Gaussian 09 GINC-KIMIK2030 CBGUSER 000081502 EM64L-G09RevD.01 11-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 163.5374 0 1 AuxInfo=1/0/N:10,11,7,8,6,9,4,5,1,2,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20ClOOC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2;s3;s4s5;s4;s5;s1s7s8;s2;s3;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3371.inp" -scrdir="/scratch/" chk=000081502.chk nprocshared=4 mem=7GB #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 000081502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 0 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 (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 4 4 5 5 6 7 7 8 8 10 10 10 11 11 11 9 4 10 5 11 6 7 6 8 12 9 13 9 14 15 16 17 18 19 20 1.721 1.3612 1.4267 1.3612 1.4267 1.3948 1.3949 1.3948 1.3949 1.0851 1.3948 1.0876 1.3948 1.0853 1.0953 1.0949 1.0953 1.095 1.0952 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 6 3 3 6 4 4 5 4 4 9 5 5 9 1 1 7 2 2 2 15 15 16 3 3 3 18 18 19 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 6 7 7 6 8 8 5 12 12 9 13 13 9 14 14 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 117.067 117.0662 120.0148 119.9832 120.002 119.969 120.0297 120.0013 119.9967 123.4819 116.5214 119.9972 119.5281 120.4747 119.9996 123.0004 117.0 119.9805 120.0163 120.0032 111.5631 107.1657 111.5664 106.9466 112.2942 106.9458 107.1404 111.5811 111.5732 106.9294 106.9221 112.3292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 11 11 5 5 5 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 13 13 5 5 14 14 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 4 4 10 10 10 5 5 11 11 11 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 6 7 15 16 17 6 8 18 19 20 5 12 5 12 9 13 9 13 4 12 4 12 9 14 9 14 1 8 1 8 1 7 1 7 0.004 -179.9627 -63.2651 179.985 63.2343 179.9998 0.0723 179.9704 63.2466 -63.3188 -179.9667 0.053 0.0 -179.9803 179.9809 -0.0358 0.0142 179.9976 -179.9322 0.0494 -0.0047 179.9769 179.9227 -0.0495 -0.0047 -179.9769 179.9426 -0.0237 -0.0406 179.9931 -179.9473 0.019 0.0265 179.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3640 LenP2D= 12572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.29D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01338 0.01339 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02165 0.02166 0.02204 0.02205 0.10040 0.10274 0.10688 0.10688 0.14091 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16104 0.16301 0.18794 0.23505 0.23658 0.24617 0.25000 0.25011 0.25047 0.27742 0.33871 0.34202 0.34209 0.34213 0.34245 0.34315 0.34554 0.35172 0.35382 0.35914 0.40890 0.41476 0.42545 0.42853 0.46078 0.46491 0.46662 0.48428 0.52706 0.56829 RFO step: Lambda=-1.75865981D-05 EMin= 1.33828563D-02 1 2 3 0.00143096 0.00000228 0.00000000 0.00000208 0.00000111 0.00000111 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 A32 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 3.44793 2.64470 2.76644 2.64759 2.76669 2.66701 2.68713 2.68042 2.67499 2.06413 2.64305 2.06313 2.66693 2.06299 2.09364 2.07825 2.09364 2.07821 2.09344 2.09343 2.05189 2.05335 2.16750 2.00202 2.11367 2.00159 2.16155 2.12004 2.07618 2.14189 2.06512 2.05473 2.09174 2.13672 2.04589 2.13486 2.10244 2.06925 2.05808 2.15586 1.94314 1.83615 1.94315 1.91575 1.90876 1.91575 1.83662 1.94298 1.94299 1.91505 1.91505 1.90994 0.00011 -3.14145 -1.06763 3.14143 1.06730 -3.14127 0.00043 3.14123 1.06775 -1.06848 -3.14156 0.00008 