00012 -0.00045 -0.00034 0.00001 -0.00010 0.00048 0.00036 -0.00004 -0.00008 -0.00022 -0.00022 -0.00068 -0.00010 -0.00027 -0.00022 -0.00008 -0.00024 -0.00018 -0.00020 -0.00014 -0.00013 -0.00013 -0.00015 -0.00048 -0.00040 -0.00025 -0.00025 0.00013 -0.00022 -0.00003 0.00002 -0.00006 -0.00008 -0.00025 -0.00025 -0.00086 0.00018 0.00069 -0.00008 -0.00009 -0.00006 0.00015 -0.00009 -0.00004 0.00013 0.00035 0.00018 -0.00053 -0.00023 0.00019 0.00003 0.00030 0.00047 -0.00076 -0.00021 -0.00016 0.00037 -0.00012 -0.00012 0.00024 0.00013 -0.00012 -0.00001 -0.00002 0.00000 0.00002 0.00011 0.00008 -0.00020 0.00017 -0.00002 -0.00015 0.00090 -0.00140 -0.00032 -0.00182 -0.00079 0.00147 0.00009 0.00063 -0.00185 0.00012 0.00075 0.00272 -0.00030 0.00119 0.00042 -0.00011 0.00044 -0.00092 0.00112 -0.00024 -0.00038 0.00011 -0.00020 0.00029 0.00092 -0.00102 0.00148 -0.00046 0.00023 -0.00196 -0.00033 -0.00251 -0.00013 0.00048 0.00040 0.00101 -0.00129 -0.00138 0.00062 0.00054 0.00057 -0.00023 -0.00007 -0.00087 -0.00019 -0.00040 -0.00011 -0.00031 -0.00040 -0.00019 0.00039 0.00060 2.61777 2.59940 2.59953 2.58674 2.60771 1.96012 1.92143 2.58228 2.59941 2.59416 1.92111 1.91962 2.59201 1.92083 1.92084 2.73396 2.78263 2.69538 2.70736 2.64913 2.06680 2.64754 2.07351 2.68881 2.06834 2.07217 2.02454 2.02374 2.02107 2.10091 2.16121 1.98323 2.07271 2.09232 2.11815 2.08175 2.07612 2.12532 2.14557 2.07069 2.06693 2.11804 2.09647 2.06868 2.14156 2.08485 2.05678 2.13086 2.03789 2.11443 2.11524 2.06980 2.09814 2.07738 2.10341 2.10240 2.10352 2.08460 2.09507 2.19346 2.04705 2.04267 2.19985 2.04478 2.03855 -0.00018 3.14106 0.00108 3.14119 -0.00070 3.14124 0.00084 -3.14151 -0.00149 3.14036 3.13773 -0.00361 -0.00096 -3.14107 -0.00006 -3.14090 -3.14044 -0.00020 0.00117 3.14141 -3.14104 -0.00014 0.00052 3.14142 -0.00157 3.13977 3.14055 -0.00129 0.00495 -3.13698 -3.13717 0.00409 0.00012 3.14128 -3.14097 0.00019 -3.14031 0.00077 0.00154 -3.14058 0.00085 -3.14103 -3.14029 0.00102 -0.00058 3.14104 3.14155 -0.00002 -0.00063 3.14094 3.14125 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000390 0.000087 0.003639 0.001464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.455828e-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 R25 R26 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 10 10 11 11 12 12 13 9 14 9 15 8 20 21 14 15 14 22 23 15 24 25 8 9 10 11 12 16 13 17 13 18 19 1.3853 1.3756 1.3757 1.369 1.3803 1.0373 1.0169 1.3666 1.3756 1.3729 1.0167 1.0159 1.3717 1.0165 1.0165 1.4468 1.4728 1.4265 1.4328 1.402 1.0936 1.4011 1.0973 1.4228 1.0945 1.0966 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 9 8 8 20 14 14 14 22 15 15 24 8 8 9 3 3 7 1 1 2 7 7 12 8 8 13 10 10 13 11 11 12 1 1 4 2 2 4 1 2 3 3 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 15 15 15 14 15 20 21 21 15 22 23 23 24 25 25 9 10 10 7 11 11 2 7 7 12 16 16 13 17 17 13 18 18 12 19 19 4 5 5 4 6 6 116.0119 115.9659 115.848 120.3626 123.7887 113.6356 118.763 119.8847 121.3523 119.2805 118.9552 121.7643 122.9123 118.6314 118.4564 121.3675 120.108 118.5244 122.6849 119.4266 117.8884 122.1014 116.7716 121.127 121.2016 118.5978 120.2006 119.0174 120.5233 120.4593 120.5238 119.4389 120.0372 125.6696 117.2826 117.0478 126.032 117.1588 116.8091 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 14 14 9 9 15 15 9 9 20 20 21 21 15 15 14 14 22 22 23 23 24 24 25 25 9 9 10 10 8 8 10 10 8 8 9 9 3 3 7 7 7 7 16 16 8 8 17 17 10 10 18 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 9 9 14 14 9 9 15 15 8 8 8 8 14 14 15 15 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 7 4 5 1 7 4 6 7 11 7 11 1 5 2 6 1 4 1 4 2 4 2 4 3 11 3 11 1 2 1 2 12 16 12 16 13 17 13 17 13 18 13 18 12 19 12 19 11 19 11 -0.0614 180.0496 0.0803 180.0809 0.0052 179.8958 0.0432 -180.0313 0.0204 179.9222 179.7359 -0.3623 -0.0378 -180.0383 -0.028 -179.9538 -179.9591 0.0414 0.0031 180.0036 -179.9466 -0.0141 0.0414 179.9739 -0.1426 179.9541 179.8555 -0.0478 0.2705 -179.6238 -179.7276 0.3781 0.0143 179.9545 -179.9875 -0.0473 -179.8523 0.1227 0.0523 -179.9727 0.0165 -179.9544 -179.9211 0.108 -0.0219 179.9913 180.0035 0.0167 -0.013 179.9737 179.9579 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.13649999999996 AuxInfo=1/0/N:12,13,10,11,7,8,9,14,15,3,5,6,1,2,4/E:(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:25N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s7;s1s2s7;s7;s8;s10;s11s12;s1s4s5;s2s4s6;s10;s11;s12;s13;s3;s3;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.416880 0.000000 2.869179 4.289903 0.000000 2.455750 2.458607 5.192515 0.000000 2.370975 4.129368 4.660872 2.365137 0.000000 4.123942 2.366354 6.479589 2.365169 4.727975 0.000000 2.461249 2.432543 2.474760 4.266922 4.831605 4.797463 0.000000 3.001008 3.728192 1.392930 5.217889 5.217377 6.075334 1.423735 0.000000 1.378798 1.374663 3.009681 2.799076 3.612492 3.604423 1.468295 2.555487 0.000000 3.680750 2.813976 3.734751 5.059993 6.011294 4.986840 1.415229 2.437674 2.465442 0.000000 4.397083 4.867931 2.410761 6.583769 6.609363 7.230590 2.459879 1.426145 3.837335 2.794652 0.000000 4.863687 4.188581 4.208558 6.431922 7.224789 6.320085 2.447335 2.820868 3.758390 1.386955 2.422705 0.000000 5.145964 5.042350 3.681731 7.085064 7.474646 7.325704 2.825107 2.438275 4.290980 2.414098 1.383071 1.406434 0.000000 1.387897 2.747566 4.126928 1.383061 1.383347 3.589176 3.711393 4.371239 2.355364 4.785044 5.775566 6.068237 6.479506 0.000000 2.747465 1.388703 5.185680 1.386924 3.594002 1.377412 3.693423 4.883537 2.353429 4.177259 6.130420 5.559541 6.400198 2.326092 0.000000 3.949698 2.455047 4.629992 4.793887 6.126555 4.292885 2.167351 3.428763 2.643506 1.095838 3.890468 2.149844 3.407125 4.809648 3.724055 0.000000 5.082347 5.835646 2.622654 7.381776 7.133408 8.195363 3.442145 2.176754 4.724216 3.880930 1.086296 3.407547 2.144616 6.455791 7.045637 4.976734 0.000000 5.793757 4.817712 5.293592 7.148340 8.130459 6.736993 3.430260 3.906684 4.616496 2.151337 3.402705 1.085843 2.164154 6.922893 6.156327 2.476768 4.299068 0.000000 6.216577 6.100486 4.554898 8.173994 8.527368 8.351163 3.916045 3.428471 5.381419 3.399136 2.147181 2.162878 1.091000 7.559898 7.467712 4.302130 2.472584 2.485841 0.000000 2.157183 3.990406 1.015507 4.439109 3.680966 5.994853 2.702661 2.086975 2.707846 4.097599 3.324857 4.827749 4.510348 3.276574 4.652715 4.832397 3.614250 5.903483 5.449634 0.000000 3.731955 5.287709 1.006805 6.094942 5.293732 7.475104 3.355199 2.069856 3.987198 4.505711 2.582525 4.754051 3.959500 4.945439 6.167768 5.472247 2.366946 5.821287 4.660348 1.697725 0.000000 3.279062 4.712199 5.667117 2.541838 1.010139 4.833961 5.720527 6.197041 4.416934 6.825631 7.593035 8.085308 8.414370 2.068475 3.910647 6.828023 8.138198 8.947409 9.475470 4.684779 6.296379 0.000000 2.554339 4.701281 4.365391 3.270762 1.008483 5.604612 4.923028 5.067264 3.920809 6.176741 6.392843 7.278022 7.362547 2.069540 4.389525 6.438084 6.796974 8.232274 8.370794 3.384238 4.840916 1.723718 0.000000 4.716102 3.281451 7.204518 2.551598 4.843090 1.008272 5.699665 6.925218 4.417559 5.973282 8.135962 7.317112 8.295224 3.915814 2.071153 5.294950 9.071174 7.744054 9.331567 6.625841 8.184732 4.743738 5.794583 0.000000 4.699383 2.548837 6.771263 3.279689 5.612883 1.008892 4.878952 6.208271 3.912334 4.816208 7.233224 6.060194 7.164209 4.391394 2.069701 4.008706 8.237431 6.347685 8.135756 6.419722 7.777341 5.794216 6.448383 1.732096 0.000000 1.1360411 0.3994143 0.3037833 -13.98632 -10.01219 -10.01043 -9.97576 -9.94531 -9.90017 -9.89507 -9.88964 -9.88907 -9.88075 -0.93433 -0.87156 -0.84729 -0.83164 -0.79500 -0.77662 -0.75628 -0.68532 -0.65356 -0.60601 -0.60233 -0.54843 -0.54255 -0.52072 -0.50512 -0.47842 -0.45983 -0.45560 -0.43757 -0.42454 -0.41672 -0.39978 -0.38138 -0.37521 -0.36694 -0.33955 -0.33167 -0.31526 -0.29941 -0.29590 -0.29270 -0.26378 -0.22208 -0.21303 -0.20885 -0.20796 -0.20056 -0.16652 -0.07009 -0.03820 -0.01367 0.00360 0.06471 0.07062 0.07636 0.08820 0.10691 0.11404 0.11716 0.13031 0.14402 0.15270 0.15649 0.17040 0.17269 0.18838 0.19870 0.20997 0.22690 0.23093 0.24434 0.24835 0.26339 0.27021 0.28484 0.28869 0.29698 0.30533 0.31334 0.32588 0.33211 