Gaussian 09 GINC-KIMIK2131 CBGUSER 000080331 EM64L-G09RevD.01 12-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 139.51600000000002 0 1 AuxInfo=1/0/N:9,7,8,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClOOC3C3C3C3C3C3HHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7757.inp" -scrdir="/scratch/" chk=000080331.chk nprocshared=8 mem=31GB #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 000080331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 16 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 4 4 5 5 7 7 8 8 9 6 4 13 5 14 6 7 6 8 9 10 9 11 12 1.7297 1.3634 0.9726 1.3633 0.9728 1.395 1.3948 1.395 1.3949 1.3948 1.0867 1.395 1.0867 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 6 3 3 6 1 1 4 4 4 9 5 5 9 7 7 8 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 14 6 7 7 6 8 8 4 5 5 9 10 10 9 11 11 8 12 12 109.1851 108.2558 121.3779 118.6116 120.0105 121.3863 118.6184 119.9953 120.0083 119.9976 119.9942 119.9938 120.856 119.1502 120.0014 120.4015 119.5971 120.0048 120.0067 119.9884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 10 10 5 5 11 11 2 2 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 5 5 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 6 8 1 5 1 5 9 10 9 10 1 4 1 4 9 11 9 11 8 12 8 12 7 12 7 12 -179.9996 0.015 0.007 179.9926 0.011 -179.9757 179.9962 0.0095 179.9761 -0.0191 -0.0095 179.9953 -0.0061 179.9806 -179.9914 -0.0047 -179.9858 0.0068 0.0 179.9926 0.0047 -179.9939 -179.9999 0.0014 0.0 179.9987 -179.9926 0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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= 2346 NPrTT= 11831 LenC2= 2236 LenP2D= 8121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.06D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02159 0.02160 0.02176 0.02177 0.15045 0.16000 0.16000 0.16053 0.17324 0.20705 0.23021 0.23513 0.24993 0.25436 0.26444 0.28075 0.35198 0.35255 0.35341 0.42452 0.42755 0.46144 0.46485 0.46914 0.48359 0.52290 0.52680 0.52813 0.54619 RFO step: Lambda=-6.58574667D-05 EMin= 2.15519894D-02 1 2 3 0.00199934 0.00000641 0.00000000 0.00000311 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 3.42959 2.64182 1.86871 2.63210 1.87792 2.67100 2.68081 2.68266 2.67168 2.67097 2.07386 2.66495 2.06575 2.06884 1.93265 1.92202 2.04818 2.15133 2.08367 2.13213 2.05904 2.09201 2.10469 2.07231 2.10618 2.08747 2.09120 2.10451 2.08184 2.07087 2.13047 2.11519 2.08537 2.08263 -3.14148 0.00009 0.00000 -3.14155 0.00001 -3.14159 -3.14156 0.00002 -3.14158 -0.00002 0.00000 3.14155 0.00001 -3.14157 3.14156 -0.00002 3.14156 -0.00003 0.00000 -3.14159 -0.00001 3.14158 -3.14157 0.00002 0.00001 -3.14157 -3.14158 0.00001 0.00245 0.00050 0.00027 0.00083 0.00086 -0.00112 -0.00141 -0.00186 0.00051 -0.00064 -0.00051 -0.00144 -0.00032 -0.00009 -0.00027 0.00026 0.00063 -0.00022 -0.00041 0.00076 0.00025 -0.00101 -0.00034 -0.00087 0.00121 -0.00004 0.00002 0.00002 0.00006 -0.00021 0.00015 0.00020 -0.00026 0.00006 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 0.00497 0.00094 0.00071 0.00017 0.00024 0.00015 -0.00042 -0.00131 0.00003 0.00002 0.00002 -0.00002 0.00011 0.00023 -0.00246 -0.00586 -0.00145 0.00169 -0.00024 -0.00021 0.00021 0.00000 0.00147 -0.00227 0.00080 -0.00082 -0.00060 0.00142 -0.00093 -0.00124 0.00217 0.00119 -0.00079 -0.00040 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00742 0.00118 0.00049 0.00223 0.00210 -0.00259 -0.00293 -0.00348 0.00163 -0.00128 -0.00149 -0.00322 -0.00100 -0.00028 -0.00035 0.00530 0.00319 -0.00102 -0.00218 0.00369 0.00086 -0.00454 -0.00216 -0.00290 0.00506 -0.00002 0.00038 -0.00035 0.00099 -0.00121 0.00022 0.00070 -0.00139 0.00070 -0.00006 -0.00001 0.00001 -0.00005 0.00001 0.00003 -0.00004 -0.00002 -0.00005 0.00000 0.00000 0.00005 -0.00002 -0.00004 0.00004 0.00002 0.00005 0.00004 0.00000 -0.00002 0.00001 0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.01238 0.00212 0.00120 0.00239 0.00234 -0.00244 -0.00335 -0.00478 0.00166 -0.00125 -0.00147 -0.00324 -0.00089 -0.00005 -0.00282 -0.00056 0.00174 0.00067 -0.00241 0.00347 0.00107 -0.00454 -0.00069 -0.00517 0.00586 -0.00085 -0.00022 0.00107 0.00005 -0.00245 0.00239 0.00189 -0.00219 0.00030 -0.00006 -0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00004 -0.00003 -0.00002 0.00002 0.00001 0.00006 -0.00001 -0.00002 0.00003 0.00003 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 3.44197 2.64395 1.86991 2.63449 1.88026 2.66856 2.67746 2.67788 2.67334 2.66972 2.07240 2.66171 2.06486 2.06879 1.92983 1.92146 2.04992 2.15200 2.08126 2.13561 2.06011 2.08747 2.10401 2.06714 2.11204 2.08663 2.09097 2.10558 2.08190 2.06842 2.13287 2.11707 2.08318 2.08293 -3.14154 0.00007 0.00001 3.14159 0.00001 -3.14159 3.14159 -0.00001 3.14158 -0.00001 0.00001 -3.14158 -0.00001 3.14159 -3.14159 0.00001 -3.14158 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002445 0.000602 0.009765 0.002000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.158163e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 4 4 5 5 7 7 8 8 9 6 4 13 5 14 6 7 6 8 9 10 9 11 12 1.8149 1.398 0.9889 1.3928 0.9938 1.4134 1.4186 1.4196 1.4138 1.4134 1.0974 1.4102 1.0931 1.0948 -DE/DX = 0.0024|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0008|-DE/DX = 0.0009|-DE/DX = -0.0011|-DE/DX = -0.0014|-DE/DX = -0.0019|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0014|-DE/DX = -0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 4 5 2 2 6 3 3 6 1 1 4 4 4 9 5 5 9 7 7 8 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 13 14 6 7 7 6 8 8 4 5 5 9 10 10 9 11 11 8 12 12 110.7324 110.1238 117.3521 123.2622 119.3857 122.1623 117.9742 119.8635 120.5899 118.7349 120.6752 119.6035 119.8168 120.5797 119.2809 118.652 122.0671 121.1912 119.4829 119.3259 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0012|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 13 13 14 14 2 2 7 7 2 2 6 6 3 3 8 8 3 3 6 6 4 4 10 10 5 5 11 2 2 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 5 5 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 6 8 1 5 1 5 9 10 9 10 1 4 1 4 9 11 9 11 8 12 8 12 7 12 7 -179.9935 0.0054 0.0001 180.0023 0.0008 -179.9999 180.0018 0.0011 180.0008 -0.0013 -0.0003 -180.0024 0.0004 180.0011 -180.0018 -0.0011 -180.0019 -0.0017 0.0002 180.0004 -0.0006 -180.001 180.0016 0.0012 0.0007 180.001 -179.9996 -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 0 139.51600000000002 AuxInfo=1/0/N:9,7,8,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClOOC3C3C3C3C3C3HHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.988643 0.000000 2.988543 4.809800 0.000000 2.711325 1.363420 3.671467 0.000000 2.711195 3.671490 1.363332 2.416100 0.000000 1.729700 2.405295 2.405332 1.394969 1.394986 0.000000 4.008521 2.371858 4.153025 1.394800 2.789960 2.416139 0.000000 4.008420 4.152851 2.371953 2.789698 1.394900 2.416055 2.416100 0.000000 4.519500 3.649508 3.649717 