0.00000 -3.14155 3.14157 -0.00003 0.00001 -3.14159 -3.14149 0.00005 -0.00001 3.14154 3.14149 -0.00010 0.00002 -3.14157 3.14154 -0.00001 -0.00004 -3.14159 -3.14156 -0.00001 0.00003 3.14158 0.00097 0.00033 0.00070 0.00038 0.00054 -0.00026 0.00013 -0.00021 -0.00009 -0.00015 -0.00050 -0.00012 -0.00028 -0.00030 -0.00033 -0.00012 -0.00033 -0.00010 -0.00031 -0.00031 0.00033 0.00019 0.00026 -0.00009 -0.00017 -0.00015 0.00033 -0.00018 0.00028 0.00018 -0.00046 -0.00018 -0.00002 0.00020 -0.00013 0.00038 -0.00025 -0.00007 -0.00031 0.00038 -0.00014 -0.00027 -0.00015 0.00007 0.00040 0.00007 -0.00031 -0.00013 -0.00013 0.00007 0.00007 0.00040 0.00000 0.00000 -0.00016 0.00000 0.00016 0.00000 0.00000 0.00000 0.00017 -0.00017 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 0.00257 0.00062 0.00131 0.00076 0.00131 -0.00096 0.00019 -0.00013 -0.00080 -0.00052 -0.00127 -0.00042 -0.00076 -0.00059 -0.00026 -0.00049 -0.00026 -0.00049 -0.00026 -0.00026 -0.00156 -0.00141 -0.00025 -0.00007 0.00032 0.00013 -0.00052 0.00039 -0.00022 0.00013 0.00009 -0.00101 0.00016 0.00085 -0.00093 0.00017 0.00076 -0.00046 -0.00100 0.00146 -0.00052 0.00024 -0.00052 0.00054 -0.00022 0.00054 0.00025 -0.00049 -0.00049 0.00048 0.00048 -0.00018 0.00000 0.00000 0.00053 0.00001 -0.00050 -0.00003 -0.00002 0.00002 -0.00045 0.00048 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00273 0.00043 0.00132 0.00045 0.00090 -0.00016 0.00049 -0.00023 0.00024 0.00003 -0.00040 -0.00011 -0.00009 -0.00039 -0.00077 -0.00006 -0.00077 0.00000 -0.00071 -0.00070 0.00130 0.00051 0.00109 -0.00048 -0.00061 -0.00091 0.00153 -0.00062 0.00116 0.00131 -0.00247 -0.00060 -0.00036 0.00096 -0.00052 0.00226 -0.00175 -0.00018 -0.00101 0.00119 -0.00056 -0.00275 -0.00057 0.00012 0.00341 0.00012 -0.00302 -0.00044 -0.00046 0.00012 0.00012 0.00343 -0.00002 -0.00007 -0.00175 0.00004 0.00184 -0.00003 -0.00015 0.00010 0.00198 -0.00179 -0.00005 -0.00008 0.00001 -0.00002 0.00002 0.00005 -0.00003 0.00000 -0.00009 -0.00007 0.00003 0.00005 0.00009 0.00009 -0.00004 -0.00004 0.00007 0.00001 0.00004 -0.00002 -0.00004 0.00002 -0.00003 0.00002 0.00529 0.00105 0.00263 0.00121 0.00221 -0.00112 0.00068 -0.00036 -0.00056 -0.00049 -0.00167 -0.00054 -0.00085 -0.00099 -0.00103 -0.00055 -0.00103 -0.00050 -0.00097 -0.00096 -0.00025 -0.00089 0.00084 -0.00055 -0.00029 -0.00078 0.00101 -0.00024 0.00094 0.00145 -0.00238 -0.00161 -0.00020 0.00181 -0.00145 0.00243 -0.00099 -0.00064 -0.00201 0.00265 -0.00108 -0.00251 -0.00109 0.00065 0.00319 0.00065 -0.00277 -0.00094 -0.00095 0.00060 0.00060 0.00325 -0.00002 -0.00007 -0.00122 0.00005 0.00134 -0.00006 -0.00017 0.00012 0.00154 -0.00131 -0.00005 -0.00009 0.00000 -0.00003 0.00003 0.00005 -0.00002 0.00000 -0.00009 -0.00006 0.00002 0.00005 0.00010 0.00010 -0.00002 -0.00002 0.00007 0.00001 0.00004 -0.00001 -0.00004 0.00001 -0.00004 0.00001 3.45323 2.64575 2.76906 2.64880 2.76890 2.66589 2.68782 2.68007 2.67443 2.06364 2.64137 2.06259 2.66609 2.06200 2.09261 2.07770 2.09260 2.07772 2.09247 2.09247 2.05163 2.05245 2.16834 2.00147 2.11338 2.00082 2.16256 2.11981 2.07711 2.14334 2.06273 2.05312 2.09154 2.13853 2.04445 2.13729 2.10145 2.06861 2.05607 2.15851 1.94206 1.83364 1.94206 1.91640 1.91194 1.91641 1.83385 1.94204 1.94204 1.91565 1.91565 1.91319 0.00009 -3.14152 -1.06885 3.14149 1.06864 -3.14133 0.00026 3.14135 1.06929 -1.06978 3.14158 0.00000 0.00000 -3.14158 -3.14158 0.00002 -0.00001 -3.14159 -3.14158 0.00000 0.00001 