Gaussian 09 GINC-KIMIK2077 CBGUSER 000088761 EM64L-G09RevD.01 15-Jun-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 149.53730000000002 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:14ClNN2N2C3C3C3C3C3C3HHHH/rB:s1;;s2s3;s2;s3s5;s5;s6;s7;s8s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12749.inp" -scrdir="/scratch/" chk=000088761.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 000088761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 14 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 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 (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 1 2 2 3 3 5 5 6 7 7 8 8 9 9 10 2 4 5 4 6 6 7 8 9 11 10 12 10 13 14 1.7114 1.3434 1.3649 1.3286 1.3698 1.3881 1.3933 1.4025 1.3993 1.0837 1.4011 1.0849 1.3983 1.0874 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 2 2 2 6 3 3 5 5 5 9 6 6 10 7 7 10 8 8 9 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 5 6 3 6 7 7 5 8 8 9 11 11 10 12 12 10 13 13 9 14 14 122.6284 125.5509 111.8207 108.0568 107.5217 103.2115 133.1889 123.5996 109.3894 131.1552 119.4554 116.3796 122.3746 121.2457 118.1399 121.2832 120.5769 121.3347 119.2923 119.3729 121.0908 119.4044 119.5048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 1 1 4 4 6 4 4 2 2 7 7 2 2 6 6 3 3 5 5 5 5 11 11 6 6 12 12 7 7 13 13 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 5 5 5 5 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 3 6 7 6 7 2 5 8 3 8 3 8 9 11 9 11 10 12 10 12 10 13 10 13 9 14 9 14 8 14 8 14 179.9413 -0.0015 -179.938 0.0648 0.0028 -179.9944 -0.0006 0.0024 179.995 -0.0031 -179.9967 179.9945 0.0009 179.9958 0.0071 -0.001 -179.9897 -179.9926 0.0058 -0.0006 179.9978 0.0008 -179.998 179.9896 -0.0091 0.0004 -179.997 -179.998 0.0046 -0.0005 179.9969 179.9982 -0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 14 14 14 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= 2628 NPrTT= 13424 LenC2= 2487 LenP2D= 9100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.55D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02065 0.02083 0.02091 0.02105 0.02111 0.02113 0.02122 0.02138 0.02142 0.02173 0.02180 0.12132 0.16000 0.16005 0.16079 0.16327 0.22027 0.22599 0.24574 0.25008 0.25636 0.29916 0.32773 0.35130 0.35248 0.35463 0.35841 0.40870 0.41949 0.45391 0.45637 0.46322 0.46571 0.50037 0.55196 0.56276 RFO step: Lambda=-1.33045217D-05. 1 2 3 0.00115516 0.00000220 0.00000000 0.00000240 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.38493 2.69211 2.62656 2.53381 2.67893 2.70164 2.66919 2.67556 2.65860 2.06649 2.65508 2.06708 2.70784 2.06983 2.06871 2.11410 2.20051 1.96857 1.91191 1.84398 1.78971 2.35161 2.14186 1.91061 2.26759 2.10498 2.02291 2.13115 2.12913 2.04543 2.10349 2.13427 2.13099 2.07950 2.07269 2.12020 2.08923 2.07376 -3.14143 -0.00003 3.14140 -0.00022 0.00001 3.14158 0.00003 -0.00003 -3.14159 0.00001 3.14158 -3.14156 0.00000 -3.14158 0.00001 -0.00001 3.14157 3.14157 0.00000 0.00001 -3.14156 0.00001 -3.14158 -3.14157 0.00002 -0.00001 3.14159 3.14156 -0.00003 0.00000 3.14159 3.14159 -0.00001 -0.00178 0.00097 -0.00020 -0.00111 -0.00064 -0.00005 0.00009 0.00006 0.00011 0.00002 0.00012 0.00000 -0.00007 