Gaussian 09 GINC-KIMIK2066 CBGUSER 000067660 EM64L-G09RevD.01 1-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 172.52110319999997 0 1 AuxInfo=1/0/N:11,10,7,9,8,6,1,2,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:14ClFO1O1NC3C3C3C3C3C3HHH/rB:;;;s3s4;s5;s6;s2s6;s1s7;s8;s9s10;s7;s10;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2695.inp" -scrdir="/scratch/" chk=000067660.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000067660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 19 16 16 14 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 0 0 2 0 0 0 0 0 0 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 3 4 5 6 6 7 7 8 9 10 10 11 9 8 5 5 6 7 8 9 12 10 11 11 13 14 1.7211 1.3408 1.2549 1.2547 1.4199 1.3949 1.3949 1.3947 1.0878 1.3948 1.3948 1.395 1.086 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 5 5 7 6 6 9 2 2 6 1 1 7 8 8 11 9 9 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 6 6 7 8 8 9 12 12 6 10 10 7 11 11 11 13 13 10 14 14 122.0299 118.9811 118.989 119.8653 120.1412 119.9934 120.0051 121.2465 118.7484 120.6062 119.3905 120.0033 120.0041 119.9941 120.0017 119.9941 119.9817 120.0242 120.0023 120.8176 119.1801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 8 8 5 5 7 7 6 6 12 12 2 2 6 6 1 1 7 7 8 8 13 13 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 9 12 9 12 2 10 2 10 1 11 1 11 11 13 11 13 10 14 10 14 9 14 9 14 0.0012 -179.9329 179.9811 0.0469 -179.9389 0.0707 -0.0047 -179.9951 -0.0424 179.9293 -179.9765 -0.0047 -179.9225 0.0047 0.0682 179.9954 179.9863 -0.03 0.0142 179.998 179.932 -0.0578 0.0047 -179.985 -0.0142 179.9757 -179.998 -0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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= 2926 NPrTT= 15117 LenC2= 2702 LenP2D= 9698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.99D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01428 0.01930 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02158 0.09645 0.13910 0.15998 0.16002 0.18238 0.22453 0.24548 0.24787 0.24998 0.25000 0.25363 0.29252 0.34810 0.35174 0.35284 0.37697 0.41732 0.42960 0.43059 0.46350 0.46475 0.49316 0.50411 0.54838 0.75512 0.81743 RFO step: Lambda=-3.86055804D-05 EMin= 1.42799760D-02 1 2 3 0.00187462 0.00000534 0.00000000 0.00000452 0.00000155 0.00000155 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 A21 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 3.42007 2.62547 2.44484 2.43376 2.80968 2.67255 2.68216 2.64999 2.06612 2.65997 2.66987 2.66156 2.06674 2.06639 2.17196 2.04293 2.06828 2.04593 2.15007 2.08718 2.08390 2.06631 2.13298 2.13971 2.04377 2.09971 2.08093 2.08308 2.11918 2.09864 2.07186 2.11268 2.07776 2.10475 2.10067 0.00343 -3.13815 3.13895 -0.00262 3.14151 -0.00006 -0.00010 3.14152 -0.00002 -3.14155 -3.14159 0.00006 3.14159 0.00010 -0.00003 -3.14152 -3.14156 0.00006 -0.00002 -3.14159 -3.14155 0.00000 -0.00006 3.14149 0.00002 -3.14153 3.14159 0.00004 0.00086 0.00011 -0.00158 -0.00207 0.00003 0.00057 -0.00062 -0.00033 -0.00035 0.00015 -0.00045 0.00001 -0.00012 -0.00017 -0.00080 0.00020 0.00060 -0.00004 0.00011 -0.00007 -0.00043 0.00014 0.00029 -0.00008 -0.00028 0.00035 -0.00008 -0.00048 0.00056 -0.00028 0.00018 0.00010 -0.00012 -0.00004 0.00017 -0.00030 -0.00031 0.00029 0.00029 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00555 0.00129 -0.00248 -0.00338 0.00078 0.00161 -0.00255 -0.00141 -0.00130 0.00032 -0.00147 0.00005 -0.00045 -0.00073 -0.00409 0.00076 0.00337 -0.00059 0.00036 0.00023 -0.00347 0.00013 0.00334 -0.00069 -0.00166 0.00235 -0.00090 -0.00315 0.00405 -0.00199 0.00101 0.00098 -0.00117 -0.00058 0.00174 -0.00341 -0.00343 0.00320 0.00318 0.00008 0.00005 0.00010 0.00008 0.00009 -0.00005 0.00007 -0.00007 0.00005 -0.00011 0.00007 -0.00008 -0.00008 -0.00012 0.00005 0.00002 -0.00007 -0.00002 0.00008 0.00013 -0.00005 -0.00010 -0.00002 -0.00007 0.00555 0.00129 -0.00248 -0.00338 0.00078 0.00161 -0.00255 -0.00141 -0.00130 0.00032 -0.00147 0.00005 -0.00045 -0.00073 -0.00409 0.00075 0.00336 -0.00059 0.00036 0.00023 -0.00347 0.00013 0.00334 -0.00069 -0.00166 0.00235 -0.00090 -0.00315 0.00405 -0.00199 0.00101 0.00098 -0.00117 -0.00058 0.00174 -0.00341 -0.00343 0.00320 0.00318 0.00008 0.00005 0.00010 0.00008 0.00009 -0.00005 0.00007 -0.00007 0.00005 -0.00011 0.00007 -0.00008 -0.00008 -0.00012 0.00005 0.00002 -0.00007 -0.00002 0.00008 0.00013 -0.00005 -0.00010 -0.00002 -0.00007 3.42562 2.62676 2.44236 2.43037 2.81046 2.67416 2.67961 2.64858 2.06482 2.66029 2.66840 2.66161 2.06629 2.06566 2.16787 2.04368 2.07164 2.04534 2.15043 2.08742 2.08043 2.06644 2.13632 2.13903 2.04211 2.10205 2.08003 2.07993 2.12323 2.09665 2.07288 2.11366 2.07659 2.10418 2.10242 0.00001 -3.14158 -3.14103 0.00056 3.14159 0.00000 0.00000 -3.14159 0.00007 3.14158 -3.14152 -0.00001 -3.14155 -0.00001 0.00004 3.14159 3.14154 -0.00006 0.00003 -3.14157 3.14157 -0.00002 0.00002 -3.14157 -0.00003 3.14155 3.14157 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002071 0.000425 0.006276 0.001874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.930385e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 5 6 6 7 7 8 9 10 10 11 9 8 5 5 6 7 8 9 12 10 11 11 13 14 1.8098 1.3893 1.2938 1.2879 1.4868 1.4143 1.4193 1.4023 1.0933 1.4076 1.4128 1.4084 1.0937 1.0935 -DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = -0.0016|-DE/DX = -0.0021|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 4 5 5 7 6 6 9 2 2 6 1 1 7 8 8 11 9 9 10 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 6 6 7 8 8 9 12 12 6 10 10 7 11 11 11 13 13 10 14 14 124.4443 117.0511 118.5037 117.2233 123.1901 119.5867 119.3988 118.3907 122.2106 122.5965 117.0992 120.3043 119.2282 119.3517 121.42 120.2434 118.709 121.0476 119.0468 120.5936 120.3597 -DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0|-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 = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 3 3 4 4 5 5 8 8 5 5 7 7 6 6 12 12 2 2 6 6 1 1 7 7 8 8 13 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 9 12 9 12 2 10 2 10 1 11 1 11 11 13 11 13 10 14 10 14 9 14 9 0.1963 -179.8027 -180.1513 -0.1503 179.9953 -0.0033 -0.0056 -180.0043 -0.001 180.0024 -180.0 0.0033 -180.0003 0.0057 -0.0017 180.0043 180.0021 0.0033 -0.0011 -179.9999 180.0026 0.0 -0.0035 -180.0061 0.0011 180.0037 179.9998 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.52110319999997 AuxInfo=1/0/N:11,10,7,9,8,6,1,2,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:14ClFO1O1NC3C3C3C3C3C3HHH/rB:;;;s3s4;s5;s6;s2s6;s1s7;s8;s9s10;s7;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 5.851565 0.000000 5.227719 4.045470 0.000000 6.261654 2.435845 2.195230 0.000000 5.136633 2.791557 1.254858 1.254704 0.000000 4.000184 2.376565 2.305984 2.305948 1.419941 0.000000 