Gaussian 09 GINC-KIMIK2063 CBGUSER 000035071 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 227.58949999999987 0 1 AuxInfo=1/0/N:14,13,12,11,10,8,15,16,9,1,6,7,2,5,3,4/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:25ClNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s2s3s4;s1s8;s8;s10;s11;s12s13;s3s5s6;s4s5s7;s2;s11;s12;s13;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15076.inp" -scrdir="/scratch/" chk=000035071.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035071 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 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 3 2 2 2 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 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 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 10 8 9 17 9 15 9 16 15 16 15 22 23 16 24 25 10 11 12 13 18 14 19 14 20 21 1.7274 1.4131 1.4064 1.0157 1.3451 1.3428 1.3449 1.3428 1.3427 1.3428 1.4118 1.0106 1.0106 1.4116 1.0106 1.0107 1.3949 1.395 1.3949 1.3949 1.0846 1.3948 1.0871 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 9 15 15 15 22 16 16 24 2 2 10 2 2 3 1 1 8 8 8 13 10 10 14 11 11 14 12 12 13 3 3 5 4 4 5 2 2 2 3 4 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 16 16 16 9 17 17 15 16 16 22 23 23 24 25 25 10 11 11 3 4 4 8 12 12 13 18 18 14 19 19 14 20 20 13 21 21 5 6 6 5 7 7 132.5546 114.0996 112.8572 113.5578 113.5679 113.3745 119.4601 119.4616 121.0783 119.4746 119.4441 121.0813 121.3373 118.6781 119.9846 116.8668 116.8844 126.2487 121.5088 118.4865 120.0046 120.0099 122.7907 117.1261 120.0012 120.9279 119.0709 119.9976 120.0461 119.9524 120.0021 120.0079 119.9898 126.6316 116.6877 116.6807 126.6195 116.6898 116.6907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 17 17 8 8 17 17 15 15 9 9 16 16 9 9 16 16 15 15 22 22 23 23 24 24 25 25 2 2 11 11 2 2 10 10 1 1 8 8 8 8 18 18 10 10 19 19 11 11 20 20 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 8 9 9 9 9 9 9 15 15 9 9 16 16 15 15 16 16 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 11 10 11 3 4 3 4 2 4 5 6 2 3 5 7 3 6 4 7 3 5 3 5 4 5 4 5 1 12 1 12 13 18 13 18 14 19 14 19 14 20 14 20 13 21 13 21 12 21 12 21 -149.9961 29.9622 21.2444 -158.7973 -179.9575 0.0642 8.7192 -171.2591 -179.9608 0.0152 -0.0058 179.9689 179.9527 -0.0232 0.0237 -179.9371 0.0061 -179.9686 -0.0159 179.9449 -179.9909 -0.0137 0.0199 179.9971 -179.9976 0.0376 -0.0611 179.9741 -0.0291 179.9462 -179.9868 -0.0115 -179.9576 3.2472 0.0013 -176.794 179.9971 -0.0542 0.021 179.9697 -0.0007 -179.2813 176.9725 -2.3082 -0.0204 179.8242 -179.97 -0.1254 0.0102 -179.8344 179.2915 -0.5531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7021 NPrTT= 35873 LenC2= 6226 LenP2D= 20689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.80D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00574 0.01329 0.01536 0.01537 0.01541 0.01544 0.01621 0.01963 0.02064 0.02079 0.02153 0.02156 0.02156 0.02157 0.02158 0.02159 0.02183 0.02223 0.02399 0.02428 0.02449 0.04918 0.14590 0.15972 0.15996 0.16000 0.16000 0.16001 0.16002 0.16004 0.16066 0.19350 0.22015 0.22654 0.23488 0.24950 0.24975 0.24998 0.25000 0.25021 0.25105 0.25816 0.27944 0.35161 0.35264 0.35290 0.35324 0.39458 0.42220 0.42443 0.43724 0.43952 0.45062 0.45795 0.45850 0.45867 0.45872 0.45874 0.46141 0.46480 0.47496 0.49199 0.51259 0.51699 0.55096 0.55749 0.56198 0.56720 0.62299 RFO step: Lambda=-2.22298089D-06. 1 2 3 0.00186576 0.00000995 0.00000000 0.00000350 0.00000300 0.00000300 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 3.47961 2.65873 2.62116 1.93929 2.59899 2.58792 2.58132 2.60514 2.59907 2.58461 2.59103 1.92061 1.92069 2.59154 1.92078 1.92027 2.69223 2.69189 2.64990 2.66288 2.06205 2.67233 2.06662 2.67064 2.07010 2.06803 2.29159 2.03020 1.96137 1.99778 1.99099 1.98934 2.07853 2.08039 2.12426 2.07748 2.08313 2.12258 2.07430 2.16811 2.04077 1.97415 2.11557 2.19346 2.07669 2.06065 2.14585 2.10425 2.04911 2.12982 2.07916 2.09065 2.11337 2.11539 2.07592 2.09187 2.08095 2.09053 2.11170 2.19409 2.04728 2.04181 2.20071 2.03601 2.04646 -3.13895 0.00258 -0.00380 3.13772 3.13521 -0.00868 -0.00014 3.13916 3.13793 -0.00125 0.00149 -3.13956 -3.13909 -0.00010 0.00145 -3.14041 -0.00036 3.14070 -0.00125 3.14061 -3.14034 0.00175 -0.00066 3.14142 -3.14060 0.00075 -0.00063 3.14072 0.00084 3.14092 -3.14069 -0.00061 -3.14100 0.00194 0.00053 -3.13972 3.14048 -0.00099 0.00038 -3.14109 -0.00024 3.14132 3.13994 -0.00168 -0.00005 3.14139 3.14141 -0.00033 -0.00001 -3.14145 -3.14157 0.00017 -0.00035 0.00017 -0.00022 0.00002 0.00011 0.00027 0.00024 0.00018 0.00015 0.00030 -0.00041 0.00004 0.00003 -0.00042 0.00003 0.00004 0.00025 -0.00003 0.00018 0.00009 0.00003 -0.00002 0.00007 0.00016 0.00003 0.00005 -0.00009 0.00011 -0.00002 0.00003 -0.00006 -0.00008 -0.00003 -0.00002 