3.14159 3.14158 0.00000 -0.00001 3.14159 -3.14158 0.00001 0.00000 3.14159 3.14158 0.00000 -0.00002 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000966 0.000240 0.006263 0.001431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.198645e-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 4 4 5 5 6 7 7 8 8 10 10 10 11 11 11 9 4 10 5 11 6 7 6 8 12 9 13 9 14 15 16 17 18 19 20 1.8246 1.3995 1.4639 1.401 1.4641 1.4113 1.422 1.4184 1.4155 1.0923 1.3986 1.0918 1.4113 1.0917 1.1079 1.0998 1.1079 1.0997 1.1078 1.1078 -DE/DX = 0.001|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003 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 4 5 2 2 6 3 3 6 4 4 5 4 4 9 5 5 9 1 1 7 2 2 2 15 15 16 3 3 3 18 18 19 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 11 6 7 7 6 8 8 5 12 12 9 13 13 9 14 14 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 117.5644 117.648 124.1886 114.7073 121.1041 114.6828 123.8477 121.4695 118.9562 122.7214 118.3224 117.7273 119.8477 122.425 117.2211 122.3183 120.4607 118.5591 117.919 123.5219 111.3338 105.2039 111.3344 109.7645 109.3638 109.7646 105.2308 111.3246 111.3249 109.7245 109.7241 109.4317 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004 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 10 10 4 4 4 11 11 5 5 5 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 13 13 5 5 14 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 4 4 10 10 10 5 5 11 11 11 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 6 7 15 16 17 6 8 18 19 20 5 12 5 12 9 13 9 13 4 12 4 12 9 14 9 14 1 8 1 8 1 7 1 0.0062 -179.9918 -61.1707 179.9909 61.1521 -179.9817 0.0248 179.9794 61.1777 -61.2192 180.0019 0.0047 -0.0002 -179.9975 -180.0012 -0.0017 0.0007 -179.9998 -179.9942 0.0031 -0.0006 179.9967 179.9939 -0.0056 0.0009 180.0014 -180.0029 -0.0004 -0.0023 180.0001 180.0021 -0.0004 0.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 0 163.5374 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-1.03264 0.46508 -0.08999 -0.34049 0.43936 0.21783 -0.31054 0.28993 0.11789 -0.14022 -0.31643 -0.26250 0.01033 0.01025 -0.01639 -0.05009 -0.00983 -0.14144 -0.11745 0.01511 -0.01288 -0.03073 -0.03432 -0.01492 0.03609 -0.03433 -0.01008 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 O 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 H 1S 2S 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 20 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 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1.05699 1.10487 1.31135 0.23095 0.25378 0.46923 1.13221 0.85947 0.93944 0.88055 0.99831 1.16356 1.31205 0.13607 0.35223 0.46993 1.17439 0.81402 0.78009 0.23722 0.78170 0.97233 0.81511 -0.02533 -0.17812 0.19376 1.17438 0.81392 0.77818 0.26031 0.91441 0.84036 0.81331 -0.12252 -0.06019 0.18616 1.17418 0.81410 0.74003 0.53044 0.90673 0.93953 0.84704 0.10966 0.19732 0.29518 1.17423 0.81410 0.74191 0.52699 0.91120 0.92713 0.83237 0.08991 0.14869 0.23933 1.17420 0.81408 0.74123 0.50282 0.94167 0.89807 0.84390 0.16008 -0.02628 0.28370 1.17435 0.81393 0.74778 0.64551 0.94288 0.82556 0.83131 -0.01895 -0.06512 0.25255 1.17427 0.81430 0.74884 0.68159 0.94728 0.74570 0.97549 0.21803 0.07469 0.18289 1.17427 0.81430 0.74864 0.68150 0.70851 0.98400 0.97584 0.05903 0.23526 0.18332 0.51441 0.21170 0.51106 0.21583 0.51625 0.21283 0.51628 0.25654 0.51621 0.23183 0.51628 0.25651 0.51624 0.23243 0.51626 0.25605 0.51622 0.25614 0.6316 -2.6789 0.0011 