Gaussian 09 GINC-KIMIK2028 CBGUSER 000188041 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 171.55939999999998 0 1 AuxInfo=1/0/N:12,10,8,7,11,9,4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19ClOC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s1s3;s4;s4;s5;s7s9;s6;s8s11;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11748.inp" -scrdir="/scratch/" chk=000188041.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000188041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 6 5 19 4 5 6 7 8 9 11 10 13 12 14 10 15 16 12 17 18 1.724 1.3685 0.9929 1.4268 1.4385 1.4269 1.4297 1.4317 1.3833 1.3755 1.3737 1.088 1.3724 1.0893 1.4168 1.0846 1.0908 1.4216 1.0896 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 7 2 2 3 1 1 3 4 4 10 4 4 12 5 5 10 7 7 9 6 6 12 8 8 11 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 5 6 6 7 8 8 3 9 9 3 11 11 10 13 13 12 14 14 10 15 15 9 16 16 12 17 17 11 18 18 112.1061 116.6802 117.6337 125.6861 120.156 119.449 120.395 116.2423 121.1425 122.6152 120.1825 117.5318 122.2857 120.7335 118.5287 120.7378 120.7728 118.413 120.8142 119.1561 121.3526 119.4913 120.659 120.792 118.549 119.4158 121.2161 119.368 120.443 121.0048 118.5522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 1 1 3 3 4 4 13 13 4 4 14 14 5 5 15 15 6 6 17 17 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 12 3 9 7 8 7 8 2 9 2 9 1 11 1 11 10 13 10 13 12 14 12 14 10 15 10 15 12 17 12 17 9 16 9 16 11 18 11 18 7 16 7 16 8 18 8 18 179.9959 -0.0043 -0.0048 179.9949 179.9964 -0.0039 -179.9967 0.0035 0.0019 -179.9978 -179.9954 0.0065 0.0059 -179.9922 0.0031 -179.9978 -179.9966 0.0025 -0.0015 -179.9984 179.9983 0.0013 179.9999 0.0009 -0.0003 -179.9994 179.9982 -0.0024 -0.0037 179.9957 0.0003 179.9989 -179.9988 -0.0002 0.0045 -179.9956 -179.9987 0.0013 -0.0017 179.9997 179.9974 -0.0012 -0.0019 179.9981 179.9987 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 114 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3866 LenP2D= 13644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.06D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01662 0.01701 0.01718 0.01899 0.01936 0.01960 0.01979 0.02034 0.02056 0.02102 0.02108 0.02109 0.02131 0.02170 0.02241 0.02268 0.14224 0.16000 0.16000 0.16000 0.16000 0.16011 0.16308 0.18345 0.22073 0.22221 0.23468 0.24518 0.25003 0.25043 0.27583 0.31684 0.34723 0.34753 0.34874 0.34909 0.35055 0.35428 0.37257 0.38909 0.39948 0.40253 0.41800 0.43856 0.47598 0.47932 0.48747 0.49321 0.50086 0.50769 0.51692 RFO step: Lambda=-1.79034878D-05. 1 2 3 0.00146284 0.00000421 0.00000000 0.00000273 0.00000150 0.00000150 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.44049 2.64496 1.87127 2.75903 2.73319 2.72401 2.71132 2.70943 2.65040 2.64085 2.63252 2.06970 2.63244 2.07050 2.68900 2.07546 2.06889 2.69215 2.06747 2.06882 1.92266 2.03776 2.03644 2.20899 2.10191 2.09656 2.08471 2.06461 2.10160 2.11698 2.15144 2.00381 2.12793 2.10638 2.06829 2.10852 2.11056 2.06604 2.10658 2.11112 2.08423 2.08783 2.09222 2.10786 2.08311 2.10354 2.08277 2.09688 2.09133 2.11176 2.08009 3.14156 -0.00003 -0.00001 3.14158 3.14158 -0.00001 -3.14158 0.00001 0.00002 -3.14158 -3.14154 0.00001 0.00006 -3.14158 0.00000 -3.14159 -3.14158 0.00001 0.00001 3.14159 -3.14159 -0.00001 3.14158 0.00000 0.00000 -3.14159 3.14155 -0.00003 0.00000 -3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14158 -0.00002 0.00171 0.00031 0.00034 0.00049 -0.00016 -0.00085 -0.00021 -0.00031 -0.00012 -0.00034 -0.00035 -0.00003 -0.00026 -0.00004 -0.00006 -0.00019 -0.00004 0.00016 -0.00026 -0.00004 0.00009 -0.00009 -0.00052 0.00061 -0.00010 0.00001 0.00009 0.00028 -0.00033 0.00006 -0.00005 -0.00083 0.00087 0.00006 0.00011 -0.00017 0.00014 0.00005 -0.00019 -0.00005 0.00001 0.00004 0.00012 -0.00022 0.00010 -0.00050 0.00013 0.00037 0.00000 -0.00022 0.00023 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00469 0.00032 0.00075 -0.00073 -0.00194 -0.00311 -0.00096 -0.00110 -0.00151 -0.00191 -0.00008 -0.00020 0.00001 -0.00018 -0.00159 -0.00001 -0.00037 -0.00143 0.00004 -0.00029 -0.00288 0.00051 -0.00169 0.00118 -0.00123 -0.00034 0.00157 0.00078 -0.00158 0.00080 -0.00005 -0.00358 0.00362 0.00054 0.00002 -0.00055 0.00068 0.00011 -0.00080 -0.00067 -0.00042 0.00109 0.00006 -0.00028 0.00022 -0.00209 -0.00037 0.00246 -0.00019 -0.00034 0.00054 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00532 0.00127 0.00027 0.00253 0.00036 -0.00099 0.00015 -0.00012 0.00118 0.00089 -0.00041 0.00014 -0.00013 0.00007 0.00112 -0.00046 0.00015 0.00170 -0.00098 0.00012 0.00248 -0.00009 -0.00138 0.00147 0.00016 0.00014 -0.00030 0.00024 0.00027 -0.00051 -0.00102 -0.00110 0.00212 -0.00019 0.00099 -0.00080 0.00047 0.00042 -0.00089 0.00020 0.00020 -0.00040 0.00042 -0.00139 0.00097 -0.00156 0.00061 0.00095 0.00021 -0.00170 0.00149 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00006 0.00003 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00004 -0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.01001 0.00159 0.00102 0.00180 -0.00158 -0.00410 -0.00081 -0.00122 -0.00033 -0.00101 -0.00049 -0.00006 -0.00013 -0.00011 -0.00047 -0.00047 -0.00021 0.00026 -0.00094 -0.00017 -0.00040 0.00042 -0.00307 0.00265 -0.00107 -0.00020 0.00127 0.00102 -0.00131 0.00029 -0.00107 -0.00468 0.00575 0.00035 0.00101 -0.00136 0.00115 0.00054 -0.00168 -0.00047 -0.00022 0.00069 0.00048 -0.00167 0.00119 -0.00364 0.00023 0.00341 0.00001 -0.00205 0.00203 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 3.45050 2.64655 1.87229 2.76083 2.73161 2.71991 2.71051 2.70821 2.65007 2.63983 2.63203 2.06964 2.63231 2.07039 2.68853 2.07499 2.06867 2.69241 2.06653 2.06865 1.92226 2.03818 2.03337 2.21164 2.10084 2.09636 2.08598 2.06563 2.10029 2.11727 2.15037 1.99913 2.13368 2.10673 2.06930 2.10716 2.11171 2.06658 2.10490 2.11065 2.08401 2.08853 2.09270 2.10619 2.08430 2.09990 2.08300 2.10028 2.09135 2.10972 2.08212 3.14158 -0.00001 -0.00001 3.14158 3.14159 0.00000 -3.14158 0.00002 0.00000 -3.14159 3.14159 0.00002 0.00000 -3.14157 0.00000 3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00001 -0.00001 3.14158 0.00001 -3.14159 -3.14158 0.00000 0.00001 -3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001714 0.000282 0.007333 0.001463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.132678e-05 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 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 6 5 19 4 5 6 7 8 9 11 10 13 12 