0.00001 0.00000 0.00021 0.00004 -0.00026 0.00070 -0.00033 0.00005 -0.00003 -0.00003 -0.00017 0.00020 -0.00003 0.00006 0.00002 -0.00008 0.00006 0.00007 -0.00013 -0.00003 -0.00007 0.00011 -0.00003 -0.00011 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00564 -0.00239 -0.00312 -0.00117 -0.00067 0.00036 -0.00049 -0.00052 -0.00011 -0.00007 -0.00016 -0.00032 -0.00011 -0.00024 0.00158 0.00051 -0.00209 0.00079 -0.00009 0.00135 -0.00022 -0.00113 0.00004 -0.00094 0.00090 0.00053 -0.00027 -0.00026 -0.00004 -0.00031 0.00034 0.00017 -0.00024 0.00007 -0.00044 0.00028 0.00016 0.00000 0.00003 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00004 0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00005 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00492 0.00251 0.00027 -0.00171 -0.00102 -0.00025 0.00006 0.00016 0.00037 0.00000 0.00014 0.00000 -0.00029 0.00004 0.00009 -0.00008 -0.00013 0.00022 0.00331 -0.00246 0.00042 0.00003 -0.00045 -0.00148 0.00136 0.00012 0.00042 -0.00008 -0.00034 0.00029 0.00037 -0.00066 -0.00007 -0.00027 0.00035 -0.00030 -0.00040 0.00070 -0.00010 -0.00008 0.00015 0.00008 0.00012 0.00005 0.00000 0.00007 0.00002 -0.00011 -0.00006 -0.00006 -0.00001 0.00008 0.00005 0.00001 -0.00003 0.00008 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00001 0.00002 0.00003 0.00003 -0.00489 0.00814 -0.00213 -0.00483 -0.00218 -0.00092 0.00042 -0.00033 -0.00015 -0.00011 0.00006 -0.00017 -0.00062 -0.00007 -0.00016 0.00150 0.00038 -0.00187 0.00409 -0.00256 0.00177 -0.00019 -0.00158 -0.00144 0.00042 0.00102 0.00095 -0.00035 -0.00060 0.00025 0.00006 -0.00032 0.00010 -0.00052 0.00042 -0.00074 -0.00012 0.00086 -0.00010 -0.00005 0.00013 0.00007 0.00007 0.00001 0.00000 0.00005 0.00002 -0.00007 -0.00005 -0.00002 0.00001 0.00007 0.00008 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 3.38005 2.70025 2.62443 2.52898 2.67675 2.70072 2.66961 2.67523 2.65845 2.06638 2.65514 2.06692 2.70723 2.06976 2.06855 2.11560 2.20089 1.96670 1.91601 1.84142 1.79148 2.35142 2.14028 1.90917 2.26801 2.10600 2.02386 2.13080 2.12853 2.04568 2.10356 2.13395 2.13109 2.07899 2.07310 2.11946 2.08911 2.07462 -3.14153 -0.00007 3.14153 -0.00015 0.00008 3.14159 0.00003 0.00002 -3.14157 -0.00006 3.14153 -3.14158 0.00001 -3.14151 0.00009 -0.00002 3.14158 -3.14159 0.00001 0.00000 -3.14158 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001781 0.000308 0.006190 0.001155 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.412943e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 2 3 3 5 5 6 7 7 8 8 9 9 10 2 4 5 4 6 6 7 8 9 11 10 12 10 13 14 1.7912 1.4246 1.3899 1.3408 1.4176 1.4296 1.4125 1.4158 1.4069 1.0935 1.405 1.0939 1.4329 1.0953 1.0947 -DE/DX = -0.0018|-DE/DX = 0.001|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 1 1 4 4 2 2 2 6 3 3 5 5 5 9 6 6 10 7 7 10 8 8 9 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 5 6 3 6 7 7 5 8 8 9 11 11 10 12 12 10 13 13 9 14 14 121.1291 126.0801 112.7908 109.5444 105.652 102.5427 134.7375 122.7197 109.47 129.9236 120.6064 115.9041 122.1058 121.9901 117.1944 120.5212 122.2844 122.0969 119.1467 118.7563 121.4784 119.7041 118.8175 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 5 1 1 4 