2.703364 3.644140 2.724870 3.568740 2.436126 1.394929 0.000000 4.510828 1.340795 3.571099 2.730634 2.439518 1.394934 2.416013 0.000000 1.721106 4.130468 4.118893 4.721380 3.713027 2.415963 1.394713 2.789723 0.000000 4.000190 2.361984 4.721675 4.124656 3.715366 2.416061 2.789754 1.394846 2.416059 0.000000 2.703331 3.634665 4.939637 4.942706 4.209677 2.789739 2.415840 2.415971 1.394835 1.394959 0.000000 2.829942 4.539971 2.441304 3.930985 2.683263 2.168749 1.087832 3.410124 2.141974 3.877400 3.393092 0.000000 4.857610 2.605500 5.682410 4.783750 4.590703 3.400054 3.875731 2.153805 3.400325 1.085977 2.154358 4.963363 0.000000 2.866747 4.505215 6.006822 6.004673 5.296552 3.876613 3.406296 3.395418 2.163439 2.146136 1.086953 4.294934 2.468312 0.000000 1.7415923 0.6467330 0.4716047 -10.04023 -10.00091 -10.00004 -9.96387 -9.96330 -9.95906 -9.21998 -7.04558 -7.03176 -7.03110 -1.17422 -1.15517 -0.98527 -0.87558 -0.83322 -0.77877 -0.71834 -0.68117 -0.61270 -0.57149 -0.52828 -0.50676 -0.50589 -0.49520 -0.46600 -0.44785 -0.44438 -0.44068 -0.40263 -0.39250 -0.39187 -0.35335 -0.32554 -0.30408 -0.29017 -0.27754 -0.26821 -0.25299 -0.24070 -0.14626 -0.08296 -0.06268 -0.01253 0.02887 0.06471 0.09890 0.11409 0.12268 0.13967 0.15687 0.17076 0.18265 0.21028 0.22482 0.24128 0.25765 0.28641 0.29437 0.29683 0.32516 0.33482 0.34059 0.35116 0.35463 0.35493 0.36732 0.36883 0.38432 0.44091 0.45441 0.47174 0.49719 0.50471 0.51345 0.54910 0.56799 0.59042 0.59262 0.63758 0.65778 0.66776 0.67265 0.69673 0.72755 0.72929 0.78085 0.80599 0.83857 0.87503 0.89783 0.91608 0.94403 0.96575 0.98347 1.03315 1.09070 1.12923 1.15820 1.24792 1.35413 1.38414 1.56009 1.77605 1.93241 5.84084 5.87334 5.87489 8.82148 22.18287 22.46230 22.52560 22.58182 22.62513 22.73267 31.33548 41.45597 41.57164 52.96471 217.73708 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 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 -100.73905 -24.31706 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74382 1.22403 0.97451 1.00978 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-78.0344 -67.4820 -67.8007 1.7783 0.0033 0.0071 -6.9287 3.6237 3.3050 1.7783 0.0033 0.0071 -39.6066 47.8161 0.0170 -3.5584 24.7053 0.0037 -31.7951 7.8854 0.0000 -0.0019 -1831.6656 -721.8307 -65.8087 88.5716 0.0543 73.9225 0.0060 0.0507 -0.0389 -426.2685 -305.0221 -137.8236 0.0343 0.0326 26.4473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.52110319999997 AuxInfo=1/0/N:11,10,7,9,8,6,1,2,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:14ClFO1O1NC3C3C3C3C3C3HHH/rB:;;;s3s4;s5;s6;s2s6;s1s7;s8;s9s10;s7;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 6.001337 0.000000 5.253872 4.268531 0.000000 6.416161 2.660854 2.284139 0.000000 5.247457 2.982623 1.293754 1.287889 0.000000 4.097158 2.463619 2.373616 2.386814 1.486818 0.000000 2.778568 3.738455 2.724203 3.641801 2.476808 1.414254 0.000000 4.613261 1.389339 3.689237 2.878935 2.556476 1.419336 2.448837 0.000000 1.809823 4.191705 4.126514 4.815206 3.770291 2.431804 1.402313 2.803439 0.000000 4.097831 2.386063 4.824871 4.284228 3.835816 2.451949 2.827911 1.407597 2.431475 0.000000 2.788954 3.685348 5.009788 5.091295 4.318920 2.833193 2.455248 2.441745 1.412833 1.408439 0.000000 2.942494 4.618197 2.333468 3.921191 2.638986 2.160084 1.093346 3.430106 2.190067 3.920990 3.456485 0.000000 4.972465 2.580815 5.795055 4.942933 4.711241 