0.00004 -0.00002 -0.00004 0.00005 -0.00020 0.00010 0.00010 -0.00014 0.00013 0.00001 0.00003 0.00014 -0.00017 0.00000 -0.00008 0.00008 0.00009 -0.00010 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00008 -0.00002 -0.00006 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00008 -0.00003 0.00003 0.00007 -0.00001 -0.00001 -0.00004 -0.00006 0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00160 0.00056 -0.00030 -0.00001 0.00002 0.00030 0.00033 0.00018 0.00018 0.00046 -0.00029 0.00005 0.00004 -0.00021 0.00004 0.00006 0.00035 -0.00014 0.00036 0.00012 -0.00007 -0.00009 0.00016 0.00031 0.00007 0.00010 -0.00049 0.00066 -0.00014 0.00040 0.00012 0.00028 -0.00017 0.00000 0.00017 0.00002 -0.00021 0.00018 -0.00014 -0.00031 0.00044 0.00003 0.00019 -0.00018 0.00036 0.00033 -0.00069 0.00005 0.00023 -0.00030 0.00036 -0.00024 -0.00013 -0.00024 0.00012 0.00013 0.00007 -0.00012 0.00004 -0.00041 0.00015 0.00026 -0.00020 0.00013 0.00008 -0.00092 -0.00015 0.00304 0.00381 0.00252 0.00359 -0.00133 -0.00026 0.00167 0.00055 -0.00134 -0.00055 -0.00105 0.00016 -0.00021 -0.00099 0.00129 0.00050 -0.00045 0.00033 -0.00084 -0.00012 -0.00014 0.00059 0.00034 -0.00037 -0.00013 -0.00084 0.00020 0.00087 -0.00050 0.00017 -0.00069 -0.00186 0.00006 -0.00111 0.00037 0.00005 -0.00030 -0.00062 -0.00015 -0.00081 0.00108 0.00042 0.00019 0.00050 0.00051 0.00083 0.00003 -0.00029 0.00070 0.00038 -0.00059 -0.00004 -0.00030 0.00002 0.00014 0.00021 0.00020 0.00018 0.00012 0.00018 -0.00066 0.00005 0.00001 -0.00073 0.00002 0.00004 0.00033 -0.00007 0.00014 0.00008 0.00017 -0.00004 0.00009 0.00007 0.00002 0.00005 -0.00006 0.00015 -0.00009 -0.00026 -0.00038 -0.00060 -0.00004 -0.00011 0.00015 -0.00010 -0.00009 0.00019 -0.00079 0.00050 0.00029 -0.00053 0.00033 0.00020 0.00004 0.00040 -0.00044 -0.00010 -0.00063 0.00073 0.00028 -0.00045 0.00017 0.00003 -0.00006 0.00003 -0.00005 -0.00006 0.00011 0.00046 -0.00019 -0.00027 0.00058 -0.00020 -0.00038 -0.00317 -0.00459 -0.00096 -0.00238 0.00212 0.00402 -0.00003 0.00187 0.00153 -0.00047 0.00064 -0.00210 -0.00135 0.00081 -0.00139 0.00093 -0.00113 0.00161 0.00153 -0.00080 0.00069 -0.00180 0.00112 -0.00137 -0.00143 0.00068 -0.00058 0.00153 -0.00086 -0.00050 0.00045 0.00082 0.00068 0.00072 -0.00072 -0.00068 0.00003 0.00012 -0.00033 -0.00024 0.00016 0.00100 0.00012 0.00095 -0.00026 -0.00032 -0.00036 -0.00041 0.00034 0.00040 -0.00049 -0.00044 -0.00220 0.00051 -0.00060 0.00001 0.00017 0.00051 0.00053 0.00037 0.00030 0.00064 -0.00095 0.00010 0.00005 -0.00094 0.00006 0.00010 0.00068 -0.00021 0.00051 0.00020 0.00011 -0.00013 0.00025 0.00038 0.00009 0.00015 -0.00056 0.00080 -0.00023 0.00014 -0.00026 -0.00032 -0.00021 -0.00010 0.00032 -0.00007 -0.00030 0.00037 -0.00092 0.00019 0.00073 -0.00051 0.00051 0.00001 0.00040 0.00073 -0.00113 -0.00004 -0.00040 0.00044 0.00064 -0.00068 0.00004 -0.00021 0.00006 0.00015 0.00002 -0.00018 0.00016 0.00005 -0.00004 -0.00001 0.00038 -0.00007 -0.00031 -0.00409 -0.00475 0.00209 0.00143 0.00464 0.00761 -0.00135 0.00162 0.00321 0.00008 -0.00070 -0.00265 -0.00240 0.00097 -0.00160 -0.00006 0.00017 0.00211 0.00108 -0.00047 -0.00015 -0.00192 0.00099 -0.00079 -0.00109 0.00031 -0.00071 0.00069 -0.00066 0.00037 -0.00005 0.00099 -0.00001 -0.00114 -0.00066 -0.00179 0.00040 0.00017 -0.00063 -0.00085 0.00001 0.00018 0.00119 0.00136 -0.00007 0.00019 0.00016 0.00042 0.00037 0.00011 0.00020 -0.00006 3.47742 2.65924 2.62056 1.93930 2.59916 2.58843 2.58185 2.60551 2.59936 2.58525 2.59008 1.92071 1.92075 2.59060 1.92084 1.92037 2.69291 2.69168 2.65041 2.66308 2.06216 2.67220 2.06687 2.67102 2.07019 2.06818 2.29104 2.03101 1.96114 1.99792 1.99073 1.98902 2.07832 2.08028 2.12458 2.07740 2.08283 2.12295 2.07338 2.16831 2.04149 1.97364 2.11607 2.19347 2.07709 2.06139 2.14471 2.10421 2.04871 2.13026 2.07980 2.08997 2.11341 2.11518 2.07598 2.09202 2.08097 2.09035 2.11186 2.19414 2.04724 2.04181 2.20109 2.03594 2.04616 3.14015 -0.00217 -0.00171 3.13916 3.13984 -0.00107 -0.00149 3.14077 3.14113 -0.00117 0.00080 3.14098 -3.14149 0.00087 -0.00015 -3.14047 -0.00019 -3.14038 -0.00016 3.14015 -3.14049 -0.00018 0.00033 3.14063 3.14150 0.00107 -0.00134 3.14141 0.00018 3.14130 -3.14074 0.00038 -3.14101 0.00080 -0.00014 -3.14151 3.14087 -0.00082 -0.00025 3.14124 -0.00023 3.14151 3.14114 -0.00032 -0.00013 3.14158 3.14157 0.00009 0.00036 -3.14134 -3.14137 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000418 0.000103 0.006657 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.721335e-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 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 10 11 11 12 12 13 13 14 10 8 9 17 9 15 9 16 15 16 15 22 23 16 24 25 10 11 12 13 18 14 19 14 20 21 1.8413 1.4069 1.3871 1.0262 1.3753 1.3695 1.366 1.3786 1.3754 1.3677 1.3711 1.0163 1.0164 