4 6 4 4 2 2 7 7 2 2 6 6 3 3 5 5 5 5 11 11 6 6 12 12 7 7 13 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 5 5 5 5 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 3 6 7 6 7 2 5 8 3 8 3 8 9 11 9 11 10 12 10 12 10 13 10 13 9 14 9 14 8 14 8 -179.9904 -0.0015 179.9888 -0.0125 0.0006 179.9992 0.0018 -0.0016 -180.0 0.0006 179.9991 -179.9983 0.0003 -179.9992 0.0005 -0.0008 179.9989 -180.0014 0.0001 0.0003 -179.9982 0.0007 -179.9992 -179.999 0.0012 -0.0004 179.9998 179.998 -0.0017 -0.0001 179.9996 -180.0003 -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 0 149.53730000000002 AuxInfo=1/0/N:10,9,8,7,6,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:14ClNN2N2C3C3C3C3C3C3HHHH/rB:s1;;s2s3;s2;s3s5;s5;s6;s7;s8s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 1.711421 0.000000 3.800446 2.155138 0.000000 2.685671 1.343361 1.328641 0.000000 2.740158 1.364948 2.250726 2.242951 0.000000 3.833544 2.157774 1.369817 2.184017 1.388111 0.000000 3.334925 2.531317 3.584406 3.614056 1.393303 2.451267 0.000000 5.101561 3.494791 2.524298 3.562822 2.410098 1.402507 2.849468 0.000000 4.718213 3.708737 4.133898 4.553787 2.373137 2.784891 1.399281 2.437534 0.000000 5.440147 4.076886 3.732100 4.536227 2.746029 2.404918 2.438876 1.401097 1.398268 0.000000 3.116931 2.908867 4.424144 4.178905 2.175502 3.436309 1.083734 3.933202 2.169253 3.424395 0.000000 6.003379 4.330131 2.869256 4.110705 3.402426 2.173575 3.934374 1.084950 3.420412 2.164888 5.018104 0.000000 5.436694 4.646631 5.220013 5.588960 3.365896 3.872175 2.151574 3.414849 1.087382 2.151532 2.493538 4.307862 0.000000 6.518203 5.161412 4.654466 5.562775 3.833128 3.392640 3.415886 2.154226 2.152764 1.087158 4.313232 2.486802 2.467042 0.000000 2.4444574 0.9574743 0.6879930 -9.95029 -9.93535 -9.92946 -9.92916 -9.92463 -9.25145 -7.08127 -7.06154 -7.06110 -1.06752 -0.90864 -0.82321 -0.78131 -0.74238 -0.70353 -0.62184 -0.59173 -0.57339 -0.51130 -0.49755 -0.46564 -0.43956 -0.43184 -0.41704 -0.35902 -0.35171 -0.34475 -0.33337 -0.32634 -0.29201 -0.28654 -0.25285 -0.23670 -0.22737 -0.10511 -0.09271 -0.03831 -0.02205 0.09053 0.09984 0.11118 0.11926 0.13277 0.14671 0.16196 0.18180 0.21436 0.22667 0.23827 0.25112 0.26534 0.27377 0.28194 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74390 1.22393 0.97503 1.01082 1.11978 0.87009 1.79209 1.78785 1.80571 0.22794 0.22822 0.22707 0.79252 0.73918 0.96263 0.67507 0.58216 0.96782 1.15933 0.83072 0.83685 0.83586 0.95111 0.90621 1.18594 0.25234 0.20624 0.42161 1.15999 0.82995 0.91530 0.78010 0.85121 1.11511 0.89117 -0.00331 0.26038 0.28234 1.16026 0.82973 0.93752 0.82185 1.10263 0.78970 0.88256 0.20445 -0.00266 0.25615 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AuxInfo=1/0/N:10,9,8,7,6,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:14ClNN2N2C3C3C3C3C3C3HHHH/rB:s1;;s2s3;s2;s3s5;s5;s6;s7;s8s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 1.791229 0.000000 3.915894 2.204095 0.000000 2.806489 1.424603 1.340837 0.000000 2.841260 1.389914 2.324780 2.344225 0.000000 3.959194 2.199728 1.417628 2.253729 1.429644 0.000000 3.467566 2.586620 3.671624 3.739908 1.412473 2.494390 0.000000 5.252976 3.556174 2.567197 3.635837 