2.415832 2.416102 2.789800 1.394849 1.394955 0.000000 4.874804 2.618411 5.239539 2.163632 3.876612 3.406635 1.086738 3.395119 2.145538 0.000000 4.869996 5.239450 2.610759 3.876375 2.158900 3.403557 3.398135 1.086696 2.150396 4.286304 0.000000 5.605501 4.523451 4.523458 3.400038 3.400156 3.875800 2.154092 2.153994 1.086000 2.467326 2.474487 0.000000 3.957516 0.972606 5.568782 1.917400 4.333500 3.202382 2.370781 4.552231 3.760766 2.185945 5.617867 4.457276 0.000000 2.375022 4.732656 0.972779 3.796305 1.906798 2.409426 4.566102 3.173793 4.321963 5.638675 3.555747 5.281961 5.592269 0.000000 1.8123391 1.5403434 0.8326540 -9.96070 -9.91568 -9.91028 -9.90434 -9.20641 -7.03169 -7.01833 -7.01777 -1.00676 -1.00162 -0.83530 -0.78220 -0.68932 -0.68001 -0.59105 -0.57542 -0.52741 -0.48422 -0.46163 -0.44361 -0.40810 -0.40222 -0.36770 -0.35329 -0.35173 -0.32356 -0.31420 -0.31263 -0.29220 -0.28458 -0.21175 -0.20136 -0.03892 -0.02796 -0.00274 0.03119 0.06229 0.10690 0.11146 0.13414 0.15774 0.17425 0.18456 0.21509 0.23981 0.25348 0.26058 0.28316 0.32323 0.32854 0.33456 0.35895 0.36892 0.37116 0.38816 0.39094 0.39461 0.39593 0.41412 0.45051 0.48947 0.49410 0.49866 0.52500 0.53262 0.60830 0.62813 0.62927 0.68195 0.69915 0.71401 0.72552 0.73244 0.73838 0.76431 0.85513 0.87541 0.90910 0.92388 0.96568 0.98833 1.03433 1.06313 1.08394 1.13443 1.16660 1.22717 1.41352 1.68892 1.74926 5.86020 5.88938 5.90898 8.85833 22.22413 22.53469 22.55608 22.64009 22.65817 22.78023 41.50076 41.52646 217.77668 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 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 -100.72575 -18.80616 -18.79981 -9.98349 -9.98043 -9.96070 -9.91568 -9.91028 -9.90434 -9.20641 -7.03169 -7.01833 -7.01777 -1.00676 -1.00162 -0.83530 -0.78220 -0.68932 -0.68001 -0.59105 -0.57542 -0.52741 -0.48422 -0.46163 -0.44361 -0.40810 -0.40222 -0.36770 -0.35329 -0.35173 -0.32356 -0.31420 -0.31263 -0.29220 -0.28458 -0.21175 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0.00001 -0.04979 0.01250 -0.05409 0.00429 0.00005 -0.01063 -0.05931 0.00001 0.08288 -0.07057 0.11087 0.00011 0.11373 0.04485 0.19868 -0.06557 -0.00012 0.00412 -0.05541 -0.17909 0.00075 0.17921 -0.00132 -0.00003 -0.27026 -0.60617 -0.28559 -0.16053 0.02685 -0.03205 -0.69864 0.42955 -0.47820 -0.62433 0.03986 -0.00086 0.09746 -0.02140 -0.43005 -0.52412 0.00000 -0.01395 0.01066 0.01799 -0.00592 0.00506 -0.00617 -0.00687 -0.00351 -0.00387 -0.01884 -0.02588 0.00373 0.00009 0.00007 0.00048 0.00049 -0.00062 -0.00047 0.00043 0.00039 0.00118 0.00273 -0.00029 0.00195 0.00000 0.00292 0.00299 0.00134 0.01656 0.02705 0.01743 0.01900 -0.06132 -0.08085 -0.06591 -0.00770 0.04249 0.03174 0.00001 -0.02817 0.00015 0.06608 -0.08339 0.00002 -0.03040 0.07047 0.00002 -0.00002 0.00000 -0.00001 0.00005 0.10140 0.14659 1.36322 -0.00158 -0.29627 -0.48398 -0.17062 -0.87385 -0.42354 0.60682 -0.08367 -0.03844 0.00002 0.29784 0.00015 -0.00003 -0.20497 -0.11244 -0.26783 -0.13264 0.00007 0.06338 0.47012 -0.00013 0.24929 -0.46270 0.21274 0.00020 0.02040 0.10238 0.23237 -0.23422 0.00445 0.31693 -0.13362 0.59064 -0.00101 -0.10748 0.20639 0.00024 0.31012 1.28848 0.60657 -0.85847 -1.15529 0.24483 -0.22456 -0.98609 1.04433 0.50296 -0.24149 -0.32980 -0.33766 -0.33675 0.20784 0.37164 -0.00003 -0.00035 -0.20995 -0.18741 -0.01246 -0.04413 -0.00987 0.03473 0.04378 0.01852 -0.01261 -0.00083 -0.03894 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74382 