3.433733 3.921379 2.157876 3.433008 1.093671 2.183737 5.014278 0.000000 2.926472 4.560953 6.073709 6.167018 5.412208 3.926670 3.444273 3.434098 2.182742 2.176290 1.093487 4.362028 2.525185 0.000000 1.6004215 0.6258537 0.4499129 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= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 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= 2926 NPrTT= 15117 LenC2= 2693 LenP2D= 9600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.55D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -994.443526608231 -994.400357465593 0.043169142637 -994.695332879957 -0.294975414363 -994.704077745374 -0.008744865418 -994.717563859916 -0.013486114541 -994.718637283646 -0.001073423730 -994.720376234821 -0.001738951176 -994.720482623308 -0.000106388487 -994.720486409806 -0.000003786498 -994.720617269068 -0.000130859262 -994.720617392855 -0.000000123787 -994.720617356668 0.000000036187 -994.720617420754 -0.000000064085 -994.720617432820 -0.000000012066 -994.720617437341 -0.000000004521 -994.720617437399 -0.000000000058 -994.720617437417 -0.000000000018 -994.720617437411 0.000000000006 -994.720617437 18 9.920166065838e+02 -3.678401577894e+03 1.026268393005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 402653184 MDV= 372551866 LenX= 372551866 LenY= 372536049 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81317668e+00 9.16359537e-01 -3.59035958e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 9 8 8 7 6 6 6 6 6 6 1 1 1 0.034487058 -0.023696448 0.000008959 -0.022633326 0.031569563 -0.000016218 0.006787991 -0.052585832 0.000021910 -0.039146598 0.027248130 -0.000027565 -0.006093008 -0.004167712 -0.000006985 0.017182337 0.004121866 0.000052219 0.008843342 -0.013550874 -0.000008641 0.020493943 -0.003428298 0.000033287 -0.025731596 0.012441255 -0.000067993 0.001143448 0.008040523 -0.000020353 0.007140757 0.010953318 0.000014359 -0.005956555 -0.003257503 0.000003127 -0.001412110 0.005211312 0.000006168 0.004894317 0.001100700 0.000007726 0.052585832 0.015856945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -994.735642964229 -994.735643134916 -0.000000170687 -994.735743321887 -0.000100186970 -994.735742507399 0.000000814488 -994.735743588725 -0.000001081326 -994.735743320077 0.000000268648 -994.735743588246 -0.000000268169 -994.735743602186 -0.000000013940 -994.735743602380 -0.000000000194 -994.735743602395 -0.000000000015 -994.735743602 10 9.911473298979e+02 -3.644290847668e+03 1.009817112858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 402653184 MDV= 372551866 LenX= 372551866 LenY= 372536049 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= 7750 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 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 -100.735787 -24.315304 -18.817847 -18.816578 -14.231983 -10.047115 -10.011379 -10.010217 -9.971927 -9.969883 -9.966977 -9.214758 -7.040847 -7.026645 -7.026191 -1.150299 -1.126933 -0.972070 -0.861356 -0.812793 -0.768524 -0.717097 -0.675918 -0.609766 -0.571675 -0.527383 -0.498024 -0.495716 -0.488994 -0.461643 -0.451604 -0.442079 -0.432877 -0.401680 -0.386893 -0.382883 -0.354381 -0.319700 -0.300534 -0.291354 -0.283126 -0.271996 -0.256906 -0.252549 -0.156885 -0.089590 -0.075951 -0.047144 -0.003767 0.051131 0.068544 0.093738 0.112362 0.130225 0.136585 0.160804 0.163331 0.197234 0.213908 0.225463 