2.471768 1.415843 2.914145 0.000000 4.854404 3.756011 4.197681 4.656240 2.389690 2.800556 1.406871 2.475866 0.000000 5.591196 4.131843 3.777360 4.619997 2.785901 2.407676 2.484941 1.405009 1.432929 0.000000 3.249863 2.972602 4.521847 4.319145 2.198353 3.490876 1.093538 4.007682 2.192074 3.483497 0.000000 6.143062 4.381726 2.884789 4.150572 3.465090 2.184991 4.007942 1.093853 3.478894 2.193701 5.101474 0.000000 5.586694 4.707397 5.292430 5.705833 3.391252 3.895403 2.163337 3.451681 1.095308 2.182456 2.519834 4.366819 0.000000 6.675463 5.224707 4.709806 5.653558 3.880078 3.408300 3.458434 2.167198 2.182642 1.094712 4.367005 2.531848 2.487542 0.000000 2.3355301 0.9073042 0.6534519 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= 115 115 115 115 115 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2628 NPrTT= 13424 LenC2= 2481 LenP2D= 9040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.08D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -854.437010784881 -853.800441756296 0.636569028585 -854.373245250574 -0.572803494278 -854.587786508311 -0.214541257737 -854.636995901114 -0.049209392803 -854.653603592088 -0.016607690974 -854.656793945940 -0.003190353852 -854.657019025969 -0.000225080029 -854.657044511621 -0.000025485652 -854.657048848370 -0.000004336749 -854.657049770090 -0.000000921720 -854.657042840549 0.000006929541 -854.657042933504 -0.000000092955 -854.657042870407 0.000000063097 -854.657042957371 -0.000000086964 -854.657042966517 -0.000000009146 -854.657042966724 -0.000000000207 -854.657042966761 -0.000000000037 -854.657042966762 -0.000000000001 -854.657042967 19 8.523361675075e+02 -3.131408131866e+03 8.644951961746e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24040359. IVT= 60338 IEndB= 60338 NGot= 402653184 MDV= 379564556 LenX= 379564556 LenY= 379550659 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03933553e+00 -1.40480569e+00 2.44476681e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 7 7 7 6 6 6 6 6 6 1 1 1 1 -0.024234053 -0.023823939 -0.000000288 0.014379681 -0.012745294 -0.000010364 -0.012441485 0.032515768 -0.000010717 -0.039287275 0.037090505 0.000019646 0.007000996 -0.033018402 0.000005060 0.031555653 0.007051623 -0.000008306 0.005227375 -0.010746575 -0.000008806 0.011669741 0.005884522 0.000002454 -0.005322190 -0.019718245 -0.000004397 0.005754117 0.020644199 0.000012471 -0.002962695 -0.006422430 0.000005756 0.000632222 0.006535256 0.000000278 0.003030530 -0.004400871 -0.000000974 0.004997384 0.001153882 -0.000001811 0.039287275 0.014782637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -854.669026237651 -854.669062101395 -0.000035863744 -854.669021647388 0.000040454007 -854.669073810833 -0.000052163445 -854.669075608726 -0.000001797893 -854.669075709227 -0.000000100501 -854.669075724223 -0.000000014996 -854.669075724971 -0.000000000747 -854.669075725081 -0.000000000110 -854.669075725106 -0.000000000025 -854.669075725100 0.000000000006 -854.669075725 11 8.515597910131e+02 -3.103669002760e+03 8.512306765227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24038874. IVT= 60338 IEndB= 60338 NGot= 402653184 MDV= 379564556 LenX= 379564556 LenY= 379550659 