1.3714 1.0164 1.0162 1.4247 1.4245 1.4023 1.4091 1.0912 1.4141 1.0936 1.4132 1.0955 1.0944 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 8 8 9 9 9 15 15 15 22 16 16 24 2 2 10 2 2 3 1 1 8 8 8 13 10 10 14 11 11 14 12 12 13 3 3 5 4 4 5 2 2 2 3 4 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 16 16 16 9 17 17 15 16 16 22 23 23 24 25 25 10 11 11 3 4 4 8 12 12 13 18 18 14 19 19 14 20 20 13 21 21 5 6 6 5 7 7 131.2986 116.3221 112.3784 114.4642 114.0753 113.9809 119.0912 119.1974 121.7113 119.0306 119.3545 121.6149 118.8489 124.2238 116.9273 113.1107 121.2132 125.6759 118.9853 118.0667 122.9479 120.5648 117.4053 122.0298 119.1273 119.7856 121.0872 121.2031 118.9416 119.8553 119.2296 119.7788 120.9917 125.7122 117.3004 116.9874 126.0913 116.6549 117.2537 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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|-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 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 9 9 17 17 8 8 17 17 15 15 9 9 16 16 9 9 16 16 15 15 22 22 23 23 24 24 25 25 2 2 11 11 2 2 10 10 1 1 8 8 8 8 18 18 10 10 19 19 11 11 20 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 8 9 9 9 9 9 9 15 15 9 9 16 16 15 15 16 16 15 15 15 15 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 11 10 11 3 4 3 4 2 4 5 6 2 3 5 7 3 6 4 7 3 5 3 5 4 5 4 5 1 12 1 12 13 18 13 18 14 19 14 19 14 20 14 20 13 21 13 21 12 21 12 180.1514 0.1476 -0.2179 179.7783 179.6341 -0.4975 -0.008 179.8604 179.79 -0.0714 0.0856 180.1165 -179.8565 -0.0055 0.0833 -179.932 -0.0203 -180.0512 -0.0714 179.944 -179.9281 0.1001 -0.0378 179.9903 180.0571 0.0432 -0.0364 179.9497 0.048 179.9617 -179.9485 -0.0347 -179.966 0.1111 0.0302 -179.8926 179.9361 -0.0568 0.0215 180.0286 -0.0138 179.9846 179.9054 -0.0962 -0.0031 179.9884 179.9897 -0.0188 -0.0005 -179.9919 -179.9988 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.58949999999987 AuxInfo=1/0/N:14,13,12,11,10,8,15,16,9,1,6,7,2,5,3,4/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:25ClNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s2s3s4;s1s8;s8;s10;s11;s12s13;s3s5s6;s4s5s7;s2;s11;s12;s13;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.044277 0.000000 4.900038 2.344585 0.000000 5.186832 2.344718 2.399450 0.000000 6.908959 4.092468 2.399478 2.399463 0.000000 7.069617 4.689203 2.345047 4.092806 2.344891 0.000000 7.458400 4.689145 4.092712 2.344858 2.344890 4.689355 0.000000 2.729192 1.413093 3.720464 2.974520 5.154418 6.052182 5.183295 0.000000 4.325622 1.406446 1.345051 1.344946 2.686022 3.541811 3.541577 2.581299 0.000000 1.727400 2.448070 4.741895 4.274772 6.387415 7.072223 6.463823 1.394948 3.765284 0.000000 4.019619 2.415544 4.388657 2.908785 5.265132 6.593667 4.729688 1.395005 3.094769 2.415983 0.000000 2.688531 3.718353 6.045220 5.225965 7.495305 8.381306 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109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 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227.58949999999987 AuxInfo=1/0/N:14,13,12,11,10,8,15,16,9,1,6,7,2,5,3,4/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:25ClNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s2s3s4;s1s8;s8;s10;s11;s12s13;s3s5s6;s4s5s7;s2;s11;s12;s13;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019600 0.000000 4.777191 2.304995 0.000000 5.399901 2.398657 2.438992 0.000000 7.016275 4.129782 2.442529 2.447971 0.000000 6.907806 4.645410 2.340475 4.113627 2.341604 0.000000 7.740210 4.735060 4.105461 2.340396 2.338631 4.678470 0.000000 2.821807 1.406940 3.680355 3.025556 5.207458 6.011928 5.266025 0.000000 4.350963 1.387058 1.375328 1.365973 2.745173 3.563169 3.552809 2.545454 0.000000 1.841332 2.437915 4.700334 4.434455 6.514273 7.027983 6.690625 1.424668 3.781869 0.000000 4.131871 2.502605 4.466040 2.953457 5.386517 6.680694 4.807409 1.424486 3.126494 2.428358 0.000000 2.790439 3.744139 6.042096 5.442632 7.690338 8.380319 7.554463 2.483769 5.014717 1.402268 2.833958 0.000000 4.628002 3.774547 5.855713 4.306866 6.753629 8.088249 5.937093 2.460951 4.530037 2.786804 1.409133 2.439020 0.000000 4.113839 4.271090 6.536389 5.392654 7.797238 8.854951 7.230564 2.865719 5.322058 2.428289 2.458929 1.414136 1.413241 0.000000 6.146216 3.542089 1.369466 2.742513 1.375367 1.371115 3.557538 4.836257 2.308017 5.977196 5.376250 7.275866 6.785190 7.629598 0.000000 6.619866 3.603487 2.734100 1.378583 1.367719 3.553631 1.371382 4.391818 2.302770 5.787848 4.284308 6.820986 5.589909 6.739365 2.300301 0.000000 2.453970 1.026226 2.339040 3.265101 4.577362 4.568940 5.552560 2.076792 2.015177 2.570411 3.390063 3.971232 4.537740 4.782854 3.703095 4.316970 0.000000 4.977910 2.725000 4.198472 2.204318 4.636890 6.224385 3.773913 2.156564 2.826166 3.409926 1.091191 3.924910 