0.34051 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V -14.02211 -14.02015 -13.99405 -13.99181 -13.99104 -13.98632 -10.01219 -10.01043 -9.97576 -9.94531 -9.90017 -9.89507 -9.88964 -9.88907 -9.88075 -0.93433 -0.87156 -0.84729 -0.83164 -0.79500 -0.77662 -0.75628 -0.68532 -0.65356 -0.60601 -0.60233 -0.54843 -0.54255 -0.52072 -0.50512 -0.47842 -0.45983 -0.45560 -0.43757 -0.42454 -0.41672 -0.39978 -0.38138 -0.37521 -0.36694 -0.33955 -0.33167 -0.31526 -0.29941 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5.077170 3.721926 7.103543 7.486602 7.342642 2.850497 2.469030 4.321990 2.434202 1.401130 1.422844 0.000000 1.375587 2.732601 3.945804 1.366601 1.372894 3.548836 3.701488 4.313585 2.341508 4.832308 5.741282 6.124639 6.498611 0.000000 2.723959 1.368959 5.161787 1.375588 3.553696 1.371707 3.675637 4.891250 2.327196 4.165040 6.136477 5.566041 6.413587 2.295038 0.000000 4.020551 2.365603 4.612559 4.805496 6.182090 4.212769 2.153261 3.445399 2.640182 1.093633 3.907886 2.178719 3.437528 4.855332 3.674285 0.000000 5.032559 5.898747 2.660443 7.361061 7.045068 8.233843 3.465591 2.182201 4.739464 3.911883 1.097274 3.447596 2.171155 6.402321 7.060977 5.005121 0.000000 5.897399 4.818114 5.340706 7.202818 8.224559 6.725099 3.464788 3.960600 4.664198 2.173104 3.443387 1.094548 2.191224 7.005407 6.166301 2.523250 4.351559 0.000000 6.254794 6.143779 4.598235 8.199712 8.543799 8.380047 3.947075 3.456855 5.418514 3.429900 2.162407 2.188384 1.096589 7.584532 7.490301 4.351058 2.492068 2.526618 0.000000 1.808486 3.888322 1.037304 4.219761 3.380774 5.849644 2.603221 2.056626 2.538026 4.017386 3.351279 4.800867 4.523110 2.991194 4.485515 4.701177 3.688063 5.879840 5.479268 0.000000 3.584277 5.352905 1.016916 6.017767 5.080696 7.498267 3.387158 2.087667 3.983011 4.556851 2.638032 4.830460 4.032729 4.802973 6.161829 5.499123 2.421467 5.908692 4.732394 1.812012 0.000000 3.268271 4.683721 5.433854 2.504846 1.016703 4.766480 5.714096 6.121448 4.401717 6.892774 7.548809 8.165742 8.443407 2.064420 3.864418 6.902964 8.059369 9.065384 9.511106 4.397414 6.086049 0.000000 2.532787 4.691699 3.983336 3.264066 1.015930 5.574937 4.906869 4.927818 3.906969 6.259618 6.298279 7.367218 7.372830 2.075296 4.366925 6.547134 6.643410 8.370969 8.384602 2.969248 4.484351 1.772182 0.000000 4.679171 3.263195 7.211621 2.512550 4.771057 1.016528 5.686206 6.950835 4.390951 5.953379 8.160386 7.319282 8.318086 3.862926 2.068537 5.228354 9.111377 7.741618 9.366326 6.480495 8.201882 4.643778 5.745613 0.000000 4.671672 2.510306 6.841785 3.264055 5.570342 1.016536 4.847141 6.254439 3.875763 4.726168 7.263989 5.996860 7.158979 4.356703 2.065198 3.824370 8.301469 6.253593 8.142245 6.326819 7.858672 5.738544 6.422333 1.776126 0.000000 1.1484007 0.4066826 0.3003289 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5613 LenP2D= 19157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.36D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -676.371669311579 -676.471725144056 -0.100055832477 -676.626913559368 -0.155188415311 -676.629316470120 -0.002402910752 -676.638183595556 -0.008867125436 -676.640047855234 -0.001864259678 -676.640163424430 -0.000115569196 -676.640166594566 -0.000003170136 -676.640167892791 -0.000001298225 -676.640158725866 0.000009166925 -676.640158860566 -0.000000134700 -676.640158826176 0.000000034390 -676.640158921845 -0.000000095669 -676.640158924915 -0.000000003070 -676.640158925043 -0.000000000128 -676.640158925060 -0.000000000017 -676.640158925082 -0.000000000022 -676.640158925 17 6.735869126246e+02 -3.429576082047e+03 1.153261400793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.55536488e-01 -5.90753716e-01 -2.96424822e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006928546 -0.004669601 -0.008862264 0.010167708 0.004723142 0.004884576 0.004923264 -0.003496096 0.004417251 -0.004961221 -0.000103670 -0.000757887 -0.004570617 0.005370555 0.010042976 -0.004780091 -0.004525466 -0.008200386 0.004163121 0.002720642 0.003540153 -0.001229788 -0.006809491 -0.013917945 0.016809964 0.000175400 -0.000103244 