14 10 15 16 12 17 18 1.8206 1.3997 0.9902 1.46 1.4463 1.4415 1.4348 1.4338 1.4025 1.3975 1.3931 1.0952 1.393 1.0957 1.423 1.0983 1.0948 1.4246 1.0941 1.0948 -DE/DX = 0.0017|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 5 4 4 5 3 3 7 2 2 3 1 1 3 4 4 10 4 4 12 5 5 10 7 7 9 6 6 12 8 8 11 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 19 5 6 6 7 8 8 3 9 9 3 11 11 10 13 13 12 14 14 10 15 15 9 16 16 12 17 17 11 18 18 110.1604 116.7549 116.6795 126.5656 120.4307 120.1241 119.4452 118.2933 120.4126 121.2941 123.2685 114.8099 121.9216 120.6866 118.5042 120.8092 120.9263 118.3755 120.6982 120.9585 119.4175 119.624 119.8751 120.7717 119.3532 120.5239 119.3339 120.1422 119.8246 120.9951 119.1803 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002 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 19 19 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 1 1 3 3 4 4 13 13 4 4 14 14 5 5 15 15 6 6 17 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 12 12 12 3 9 7 8 7 8 2 9 2 9 1 11 1 11 10 13 10 13 12 14 12 14 10 15 10 15 12 17 12 17 9 16 9 16 11 18 11 18 7 16 7 16 8 18 8 179.9979 -0.0017 -0.0006 179.9991 179.9995 -0.0008 -179.999 0.0005 0.0009 -179.9995 180.0031 0.0006 0.0032 -179.9993 0.0003 180.0003 -179.9994 0.0005 0.0005 -180.0002 180.0002 -0.0005 179.9994 -0.0002 -0.0002 180.0002 -180.0023 -0.0017 0.0 180.0005 0.0001 -179.9998 -179.9999 0.0002 0.0001 -179.9999 -179.9992 0.0007 -0.0001 -180.0003 179.9994 -0.0007 -0.0004 -180.0003 179.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 171.55939999999998 AuxInfo=1/0/N:12,10,8,7,11,9,4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19ClOC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s1s3;s4;s4;s5;s7s9;s6;s8s11;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.641674 0.000000 2.735287 2.383853 0.000000 4.039916 3.669679 1.426800 0.000000 3.149278 1.368451 1.438495 2.438885 0.000000 1.724029 2.876757 1.426878 2.441369 2.549498 0.000000 5.210961 4.159509 2.475747 1.429703 2.791351 3.758978 0.000000 4.515813 4.851760 2.468644 1.431712 3.757767 2.792564 2.482974 0.000000 4.531428 2.396692 2.475443 2.826859 1.383294 3.807940 2.424746 4.258528 0.000000 5.401233 3.679179 2.848998 2.436928 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98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22403 0.97461 1.00914 1.09315 0.91086 1.80419 1.78308 1.80171 0.22679 0.22839 0.22764 0.94710 0.67926 0.90776 0.92407 0.53114 0.95436 1.13228 0.85942 0.94914 0.88947 1.14183 1.02391 1.30443 0.35259 0.24906 0.51966 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9.0366 1.0051 -10.0417 -8.0988 0.0001 0.0010 38.1470 54.5609 -0.0051 31.0893 7.3966 -0.0054 8.1490 10.9399 -0.0027 0.0037 -1254.3824 -1160.4450 -87.8659 -121.1283 -0.0053 -135.4410 -0.0031 -0.0170 -0.0147 -382.7990 -282.9941 -240.5646 0.0018 -0.0074 -23.6339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:12,10,8,7,11,9,4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19ClOC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s1s3;s4;s4;s5;s7s9;s6;s8s11;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.854950 0.000000 2.876083 2.443355 0.000000 4.192206 3.753457 1.460016 0.000000 3.321490 1.399651 