2.192568 3.457158 4.867176 3.415471 3.734906 0.000000 2.891906 4.602531 6.854637 6.472069 8.653187 9.171247 8.625175 3.464099 5.935820 2.164698 3.927372 1.093609 3.439666 2.189250 8.141394 7.846779 4.642604 5.018157 0.000000 5.723451 4.660647 6.576907 4.721397 7.141454 8.709370 5.971486 3.445278 5.210844 3.882230 2.163251 3.433401 1.095451 2.176838 7.364878 5.875293 5.504578 2.518191 4.350886 0.000000 4.966279 5.365242 7.629103 6.405952 8.832150 9.944326 8.124909 3.960070 6.403519 3.420578 3.452653 2.175912 2.188053 1.094354 8.709155 7.729714 5.855972 4.368707 2.522360 2.522095 0.000000 7.911929 5.549962 3.263155 4.692814 2.512167 1.016343 4.772023 6.882444 4.370723 7.962826 7.435553 9.294085 8.843507 9.692606 2.065908 3.864381 5.548391 6.875130 10.117655 9.388383 10.773873 0.000000 6.591505 4.723072 2.516729 4.693829 3.266423 1.016387 5.575736 6.128231 3.877521 6.976814 6.982692 8.366339 8.369745 8.993760 2.067035 4.363693 4.423345 6.671738 9.064385 9.088152 10.088044 1.775378 0.000000 8.644849 5.626161 4.687286 3.265503 2.512346 4.775093 1.016430 6.246875 4.364104 7.669637 5.823658 8.562571 6.945378 8.245874 3.872069 2.065596 6.379277 4.788830 9.629403 6.943346 9.133423 4.649771 5.747892 0.000000 7.756862 4.842357 4.684538 2.511967 3.262795 5.574929 1.016163 5.098011 3.863079 6.504076 4.381321 7.204625 5.349007 6.707683 4.365962 2.068705 5.763722 3.295580 8.294404 5.233737 7.523937 5.744269 6.423364 1.774424 0.000000 0.8422722 0.2680415 0.2033340 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= 182 182 182 182 182 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= 7021 NPrTT= 35873 LenC2= 6203 LenP2D= 20536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.78D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 181 181 181 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1135.68821035417 -1135.72540801708 -0.037197662913 -1135.97195794264 -0.246549925559 -1135.97234552047 -0.000387577834 -1136.00608661792 -0.033741097448 -1136.00708425744 -0.000997639523 -1136.00717790670 -0.000093649258 -1136.00719438643 -0.000016479724 -1136.00719665272 -0.000002266292 -1136.00711448296 0.000082169753 -1136.00711462593 -0.000000142961 -1136.00711456724 0.000000058686 -1136.00711481006 -0.000000242820 -1136.00711481332 -0.000000003258 -1136.00711481349 -0.000000000168 -1136.00711481349 -0.000000000007 -1136.00711481351 -0.000000000019 -1136.00711481 17 1.132356968270e+03 -4.926328813231e+03 1.529368519020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.92319123e-01 -6.01687731e-01 1.02179306e-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 17 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.005010376 0.044025487 -0.010469855 0.010121562 0.017695035 -0.001252310 -0.011408434 0.021756872 0.004496795 -0.011988328 -0.012011943 -0.000786084 0.020728596 -0.008103341 -0.002259476 -0.023861512 -0.018745088 -0.003060167 -0.005318985 0.028837370 0.006908633 0.039260017 -0.005637113 0.001750638 -0.047116641 -0.000293109 0.003484630 -0.012873866 -0.025408832 0.004281972 -0.008328139 -0.022514200 0.009497728 -0.009875515 0.001943031 -0.001016719 0.000674766 -0.006306957 0.001659942 -0.011478780 -0.006342938 -0.001802538 0.048988845 0.039536647 0.006187646 0.012235005 -0.059559249 -0.013919619 0.003936405 0.009380494 0.000556717 0.007798821 0.004684026 -0.002680522 -0.002403816 0.005196944 -0.001810439 0.000188272 -0.005861346 0.001896479 -0.005980808 -0.001745059 -0.000909480 0.003976077 -0.003572146 -0.000934114 -0.002706304 0.004568264 0.001096560 0.005408966 0.000148703 -0.000294318 -0.004986579 -0.001671552 -0.000622096 0.059559249 0.016199388 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1136.02752927035 -1136.02765704087 -0.000127770521 -1136.02765674206 0.000000298816 -1136.02762444389 0.000032298163 -1136.02762396568 0.000000478212 -1136.02762473929 -0.000000773612 -1136.02762478098 -0.000000041682 -1136.02762478821 -0.000000007235 -1136.02762478849 -0.000000000277 -1136.02762478860 -0.000000000116 -1136.02762478859 0.000000000010 -1136.02762479 11 1.131620878433e+03 -4.897331689211e+03 1.515349983416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V -100.709499 -14.040412 -14.022403 -14.020079 -13.993992 -13.991469 -13.991292 -10.012526 -10.011774 -10.010736 -9.966826 -9.966117 -9.918486 -9.909970 -9.909654 -9.903423 -9.188449 -7.013886 -7.000697 -7.000289 -0.952134 -0.894643 -0.876761 -0.835907 -0.803691 -0.789889 -0.786790 -0.758832 -0.687261 -0.668906 -0.615600 -0.607127 -0.559458 -0.558154 -0.531386 -0.515458 -0.488607 -0.485295 -0.448929 -0.437530 -0.428017 -0.425792 -0.416292 -0.402550 -0.392463 -0.381975 -0.371871 -0.336577 -0.336395 -0.331481 -0.319548 -0.304128 -0.289987 -0.278281 -0.266237 -0.223957 -0.218822 -0.215128 -0.213391 -0.211999 -0.189954 -0.056339 -0.042932 -0.033504 -0.023757 -0.010948 0.063118 0.068276 0.083165 0.091709 0.103797 0.106277 0.113468 0.119821 0.132875 0.140670 0.160159 0.164941 0.172916 0.178483 0.196723 0.212709 0.220588 0.233202 0.235771 0.245881 0.262700 0.267631 0.273074 0.278279 0.284588 0.306531 0.318326 0.318603 0.333978 0.335055 0.343886 0.349752 0.354471 0.359104 0.369174 0.370231 0.376589 0.389137 0.390837 0.395061 0.411331 0.420798 0.421401 0.425967 0.446558 0.452886 0.472580 0.478609 0.479401 0.498400 0.509575 0.531418 0.535497 0.545892 0.572709 0.581043 0.589322 0.596082 0.612027 0.617336 0.624233 0.643052 0.658939 0.682655 0.696550 0.706225 0.728188 0.729093 0.733599 0.763928 0.789227 0.810924 0.826016 0.847624 0.872851 0.881999 0.895621 0.918141 0.923614 0.927658 0.942096 0.962110 0.998956 1.022403 1.032719 1.065205 1.098140 1.132304 1.142599 1.196060 1.236732 1.260546 1.278488 1.345153 1.363246 1.380819 1.436411 1.465663 1.481457 1.517890 5.872080 5.908042 5.927179 8.842556 22.271309 22.422111 22.449655 22.455132 22.542642 22.574588 22.643472 22.667977 22.771770 31.446457 31.455686 31.484044 31.521899 31.539624 31.561948 217.746999 137.016876 22.044291 22.045782 22.045824 22.045305 22.045552 22.045902 15.957929 15.957507 15.958044 15.956640 15.955327 15.954997 15.955737 15.956116 15.954140 21.398242 20.479736 20.496739 20.497937 1.807361 1.915106 1.950076 1.946689 2.056268 2.145747 2.200328 2.124132 1.725110 1.973887 1.748151 1.823523 1.607489 1.548828 1.585398 1.570887 1.449582 1.490487 1.460581 1.685824 1.773818 1.785112 1.166217 1.554812 1.550448 1.490310 1.179467 1.363127 1.493869 1.334982 1.673040 1.834430 1.803992 2.364492 1.401651 1.461630 1.745010 1.902027 1.932347 1.775080 1.640502 1.727123 1.518874 1.942668 2.679884 1.846061 1.433531 1.371587 2.277699 1.541686 1.898260 1.352461 1.369940 1.415282 1.268573 1.337824 2.083291 1.829142 1.799668 1.680022 1.661661 1.341102 1.465662 1.433087 1.161989 1.475885 1.671692 1.727533 1.274347 1.603832 1.632873 1.484723 1.393345 1.850917 1.384294 2.005321 1.596588 1.425473 2.314315 1.864532 1.864793 1.435216 1.722490 2.224206 1.529372 2.334581 2.036188 1.614422 2.382980 1.984723 2.484997 2.301574 2.414009 2.566245 1.952634 1.709881 3.519508 2.710854 2.010028 3.745015 2.102377 2.403973 2.158829 1.985531 3.240831 2.218354 2.251150 2.076540 2.241814 3.085850 2.370688 2.908675 2.666396 2.226264 2.693453 2.569236 2.741153 2.858578 2.717501 2.720789 2.832499 2.727241 2.754086 3.052829 2.933712 3.201024 2.523255 2.820910 2.907111 2.934825 2.780365 2.775746 2.678225 2.806343 2.594376 3.242466 2.901567 3.050172 3.464957 3.622465 3.670009 3.032288 3.630567 3.692544 3.918923 3.684988 16.517944 16.581297 16.514278 34.874832 57.409042 57.394511 57.398194 57.398681 57.407593 57.406560 57.393158 57.397667 57.382297 80.071394 80.073681 80.073222 80.075046 80.071091 80.071007 561.968427 1.131620878433D+03 PT1339.700S Mon May 8 13:03:31 2017 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 Cl N N N N N N C C C C C C C C C H H H H H H H H H -0.008293 -0.437033 -0.100994 -0.104909 -0.087695 -0.605029 -0.606164 0.593344 0.056668 -0.417207 -0.295609 -0.206995 -0.253656 -0.240116 0.028032 0.054817 0.319278 0.283575 0.252968 0.233546 0.235523 0.326913 0.327289 0.326762 0.324985 0.00000 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0.58104 0.58932 0.59608 0.61203 0.61734 0.62423 0.64305 0.65894 0.68266 0.69655 0.70622 0.72819 0.72909 0.73360 0.76393 0.78923 0.81092 0.82602 0.84762 0.87285 0.88200 0.89562 0.91814 0.92361 0.92766 0.94210 0.96211 0.99896 1.02240 1.03272 1.06521 1.09814 1.13230 1.14260 1.19606 1.23673 1.26055 1.27849 1.34515 1.36325 1.38082 1.43641 1.46566 1.48146 1.51789 5.87208 5.90804 5.92718 8.84256 22.27131 22.42211 22.44965 22.45513 22.54264 22.57459 22.64347 22.66798 22.77177 31.44646 31.45569 31.48404 31.52190 31.53962 31.56195 217.74700 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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|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|V|V|V|V|V|V|V|V -100.70950 -14.04041 -14.02240 -14.02008 -13.99399 -13.99147 -13.99129 -10.01253 -10.01177 -10.01074 -9.96683 -9.96612 -9.91849 -9.90997 -9.90965 -9.90342 -9.18845 -7.01389 -7.00070 -7.00029 -0.95213 -0.89464 -0.87676 -0.83591 -0.80369 -0.78989 -0.78679 -0.75883 -0.68726 -0.66891 -0.61560 -0.60713 -0.55946 -0.55815 -0.53139 -0.51546 -0.48861 -0.48530 -0.44893 -0.43753 -0.42802 -0.42579 -0.41629 -0.40255 -0.39246 -0.38198 -0.37187 -0.33658 -0.33639 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97473 1.01004 1.08621 0.93564 1.80256 1.78221 1.80273 0.22725 0.22899 0.22789 0.92100 0.66065 0.91691 0.96072 0.58538 0.98547 1.15907 0.83119 0.82067 0.73598 0.95791 1.01024 1.17345 0.07991 0.18179 