1.22404 0.97455 1.00966 1.08891 0.92728 1.80273 1.78281 1.80305 0.22680 0.22836 0.22750 0.92850 0.67623 0.92549 0.92606 0.52068 0.96439 1.13223 0.85950 0.94734 0.87945 0.98332 1.18665 1.31487 0.19388 0.39154 0.51987 1.13225 0.85947 0.94902 0.88421 1.12289 1.05033 1.30849 0.35990 0.21425 0.51839 1.17435 0.81397 0.77799 0.21638 0.81995 0.92535 0.82713 -0.09240 -0.12428 0.17425 1.17437 0.81397 0.77861 0.21648 0.81270 0.93567 0.82286 -0.02995 -0.12756 0.17895 1.17417 0.81402 0.72980 0.68348 0.94866 0.77470 0.93645 0.22180 -0.02402 0.29868 1.17425 0.81418 0.74258 0.52625 0.93499 0.89706 0.83890 0.19607 0.05120 0.28396 1.17427 0.81416 0.74719 0.52001 0.94677 0.89796 0.81522 0.13412 0.07321 0.25162 1.17439 0.81415 0.75791 0.49107 0.91703 0.95012 0.75340 -0.05988 0.13100 0.23653 0.51730 0.25786 0.51340 0.22693 0.51917 0.24448 0.49071 0.14417 0.48727 0.16377 -1.7287 1.7240 0.0003 2.4414 -53.6706 -54.1496 -61.7343 -6.8408 0.0000 0.0007 2.8476 2.3686 -5.2162 -6.8408 0.0000 0.0007 -41.9281 54.0212 0.0035 14.9379 25.5936 0.0022 0.4824 11.4007 0.0039 -0.0012 -625.4884 -814.1315 -64.0727 -29.5688 -0.0084 -15.0188 -0.0025 0.0012 -0.0040 -242.3728 -134.5933 -167.9465 0.0018 0.0064 1.8576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.51600000000002 AuxInfo=1/0/N:9,7,8,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClOOC3C3C3C3C3C3HHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.996514 0.000000 3.061435 4.863402 0.000000 2.811102 1.397993 3.747207 0.000000 2.790380 3.713899 1.392845 2.461787 0.000000 1.814860 2.401649 2.461786 1.413431 1.419604 0.000000 4.126819 2.478378 4.226199 1.418624 2.833812 2.445007 0.000000 4.112719 4.241302 2.405457 2.844693 1.413793 2.452107 2.459898 0.000000 4.625036 3.750331 3.694956 2.447708 2.436769 2.810398 1.413419 1.410232 0.000000 4.993829 2.739653 5.323573 2.182911 3.931252 3.439898 1.097442 3.453816 2.186408 0.000000 4.952582 5.333658 2.605404 3.937599 2.162376 3.434075 3.460169 1.093149 2.195594 4.370650 0.000000 5.719797 4.643952 4.570757 3.437893 3.426997 3.905179 2.172425 2.167863 1.094781 2.510552 2.526954 0.000000 3.985367 0.988879 5.679592 1.977637 4.435194 3.240582 2.539619 4.713791 3.940391 2.378061 5.796715 4.663846 0.000000 2.454295 4.803865 0.993754 3.910272 1.969770 2.504879 4.680067 3.241880 4.404583 5.762054 3.578282 5.366072 5.710681 0.000000 1.7601093 1.4643525 0.7993335 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= 107 107 107 107 107 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 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= 2346 NPrTT= 11831 LenC2= 2233 LenP2D= 8050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.65D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -841.376995326402 -841.405396063163 -0.028400736761 -841.542645889039 -0.137249825877 -841.548931505416 -0.006285616377 -841.564011230087 -0.015079724671 -841.564207933391 -0.000196703304 -841.564239688911 -0.000031755520 -841.564245455784 -0.000005766873 -841.564246107528 -0.000000651744 -841.564153335764 0.000092771764 -841.564153476124 -0.000000140360 -841.564153356245 0.000000119879 -841.564153550700 -0.000000194455 -841.564153551724 -0.000000001024 -841.564153551778 -0.000000000054 -841.564153551786 -0.000000000009 -841.564153551791 -0.000000000005 -841.564153552 17 8.391738526608e+02 -2.990945717868e+03 8.075157431684e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18315987. IVT= 55082 IEndB= 