0.007904761 0.005441432 0.006787749 0.006788657 -0.002785647 -0.004182945 -0.006574833 0.004941298 0.006243936 -0.012093431 0.002353396 0.005513809 -0.005520016 0.012792060 0.002697965 -0.010092960 -0.013601647 -0.003182976 0.001825208 -0.001610162 -0.002561778 -0.002852781 -0.003178948 -0.005716319 -0.002210311 0.002969885 0.004846740 -0.003797680 -0.000337876 -0.000266778 0.009391294 0.002806215 0.006756605 -0.011118580 -0.002762915 -0.006964532 0.008212817 0.004246667 0.000766399 -0.008291723 -0.004471240 -0.004217839 0.008880321 -0.004079593 -0.000814862 -0.007901628 0.003891661 0.003251595 0.016809964 0.006337257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -676.652370997733 -676.652517387621 -0.000146389889 -676.652516523224 0.000000864398 -676.652518114731 -0.000001591507 -676.652451559874 0.000066554857 -676.652451619850 -0.000000059975 -676.652451692676 -0.000000072826 -676.652451768891 -0.000000076215 -676.652451777510 -0.000000008619 -676.652451777741 -0.000000000231 -676.652451777808 -0.000000000067 -676.652451777827 -0.000000000020 -676.652451778 12 6.734767862584e+02 -3.434064463821e+03 1.155594965804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -14.022297 -14.017251 -13.994148 -13.990895 -13.987227 -13.984569 -10.010765 -10.006185 -9.976282 -9.946328 -9.901179 -9.898845 -9.891368 -9.889195 -9.883944 -0.941264 -0.873735 -0.847375 -0.827270 -0.796610 -0.778837 -0.747727 -0.681577 -0.647155 -0.605652 -0.601158 -0.548516 -0.539505 -0.520767 -0.501978 -0.476689 -0.463818 -0.455674 -0.434026 -0.423696 -0.414405 -0.405860 -0.377565 -0.373736 -0.363112 -0.340894 -0.334392 -0.314661 -0.297680 -0.296603 -0.293659 -0.262051 -0.219872 -0.214135 -0.210735 -0.206796 -0.204410 -0.163839 -0.071334 -0.032486 -0.009635 0.006570 0.059739 0.070694 0.080504 0.084902 0.103153 0.114422 0.117256 0.136692 0.143366 0.148198 0.164694 0.169930 0.172038 0.191094 0.206152 0.208586 0.229864 0.231229 0.240643 0.245556 0.261631 0.266031 0.286648 0.290321 0.292880 0.307427 0.309339 0.327733 0.337305 0.338596 0.345270 0.352199 0.353335 0.364493 0.380239 0.385393 0.399991 0.401046 0.401342 0.406792 0.414702 0.422179 0.439380 0.440594 0.446878 0.453746 0.456828 0.485920 0.502797 0.503223 0.509720 0.516089 0.538760 0.553788 0.574893 0.579265 0.594537 0.618888 0.628769 0.631563 0.642010 0.653331 0.667870 0.703676 0.714912 0.727552 0.759746 0.764022 0.796078 0.803858 0.827990 0.871827 0.896136 0.910160 0.916712 0.931231 0.932234 0.960041 0.973870 1.006598 1.012867 1.066608 1.078107 1.121126 1.141348 1.155554 1.177302 1.214691 1.223878 1.249667 1.300447 1.335347 1.361589 1.393237 1.439078 1.458667 1.503360 1.550055 22.306921 22.448291 22.457181 22.532492 22.593291 22.624028 22.691390 22.721377 22.791938 31.447237 31.457965 31.514676 31.521363 31.545976 31.595599 22.045817 22.045767 22.045172 22.045779 22.045491 22.045004 15.957756 15.957668 15.955990 15.956509 15.953374 15.956207 15.954843 15.954289 15.955703 1.803932 1.944932 1.899343 1.885209 2.077476 2.128628 1.591659 1.645449 1.694254 1.753148 1.809866 1.422698 1.558407 1.536900 1.543761 1.388106 1.360928 1.516632 1.601795 1.790652 1.548024 1.160011 1.451844 1.458841 1.298843 1.059958 1.362522 1.636349 1.833797 1.323448 1.406529 1.206482 1.641329 1.970158 1.626319 1.515854 1.920997 1.487946 1.679415 1.965292 1.551385 1.674906 1.381896 1.381113 2.176255 1.314054 1.282529 1.268062 1.314729 1.923954 1.336989 1.322401 1.627112 1.464345 1.788217 1.383458 1.850714 2.048527 1.146930 1.553150 1.284094 1.195771 1.542467 1.519113 1.510288 1.281155 1.492655 1.644224 1.737804 1.757289 1.338053 1.913869 1.433471 2.054206 1.413671 1.753346 1.637931 2.389281 2.377950 2.155338 1.545851 1.573334 1.728239 2.415754 2.353303 2.444739 1.770808 2.466777 2.106630 2.299323 2.291717 1.887788 1.767567 3.470810 1.988642 3.141911 1.971139 2.753200 1.783522 2.334671 2.377384 2.062507 2.143471 2.814828 1.992343 2.868678 2.803893 2.141349 2.404912 2.573565 2.707784 2.718466 2.710235 2.685662 2.756830 2.847104 3.044638 2.907560 3.170713 2.792951 2.547064 2.953473 