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -100.766742 -14.130660 -14.091271 -14.051583 -9.982347 -9.960997 -9.942367 -9.937266 -9.936752 -9.931475 -9.243237 -7.073250 -7.053685 -7.053173 -1.028016 -0.881370 -0.813557 -0.767826 -0.729278 -0.702589 -0.613013 -0.584004 -0.565331 -0.499662 -0.494278 -0.441205 -0.438254 -0.424381 -0.418930 -0.355272 -0.347960 -0.344935 -0.330200 -0.319602 -0.298394 -0.285271 -0.249691 -0.248224 -0.229246 -0.130210 -0.099728 -0.046618 -0.033303 0.075375 0.085346 0.086963 0.111713 0.123620 0.126124 0.150517 0.169337 0.202524 0.208531 0.228007 0.251890 0.254664 0.265603 0.283220 0.309579 0.318889 0.337738 0.351221 0.356115 0.373801 0.376562 0.378127 0.392877 0.410849 0.413360 0.431090 0.437867 0.452698 0.461202 0.482594 0.508095 0.527672 0.567992 0.582129 0.586583 0.592509 0.596023 0.602233 0.644458 0.660074 0.668373 0.706534 0.745125 0.783587 0.847007 0.892009 0.905395 0.938387 0.948957 1.043828 1.102107 1.106117 1.166063 1.241430 1.246315 1.361660 1.417416 1.440997 5.808979 5.842480 5.860260 8.546513 22.231993 22.509184 22.542408 22.614772 22.636262 22.740126 31.352242 31.427422 31.507224 217.408435 137.017398 22.045442 22.048582 22.045944 15.953261 15.952542 15.955734 15.956699 15.955399 15.956543 21.401118 20.477740 20.502198 20.503110 1.937271 2.395254 1.694074 2.737293 1.853676 1.768446 1.735367 1.709664 1.823101 1.750025 1.665564 1.318882 1.382975 1.507194 1.378513 1.438202 1.522733 1.463653 1.511662 2.383743 1.966072 1.836520 1.367695 2.244745 1.615863 3.184417 1.875271 1.644988 1.846926 2.357776 1.886253 1.549607 1.341437 1.480489 1.441419 1.883277 1.504282 1.677514 1.893339 1.499830 1.274125 1.446395 1.762672 1.317016 1.353189 1.389349 2.220992 2.078030 1.843572 1.532666 1.919671 1.515656 2.289468 2.226520 1.936308 2.643550 2.175298 2.260944 1.566783 1.980045 2.582430 2.107680 2.287509 2.080070 2.475351 1.956876 2.880016 2.450036 2.987060 1.853557 2.870845 2.750266 2.040370 2.987759 2.726537 2.895335 3.045850 2.961069 2.923026 3.060998 2.673611 2.998448 2.573294 2.790862 3.906247 3.998233 3.181603 3.881124 16.505716 16.500918 16.547295 34.725414 57.412914 57.411336 57.402620 57.396970 57.395568 57.381967 80.100764 80.053337 80.054132 561.658553 8.515597910131D+02 PT426.100S 2017-06-15T23:31:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N C C C C C C H H H H 0.268191 -0.586208 -0.082218 0.017828 0.428215 -0.010800 -0.353972 -0.275657 -0.190042 -0.214258 0.258346 0.259467 0.239741 0.241366 0.00000 -9.96100 -9.94237 -9.93727 -9.93675 -9.93148 -9.24324 -7.07325 -7.05368 -7.05317 -1.02802 -0.88137 -0.81356 -0.76783 -0.72928 -0.70259 -0.61301 -0.58400 -0.56533 -0.49966 -0.49428 -0.44121 -0.43825 -0.42438 -0.41893 -0.35527 -0.34796 -0.34493 -0.33020 -0.31960 -0.29839 -0.28527 -0.24969 -0.24822 -0.22925 -0.13021 -0.09973 -0.04662 -0.03330 0.07537 0.08535 0.08696 0.11171 0.12362 0.12612 0.15052 0.16934 0.20252 0.20853 0.22801 0.25189 0.25466 0.26560 0.28322 0.30958 0.31889 0.33774 0.35122 0.35611 0.37380 0.37656 0.37813 0.39288 0.41085 0.41336 0.43109 0.43787 0.45270 0.46120 0.48259 0.50810 0.52767 0.56799 0.58213 0.58658 0.59251 0.59602 0.60223 0.64446 0.66007 0.66837 0.70653 0.74512 