2.7524 -57.6321 -73.4146 -73.6641 1.8563 0.0011 -0.0028 10.6048 -5.1777 -5.4271 1.8563 0.0011 -0.0028 -8.5223 -58.5216 0.0076 -22.2039 -53.7872 0.0123 -8.8230 -19.6564 0.0036 -0.0051 -1421.5284 -1406.3425 -89.3619 -71.2712 -0.0176 -96.6849 0.0220 0.0138 0.0329 -446.2951 -284.7375 -252.5704 0.0036 0.0063 -26.0097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:10,11,7,8,6,9,4,5,1,2,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20ClOOC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2;s3;s4s5;s4;s5;s1s7s8;s2;s3;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.149729 0.000000 5.265748 4.857593 0.000000 4.097105 1.399515 3.675376 0.000000 4.090063 3.751551 1.401044 2.437638 0.000000 4.626502 2.483993 2.373728 1.411318 1.418420 0.000000 2.779425 2.375767 4.230535 1.421969 2.832712 2.467240 0.000000 2.780663 4.237199 2.485151 2.840807 1.415546 2.472255 2.475494 0.000000 1.824568 3.655204 3.731410 2.414300 2.413111 2.801942 1.398640 1.411280 0.000000 6.491492 1.463935 5.071886 2.449059 4.290365 2.872948 3.720441 5.141048 4.862254 0.000000 5.443551 6.170175 1.464072 4.887584 2.451556 3.718812 5.137009 2.871432 4.280163 6.506248 0.000000 5.718070 2.798375 2.540872 2.202616 2.162199 1.092288 3.471618 3.444262 3.893639 2.593487 4.002592 0.000000 2.936362 2.570865 5.321567 2.181568 3.924401 3.450424 1.091762 3.469660 2.187615 4.032058 6.209665 4.372096 0.000000 2.897817 5.327737 2.789979 3.932256 2.201791 3.471708 3.454176 1.091687 2.178434 6.215483 2.581394 4.355008 4.360122 0.000000 6.779361 2.133226 4.826203 2.773576 4.214123 2.858785 4.092949 5.191887 5.091900 1.107905 6.262855 2.383701 4.531652 6.224201 0.000000 7.193761 2.048665 6.171332 3.325466 5.356822 3.945658 4.423946 6.120899 5.686589 1.099761 7.603188 3.686906 4.495333 7.207298 1.805813 0.000000 6.779172 2.133234 4.826038 2.773454 4.213905 2.858616 4.092794 5.191657 5.091695 1.107904 6.262539 2.383623 4.531537 6.223961 1.808000 1.805814 0.000000 6.543256 6.906350 2.049125 5.708726 3.327917 4.422357 6.116101 3.944572 5.344953 7.048656 1.099744 4.463628 7.201544 3.674619 6.721220 8.146473 6.720870 0.000000 5.170758 6.439006 2.133151 5.119310 2.775953 4.091321 5.189219 2.856539 4.208869 6.897107 1.107800 4.504277 6.218628 2.372557 6.819471 7.976690 6.575012 1.805270 0.000000 5.170979 6.439463 2.133153 5.119730 2.776250 4.091694 5.189623 2.856790 4.209196 6.897597 1.107797 4.504605 6.219046 2.372616 6.575826 7.977226 6.819598 1.805264 1.808586 0.000000 0.9268832 0.7495416 0.4166681 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3619 LenP2D= 12416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.20D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -919.847580969516 -919.906928349083 -0.059347379567 -920.030775602147 -0.123847253064 -920.030683261771 0.000092340376 -920.038221560282 -0.007538298511 -920.038471249206 -0.000249688924 -920.038482260050 -0.000011010845 -920.038485272412 -0.000003012362 -920.038632507651 -0.000147235240 -920.038632636515 -0.000000128864 -920.038632601726 0.000000034790 -920.038632705958 -0.000000104233 -920.038632709387 -0.000000003429 -920.038632709637 -0.000000000250 -920.038632709646 -0.000000000009 -920.038632709663 -0.000000000017 -920.038632710 16 9.173848329862e+02 -3.517738752728e+03 1.005167665933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48499552e-01 -1.05397075e+00 4.42610284e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.017946497 