0.45979 1.15965 0.83045 0.87647 0.72860 0.90917 1.09715 0.95552 -0.04626 0.30865 0.33833 1.15963 0.83045 0.87543 0.72826 1.01100 1.00053 0.95716 0.13887 0.12006 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0.18088 0.51182 0.23515 0.51558 0.25864 0.51499 0.25224 0.48823 0.17859 0.48804 0.17779 0.48813 0.17776 0.48878 0.18157 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 Cl N N N N N N C C C C C C C C C H H H H H H H H H -0.076229 -0.409997 -0.157732 -0.165794 -0.136438 -0.588914 -0.588688 0.551175 0.109894 -0.361702 -0.305862 -0.223368 -0.230596 -0.246797 0.051032 0.086159 0.336293 0.314871 0.253030 0.225779 0.232775 0.333184 0.334167 0.334112 0.329645 0.00000 7.55196185e-01 -7.32613156e-01 -2.87784049e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9195 -1.8621 -0.0731 2.6753 -78.4961 -83.7023 -105.5808 5.1491 -0.0712 0.4182 10.7637 5.5574 -16.3211 5.1491 -0.0712 0.4182 85.0740 -93.7655 -11.9106 69.6037 -7.2145 -3.3989 19.9452 -13.6352 -5.1021 1.1713 -4016.4949 -1361.9261 -112.7198 354.4522 24.8433 154.6693 -16.2266 32.0634 -24.0995 -835.8826 -905.4027 -312.1717 -1.7117 9.3909 47.4400 0 -1136.0276248 5.833E-9 2.002E-4 8.0025244,4.1318055,-12.13433,3.8282225,-0.0529072,0.3109117 C01 [X(C9H9Cl1N6)] 0.7551962 -0.7326132 -0.0287784 @ -0.000002828 -0.000355131 -0.000005192 0.000244737 0.000274568 -0.000208600 -0.000208460 0.000208797 0.000030311 -0.000126011 -0.000245732 -0.000083134 0.000367150 -0.000002079 -0.000019742 -0.000300024 -0.000237219 -0.000061378 -0.000038943 0.000386534 0.000022375 0.000071345 -0.000575073 0.000046242 -0.000362932 0.000080346 0.000222312 -0.000023326 0.000877001 -0.000046368 0.000001630 -0.000002337 0.000093918 -0.000044458 -0.000349970 0.000009728 0.000030119 -0.000079373 -0.000020785 -0.000090005 0.000108154 -0.000001673 0.000471735 0.000317102 0.000037838 -0.000025372 -0.000519633 -0.000004811 0.000066215 0.000017569 0.000026279 0.000072710 0.000043115 -0.000063388 -0.000030313 0.000076050 0.000006381 0.000008978 -0.000039921 0.000015256 -0.000052105 -0.000005792 -0.000005691 0.000027693 -0.000040416 0.000013182 -0.000043344 0.000023342 -0.000000916 0.000042316 0.000030895 -0.000000025 -0.000056508 0.000009203 -0.000002120 227.58949999999987 AuxInfo=1/0/N:14,13,12,11,10,8,15,16,9,1,6,7,2,5,3,4/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:25ClNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s2s3s4;s1s8;s8;s10;s11;s12s13;s3s5s6;s4s5s7;s2;s11;s12;s13;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000035071 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H9ClN6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.58949999999987 0 1 AuxInfo=1/0/N:14,13,12,11,10,8,15,16,9,1,6,7,2,5,3,4/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:25ClNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s2s3s4;s1s8;s8;s10;s11;s12s13;s3s5s6;s4s5s7;s2;s11;s12;s13;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28926.inp" -scrdir="/scratch/" chk=000035071-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 000035071 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 35 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 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 3 2 2 2 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 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| 0.000834 0.000196 0.015101 0.004560 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.792526e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.3332041294 186 432 186 61 61 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 0 227.58949999999987 AuxInfo=1/0/N:14,13,12,11,10,8,15,16,9,1,6,7,2,5,3,4/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:25ClNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s2s3s4;s1s8;s8;s10;s11;s12s13;s3s5s6;s4s5s7;s2;s11;s12;s13;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.019600 0.000000 4.777191 2.304995 0.000000 5.399901 2.398657 2.438992 0.000000 7.016275 4.129782 2.442529 2.447971 0.000000 6.907807 4.645410 2.340476 4.113627 2.341604 0.000000 7.740209 4.735060 4.105460 2.340395 2.338631 4.678470 0.000000 2.821807 1.406940 3.680354 3.025556 5.207458 6.011928 5.266024 0.000000 4.350963 1.387058 1.375328 1.365974 2.745173 3.563169 3.552809 2.545454 0.000000 1.841332 2.437916 4.700334 4.434456 6.514274 7.027983 6.690625 1.424668 3.781870 0.000000 4.131871 2.502606 4.466040 2.953458 5.386518 6.680694 4.807409 1.424486 3.126495 2.428359 0.000000 2.790439 3.744140 6.042096 5.442633 7.690338 8.380319 7.554463 2.483769 5.014717 1.402267 2.833958 0.000000 4.628001 3.774547 5.855713 4.306866 6.753629 8.088249 5.937092 2.460951 4.530037 2.786803 1.409132 2.439021 0.000000 4.113839 4.271091 6.536389 5.392655 7.797238 8.854951 7.230563 2.865719 5.322058 2.428288 