0.78359 0.84701 0.89201 0.90540 0.93839 0.94896 1.04383 1.10211 1.10612 1.16606 1.24143 1.24632 1.36166 1.41742 1.44100 5.80898 5.84248 5.86026 8.54651 22.23199 22.50918 22.54241 22.61477 22.63626 22.74013 31.35224 31.42742 31.50722 217.40844 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 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 -100.76674 -14.13066 -14.09127 -14.05158 -9.98235 -9.96100 -9.94237 -9.93727 -9.93675 -9.93148 -9.24324 -7.07325 -7.05368 -7.05317 -1.02802 -0.88137 -0.81356 -0.76783 -0.72928 -0.70259 -0.61301 -0.58400 -0.56533 -0.49966 -0.49428 -0.44121 -0.43825 -0.42438 -0.41893 -0.35527 -0.34796 -0.34493 -0.33020 -0.31960 -0.29839 -0.28527 -0.24969 -0.24822 -0.22925 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74392 1.22391 0.97527 1.01096 1.12051 0.87600 1.79063 1.78837 1.80560 0.22837 0.22850 0.22731 0.76896 0.74041 0.95855 0.68776 0.63612 0.97867 1.15957 0.83058 0.84356 0.87625 0.91441 0.85903 1.17370 0.22953 0.24579 0.42950 1.16009 0.82988 0.91916 0.80853 0.84633 1.09170 0.88027 0.00429 0.26528 0.29148 1.16053 0.82948 0.95786 0.85228 1.06513 0.74767 0.87860 0.19603 0.02046 0.26951 1.17430 0.81402 0.76658 0.27568 0.80765 0.96342 0.83706 -0.14200 -0.13230 0.19659 1.17433 0.81397 0.76893 0.38904 0.91491 0.85413 0.83781 -0.04660 0.05922 0.23430 1.17435 0.81419 0.75091 0.51432 0.90744 0.92912 0.78958 0.07501 0.13359 0.24124 1.17439 0.81412 0.75657 0.53194 0.90256 0.95584 0.75141 0.03684 0.12569 0.22308 1.17444 0.81417 0.75927 0.52704 0.91943 0.92831 0.74453 0.02206 0.05398 0.24099 1.17441 0.81420 0.75564 0.52724 0.94317 0.89893 0.76162 0.13819 -0.04892 0.24860 0.51056 0.23297 0.51014 0.23094 0.51429 0.25107 0.51432 0.24886 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N C C C C C C H H H H 0.210184 -0.561923 -0.097009 0.022457 0.439008 -0.000043 -0.329746 -0.272455 -0.184232 -0.213091 0.256469 0.258924 0.234639 0.236819 0.00000 1.16380703e+00 -1.28736421e+00 -1.68668366e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9581 -3.2722 -0.0004 4.4110 -59.6664 -62.4422 -66.3550 6.2041 0.0014 0.0006 3.1548 0.3790 -3.5338 6.2041 0.0014 0.0006 76.1968 9.6167 0.0100 28.4352 -3.9217 0.0006 10.9094 13.1486 -0.0001 0.0006 -1314.1384 -642.5849 -69.3653 -40.7213 -0.0302 -52.9617 -0.0403 -0.0464 -0.0483 -309.8133 -260.5232 -128.6880 -0.0044 -0.0066 -29.0106 0 -854.6690757 4.385E-9 6.407E-4 2.3455345,0.2817744,-2.627309,4.6125627,0.001029,0.0004745 C01 [X(C6H4Cl1N3)] 1.163807 -1.2873642 -0.0001687 @ 0.001249183 0.001276233 0.000002891 -0.000861728 -0.002373182 -0.000002317 -0.000491611 -0.001635512 -0.000001162 0.000530890 0.001880806 -0.000000683 -0.000309138 0.000306418 -0.000001128 -0.000249672 0.000708308 0.000003198 -0.000092086 -0.000016593 -0.000000636 -0.000124890 0.000029820 0.000001721 0.000184664 0.000115483 -0.000000302 0.000112489 -0.000265034 -0.000000624 0.000032245 -0.000032099 -0.000000771 0.000097582 -0.000035047 -0.000000781 -0.000064855 -0.000069678 0.000000553 -0.000013073 0.000110077 0.000000040 149.53730000000002 AuxInfo=1/0/N:10,9,8,7,6,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:14ClNN2N2C3C3C3C3C3C3HHHH/rB:s1;;s2s3;s2;s3s5;s5;s6;s7;s8s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000088761 