2.940621 2.560192 2.787673 2.845303 2.657900 2.704138 2.821637 2.919758 2.802759 2.689980 3.440158 2.824522 3.480116 3.927024 3.414166 3.856569 3.297940 4.178871 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0.00039 0.00329 -0.00754 0.00135 -0.00145 -0.02100 -0.00132 -0.00748 -0.00738 0.00319 0.01475 -0.02559 0.01149 0.02561 -0.01613 0.06418 -0.06141 -0.00019 -0.00916 -0.04785 0.11284 0.02567 0.00019 -0.02433 -0.00537 -0.00453 0.00000 -0.00005 -0.01119 0.02455 0.00052 0.02211 -0.00007 -0.00003 0.02925 0.00024 -0.00036 -0.02659 0.00007 -0.00018 -0.00013 -0.00014 -0.00012 -0.27645 -0.94369 -0.00143 -0.05863 -0.27217 1.68467 0.35102 0.00567 0.00092 0.12885 -0.44382 -0.49549 -0.19429 -0.03780 0.13523 -0.14603 0.29819 0.49011 -0.22793 0.00427 -0.72634 -0.45773 -0.02547 -0.00205 -0.10122 0.38342 -0.29812 0.28972 -0.00238 0.02971 -0.00036 -0.25177 -0.00831 0.02587 -0.08672 -0.17989 0.02290 -0.05598 0.00675 -0.00151 0.10091 0.20440 -0.05199 -0.23192 -0.00056 -0.34557 0.07162 0.18843 -0.03334 -0.00384 -0.00133 0.04168 0.00064 0.26198 0.00223 0.04856 0.00034 0.03127 0.21975 -0.01529 0.20270 -0.29675 0.11670 0.18579 -0.21955 0.00170 0.80353 -1.22975 -0.91970 -1.21275 0.22159 -0.50522 0.64577 0.28302 0.55254 0.73940 -1.57815 -0.17493 0.58567 0.27817 0.24236 0.13358 0.04997 0.12920 -0.00129 -0.09699 0.39979 -0.24509 0.25271 -0.41416 -0.07493 -0.12265 0.69170 -0.04724 -0.07641 -0.47401 0.08251 0.25152 -0.03150 0.04541 0.03305 -0.00580 -0.00713 0.00737 -0.00689 -0.00577 -0.01060 -0.01300 -0.00268 -0.00040 0.01403 -0.02100 -0.00346 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15961 0.83047 0.86515 0.76048 0.95449 1.01300 1.00452 0.05326 0.29532 0.31374 1.15966 0.83039 0.87774 0.73429 0.94787 1.01460 0.99532 0.00195 0.28241 0.28402 1.15908 0.83127 0.81776 0.77176 1.02855 1.04518 1.07130 0.25297 0.33061 0.37398 1.15966 0.83045 0.87966 0.71947 1.11208 0.92112 0.92603 0.30754 0.11501 0.15517 1.15906 0.83135 0.82326 0.71887 0.99118 1.07032 1.09496 0.18763 0.33769 0.37368 1.15907 0.83134 0.82405 0.71959 0.99055 1.07080 1.09376 0.18005 0.33976 0.37562 1.17424 0.81389 0.74255 0.48502 0.88032 0.88171 0.87398 -0.08665 0.02127 0.06657 1.17444 0.81390 0.76753 0.36146 0.93381 0.81323 0.80300 -0.09395 0.04760 0.07210 1.17449 0.81393 0.78103 0.33881 0.93712 0.79967 0.78969 -0.08136 0.15728 0.16624 1.17440 0.81397 0.75610 0.55744 0.94095 0.84278 0.81992 0.02615 0.18948 0.19958 1.17432 0.81414 0.74507 0.52627 0.89328 0.87709 0.86412 0.07173 0.21261 0.22744 1.17435 0.81419 0.74647 0.52797 0.91263 0.86402 0.84839 0.01603 0.18148 0.19673 1.17445 0.81413 0.75940 0.51748 0.93940 0.83705 0.81614 0.13937 0.08576 0.11804 1.17444 0.81428 0.78541 0.20344 0.88505 0.82710 0.81721 0.20794 0.10366 0.12088 1.17444 0.81427 0.78519 0.22290 0.88743 0.82624 0.81568 0.20470 0.12468 0.13300 0.51182 0.21418 0.51534 0.27366 0.51628 0.26000 0.51656 0.26347 0.45965 0.15692 0.49784 0.21515 0.48805 0.17856 0.49009 0.18541 0.48866 0.18022 0.48798 0.17950 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N N N C C C C C C C C C H H H H H H H H H H -0.250036 -0.128245 -0.682458 -0.126192 -0.587997 -0.584596 0.147084 0.306886 0.123121 -0.320774 -0.406072 -0.282261 -0.201214 0.060610 0.011471 0.273999 0.211009 0.223726 0.219972 0.383431 0.287015 0.333392 0.324497 0.331114 0.332520 0.00000 8.19550361e-01 -5.48547984e-01 -4.66446204e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0831 -1.3943 -1.1856 2.7729 -70.2177 -76.9337 -80.0566 2.1261 2.3180 15.6343 5.5183 -1.1977 -4.3206 2.1261 2.3180 15.6343 20.5972 -16.7053 5.0347 22.9521 -6.4671 -0.3578 19.4990 -9.8550 -2.6598 16.6072 -2873.8437 -657.0820 -571.1985 22.9033 -5.1227 31.9161 -179.8350 -11.2797 -205.0732 -552.3329 -567.6640 -121.9697 77.3758 6.4678 23.9971 0 -676.6524518 6.682E-9 8.13E-5 4.102693,-0.8904659,-3.2122271,1.5807116,1.7233821,11.6237017 C01 [X(C9H10N6)] 0.8195504 -0.548548 -0.4664462 @ 0.000070774 0.000030179 -0.000046467 -0.000090671 0.000031004 -0.000023318 -0.000241293 -0.000076731 0.000111791 -0.000015499 -0.000067339 -0.000024764 0.000002124 0.000005974 