0.040623892 0.000001707 -0.022816789 0.023761144 -0.000020586 -0.008657679 -0.031738794 0.000033928 0.016010226 -0.014496582 0.000084238 0.001234942 0.021235091 -0.000085906 0.007078061 -0.021616101 -0.000006888 -0.009396381 0.024127411 -0.000027338 0.016100597 0.017998769 0.000020999 -0.024376314 -0.037365213 0.000006983 -0.018872588 -0.009158159 -0.000012823 0.017674824 -0.011991450 -0.000079450 -0.002835650 -0.003433247 0.000001124 -0.003469409 0.002872059 -0.000001446 0.004432596 -0.001876294 -0.000000321 0.005261921 -0.006383847 -0.003799711 -0.004624534 0.004703312 -0.000002192 0.005276310 -0.006380526 0.003809200 -0.001692806 -0.006286766 -0.000001056 0.002871050 0.007716260 0.003804602 0.002855126 0.007689039 -0.003725065 0.040623892 0.013035165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.054323446335 -920.054527153456 -0.000203707122 -920.054497047539 0.000030105917 -920.054590783177 -0.000093735638 -920.054592339769 -0.000001556592 -920.054689069758 -0.000096729989 -920.054689038087 0.000000031671 -920.054689107101 -0.000000069013 -920.054689247476 -0.000000140376 -920.054689253139 -0.000000005662 -920.054689253477 -0.000000000338 -920.054689253513 -0.000000000036 -920.054689253525 -0.000000000012 -920.054689254 13 9.165749038391e+02 -3.486067021382e+03 9.899208568671e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 -100.699426 -18.801256 -18.799345 -9.978407 -9.976688 -9.969143 -9.957153 -9.955165 -9.913767 -9.909494 -9.909329 -9.178504 -7.004264 -6.990533 -6.990198 -0.978077 -0.975788 -0.806645 -0.758399 -0.700125 -0.679368 -0.644376 -0.638108 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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 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 O 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 H 1S|2S|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|20 H 1S|2S 0.74383 1.22403 0.97455 1.01043 1.08677 0.93245 1.80042 1.78468 1.80251 0.22749 0.22873 0.22794 0.89357 0.69315 0.91369 0.92049 0.62164 0.98515 1.13233 0.85936 0.94586 0.90174 1.02397 1.09512 1.31067 0.23738 0.28316 0.47925 1.13233 0.85936 0.94539 0.90200 0.99070 1.12734 1.31195 0.16961 0.35374 0.48033 1.17448 0.81405 0.77867 0.29820 0.76560 0.95640 0.80377 -0.03453 -0.15653 0.20506 1.17448 0.81396 0.77741 0.31608 0.89108 0.82826 0.80419 -0.11342 -0.07144 0.19878 1.17423 0.81414 0.73997 0.54642 0.89247 0.93300 0.83940 0.10118 0.17837 0.28901 1.17428 0.81412 0.74443 0.54643 0.90906 0.91811 0.82261 0.07846 0.15461 0.23888 1.17425 0.81414 0.74076 0.52274 0.93765 0.88111 0.84138 0.15479 -0.00460 0.28160 1.17451 0.81394 0.74861 0.66540 0.93225 0.77319 0.82327 -0.06886 -0.06811 0.25146 1.17435 0.81432 0.74852 0.68931 0.92547 0.74360 0.96623 0.20307 0.08375 0.18755 1.17435 0.81432 0.74839 0.68942 0.68843 0.98015 0.96671 0.05793 0.22991 0.18781 0.50996 0.22179 0.50684 0.21412 0.51091 0.21925 0.51123 0.26433 0.51274 0.24029 0.51123 0.26433 0.51277 0.24074 0.51125 0.26355 0.51125 0.26354 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O O C C C C C C C C H H H H H H H H H -0.071504 -0.268838 -0.272750 0.394826 0.380614 -0.508184 -0.400971 -0.343818 -0.045661 -0.536165 -0.537427 0.268246 0.279033 0.269842 0.224441 0.246967 0.224442 0.246491 0.225207 0.225208 0.00000 2.02400147e-01 -1.24399880e+00 1.94745643e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5144 -3.1619 0.0005 3.2035 -56.0572 -74.5304 -74.4040 1.1086 0.0007 -0.0017 12.2734 -6.1999 -6.0735 1.1086 0.0007 -0.0017 -8.9809 -73.1398 -0.0159 -22.6530 -57.4853 -0.0021 -8.5860 -21.7779 -0.0029 -0.0042 -1445.0680 -1514.0194 -90.6636 -67.1970 -0.0108 -100.4502 -0.0666 -0.0001 -0.0614 -468.5523 -297.9713 -271.2407 -0.0259 0.0039 -22.9674 0 -920.0546893 7.018E-9 4.5E-4 9.1249364,-4.6094674,-4.515469,0.8241948,0.0005493,-0.0012298 C01 [X(C8H9Cl1O2)] 0.2024001 -1.2439988 0.0001947 @ 0.000416038 0.000873619 0.000001310 -0.000021451 0.000607985 0.000000925 -0.000412509 -0.000478525 0.000007900 0.000308136 -0.000446513 0.000004042 -0.000247728 0.000153515 -0.000010404 -0.000182359 0.000597689 -0.000001473 0.000485644 0.000673942 -0.000001331 0.000293254 0.000009241 0.000003971 -0.000860727 -0.001594361 -0.000001813 -0.000139538 -0.001554857 -0.000002107 0.001235507 0.000721283 0.000000563 0.000340817 0.000040603 0.000001130 -0.000005805 -0.000165684 0.000000169 -0.000347188 0.000254377 -0.000000975 -0.000154475 0.000388717 0.000105356 0.000142221 0.000143319 -0.000000338 -0.000154476 0.000389762 -0.000104663 -0.000203577 0.000031332 -0.000000742 -0.000245704 -0.000323837 -0.000089192 -0.000246080 -0.000321607 0.000087673 163.5374 AuxInfo=1/0/N:10,11,7,8,6,9,4,5,1,2,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20ClOOC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2;s3;s4s5;s4;s5;s1s7s8;s2;s3;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000081502 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 163.5374 0 1 AuxInfo=1/0/N:10,11,7,8,6,9,4,5,1,2,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20ClOOC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2;s3;s4s5;s4;s5;s1s7s8;s2;s3;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1814.inp" -scrdir="/scratch/" chk=000081502-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 000081502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 0 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 (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| 0.001603 0.000450 0.009966 0.002698 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.555120e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.5165647118 136 312 136 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.5374 AuxInfo=1/0/N:10,11,7,8,6,9,4,5,1,2,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20ClOOC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2;s3;s4s5;s4;s5;s1s7s8;s2;s3;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.149730 0.000000 5.265749 4.857593 0.000000 4.097105 1.399515 3.675377 0.000000 4.090063 3.751551 1.401045 2.437637 0.000000 4.626502 2.483993 2.373728 1.411318 1.418419 0.000000 2.779425 2.375767 4.230535 1.421969 2.832711 2.467239 0.000000 2.780663 4.237199 2.485152 2.840806 1.415545 2.472255 2.475493 0.000000 1.824568 3.655204 3.731411 2.414300 2.413111 2.801942 1.398639 1.411280 0.000000 6.491492 1.463935 5.071886 2.449059 4.290365 2.872948 3.720441 5.141048 4.862254 0.000000 5.443550 6.170175 1.464071 4.887583 2.451557 3.718812 5.137008 2.871432 4.280163 6.506248 0.000000 5.718070 2.798374 2.540872 2.202616 2.162199 1.092288 3.471617 3.444261 3.893638 2.593487 4.002592 0.000000 2.936363 2.570865 5.321567 2.181568 3.924401 3.450423 1.091763 3.469659 2.187615 4.032058 6.209665 4.372095 0.000000 2.897816 5.327737 2.789980 3.932256 2.201791 3.471709 3.454175 1.091687 2.178434 6.215483 2.581394 4.355007 4.360122 0.000000 