2.458929 1.414136 1.413241 0.000000 6.146216 3.542089 1.369466 2.742513 1.375367 1.371115 3.557538 4.836257 2.308017 5.977196 5.376251 7.275867 6.785190 7.629598 0.000000 6.619866 3.603487 2.734100 1.378583 1.367719 3.553631 1.371381 4.391818 2.302770 5.787848 4.284308 6.820986 5.589908 6.739364 2.300301 0.000000 2.453970 1.026226 2.339040 3.265102 4.577363 4.568941 5.552560 2.076791 2.015177 2.570411 3.390064 3.971232 4.537740 4.782854 3.703095 4.316970 0.000000 4.977910 2.725000 4.198473 2.204318 4.636890 6.224385 3.773913 2.156564 2.826167 3.409926 1.091192 3.924911 2.192568 3.457158 4.867176 3.415471 3.734906 0.000000 2.891906 4.602531 6.854636 6.472069 8.653186 9.171247 8.625175 3.464100 5.935820 2.164697 3.927371 1.093609 3.439666 2.189250 8.141394 7.846779 4.642604 5.018157 0.000000 5.723451 4.660647 6.576907 4.721397 7.141454 8.709370 5.971485 3.445278 5.210844 3.882230 2.163251 3.433402 1.095451 2.176839 7.364878 5.875292 5.504577 2.518191 4.350886 0.000000 4.966279 5.365243 7.629103 6.405953 8.832150 9.944326 8.124909 3.960071 6.403520 3.420578 3.452653 2.175912 2.188053 1.094354 8.709155 7.729714 5.855972 4.368707 2.522360 2.522095 0.000000 7.911929 5.549962 3.263155 4.692814 2.512168 1.016343 4.772023 6.882444 4.370723 7.962826 7.435554 9.294085 8.843507 9.692606 2.065909 3.864382 5.548391 6.875130 10.117655 9.388383 10.773874 0.000000 6.591504 4.723071 2.516728 4.693829 3.266423 1.016388 5.575735 6.128230 3.877520 6.976814 6.982692 8.366339 8.369744 8.993760 2.067035 4.363692 4.423345 6.671738 9.064384 9.088151 10.088044 1.775377 0.000000 8.644849 5.626162 4.687287 3.265503 2.512347 4.775093 1.016431 6.246875 4.364104 7.669638 5.823659 8.562572 6.945378 8.245874 3.872069 2.065596 6.379277 4.788830 9.629404 6.943347 9.133424 4.649772 5.747892 0.000000 7.756861 4.842357 4.684537 2.511967 3.262795 5.574928 1.016163 5.098011 3.863079 6.504077 4.381321 7.204625 5.349007 6.707683 4.365962 2.068705 5.763722 3.295580 8.294404 5.233737 7.523938 5.744269 6.423364 1.774424 0.000000 C9H9ClN6 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 0 227.58949999999987 AuxInfo=1/0/N:14,13,12,11,10,8,15,16,9,1,6,7,2,5,3,4/E:(7,8)(11,12)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2,16.2/rA:25ClNN2N2N2NNC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s2;s2s3s4;s1s8;s8;s10;s11;s12s13;s3s5s6;s4s5s7;s2;s11;s12;s13;s14;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8422723 0.2680415 0.2033340 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= 7021 NPrTT= 35873 LenC2= 6203 LenP2D= 20536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.78D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 181 181 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1135.73149504279 -1135.75212150417 -0.020626461381 -1135.99016501149 -0.238043507323 -1135.97140727988 0.018757731608 -1136.02622853819 -0.054821258306 -1136.02752058153 -0.001292043343 -1136.02763110164 -0.000110520110 -1136.02766260287 -0.000031501226 -1136.02766537090 -0.000002768036 -1136.02761135714 0.000054013764 -1136.02761151252 -0.000000155377 -1136.02761151822 -0.000000005706 -1136.02761164323 -0.000000125012 -1136.02761164987 -0.000000006641 -1136.02761165100 -0.000000001130 -1136.02761165098 0.000000000026 -1136.02761165099 -0.000000000016 -1136.02761165 17 1.131620969916e+03 -4.897331834429e+03 1.515350048733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509258. 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= 17391 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= 9.78D-15 1.28D-09 XBig12= 5.44D+02 1.78D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.78D-15 1.28D-09 XBig12= 9.73D+01 2.22D+00. 75 vectors produced by pass 2 Test12= 9.78D-15 1.28D-09 XBig12= 8.20D-01 1.11D-01. 75 vectors produced by pass 3 Test12= 9.78D-15 1.28D-09 XBig12= 4.67D-04 2.22D-03. 65 vectors produced by pass 4 Test12= 9.78D-15 1.28D-09 XBig12= 1.19D-07 4.14D-05. 14 vectors produced by pass 5 Test12= 9.78D-15 1.28D-09 XBig12= 1.80D-11 3.57D-07. 2 vectors produced by pass 6 Test12= 9.78D-15 1.28D-09 XBig12= 2.51D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 381 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.270 -15.781 185.690 -0.018 -0.004 58.540 426.561 -29.093 394.671 -0.018 -0.005 85.