0.000053008 -0.000004609 -0.000042275 0.000017218 0.000056310 0.000110401 0.000021537 0.000077873 -0.000061520 -0.000338108 0.000021623 -0.000151493 0.000173751 -0.000020318 -0.000120231 0.000014017 0.000000947 0.000029082 0.000104295 0.000130661 -0.000011713 -0.000090061 0.000030518 -0.000092915 -0.000029371 0.000027084 0.000064769 0.000022246 -0.000111652 0.000033544 -0.000127230 0.000069924 0.000035073 -0.000003612 0.000037840 0.000003274 -0.000007015 0.000019296 -0.000039378 0.000011435 0.000035027 0.000006628 -0.000016769 -0.000028447 0.000133480 0.000077278 0.000046501 0.000143524 0.000072436 -0.000096590 0.000025199 0.000012683 0.000041086 0.000091869 0.000062574 -0.000075184 -0.000021014 -0.000006000 0.000016673 -0.000059390 -0.000041554 192.13649999999996 AuxInfo=1/0/N:12,13,10,11,7,8,9,14,15,3,5,6,1,2,4/E:(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:25N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s7;s1s2s7;s7;s8;s10;s11s12;s1s4s5;s2s4s6;s10;s11;s12;s13;s3;s3;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000273485 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.13649999999996 0 1 AuxInfo=1/0/N:12,13,10,11,7,8,9,14,15,3,5,6,1,2,4/E:(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:25N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s7;s1s2s7;s7;s8;s10;s11s12;s1s4s5;s2s4s6;s10;s11;s12;s13;s3;s3;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10006.inp" -scrdir="/scratch/" chk=000273485-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273485 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000353 0.000091 0.015109 0.006055 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.392497e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.3402683210 170 400 170 53 53 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.13649999999996 AuxInfo=1/0/N:12,13,10,11,7,8,9,14,15,3,5,6,1,2,4/E:(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:25N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s7;s1s2s7;s7;s8;s10;s11s12;s1s4s5;s2s4s6;s10;s11;s12;s13;s3;s3;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422797 0.000000 2.654131 4.336428 0.000000 2.439711 2.445758 5.092760 0.000000 2.347000 4.105475 4.417156 2.336403 0.000000 4.095661 2.338785 6.490003 2.340060 4.674568 0.000000 2.468348 2.440712 2.465275 4.255953 4.815013 4.779475 0.000000 2.939516 3.785698 1.380300 5.193581 5.130752 6.100633 1.446829 0.000000 1.385284 1.375728 2.966106 2.783256 3.591878 3.575623 1.472758 2.564746 0.000000 3.752558 2.796263 3.744895 5.084873 6.062053 4.957831 1.426547 2.471101 2.491228 0.000000 4.369287 4.913683 2.437683 6.569555 6.552958 7.252026 2.475097 1.432802 3.849505 2.814610 0.000000 4.941034 4.197088 4.246183 6.469223 7.285615 6.313901 2.475138 2.866054 3.797200 1.401993 2.452087 0.000000 5.179714 5.077170 3.721926 7.103543 7.486602 7.342643 2.850498 2.469030 4.321990 2.434203 1.401131 1.422844 0.000000 1.375587 2.732601 3.945804 1.366600 1.372894 3.548836 3.701488 4.313585 2.341508 4.832308 5.741282 6.124640 6.498611 0.000000 2.723959 1.368959 5.161787 1.375588 3.553696 1.371706 3.675637 4.891250 2.327196 4.165040 6.136477 5.566042 6.413588 2.295038 0.000000 4.020551 2.365603 4.612559 4.805496 6.182090 4.212769 2.153262 3.445399 2.640182 1.093633 3.907887 2.178720 3.437529 4.855332 3.674285 0.000000 5.032559 5.898747 2.660443 7.361061 7.045068 8.233843 3.465591 2.182202 4.739464 3.911883 1.097274 3.447596 2.171154 6.402321 7.060977 5.005121 0.000000 5.897400 4.818114 5.340706 7.202818 8.224559 6.725099 3.464789 3.960601 4.664198 2.173104 3.443387 1.094548 2.191225 7.005407 6.166301 2.523250 4.351558 0.000000 6.254794 6.143779 4.598235 8.199712 8.543798 8.380046 3.947075 3.456855 5.418514 3.429899 2.162407 2.188383 1.096589 7.584531 7.490301 4.351058 2.492068 2.526617 0.000000 1.808486 3.888322 1.037304 4.219760 3.380774 5.849644 2.603220 2.056626 2.538026 4.017386 3.351279 4.800867 4.523109 2.991194 4.485515 4.701176 3.688063 5.879840 5.479268 0.000000 3.584276 5.352905 1.016915 6.017766 5.080696 7.498267 3.387158 2.087667 