1.446344 2.474836 0.000000 1.820627 2.969450 1.441483 2.469704 2.579513 0.000000 5.387782 4.237972 2.512409 1.434767 2.838349 3.795723 0.000000 4.642522 4.948976 2.507692 1.433770 3.797626 2.827219 2.477253 0.000000 4.723881 2.431789 2.483219 2.834079 1.402530 3.841185 2.437258 4.267626 0.000000 5.602766 3.738288 2.885842 2.457491 2.458695 4.323724 1.393067 3.756491 1.422957 0.000000 2.720814 4.365440 2.482159 2.838427 3.842696 1.397475 4.272926 2.438048 4.962400 5.141476 0.000000 4.076315 5.195401 2.883237 2.459503 4.326317 2.450472 3.758488 1.393025 5.139050 4.915994 1.424624 0.000000 6.339562 5.333149 3.493980 2.181268 3.933504 4.650300 1.095238 2.677595 3.437909 2.168661 4.877900 4.067600 0.000000 5.737913 5.897941 3.489992 2.179298 4.653306 3.922810 2.675069 1.095664 4.872236 4.064810 3.438662 2.167806 2.406999 0.000000 5.339561 2.662311 3.472907 3.932359 2.164832 4.738293 3.428035 5.365853 1.098287 2.185419 5.948799 6.215304 4.342066 5.950351 0.000000 6.667247 4.609476 3.980447 3.455435 3.441058 5.418514 2.167907 4.643205 2.179613 1.094807 6.208789 5.887649 2.514151 4.764047 2.502512 0.000000 2.786456 5.024609 3.465115 3.932481 4.730849 2.155906 5.366975 3.428470 5.941848 6.212071 1.094058 2.189025 5.953242 4.343969 6.880803 7.286924 0.000000 4.897154 6.266489 3.977769 3.457988 5.421088 3.432664 4.645683 2.170193 6.206644 5.888352 2.179202 1.094774 4.767742 2.516151 7.290171 6.808385 2.507788 0.000000 3.765446 0.990233 3.277427 4.447844 1.973561 3.949326 4.668304 5.741929 2.466868 3.884926 5.341885 6.109899 5.747737 6.625174 2.262239 4.576211 6.014841 7.192545 0.000000 1.1360689 0.8432505 0.4840000 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3850 LenP2D= 13522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.19D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -919.626600686837 -919.665658214160 -0.039057527323 -919.787780509152 -0.122122294993 -919.350351805254 0.437428703898 -919.792189615953 -0.441837810698 -919.843924046450 -0.051734430498 -919.844306980439 -0.000382933989 -919.844338513598 -0.000031533159 -919.844343444866 -0.000004931267 -919.844359042236 -0.000015597370 -919.844359100046 -0.000000057810 -919.844359109672 -0.000000009626 -919.844359322040 -0.000000212367 -919.844359333904 -0.000000011864 -919.844359334397 -0.000000000493 -919.844359334467 -0.000000000070 -919.844359334472 -0.000000000005 -919.844359334470 0.000000000002 -919.844359334 18 9.169137105946e+02 -3.635102721151e+03 1.063104382655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.84954667e-01 4.01758567e-01 -1.25820892e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.019997049 -0.045715775 0.000002441 0.010313495 -0.027149198 -0.000004886 0.005569234 -0.002222929 0.000000523 -0.001078617 0.014878512 0.000003418 -0.006418142 0.002775840 0.000003213 0.012973938 0.017243776 -0.000005177 -0.010572471 0.009193224 -0.000000837 0.014522974 0.007197566 -0.000001280 0.002620713 0.010489511 0.000000230 0.015886069 -0.002642583 -0.000000558 -0.011500467 0.012325288 -0.000000988 -0.016106080 -0.003252574 -0.000000912 0.000204784 0.004981865 -0.000000026 0.000447204 0.004336970 0.000000675 0.005806154 -0.006074404 0.000000040 0.002354054 0.002257200 