6.779362 2.133226 4.826204 2.773577 4.214123 2.858785 4.092949 5.191887 5.091900 1.107904 6.262855 2.383702 4.531652 6.224201 0.000000 7.193762 2.048665 6.171333 3.325466 5.356822 3.945658 4.423947 6.120899 5.686589 1.099761 7.603188 3.686907 4.495333 7.207298 1.805813 0.000000 6.779172 2.133233 4.826038 2.773454 4.213905 2.858616 4.092794 5.191657 5.091694 1.107904 6.262539 2.383623 4.531536 6.223961 1.808000 1.805815 0.000000 6.543257 6.906350 2.049125 5.708726 3.327918 4.422358 6.116101 3.944573 5.344953 7.048656 1.099744 4.463628 7.201545 3.674620 6.721220 8.146473 6.720870 0.000000 5.170758 6.439005 2.133151 5.119309 2.775953 4.091321 5.189218 2.856539 4.208869 6.897107 1.107800 4.504276 6.218628 2.372557 6.819471 7.976690 6.575012 1.805271 0.000000 5.170979 6.439463 2.133153 5.119730 2.776250 4.091694 5.189623 2.856791 4.209196 6.897597 1.107797 4.504604 6.219046 2.372616 6.575826 7.977227 6.819598 1.805263 1.808586 0.000000 C8H9ClO2 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 0 163.5374 AuxInfo=1/0/N:10,11,7,8,6,9,4,5,1,2,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20ClOOC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2;s3;s4s5;s4;s5;s1s7s8;s2;s3;s6;s7;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.9268833 0.7495414 0.4166681 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= 3916 NPrTT= 19563 LenC2= 3619 LenP2D= 12416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.20D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -919.885610655353 -919.934972584283 -0.049361928930 -920.047232110060 -0.112259525776 -920.048015992072 -0.000783882012 -920.054262069862 -0.006246077791 -920.054587821035 -0.000325751172 -920.054604440298 -0.000016619264 -920.054608181876 -0.000003741578 -920.054687703869 -0.000079521993 -920.054687729509 -0.000000025640 -920.054687747957 -0.000000018448 -920.054687846162 -0.000000098205 -920.054687850576 -0.000000004414 -920.054687850891 -0.000000000315 -920.054687850927 -0.000000000036 -920.054687850926 0.000000000002 -920.054687851 16 9.165746018691e+02 -3.486066084859e+03 9.899202304269e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.50D-15 1.59D-09 XBig12= 2.45D+02 7.19D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.50D-15 1.59D-09 XBig12= 7.43D+01 1.65D+00. 60 vectors produced by pass 2 Test12= 6.50D-15 1.59D-09 XBig12= 5.84D-01 1.15D-01. 60 vectors produced by pass 3 Test12= 6.50D-15 1.59D-09 XBig12= 5.71D-04 4.32D-03. 43 vectors produced by pass 4 Test12= 6.50D-15 1.59D-09 XBig12= 1.20D-07 4.03D-05. 9 vectors produced by pass 5 Test12= 6.50D-15 1.59D-09 XBig12= 6.53D-12 3.04D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.59D-09 XBig12= 1.19D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 294 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.293 -0.023 124.711 -0.002 -0.007 50.936 242.764 1.873 238.082 -0.006 -0.017 74.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT578.200S 2017-06-11T11:18:25.000+02:00 -100.69945 -18.80126 -18.79935 -9.97842 -9.97670 -9.96916 -9.95716 -9.95516 -9.91378 -9.90950 -9.90934 -9.17852 -7.00428 -6.99055 -6.99022 -0.97808 -0.97579 -0.80666 -0.75841 -0.70013 -0.67937 -0.64438 -0.63811 -0.54577 -0.54203 -0.49177 -0.45990 -0.44516 -0.44449 -0.42102 -0.41603 -0.39965 -0.39005 -0.37544 -0.35757 -0.35426 -0.34310 -0.30783 -0.30565 -0.29308 -0.29078 -0.26525 -0.24556 -0.20726 -0.19681 -0.03999 -0.03036 -0.01576 0.03966 