3.983011 4.556851 2.638031 4.830460 4.032728 4.802973 6.161830 5.499123 2.421467 5.908692 4.732394 1.812012 0.000000 3.268271 4.683721 5.433854 2.504846 1.016703 4.766480 5.714095 6.121447 4.401717 6.892774 7.548809 8.165742 8.443407 2.064420 3.864418 6.902964 8.059369 9.065384 9.511106 4.397414 6.086049 0.000000 2.532787 4.691699 3.983335 3.264066 1.015929 5.574937 4.906868 4.927817 3.906969 6.259618 6.298278 7.367219 7.372829 2.075296 4.366925 6.547134 6.643410 8.370969 8.384601 2.969248 4.484351 1.772182 0.000000 4.679172 3.263195 7.211621 2.512551 4.771058 1.016528 5.686206 6.950835 4.390952 5.953379 8.160386 7.319283 8.318086 3.862927 2.068537 5.228355 9.111377 7.741619 9.366326 6.480495 8.201882 4.643778 5.745614 0.000000 4.671672 2.510306 6.841785 3.264054 5.570342 1.016535 4.847141 6.254439 3.875763 4.726168 7.263989 5.996860 7.158979 4.356702 2.065198 3.824370 8.301469 6.253594 8.142245 6.326818 7.858671 5.738543 6.422333 1.776126 0.000000 C9H10N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.13649999999996 AuxInfo=1/0/N:12,13,10,11,7,8,9,14,15,3,5,6,1,2,4/E:(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,15.2/rA:25N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s3s7;s1s2s7;s7;s8;s10;s11s12;s1s4s5;s2s4s6;s10;s11;s12;s13;s3;s3;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1484007 0.4066827 0.3003289 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= 6105 NPrTT= 31720 LenC2= 5613 LenP2D= 19157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.36D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -676.394447230674 -676.490077882753 -0.095630652079 -676.634282252036 -0.144204369284 -676.635901802953 -0.001619550917 -676.650706081893 -0.014804278940 -676.652247569026 -0.001541487132 -676.652356669989 -0.000109100963 -676.652360038969 -0.000003368980 -676.652363424273 -0.000003385303 -676.652456216336 -0.000092792064 -676.652456389989 -0.000000173653 -676.652456373045 0.000000016944 -676.652456485821 -0.000000112776 -676.652456494966 -0.000000009145 -676.652456495327 -0.000000000361 -676.652456495385 -0.000000000057 -676.652456495392 -0.000000000008 -676.652456495 17 6.734767529815e+02 -3.434064359866e+03 1.155594882068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147940. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.95D-15 1.28D-09 XBig12= 6.33D+02 1.59D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 1.26D+02 1.77D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 6.39D-01 8.20D-02. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 4.25D-04 2.37D-03. 61 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 6.34D-08 2.55D-05. 11 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 5.39D-12 2.12D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 8.85D-16 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.516 0.950 175.084 0.021 0.062 57.210 432.030 9.712 403.402 0.062 0.193 85.109 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1148.800S 2018-03-13T07:26:19.000+01:00 -14.02230 -14.01725 -13.99416 -13.99089 -13.98723 -13.98457 -10.01077 -10.00618 -9.97628 -9.94633 -9.90118 -9.89885 -9.89137 -9.88920 -9.88395 -0.94126 -0.87374 -0.84738 -0.82727 -0.79661 -0.77884 -0.74773 -0.68158 -0.64715 -0.60565 -0.60116 -0.54851 -0.53951 -0.52077 -0.50198 -0.47669 -0.46382 -0.45568 -0.43403 -0.42370 -0.41441 -0.40586 -0.37756 -0.37374 -0.36311 -0.34089 -0.33439 -0.31466 -0.29768 -0.29660 -0.29366 -0.26205 -0.21987 -0.21414 -0.21074 -0.20680 -0.20441 -0.16384 -0.07133 -0.03249 -0.00963 0.00656 0.05974 0.07070 0.08050 0.08490 0.10315 0.11442 0.11725 0.13669 0.14336 0.14820 0.16468 0.16990 0.17204 0.19109 0.20615 0.20859 0.22984 0.23122 0.24065 0.24553 0.26164 0.26605 0.28665 0.29029 0.29287 0.30744 0.30932 0.32774 0.33732 0.33859 0.34525 0.35220 0.35331 0.36449 0.38021 0.38540 0.40001 0.40104 0.40134 0.40677 0.41469 0.42219 0.43937 0.44059 0.44687 0.45374 0.45683 0.48593 0.50279 0.50323 0.50972 0.51609 0.53874 0.55378 0.57489 0.57927 0.59455 0.61888 0.62879 0.63153 0.64202 0.65333 0.66786 0.70367 0.71490 0.72760 0.75973 0.76404 