55082 NGot= 4160749568 MDV= 4143369046 LenX= 4143369046 LenY= 4143356941 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.80111664e-01 6.78274178e-01 1.03997440e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 8 8 6 6 6 6 6 6 1 1 1 1 1 0.000512735 -0.043482834 0.000001674 -0.009545488 -0.030721444 -0.000009296 0.021580409 0.005600915 -0.000006649 0.002150691 0.013309868 0.000008025 -0.000268339 0.009789873 0.000011118 -0.013430027 0.020526471 0.000000768 0.000583450 0.015394009 -0.000001300 0.008667774 0.015539413 0.000003060 0.001153956 0.003831862 -0.000009842 -0.007687494 0.001646155 0.000002547 0.005864390 -0.001588980 -0.000001685 0.000450260 0.005572715 -0.000000776 -0.013377834 0.006289291 0.000001740 0.003345517 -0.021707314 0.000000617 0.043482834 0.011652977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -841.573904732273 -841.574309860200 -0.000405127927 -841.574266619722 0.000043240478 -841.574346597680 -0.000079977958 -841.574348697787 -0.000002100107 -841.574251912013 0.000096785773 -841.574252034829 -0.000000122816 -841.574251969242 0.000000065587 -841.574252099111 -0.000000129869 -841.574252102348 -0.000000003237 -841.574252102416 -0.000000000068 -841.574252102433 -0.000000000017 -841.574252102438 -0.000000000005 -841.574252102 13 8.385007249130e+02 -2.970118470004e+03 7.976075242808e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18315486. IVT= 55082 IEndB= 55082 NGot= 4160749568 MDV= 4143369046 LenX= 4143369046 LenY= 4143356941 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-0.00022 0.00002 0.00010 0.00006 -0.00006 0.00002 -0.00015 0.00000 0.12492 -0.02772 -0.04176 0.01970 0.06809 0.04962 -0.13564 -0.07314 -0.09663 0.12772 0.08370 -0.00746 0.01936 0.00000 0.07185 -0.02591 -0.00001 -0.09608 0.07873 0.00000 -0.02213 -0.00001 0.00000 0.00000 0.00000 0.00000 0.03670 0.17093 -0.01740 0.00000 -0.00281 0.02780 -0.05558 0.07392 -0.04490 -0.00564 0.07583 -0.03123 0.00001 -0.09343 -0.00001 -0.06104 -0.00001 -0.04615 -0.04930 -0.07713 0.07832 -0.00003 -0.03118 -0.00001 -0.01749 -0.04711 -0.05131 0.00000 -0.14355 -0.01310 0.10609 -0.09631 0.00547 -0.00002 0.16988 -0.29296 -0.00017 -0.25529 0.24562 0.00009 -0.15011 -0.22402 -0.59653 -0.41893 0.09297 0.17133 0.44856 -0.87594 0.16579 0.09854 0.13521 0.01333 0.01869 -0.02785 -0.48910 0.42127 0.00000 0.00400 0.02333 0.00609 -0.00162 -0.00371 -0.00201 -0.00230 0.01153 0.00372 -0.02442 0.02010 0.00126 0.00004 0.00042 0.00001 -0.00115 0.00048 0.00134 0.00073 -0.00058 0.00023 0.00124 0.00036 -0.00033 0.00000 0.00917 -0.00246 -0.01448 0.00275 0.01697 0.02542 -0.07021 -0.02875 -0.05745 0.07075 0.05833 -0.00058 0.02273 0.00000 0.05230 0.00898 -0.00001 -0.08614 0.05537 0.00000 -0.00693 0.00000 0.00001 0.00000 0.00001 0.00003 0.13272 1.32180 -0.18017 0.00002 -0.34104 0.02143 -0.21619 0.61092 -0.43815 0.06689 0.87931 -0.27233 0.00000 -0.35125 0.00007 0.12301 -0.00001 0.17609 -0.33918 -0.24752 0.01958 -0.00010 -0.13593 -0.00005 0.28668 -0.26014 -0.25049 -0.00002 -0.32971 -0.10313 0.02713 -0.09915 -0.00271 0.00001 -0.56327 0.05127 0.00030 0.81664 -0.27361 -0.00004 -0.06245 1.30131 0.83115 0.85728 -0.38579 -0.39963 -0.47668 0.12182 -0.38378 0.40449 0.42882 -0.69130 0.15234 0.02294 0.30316 -0.18847 0.00000 -0.04225 0.04661 -0.09194 -0.01635 -0.00532 0.05248 0.01303 -0.07405 -0.01491 -0.00448 0.00409 -0.01823 -0.00001 0.00000 0.00036 0.00011 0.00009 0.00011 0.00000 0.00010 -0.00018 -0.00024 