0.000000761 -0.001353201 -0.003233587 0.000001109 -0.002207777 0.002362823 0.000001168 -0.001464815 0.002248475 0.000001087 0.045715775 0.009956753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -919.854350184154 -919.854414461853 -0.000064277699 -919.854403631823 0.000010830030 -919.854425616863 -0.000021985040 -919.854510766362 -0.000085149499 -919.854510346274 0.000000420088 -919.854510932607 -0.000000586333 -919.854511046626 -0.000000114019 -919.854511090009 -0.000000043384 -919.854511090776 -0.000000000767 -919.854511090833 -0.000000000057 -919.854511090857 -0.000000000025 -919.854511091 12 9.162562917304e+02 -3.605345883935e+03 1.048576047308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692322 -18.799143 -9.982087 -9.968837 -9.938007 -9.930526 -9.917446 -9.916910 -9.916201 -9.915701 -9.913045 -9.908536 -9.171500 -6.997585 -6.983749 -6.982559 -0.981267 -0.812656 -0.775872 -0.745606 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5.923505 5.956163 8.869308 22.230248 22.473287 22.546475 22.567875 22.599860 22.643471 22.665897 22.705366 22.753283 22.774102 41.516094 217.776042 137.016788 29.116425 15.956207 15.956122 15.954015 15.954196 15.955611 15.955434 15.954606 15.954477 15.954259 15.954269 21.397903 20.478429 20.497006 20.498070 2.570775 1.713775 2.045169 1.874766 1.921889 1.664900 1.910685 1.587223 1.529277 1.680553 1.666947 1.373741 1.267787 1.460814 1.379233 1.474197 1.752313 1.131186 1.378273 1.425301 1.389857 1.874418 1.594299 1.804444 1.397736 1.616192 2.522268 1.288123 1.686544 1.591646 1.548280 1.434427 1.603586 2.704202 1.530813 1.639577 1.516927 1.290519 1.251824 1.897112 1.237318 1.189117 1.668823 1.578094 1.705684 1.121307 1.192023 1.082378 1.190543 1.311368 1.278974 1.692864 1.297720 1.398655 2.077493 1.653800 1.713487 1.418929 1.627136 1.442613 1.965497 1.957146 1.631164 2.016066 1.550478 2.106523 1.900026 2.408424 1.492969 1.548701 2.106842 2.006902 2.039269 1.540193 2.181978 2.757652 1.649432 2.193312 2.238068 2.682484 3.296964 2.789146 3.163269 2.796365 2.916884 2.831859 2.513775 2.152261 2.517762 2.444236 2.548995 2.832100 3.022949 2.967814 2.963028 2.941950 2.926308 2.977641 2.986023 2.916218 2.746430 2.818422 2.610811 3.112423 3.159183 3.087660 2.991601 2.897106 2.938877 5.055438 16.519554 16.582606 16.509993 34.883796 57.411526 57.405437 57.403322 57.402118 57.409474 57.401818 57.401189 57.398517 57.390437 57.375953 105.846081 561.981643 9.162562917304D+02 PT409.600S 2017-10-26T04:49:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C C C H H H H H H H 0.028885 -0.421796 0.261926 0.457631 0.258446 -0.308031 -0.473614 -0.450329 -0.460429 -0.205705 -0.260068 -0.225102 0.243332 0.244569 0.228249 0.229244 0.257437 0.233753 0.361602 0.00000 -9.93053 -9.91745 -9.91691 -9.91620 -9.91570 -9.91304 -9.90854 -9.17150 -6.99759 -6.98375 -6.98256 -0.98127 -0.81266 -0.77587 -0.74561 -0.69591 -0.68634 -0.64950 -0.58397 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-0.16185 -0.15655 -0.11394 -0.00939 0.28371 0.00000 -0.03815 -0.01521 -0.04559 -0.01655 -0.02573 -0.02345 -0.05570 0.02687 0.03102 0.01189 -0.05236 0.00969 -0.01459 -0.01021 -0.00907 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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0.89777 