0.249165 0.286664 0.289678 0.296739 0.316141 0.319504 0.327965 0.340859 0.348230 0.348966 0.361234 0.366200 0.382557 0.423852 0.452244 0.468359 0.484752 0.499308 0.509262 0.527372 0.559153 0.567757 0.580749 0.626282 0.654222 0.660572 0.666530 0.691103 0.721632 0.725752 0.779147 0.808617 0.832879 0.874652 0.889235 0.908538 0.934236 0.956208 0.983344 1.028168 1.087864 1.118011 1.147709 1.246822 1.341748 1.373303 1.532493 1.723748 1.913908 5.843787 5.876201 5.877921 8.776161 22.176289 22.454161 22.518919 22.566788 22.612781 22.708558 31.319291 41.431587 41.536288 52.955632 217.678545 137.016863 37.167145 29.116562 29.116756 22.047104 15.957259 15.954569 15.956232 15.955032 15.953516 15.954385 21.398139 20.478711 20.497799 20.497950 3.613838 2.539927 2.819118 1.762993 2.434886 1.872715 2.237172 2.019702 1.639825 2.260242 2.172239 1.744399 2.259780 1.677953 1.920583 2.402487 1.462673 2.144397 1.867644 2.006262 1.600292 2.689375 2.118711 2.418206 1.348777 2.409369 2.433710 1.993540 2.634826 2.459882 1.655605 1.953373 2.723152 2.824060 2.018696 3.545090 1.456972 1.544890 1.797032 2.162899 2.491140 1.570159 1.722530 1.955109 1.264643 1.287028 1.348147 1.996337 1.411073 1.803724 2.704278 1.791760 1.944249 2.036840 1.492449 2.268739 1.544334 1.999722 2.153040 1.521477 2.274054 2.724923 2.291073 2.085817 2.859156 2.334869 2.912925 2.375472 2.724774 2.920177 2.500361 2.917665 2.775364 2.343274 2.799301 2.630133 2.395155 2.711637 2.805911 3.331732 3.030646 2.822268 2.941501 3.049560 3.067524 3.063590 3.376058 3.120681 2.651468 3.663144 3.277494 4.896944 5.372729 6.418264 16.517296 16.527777 16.564003 34.862037 57.408857 57.406423 57.406934 57.394906 57.396660 57.383582 80.066404 105.851811 105.838683 135.434577 561.922476 9.911473298979D+02 PT368.700S Thu Jun 1 19:39:23 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F O O N C C C C C C H H H 0.031609 -0.120750 -0.196510 -0.170371 0.024298 0.254609 -0.281758 0.226810 -0.149845 -0.316047 -0.164480 0.316200 0.275088 0.271147 0.00000 -10.04712 -10.01138 -10.01022 -9.97193 -9.96988 -9.96698 -9.21476 -7.04085 -7.02665 -7.02619 -1.15030 -1.12693 -0.97207 -0.86136 -0.81279 -0.76852 -0.71710 -0.67592 -0.60977 -0.57168 -0.52738 -0.49802 -0.49572 -0.48899 -0.46164 -0.45160 -0.44208 -0.43288 -0.40168 -0.38689 -0.38288 -0.35438 -0.31970 -0.30053 -0.29135 -0.28313 -0.27200 -0.25691 -0.25255 -0.15689 -0.08959 -0.07595 -0.04714 -0.00377 0.05113 0.06854 0.09374 0.11236 0.13023 0.13658 0.16080 0.16333 0.19723 0.21391 0.22546 0.24916 0.28666 0.28968 0.29674 0.31614 0.31950 0.32796 0.34086 0.34823 0.34897 0.36123 0.36620 0.38256 0.42385 0.45224 0.46836 0.48475 0.49931 0.50926 0.52737 0.55915 0.56776 0.58075 0.62628 0.65422 0.66057 0.66653 0.69110 0.72163 0.72575 0.77915 0.80862 0.83288 0.87465 0.88923 0.90854 0.93424 0.95621 0.98334 1.02817 1.08786 1.11801 1.14771 1.24682 1.34175 1.37330 1.53249 1.72375 1.91391 5.84379 5.87620 5.87792 8.77616 22.17629 22.45416 22.51892 22.56679 22.61278 22.70856 31.31929 41.43159 41.53629 52.95563 217.67855 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 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 -100.73579 -24.31530 -18.81785 -18.81658 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-0.39263 -0.00469 -0.70237 0.00172 0.36017 0.75151 -0.00241 1.07739 -0.13831 1.18713 0.00313 0.24902 -2.38405 1.26122 1.84230 1.07680 -0.00338 -0.48478 0.00166 0.59889 -0.00457 -0.40239 -0.93856 0.09082 0.23863 -0.39208 -0.00251 -1.38361 -0.22954 0.87737 -0.52048 -1.69852 -1.05576 0.57440 2.47449 2.16509 -1.06610 -2.79023 -0.48182 0.00216 -0.40402 -0.00002 0.06442 0.09309 -0.29811 -0.09249 -0.12253 -0.10123 0.04038 0.02675 0.07732 -0.04413 -0.03296 -0.00890 -0.04340 -0.06061 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 0.74384 1.22400 0.97478 1.01013 1.09230 0.92832 1.78839 1.79634 1.80258 0.22826 0.22758 0.22768 0.74263 0.84436 0.91731 0.67128 0.82294 0.96974 1.13101 0.86126 1.03113 0.91516 1.22733 1.29702 1.38695 0.38230 0.42053 0.49292 1.13277 0.85881 0.99249 0.93176 1.37040 0.86851 1.04345 0.44994 0.18017 0.37107 1.13280 0.85876 0.99657 0.93077 1.02861 1.22397 1.02293 0.25732 0.35798 0.35865 1.15966 0.83048 0.89484 0.64228 0.98269 0.95637 0.96933 0.14584 0.08048 0.31070 1.17435 0.81403 0.76401 0.36122 0.82169 0.89691 0.86680 -0.07030 -0.12577 0.23775 1.17436 0.81402 0.75546 0.55563 0.89112 0.97579 0.75476 -0.01337 0.17252 0.19701 1.17449 0.81397 0.78185 0.29756 0.80321 0.85831 0.83287 0.02930 -0.00481 0.17691 1.17446 0.81401 0.74724 0.65814 0.82940 0.88992 0.82953 -0.04470 -0.04547 0.25030 1.17435 0.81415 0.75499 0.54132 0.89454 0.95772 0.77873 -0.01486 0.15792 0.24359 1.17442 0.81408 0.75935 0.52687 0.95425 0.90207 0.74716 0.13403 -0.04324 0.21124 0.49918 0.18270 0.50609 0.21841 0.50866 0.21929 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F O O N C C C C C C H H H -0.012481 -0.145624 -0.199367 -0.168354 0.027317 0.259321 -0.277306 0.236351 -0.102824 -0.302456 -0.180244 0.318122 0.275497 0.272047 0.00000 1.68933563e+00 9.29647667e-01 -1.68870088e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2939 2.3629 -0.0043 4.9011 -78.3634 -67.9474 -68.4079 2.8688 0.0140 0.0129 -6.7905 3.6255 3.1650 2.8688 0.0140 0.0129 -43.9997 50.3420 -0.0089 -3.6833 26.8356 -0.0200 -32.5400 8.6160 -0.0103 -0.0115 -1895.6554 -778.5685 -66.8667 96.6010 0.0748 80.4251 0.0780 -0.0264 0.0188 -446.2075 -316.7361 -147.6455 0.0661 0.0292 27.7816 0 -994.7357436 7.919E-9 6.924E-4 -5.0485692,2.6954753,2.3530938,2.1328479,0.0104375,0.0095717 C01 [X(C6H3Cl1F1N1O2)] 1.6893356 0.9296477 -0.0016887 @ 0.000773277 -0.000403802 -0.000000327 -0.000039754 0.000131083 -0.000008199 -0.000439852 0.001571560 -0.000282490 0.001413461 -0.001610865 -0.000273306 -0.001053404 0.000120295 0.000788683 -0.000454933 0.001064822 -0.000192379 0.000905123 -0.001159465 -0.000035489 0.000263606 -0.001204247 -0.000032147 -0.001673380 0.001202850 0.000022025 -0.000055499 0.000590492 0.000018558 0.000470447 -0.000360292 -0.000002950 -0.000038388 0.000352512 0.000000422 0.000036276 -0.000124212 0.000001657 -0.000106980 -0.000170731 -0.000004058 172.52110319999997 AuxInfo=1/0/N:11,10,7,9,8,6,1,2,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:14ClFO1O1NC3C3C3C3C3C3HHH/rB:;;;s3s4;s5;s6;s2s6;s1s7;s8;s9s10;s7;s10;s11;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000067660 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H3ClFNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.52110319999997 0 1 AuxInfo=1/0/N:11,10,7,9,8,6,1,2,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:14ClFO1O1NC3C3C3C3C3C3HHH/rB:;;;s3s4;s5;s6;s2s6;s1s7;s8;s9s10;s7;s10;s11;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3087.inp" -scrdir="/scratch/" chk=000067660-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000067660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 