0.00008 -0.00011 0.00000 0.02456 0.12178 -0.03234 0.02918 -0.07274 0.03964 0.06468 -0.11396 -0.14149 -0.10817 -0.01025 0.06574 0.02122 0.00000 -0.03841 -0.05510 -0.00001 -0.11357 -0.07809 0.00000 -0.01669 0.00000 0.00000 0.00000 0.00000 -0.00001 0.02418 0.01213 0.19199 0.00001 -0.03878 0.03891 0.02816 -0.06559 -0.06301 0.04746 0.01798 0.02325 -0.00001 0.05287 -0.00003 -0.06640 0.00000 -0.00113 -0.01605 -0.05308 -0.04193 -0.00004 -0.04172 0.00000 0.06276 -0.10153 0.10859 -0.00001 0.07856 0.11328 0.17680 -0.02025 -0.09328 -0.00001 -0.07589 -0.20582 0.00002 0.14888 -0.01519 0.00003 -0.32514 -0.56921 0.33567 -0.00420 -0.10066 -0.03567 -0.64570 -0.53476 -0.56585 -0.47624 -0.04348 -0.06976 0.07763 -0.02886 -0.40900 -0.51186 0.00000 -0.01058 0.01490 0.02006 -0.00457 0.00416 -0.00764 -0.00618 -0.00417 0.00314 -0.01712 -0.02680 0.00404 0.00009 0.00007 0.00042 0.00037 -0.00058 -0.00033 0.00038 0.00030 0.00107 0.00266 -0.00016 0.00180 0.00000 0.00223 0.00570 -0.00225 0.01449 -0.02338 0.01755 0.02537 -0.05391 -0.08260 -0.06943 -0.01139 0.03767 0.03476 0.00000 -0.03818 -0.05652 -0.00001 -0.08158 -0.05148 0.00000 0.06629 0.00001 0.00000 0.00000 0.00000 -0.00003 0.06007 0.14966 1.29632 0.00009 -0.31743 0.49810 -0.03515 -0.71877 -0.51065 0.56073 -0.14070 -0.04158 -0.00003 0.13033 -0.00007 -0.21316 0.00000 -0.08700 0.08165 -0.33487 0.23723 0.00030 0.31238 -0.00001 0.35506 -0.36496 0.03715 -0.00005 0.20479 0.18742 0.14417 0.08828 -0.26773 0.00004 -0.07339 0.55378 0.00012 -0.07036 0.23403 0.00008 0.45448 1.08475 -0.74197 -1.27355 0.60316 -0.50908 -0.25891 0.73449 1.12319 0.10830 0.30074 -0.24024 -0.30370 -0.30597 0.19982 0.37585 0.00000 -0.00370 -0.19301 -0.18292 -0.01080 -0.03799 -0.00811 0.03103 0.03654 -0.01979 -0.01081 0.00056 -0.03771 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74384 1.22401 0.97480 1.00999 1.09037 0.92861 1.80266 1.78155 1.80306 0.22710 0.22893 0.22774 0.92417 0.65392 0.92265 0.94329 0.55643 0.97742 1.13231 0.85943 0.95056 0.89564 0.97152 1.16642 1.31664 0.20104 0.39872 0.52577 1.13230 0.85944 0.94936 0.89695 1.10762 1.04098 1.30848 0.36808 0.23047 0.52403 1.17444 0.81401 0.77590 0.27578 0.80444 0.90934 0.82024 -0.06461 -0.10823 0.18842 1.17445 0.81402 0.77658 0.27137 0.80014 0.91919 0.81358 -0.03887 -0.12849 0.18941 1.17433 0.81404 0.72804 0.71678 0.93178 0.73439 0.91825 0.16992 -0.01356 0.29460 1.17430 0.81422 0.74216 0.53397 0.92887 0.88167 0.83106 0.16633 0.05067 0.28453 1.17432 0.81419 0.74810 0.53459 0.94244 0.88614 0.80813 0.12944 0.07422 0.25397 1.17442 0.81419 0.75779 0.50395 0.90543 0.94413 0.75158 -0.06187 0.12618 0.24045 0.51170 0.26311 0.50963 0.23225 0.51480 0.25365 0.48278 0.15292 0.47467 0.16895 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O C C C C C C H H H H H -0.020533 -0.418059 -0.417724 0.410277 0.408616 -0.468552 -0.407788 -0.365532 -0.156249 0.225184 0.258123 0.231546 0.364302 0.356387 0.00000 -7.12452112e-01 7.56955358e-01 -1.11207780e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8109 1.9240 -0.0003 2.6422 -52.2463 -54.4695 -62.2778 -6.6240 0.0006 0.0001 4.0849 1.8617 -5.9466 -6.6240 0.0006 0.0001 -45.3118 56.1683 -0.0106 16.3104 24.0798 -0.0055 0.7984 11.7712 -0.0040 -0.0003 -620.4494 -854.8624 -65.1076 -28.8539 0.0059 -21.6555 0.0034 0.0019 0.0038 -250.2759 -139.0322 -176.4924 0.0027 0.0014 0.6029 0 -841.5742521 7.578E-9 0.001197 3.0370362,1.3841481,-4.4211843,-4.9248013,0.0004318,0.0000525 C01 [X(C6H5Cl1O2)] -0.7124521 0.7569554 -0.0001112 @ 0.000169702 -0.002444271 0.000000349 -0.000407233 -0.000359380 -0.000000397 0.000765423 0.000561031 0.000000804 0.000985570 0.000094688 -0.000001671 -0.001134410 -0.002359715 -0.000002744 0.000285954 0.006001663 0.000001433 0.000056589 -0.000679292 -0.000001697 -0.001568061 0.001617048 0.000001005 0.000894277 -0.001181472 0.000000452 0.000437905 -0.000259415 0.000001203 -0.000203297 -0.000304571 -0.000000331 -0.000159303 -0.000091015 0.000000399 -0.000130817 0.000275847 0.000000781 0.000007700 -0.000871149 0.000000414 139.51600000000002 AuxInfo=1/0/N:9,7,8,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClOOC3C3C3C3C3C3HHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000080331 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H5ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 139.51600000000002 0 1 AuxInfo=1/0/N:9,7,8,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClOOC3C3C3C3C3C3HHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19767.inp" -scrdir="/scratch/" chk=000080331-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 000080331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 16 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 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 (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| 0.006001 0.001194 0.011754 0.002743 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.132353e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 492.4359769493 108 248 108 37 37 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 0 139.51600000000002 AuxInfo=1/0/N:9,7,8,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClOOC3C3C3C3C3C3HHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.996514 0.000000 3.061435 4.863403 0.000000 2.811102 1.397993 3.747208 0.000000 2.790380 3.713899 1.392845 2.461787 0.000000 1.814860 2.401650 2.461786 1.413432 1.419604 0.000000 4.126819 2.478379 4.226199 1.418623 2.833812 2.445007 0.000000 4.112718 4.241303 2.405456 2.844693 1.413793 2.452107 2.459898 0.000000 4.625036 3.750331 3.694956 2.447707 2.436770 2.810398 1.413418 1.410233 0.000000 4.993829 2.739653 5.323573 2.182911 3.931252 3.439898 1.097442 3.453816 2.186407 0.000000 4.952581 5.333658 2.605404 3.937598 2.162376 3.434075 3.460168 1.093148 2.195594 4.370649 0.000000 5.719797 4.643952 4.570757 3.437892 3.426997 3.905178 2.172425 2.167863 1.094781 2.510552 2.526954 0.000000 3.985367 0.988879 5.679592 1.977637 4.435194 3.240582 2.539618 4.713790 3.940390 2.378061 5.796714 4.663845 0.000000 2.454295 4.803864 0.993754 3.910271 1.969769 2.504878 4.680066 3.241880 4.404583 5.762053 3.578282 5.366072 5.710681 0.000000 C6H5ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139.51600000000002 AuxInfo=1/0/N:9,7,8,4,5,6,1,2,3/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14ClOOC3C3C3C3C3C3HHHHH/rB:;;s2;s3;s1s4s5;s4;s5;s7s8;s7;s8;s9;s2;s3;/rC:;;;;;;;;;;;;;; 1.7601092 1.4643526 0.7993335 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= 2346 NPrTT= 11831 LenC2= 2233 LenP2D= 8050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.65D-04 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -841.402586813023 -841.418710760897 -0.016123947875 -841.551488446991 -0.132777686094 -841.555768942993 -0.004280496002 -841.573877218973 -0.018108275979 -841.574147803144 -0.000270584172 -841.574183042198 -0.000035239054 -841.574191552819 -0.000008510621 -841.574192626221 -0.000001073402 -841.574270022161 -0.000077395940 -841.574270072693 -0.000000050532 -841.574269996448 0.000000076245 -841.574270154726 -0.000000158278 -841.574270155955 -0.000000001229 -841.574270155960 -0.000000000004 -841.574270155984 -0.000000000024 -841.574270155995 -0.000000000011 -841.574270156 17 8.385007059027e+02 -2.970118451808e+03 7.976074987999e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18315446. IVT= 55042 IEndB= 55042 NGot= 939524096 MDV= 922143614 LenX= 922143614 LenY= 922131509 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= 5886 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18304601. 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= 5886 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= 5.84D-15 2.22D-09 XBig12= 2.24D+02 1.01D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.84D-15 2.22D-09 XBig12= 5.01D+01 1.14D+00. 42 vectors produced by pass 2 Test12= 5.84D-15 2.22D-09 XBig12= 4.34D-01 1.39D-01. 42 vectors produced by pass 3 Test12= 5.84D-15 2.22D-09 XBig12= 4.07D-04 3.10D-03. 33 vectors produced by pass 4 Test12= 5.84D-15 2.22D-09 XBig12= 1.38D-07 5.52D-05. 7 vectors produced by pass 5 Test12= 5.84D-15 2.22D-09 XBig12= 1.63D-11 5.75D-07. 2 vectors produced by pass 6 Test12= 5.84D-15 2.22D-09 XBig12= 2.18D-15 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 210 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.756 -1.231 96.594 -0.001 0.000 31.707 209.596 -0.417 203.445 -0.001 -0.001 43.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT273.200S 2017-06-12T00:24:42.000+02:00 -100.72140 -18.80930 -18.80139 -9.99133 -9.98737 -9.96957 -9.92395 -9.92062 -9.91310 -9.20015 -7.02591 -7.01226 -7.01172 -0.99029 -0.98431 -0.81310 -0.77279 -0.68840 -0.67795 -0.58485 -0.57079 -0.52228 -0.47474 -0.45574 -0.43969 -0.40086 -0.39093 -0.36541 -0.35394 -0.34503 -0.32190 -0.31605 -0.30358 -0.28657 -0.28307 -0.21386 -0.20451 -0.04605 -0.03573 -0.03328 0.02280 0.05085 0.09409 0.10205 0.13030 0.14666 0.15557 0.16359 0.21048 0.22957 0.25060 0.26186 0.26564 0.32434 0.32748 0.32906 0.34592 0.35852 0.37022 0.37949 0.38841 0.38957 0.39309 0.40350 0.45025 0.47853 0.48974 0.49662 0.51326 0.53572 0.59308 0.61190 0.62833 0.66458 0.68795 0.70897 0.71588 0.73006 0.73479 0.75794 0.83731 0.86275 0.90370 0.91684 0.95856 0.98380 1.03980 1.04813 1.08768 1.12902 1.16089 1.21387 1.40394 1.68260 1.73495 5.86394 5.89523 5.91110 8.81669 22.21921 22.52464 22.54478 22.62234 22.64098 22.75167 41.49443 41.51835 217.72152 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O C C C C C C H H H H H -0.020556 -0.418067 -0.417717 0.410400 0.408547 -0.468596 -0.407800 -0.365481 -0.156273 0.225191 0.258118 0.231556 0.364299 0.356381 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl O O C C C C C C -0.020556 -0.053768 -0.061336 0.410400 0.408547 -0.468596 -0.182609 -0.107364 0.075282 0.00000 -8.08900203e-01 6.52832001e-01 1.11133762e-04 1.05756233e+02 -1.23111970e+00 9.65940797e+01 -5.12952059e-04 -3.87754795e-05 3.17069642e+01 -8.0008 -0.0029 -0.0017 0.0007 9.8209 13.1426 119.4678 218.9722 231.3662 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 119.4600 218.9650 231.3560 253.1354 292.4161 347.3716 419.3254 452.9846 487.0248 505.0797 527.2011 580.0855 583.8835 690.9964 754.6294 765.0966 840.6840 948.5601 968.8433 1014.9321 1083.4687 1159.0353 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