1.12651 1.01663 1.30832 0.33114 0.26889 0.52247 1.17429 0.81384 0.74759 0.46191 0.89390 0.90430 0.82043 -0.13703 -0.20533 0.22099 1.17438 0.81383 0.75712 0.45147 0.93275 0.89609 0.76791 -0.07644 -0.37489 0.20947 1.17444 0.81388 0.77261 0.33373 0.96032 0.75999 0.80687 -0.03187 0.00416 0.20104 1.17448 0.81384 0.74163 0.72340 0.94342 0.76191 0.82360 0.05081 -0.01793 0.25657 1.17434 0.81405 0.74916 0.55432 0.90792 0.93574 0.78196 0.10188 0.19083 0.25598 1.17437 0.81403 0.75269 0.54957 0.91712 0.93620 0.76441 0.10359 0.18155 0.25021 1.17430 0.81416 0.74324 0.53972 0.90620 0.91866 0.81624 0.09064 0.14353 0.28321 1.17441 0.81414 0.75537 0.51914 0.94577 0.90978 0.75210 0.11188 -0.00603 0.24068 1.17438 0.81409 0.75333 0.51596 0.93200 0.91217 0.77329 0.10996 0.02031 0.23423 1.17440 0.81415 0.75533 0.52461 0.94243 0.91311 0.75406 0.09353 0.01770 0.24395 0.51551 0.24269 0.51555 0.24139 0.51286 0.27071 0.51566 0.25434 0.51157 0.23191 0.51519 0.25054 0.48341 0.15745 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C C C H H H H H H H -0.022716 -0.414973 0.305115 0.448295 0.204831 -0.271737 -0.466194 -0.443740 -0.429892 -0.217233 -0.239707 -0.233267 0.241793 0.243059 0.216430 0.230007 0.256517 0.234267 0.359145 0.00000 8.30684016e-01 6.52054235e-01 2.74397663e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1114 1.6574 0.0001 2.6842 -61.0611 -70.8179 -81.3016 -8.3535 0.0001 0.0005 9.9991 0.2423 -10.2414 -8.3535 0.0001 0.0005 44.7044 65.0863 0.0032 32.7496 9.2317 0.0007 9.8565 12.5419 0.0025 0.0019 -1302.2939 -1229.5209 -88.8981 -141.9211 -0.0170 -149.6222 -0.0199 -0.0261 -0.0281 -396.7550 -294.1709 -252.0936 -0.0039 -0.0096 -29.1782 0 -919.8545111 8.656E-9 6.567E-4 7.4340757,0.1801799,-7.6142556,-6.2105867,0.0000715,0.0003626 C01 [X(C10H7Cl1O1)] 0.830684 0.6520542 0.0000274 @ -0.000543516 -0.001642856 -0.000000948 -0.000039068 -0.000143714 -0.000000280 -0.000294872 -0.001759525 -0.000000072 -0.000220021 0.000868548 -0.000000761 -0.000266811 0.000761433 -0.000000301 0.001290979 0.003569051 0.000002189 0.000020452 -0.000254021 0.000000018 0.000119762 -0.000342289 0.000001076 0.000182076 -0.000243602 -0.000000333 -0.000253766 -0.000008697 0.000000404 -0.000774137 -0.001057378 -0.000000231 0.000307331 0.000115417 -0.000000719 0.000124226 -0.000033039 -0.000000133 -0.000124200 -0.000030678 -0.000000343 -0.000160785 0.000100206 0.000000209 -0.000108483 0.000123090 -0.000000168 0.000289910 -0.000001261 -0.000000100 0.000152188 0.000149977 0.000000180 0.000298733 -0.000170662 0.000000310 171.55939999999998 AuxInfo=1/0/N:12,10,8,7,11,9,4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19ClOC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s1s3;s4;s4;s5;s7s9;s6;s8s11;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000188041 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C10H7ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.55939999999998 0 1 AuxInfo=1/0/N:12,10,8,7,11,9,4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19ClOC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s1s3;s4;s4;s5;s7s9;s6;s8s11;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12098.inp" -scrdir="/scratch/" chk=000188041-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000188041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.003592 