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1143.600S Mon May 8 13:08:35 2017 -100.70950 -14.04041 -14.02240 -14.02008 -13.99398 -13.99146 -13.99129 -10.01252 -10.01177 -10.01073 -9.96683 -9.96612 -9.91849 -9.90997 -9.90966 -9.90342 -9.18845 -7.01389 -7.00070 -7.00029 -0.95213 -0.89464 -0.87676 -0.83590 -0.80369 -0.78989 -0.78679 -0.75883 -0.68726 -0.66891 -0.61560 -0.60713 -0.55946 -0.55816 -0.53138 -0.51546 -0.48861 -0.48529 -0.44893 -0.43753 -0.42802 -0.42579 -0.41629 -0.40255 -0.39247 -0.38198 -0.37187 -0.33658 -0.33640 -0.33148 -0.31955 -0.30412 -0.28999 -0.27829 -0.26624 -0.22395 -0.21882 -0.21513 -0.21339 -0.21200 -0.18995 -0.05634 -0.04293 -0.03350 -0.02376 -0.01095 0.06311 0.06828 0.08317 0.09170 0.10380 0.10628 0.11347 0.11982 0.13288 0.14067 0.16016 0.16495 0.17291 0.17850 0.19674 0.21271 0.22061 0.23320 0.23580 0.24588 0.26269 0.26764 0.27308 0.27827 0.28458 0.30654 0.31833 0.31861 0.33396 0.33503 0.34386 0.34974 0.35446 0.35911 0.36917 0.37022 0.37656 0.38913 0.39082 0.39504 0.41129 0.42081 0.42140 0.42596 0.44657 0.45288 0.47258 0.47862 0.47941 0.49839 0.50959 0.53143 0.53550 0.54590 0.57272 0.58102 0.58932 0.59606 0.61203 0.61734 0.62423 0.64305 0.65892 0.68265 0.69656 0.70623 0.72819 0.72911 0.73359 0.76393 0.78921 0.81091 0.82602 0.84761 0.87283 0.88201 0.89560 0.91814 0.92361 0.92766 0.94209 0.96212 0.99893 1.02239 1.03273 1.06519 1.09814 1.13230 1.14260 1.19609 1.23672 1.26056 1.27849 1.34515 1.36323 1.38082 1.43644 1.46569 1.48147 1.51786 5.87209 5.90806 5.92714 8.84256 22.27131 22.42212 22.44966 22.45514 22.54264 22.57459 22.64347 22.66798 22.77177 31.44646 31.45569 31.48405 31.52190 31.53963 31.56195 217.74700 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 Cl N N N N N N C C C C C C C C C H H H H H H H H H -0.076138 -0.410045 -0.157831 -0.165777 -0.136415 -0.588903 -0.588625 0.551149 0.110016 -0.361756 -0.305896 -0.223299 -0.230583 -0.246834 0.051055 0.086079 0.336296 0.314880 0.253011 0.225770 0.232783 0.333190 0.334157 0.334100 0.329616 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 16 Cl N N N N N N C C C C C C C C C -0.076138 -0.073749 -0.157831 -0.165777 -0.136415 0.078444 0.075092 0.551149 0.110016 -0.361756 0.008984 0.029712 -0.004813 -0.014051 0.051055 0.086079 0.00000 8.32200423e-01 6.44402841e-01 2.13052595e-03 2.46270375e+02 -1.57806527e+01 1.85689998e+02 -1.81645106e-02 -3.91514686e-03 5.85396757e+01 -7.6323 -1.5059 -0.0024 -0.0009 0.0009 4.3691 32.0913 54.6746 91.6708 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 32.0357 54.6729 91.6683 140.0361 174.8356 183.6748 191.2622 206.1512 244.6140 289.7743 317.5391 379.1314 391.0910 439.7540 467.2537 470.2593 480.5593 538.2447 539.7864 541.9150 556.2528 577.3221 614.8996 673.8701 679.5926 707.7349 719.6770 731.8479 750.9563 758.4458 798.8881 831.0088 869.9923 901.6187 937.4241 944.0152 995.8746 1004.1822 1015.3143 1040.2303 1109.1904 1125.9724 1135.9449 1168.8068 1233.6079 1274.7660 1305.9794 1345.4674 1390.8369 1427.1391 1440.5278 1465.3167 1495.0822 1502.2334 1532.7034 1550.9870 1579.0528 1597.8079 1615.1444 1637.6613 3137.6951 3157.0793 3175.9880 3183.2962 3484.0899 3558.2681 3560.0965 3718.8530 3719.3184 6.2130 5.5352 6.4192 5.1827 10.8987 6.6808 7.8608 5.6826 5.4276 5.0176 2.9707 6.3846 8.4223 3.4110 1.2001 3.2411 1.2213 2.3314 1.2313 1.0608 8.2308 7.5668 6.1141 7.1203 2.9382 9.2650 5.0144 5.9643 1.3807 1.4837 6.9727 5.2895 1.3451 13.1650 2.1782 1.3525 1.3071 5.9047 3.6670 1.9915 2.3011 2.3068 1.9403 1.0674 1.8719 3.9346 2.0944 3.0637 5.4691 3.7253 3.0191 2.5481 2.6823 6.4559 3.0276 2.7225 3.6861 1.4551 4.5247 2.6574 1.0867 1.0916 1.0966 1.0968 1.0749 1.0440 1.0445 1.1059 1.1058 0.0038 0.0097 0.0318 0.0599 0.1963 0.1328 0.1694 0.1423 0.1913 0.2482 0.1765 0.5407 0.7590 0.3886 0.1544 0.4223 0.1662 0.3979 0.2114 0.1835 1.5005 1.4859 1.3620 1.9050 0.7995 2.7343 1.5302 1.8821 0.4588 0.5028 2.6219 2.1522 0.5999 6.3054 1.1277 0.7101 0.7638 3.5081 2.2272 1.2697 1.6680 1.7231 1.4751 0.8592 1.6784 3.7672 2.1046 3.2677 6.2333 4.4704 3.6913 3.2235 3.5325 8.5838 4.1905 3.8586 5.4151 2.1887 6.9544 4.1991 6.3036 6.4101 6.5171 6.5481 7.6875 7.7882 7.7998 9.0110 9.0126 0.0579 1.4962 0.8876 0.1377 2.1135 5.7375 0.1611 7.8532 2.2206 7.3584 7.6970 3.6764 5.9248 4.5461 50.5866 0.1427 523.5745 15.2780 12.3700 2.7069 5.5597 13.9983 1.5255 27.4525 22.7906 0.2838 0.1708 0.4763 3.2197 114.7852 90.6277 0.0947 4.9769 0.7509 6.2513 5.5267 3.5197 34.2767 23.0642 15.4107 1.4244 0.3327 2.7566 0.7560 12.4285 12.7916 2.6738 23.0107 96.8882 142.1827 41.1742 169.2968 47.3734 1799.3324 252.4290 386.5946 141.3846 658.2563 208.8618 27.1780 6.1296 12.3390 2.8470 32.3307 69.6541 142.4413 77.9784 34.3268 59.3171 17 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.20 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 0.09 0.00 0.00 0.04 0.00 0.00 -0.23 0.00 0.00 0.31 0.00 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 -0.23 0.00 0.00 0.07 0.00 0.00 -0.30 0.00 0.00 -0.15 0.00 0.00 -0.21 0.00 0.00 -0.35 0.00 0.00 0.36 0.00 0.00 0.41 0.00 0.00 -0.01 0.00 0.00 0.29 0.00 0.00 0.11 0.00 0.00 0.16 0.00 0.00 -0.15 0.00 0.00 -0.20 0.00 0.00 -0.06 0.00 0.00 0.16 0.00 0.00 0.19 0.00 0.00 -0.02 0.00 0.00 0.16 0.00 0.00 -0.21 0.00 0.00 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