0.04348 0.08298 0.09091 0.09806 0.10653 0.13944 0.15259 0.15996 0.16209 0.16415 0.16741 0.18911 0.19593 0.20227 0.22424 0.22974 0.23715 0.25887 0.28193 0.28465 0.29010 0.29800 0.30019 0.33687 0.34310 0.34556 0.35208 0.36659 0.38728 0.39443 0.41346 0.41359 0.41778 0.42244 0.43279 0.47456 0.49004 0.53392 0.53683 0.57475 0.59646 0.62959 0.64183 0.66339 0.68091 0.71467 0.74596 0.75837 0.77970 0.79838 0.80095 0.84698 0.85221 0.88312 0.92041 0.96360 1.00043 1.03459 1.04076 1.04282 1.04603 1.07466 1.08728 1.09432 1.10924 1.19534 1.20583 1.28299 1.31812 1.43658 1.74117 1.80707 5.87850 5.91333 5.91607 8.81245 22.24791 22.50456 22.50837 22.51971 22.53627 22.66324 22.68855 22.77109 41.53434 41.56486 217.71349 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 Cl O O C C C C C C C C H H H H H H H H H -0.071545 -0.268847 -0.272742 0.394834 0.380632 -0.508264 -0.400954 -0.343789 -0.045656 -0.536086 -0.537407 0.268237 0.279057 0.269852 0.224414 0.246955 0.224414 0.246485 0.225205 0.225205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O C C C C C C C C -0.071545 -0.268847 -0.272742 0.394834 0.380632 -0.240027 -0.121897 -0.073937 -0.045656 0.159697 0.159489 0.00000 3.57741343e-01 1.20868833e+00 1.94483877e-04 1.37292754e+02 -2.30255222e-02 1.24711437e+02 -2.46901865e-03 -6.58414374e-03 5.09358289e+01 -7.0292 0.0003 0.0022 0.0027 4.0926 7.3710 80.3948 94.8129 164.5033 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 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 80.3766 94.7819 164.5033 167.7504 177.8793 206.6496 217.3833 268.9169 273.8888 298.8839 361.5188 424.6681 468.3918 520.7264 541.6032 593.5020 594.7086 674.4329 803.3237 812.9246 838.9916 850.1983 879.7097 974.5251 996.6521 1038.5340 1090.4198 1113.6256 1115.2606 1142.7642 1158.4993 1167.4386 1250.5043 1272.5716 1393.1102 1423.8340 1430.7090 1454.0024 1458.0936 1467.6582 1467.7417 1477.4996 1478.9783 1579.6713 1613.6307 2958.8719 2959.0753 3045.5827 3045.9090 3127.0419 3127.2547 3185.0880 3186.9480 3191.5363 3.3335 3.4179 4.3471 3.9893 4.8073 1.7243 2.0192 1.6857 1.7000 4.0016 7.1026 5.9484 5.6516 5.3585 5.1353 4.0901 4.2000 1.9476 9.1907 1.4582 1.4316 1.8020 7.0552 5.8094 9.1586 2.8017 1.4992 1.2596 1.2594 1.6890 1.3605 1.6896 1.2299 6.3692 7.4930 1.7185 1.4971 1.6180 1.9681 1.0493 1.0491 1.0796 1.1498 7.1602 7.2268 1.0332 1.0333 1.1037 1.1038 1.0994 1.0994 1.0911 1.0919 1.0935 0.0127 0.0181 0.0693 0.0661 0.0896 0.0434 0.0562 0.0718 0.0751 0.2106 0.5469 0.6321 0.7305 0.8561 0.8875 0.8488 0.8752 0.5219 3.4945 0.5678 0.5937 0.7674 3.2169 3.2506 5.3600 1.7804 1.0503 0.9203 0.9229 1.2995 1.0758 1.3567 1.1332 6.0771 8.5679 2.0526 1.8055 2.0155 2.4653 1.3317 1.3316 1.3885 1.4819 10.5271 11.0868 5.3296 5.3308 6.0319 6.0337 6.3340 6.3351 6.5219 6.5343 6.5625 10.7021 0.0015 3.8746 2.1017 1.0175 1.9646 0.0258 0.2394 0.7847 4.3884 5.1706 1.3605 2.8091 12.5046 1.2008 0.0095 0.8067 21.9837 68.0046 14.4705 1.2761 86.4335 16.3874 2.2302 71.5415 86.5775 11.0476 0.1064 0.3404 144.7467 3.5042 120.5148 1.6961 26.1903 36.5345 43.0166 41.1710 36.0049 71.8455 0.1400 27.2894 21.2151 17.1753 205.0349 292.5224 74.9589 39.7224 19.8082 72.8138 23.8119 20.7907 1.3334 0.7650 0.9906 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 -0.25 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 0.03 0.00 0.00 0.05 -0.18 -0.07 -0.29 0.00 0.00 -0.38 0.18 0.07 -0.29 0.00 0.00 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