0.000667 0.007672 0.001998 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.400031e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.6590005583 142 328 142 46 46 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:12,10,8,7,11,9,4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19ClOC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s1s3;s4;s4;s5;s7s9;s6;s8s11;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.854950 0.000000 2.876083 2.443355 0.000000 4.192206 3.753457 1.460015 0.000000 3.321489 1.399651 1.446344 2.474836 0.000000 1.820627 2.969450 1.441483 2.469703 2.579513 0.000000 5.387782 4.237973 2.512409 1.434767 2.838350 3.795723 0.000000 4.642522 4.948976 2.507692 1.433770 3.797626 2.827219 2.477252 0.000000 4.723880 2.431789 2.483218 2.834079 1.402530 3.841184 2.437258 4.267625 0.000000 5.602767 3.738288 2.885843 2.457491 2.458696 4.323724 1.393068 3.756491 1.422957 0.000000 2.720815 4.365441 2.482159 2.838427 3.842697 1.397476 4.272926 2.438048 4.962400 5.141476 0.000000 4.076316 5.195401 2.883238 2.459503 4.326317 2.450473 3.758489 1.393025 5.139051 4.915995 1.424624 0.000000 6.339562 5.333149 3.493980 2.181268 3.933505 4.650300 1.095238 2.677595 3.437909 2.168661 4.877899 4.067600 0.000000 5.737913 5.897941 3.489992 2.179298 4.653307 3.922810 2.675069 1.095664 4.872236 4.064810 3.438662 2.167807 2.406998 0.000000 5.339561 2.662310 3.472906 3.932358 2.164832 4.738293 3.428036 5.365853 1.098287 2.185420 5.948799 6.215304 4.342067 5.950351 0.000000 6.667247 4.609475 3.980447 3.455435 3.441058 5.418514 2.167907 4.643205 2.179613 1.094807 6.208790 5.887650 2.514152 4.764047 2.502512 0.000000 2.786456 5.024609 3.465115 3.932480 4.730848 2.155906 5.366975 3.428470 5.941847 6.212071 1.094058 2.189025 5.953242 4.343969 6.880802 7.286924 0.000000 4.897155 6.266490 3.977769 3.457989 5.421088 3.432664 4.645683 2.170194 6.206644 5.888353 2.179201 1.094774 4.767742 2.516152 7.290172 6.808386 2.507788 0.000000 3.765446 0.990233 3.277427 4.447843 1.973560 3.949326 4.668305 5.741929 2.466868 3.884926 5.341886 6.109899 5.747737 6.625174 2.262239 4.576211 6.014841 7.192545 0.000000 C10H7ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:12,10,8,7,11,9,4,6,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:19ClOC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s2s3;s1s3;s4;s4;s5;s7s9;s6;s8s11;s7;s8;s9;s10;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.1360687 0.8432505 0.4840000 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= 4095 NPrTT= 20775 LenC2= 3850 LenP2D= 13522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.19D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -919.652483717438 -919.678211266358 -0.025727548920 -919.794515919467 -0.116304653109 -919.798252643485 -0.003736724018 -919.853158168454 -0.054905524969 -919.854175987931 -0.001017819477 -919.854426737923 -0.000250749992 -919.854481392567 -0.000054654644 -919.854484360428 -0.000002967862 -919.854522147901 -0.000037787473 -919.854522156292 -0.000000008391 -919.854522232128 -0.000000075837 -919.854522376480 -0.000000144352 -919.854522383595 -0.000000007115 -919.854522383726 -0.000000000131 -919.854522383738 -0.000000000012 -919.854522383754 -0.000000000017 -919.854522384 17 9.162561918238e+02 -3.605345440191e+03 1.048575725425e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014649. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.36D-15 1.67D-09 XBig12= 4.73D+02 1.29D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.36D-15 1.67D-09 XBig12= 8.42D+01 1.68D+00. 57 vectors produced by pass 2 Test12= 7.36D-15 1.67D-09 XBig12= 7.91D-01 1.17D-01. 57 vectors produced by pass 3 Test12= 7.36D-15 1.67D-09 XBig12= 5.09D-04 2.63D-03. 49 vectors produced by pass 4 Test12= 7.36D-15 1.67D-09 XBig12= 1.21D-07 3.18D-05. 11 vectors produced by pass 5 Test12= 7.36D-15 1.67D-09 XBig12= 8.39D-12 3.52D-07. 2 vectors produced by pass 6 Test12= 7.36D-15 1.67D-09 XBig12= 2.59D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 290 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.985 -7.436 155.074 0.006 0.001 45.851 355.112 -6.894 346.053 0.015 0.004 66.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT659.500S 2017-10-26T04:52:37.000+02:00 -100.69234 -18.79914 -9.98209 -9.96885 -9.93802 -9.93053 -9.91744 -9.91691 -9.91621 -9.91569 -9.91305 -9.90853 -9.17151 -6.99759 -6.98376 -6.98257 -0.98127 -0.81266 -0.77587 -0.74560 -0.69591 -0.68635 -0.64950 -0.58397 -0.57153 -0.54526 -0.49458 -0.47580 -0.45845 -0.43650 -0.41215 -0.39445 -0.38831 -0.37820 -0.36900 -0.35061 -0.33232 -0.32725 -0.31613 -0.30856 -0.30529 -0.27322 -0.24659 -0.23442 -0.23192 -0.18593 -0.07455 -0.05318 -0.00968 -0.00858 0.02871 0.04039 0.08769 0.10972 0.12289 0.12679 0.13574 0.13764 0.15187 0.16935 0.19062 0.20920 0.22059 0.23307 0.24119 0.25607 0.25809 0.25832 0.28887 0.30677 0.31595 0.32977 0.34218 0.34275 0.35163 0.35459 0.35691 0.36927 0.37438 0.38227 0.39317 0.40046 0.40836 0.41223 0.42064 0.42504 0.44080 0.45812 0.48315 0.49128 0.49797 0.52931 0.55894 0.55919 0.60841 0.61703 0.63090 0.63907 0.66153 0.69808 0.70520 0.71655 0.72534 0.75142 0.77387 0.79988 0.81624 0.85417 0.90902 0.91796 0.95138 0.96444 0.98252 0.99104 1.03008 1.09865 1.12279 1.14821 1.16471 1.18048 1.21820 1.24079 1.27684 1.40265 1.44861 1.72671 5.88887 5.92347 5.95620 8.86931 22.23025 22.47328 22.54647 22.56787 22.59986 22.64347 22.66589 22.70536 22.75328 22.77410 41.51610 217.77603 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C C C H H H H H H H -0.022738 -0.414948 0.304974 0.448609 0.204816 -0.271743 -0.466250 -0.443749 -0.429829 -0.217324 -0.239803 -0.233252 0.241801 0.243038 0.216409 0.230034 0.256545 0.234260 0.359150 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O C C C C C C C C C C -0.022738 -0.055798 0.304974 0.448609 0.204816 -0.271743 -0.224448 -0.200711 -0.213420 0.012709 0.016742 0.001008 0.00000 1.05360626e+00 7.18428687e-02 2.68501647e-05 1.62985343e+02 -7.43620972e+00 1.55074345e+02 5.59735811e-03 1.36834931e-03 4.58507375e+01 -11.1553 -6.9513 -0.0008 0.0009 0.0012 3.4573 55.9737 154.1155 217.0802 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 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 55.9490 154.1138 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