0.79606 0.80385 0.82798 0.87183 0.89614 0.91016 0.91671 0.93122 0.93224 0.96003 0.97387 1.00659 1.01286 1.06660 1.07806 1.12110 1.14134 1.15553 1.17727 1.21469 1.22386 1.24966 1.30042 1.33534 1.36159 1.39320 1.43906 1.45870 1.50334 1.55004 22.30692 22.44829 22.45718 22.53249 22.59329 22.62402 22.69139 22.72138 22.79194 31.44724 31.45797 31.51467 31.52136 31.54598 31.59559 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N N N C C C C C C C C C H H H H H H H H H H -0.250079 -0.128218 -0.682441 -0.126099 -0.588013 -0.584567 0.147092 0.306940 0.123052 -0.320846 -0.406040 -0.282261 -0.201282 0.060618 0.011447 0.274003 0.210995 0.223730 0.220011 0.383428 0.287023 0.333397 0.324494 0.331114 0.332500 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 15 N N N N N N C C C C C C C C C -0.250079 -0.128218 -0.011990 -0.126099 0.069879 0.079047 0.147092 0.306940 0.123052 -0.046843 -0.195044 -0.058531 0.018729 0.060618 0.011447 0.00000 -8.05466937e-01 7.35815741e-01 4.29519611e-03 2.33515813e+02 9.50258830e-01 1.75084094e+02 2.14614626e-02 6.19908581e-02 5.72099252e+01 -4.7893 0.0005 0.0007 0.0007 5.6082 8.3338 48.3795 81.6124 143.8745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.3795 81.6120 143.8744 171.0580 186.8070 200.2500 267.0041 272.6301 312.8486 345.4193 423.7062 438.2039 454.1504 459.9743 481.4732 520.6655 530.9032 534.6037 546.2821 548.3258 576.1831 595.2397 651.9241 683.3916 710.5619 755.9050 762.7012 799.7446 814.9704 853.7406 864.3499 877.1515 916.5267 962.6662 982.1528 989.7112 997.6653 1031.7582 1064.9456 1127.6922 1144.3809 1167.4061 1173.8983 1248.7759 1278.5567 1333.5438 1362.6385 1385.3944 1419.3420 1463.4980 1477.0111 1492.3335 1510.2064 1514.9704 1550.8018 1592.2068 1597.9581 1627.5477 1632.4138 3114.3442 3135.3879 3153.0393 3173.4297 3217.7958 3555.6444 3558.4845 3628.4178 3716.5108 3717.1351 4.5179 5.2262 4.6659 5.7140 5.4566 7.4451 4.1811 4.1094 4.2231 3.6435 1.4851 3.0449 1.7567 1.3000 1.2428 3.4994 2.1115 1.2860 6.2735 1.0459 7.7095 7.2216 6.2211 4.4782 10.4289 3.3839 1.4971 4.0472 5.4835 1.6911 1.2028 4.7198 11.0722 1.3504 2.3435 1.3273 3.5477 2.0981 1.7467 2.4775 1.4542 2.0887 1.1183 5.0243 2.0425 2.0098 3.9315 4.2688 7.4783 3.0836 4.2835 3.4305 2.1670 4.6192 2.0137 1.9994 1.4391 4.3557 2.4735 1.0860 1.0913 1.0936 1.0974 1.0649 1.0440 1.0445 1.0878 1.1058 1.1056 0.0062 0.0205 0.0569 0.0985 0.1122 0.1759 0.1756 0.1800 0.2435 0.2561 0.1571 0.3445 0.2135 0.1621 0.1697 0.5589 0.3507 0.2165 1.1030 0.1853 1.5080 1.5075 1.5578 1.2322 3.1024 1.1392 0.5131 1.5251 2.1458 0.7262 0.5294 2.1396 5.4799 0.7373 1.3319 0.7660 2.0805 1.3159 1.1671 1.8563 1.1221 1.6772 0.9080 4.6164 1.9673 2.1058 4.3010 4.8273 8.8762 3.8912 5.5058 4.5013 2.9119 6.2463 2.8534 2.9864 2.1651 6.7979 3.8835 6.2063 6.3208 6.4057 6.5114 6.4964 7.7769 7.7928 8.4378 8.9993 9.0002 0.0188 4.0877 1.0534 0.0002 16.3205 0.1599 1.2253 0.9282 5.6184 8.9315 11.3844 6.9852 21.0790 253.4686 390.1875 3.1537 47.0803 31.4753 0.3755 2.3422 5.3270 11.9258 9.3573 0.7042 1.3031 0.9283 143.7228 0.0236 2.5746 12.0341 90.9458 16.5050 0.5102 2.0442 1.4295 0.4193 3.6528 4.0590 19.8389 0.8051 1.6009 12.8353 30.4470 11.2263 65.2822 72.8580 295.3029 9.3950 2.9189 13.8650 641.0831 261.4609 161.6665 649.0066 20.3090 157.2192 688.8040 307.0267 87.5438 8.7069 27.7102 21.0688 20.8159 252.4349 126.4995 88.4375 52.2341 36.4765 49.8213 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.26 0.00 0.00 -0.02 0.00 0.00 -0.23 0.00 0.00 0.21 0.00 0.00 -0.02 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 -0.18 0.00 0.00 0.11 0.00 0.00 -0.20 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 0.08 0.00 0.00 -0.27 0.00 0.00 0.22 0.00 0.00 -0.34 0.00 0.00 -0.07 0.00 0.00 0.18 0.00 0.00 0.38 0.00 0.00 -0.26 0.00 0.00 -0.32 0.00 0.00 0.22 0.00 0.00 0.28 0.00 0.00 0.18 0.00 0.00 0.16 0.00 0.00 0.11 0.00 0.00 -0.17 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 0.19 0.00 0.00 0.04 0.00 0.00 0.21 0.00 0.00 0.18 0.00 0.00 -0.21 0.00 0.00 -0.04 0.00 0.00 -0.26 0.00 0.00 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