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H4ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 149.53730000000002 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:14ClNN2N2C3C3C3C3C3C3HHHH/rB:s1;;s2s3;s2;s3s5;s5;s6;s7;s8s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13128.inp" -scrdir="/scratch/" chk=000088761-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 000088761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 14 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 0 0 0 0 0 0 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 (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| 0.002352 0.000635 0.012186 0.002573 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.297672e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 546.2094292523 116 268 116 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.53730000000002 AuxInfo=1/0/N:10,9,8,7,6,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:14ClNN2N2C3C3C3C3C3C3HHHH/rB:s1;;s2s3;s2;s3s5;s5;s6;s7;s8s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 1.791229 0.000000 3.915895 2.204096 0.000000 2.806489 1.424603 1.340837 0.000000 2.841260 1.389914 2.324781 2.344224 0.000000 3.959194 2.199728 1.417628 2.253729 1.429644 0.000000 3.467566 2.586620 3.671624 3.739908 1.412473 2.494390 0.000000 5.252976 3.556174 2.567197 3.635837 2.471768 1.415843 2.914145 0.000000 4.854404 3.756011 4.197681 4.656240 2.389691 2.800556 1.406871 2.475866 0.000000 5.591197 4.131844 3.777360 4.619998 2.785901 2.407676 2.484942 1.405009 1.432930 0.000000 3.249863 2.972603 4.521848 4.319146 2.198354 3.490877 1.093538 4.007682 2.192074 3.483498 0.000000 6.143062 4.381726 2.884789 4.150572 3.465091 2.184991 4.007942 1.093853 3.478894 2.193700 5.101474 0.000000 5.586695 4.707398 5.292430 5.705834 3.391253 3.895404 2.163337 3.451681 1.095308 2.182456 2.519834 4.366820 0.000000 6.675463 5.224707 4.709806 5.653558 3.880078 3.408300 3.458433 2.167199 2.182641 1.094712 4.367005 2.531848 2.487541 0.000000 C6H4ClN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.53730000000002 AuxInfo=1/0/N:10,9,8,7,6,5,1,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.2,9.2/rA:14ClNN2N2C3C3C3C3C3C3HHHH/rB:s1;;s2s3;s2;s3s5;s5;s6;s7;s8s9;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 2.3355300 0.9073040 0.6534518 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= 2628 NPrTT= 13424 LenC2= 2481 LenP2D= 9040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.08D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -854.461738983993 -853.781959941988 0.679779042006 -854.378298396582 -0.596338454594 -854.581564934757 -0.203266538175 -854.649219837099 -0.067654902342 -854.663703442706 -0.014483605607 -854.668725809380 -0.005022366675 -854.668974303882 -0.000248494502 -854.669035906609 -0.000061602727 -854.669045120388 -0.000009213779 -854.669046568269 -0.000001447880 -854.669070434219 -0.000023865951 -854.669070494986 -0.000000060767 -854.669070395864 0.000000099122 -854.669070545279 -0.000000149415 -854.669070573656 -0.000000028377 -854.669070574067 -0.000000000411 -854.669070574104 -0.000000000038 -854.669070574104 0.000000000001 -854.669070574 19 8.515597144228e+02 -3.103668801290e+03 8.512305870410e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24039062. IVT= 60526 IEndB= 60526 NGot= 402653184 MDV= 379564368 LenX= 379564368 LenY= 379550471 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= 6786 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24027258. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.67D-15 2.22D-09 XBig12= 3.61D+02 1.17D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.67D-15 2.22D-09 XBig12= 1.64D+02 3.09D+00. 42 vectors produced by pass 2 Test12= 6.67D-15 2.22D-09 XBig12= 1.05D+00 2.46D-01. 42 vectors produced by pass 3 Test12= 6.67D-15 2.22D-09 XBig12= 1.35D-03 6.25D-03. 38 vectors produced by pass 4 Test12= 6.67D-15 2.22D-09 XBig12= 6.22D-07 1.07D-04. 12 vectors produced by pass 5 Test12= 6.67D-15 2.22D-09 XBig12= 1.13D-10 1.64D-06. 2 vectors produced by pass 6 Test12= 6.67D-15 2.22D-09 XBig12= 9.41D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 220 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.193 2.138 105.021 0.007 0.008 35.331 297.934 15.519 264.026 0.016 0.025 52.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT312.800S 2017-06-15T23:34:06.000+02:00 -100.76674 -14.13066 -14.09127 -14.05159 -9.98235 -9.96099 -9.94237 -9.93726 -9.93675 -9.93148 -9.24324 -7.07325 -7.05369 -7.05317 -1.02802 -0.88137 -0.81356 -0.76783 -0.72928 -0.70259 -0.61301 -0.58400 -0.56533 -0.49967 -0.49428 -0.44121 -0.43825 -0.42438 -0.41893 -0.35527 -0.34796 -0.34493 -0.33020 -0.31959 -0.29840 -0.28527 -0.24969 -0.24823 -0.22925 -0.13021 -0.09973 -0.04662 -0.03330 0.07537 0.08535 0.08694 0.11171 0.12361 0.12612 0.15050 0.16933 0.20251 0.20852 0.22795 0.25196 0.25468 0.26558 0.28321 0.30955 0.31888 0.33772 0.35122 0.35610 0.37381 0.37656 0.37810 0.39285 0.41084 0.41332 0.43108 0.43786 0.45270 0.46119 0.48261 0.50812 0.52769 0.56796 0.58214 0.58655 0.59250 0.59600 0.60224 0.64445 0.66005 0.66834 0.70650 0.74509 0.78349 0.84693 0.89201 0.90540 0.93841 0.94896 1.04387 1.10214 1.10592 1.16607 1.24144 1.24630 1.36166 1.41739 1.44098 5.80891 5.84242 5.86026 8.54649 22.23199 22.50918 22.54240 22.61477 22.63626 22.74012 31.35224 31.42742 31.50722 217.40843 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl N N N C C C C C C H H H H 0.210176 -0.561809 -0.097025 0.022484 0.438807 -0.000025 -0.329663 -0.272496 -0.184204 -0.213101 0.256470 0.258925 0.234641 0.236820 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl N N N C C C C C C 0.210176 -0.561809 -0.097025 0.022484 0.438807 -0.000025 -0.073193 -0.013571 0.050436 0.023719 0.00000 8.42240197e-01 -1.51732902e+00 -1.68267385e-04 1.36193425e+02 2.13812726e+00 1.05020533e+02 7.21141230e-03 8.40859229e-03 3.53308333e+01 -0.0010 0.0012 0.0014 4.3415 10.2802 11.6389 112.2296 167.3981 215.4376 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 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 112.1894 167.3954 215.4363 262.9457 369.0531 425.5245 450.3030 542.4373 544.1090 605.8617 633.3674 743.4128 761.4141 763.3849 845.8053 858.7960 872.3685 951.8171 986.1926 987.8387 1003.8258 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