19 16 16 14 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 0 0 2 0 0 0 0 0 0 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| 0.001678 0.000695 0.005602 0.002298 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.875455e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 648.5906768820 124 288 124 44 44 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 0 172.52110319999997 AuxInfo=1/0/N:11,10,7,9,8,6,1,2,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:14ClFO1O1NC3C3C3C3C3C3HHH/rB:;;;s3s4;s5;s6;s2s6;s1s7;s8;s9s10;s7;s10;s11;/rC:;;;;;;;;;;;;;; 0.000000 6.001336 0.000000 5.253871 4.268531 0.000000 6.416161 2.660855 2.284139 0.000000 5.247457 2.982623 1.293754 1.287889 0.000000 4.097158 2.463619 2.373616 2.386814 1.486818 0.000000 2.778567 3.738455 2.724202 3.641802 2.476808 1.414255 0.000000 4.613261 1.389339 3.689236 2.878935 2.556476 1.419336 2.448837 0.000000 1.809823 4.191705 4.126515 4.815206 3.770291 2.431804 1.402313 2.803439 0.000000 4.097830 2.386063 4.824871 4.284228 3.835816 2.451948 2.827912 1.407597 2.431475 0.000000 2.788953 3.685348 5.009788 5.091295 4.318920 2.833193 2.455248 2.441745 1.412832 1.408439 0.000000 2.942494 4.618197 2.333467 3.921192 2.638987 2.160085 1.093346 3.430106 2.190067 3.920990 3.456485 0.000000 4.972465 2.580815 5.795055 4.942933 4.711241 3.433732 3.921380 2.157876 3.433007 1.093671 2.183737 5.014278 0.000000 2.926472 4.560953 6.073709 6.167018 5.412208 3.926670 3.444273 3.434098 2.182742 2.176290 1.093487 4.362029 2.525185 0.000000 C6H3ClFNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.52110319999997 AuxInfo=1/0/N:11,10,7,9,8,6,1,2,5,3,4/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:14ClFO1O1NC3C3C3C3C3C3HHH/rB:;;;s3s4;s5;s6;s2s6;s1s7;s8;s9s10;s7;s10;s11;/rC:;;;;;;;;;;;;;; 1.6004215 0.6258538 0.4499130 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= 2926 NPrTT= 15117 LenC2= 2693 LenP2D= 9600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.55D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 121 121 122 122 122 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -994.445314137820 -994.337153158217 0.108160979603 -994.691729464771 -0.354576306554 -994.692035602231 -0.000306137460 -994.680807403430 0.011228198801 -994.724733555638 -0.043926152208 -994.735223945602 -0.010490389964 -994.735621722559 -0.000397776957 -994.735655219452 -0.000033496894 -994.735656124967 -0.000000905515 -994.735757094950 -0.000100969983 -994.735757173158 -0.000000078207 -994.735757083452 0.000000089706 -994.735757162517 -0.000000079065 -994.735757283461 -0.000000120944 -994.735757289186 -0.000000005725 -994.735757289379 -0.000000000193 -994.735757289422 -0.000000000043 -994.735757289410 0.000000000013 -994.735757289 19 9.911471539141e+02 -3.644290151383e+03 1.009816563298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078019. IVT= 66394 IEndB= 66394 NGot= 402653184 MDV= 372551666 LenX= 372551666 LenY= 372535849 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= 7750 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31045386. 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= 7750 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= 7.82D-15 2.22D-09 XBig12= 3.58D+02 1.20D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.82D-15 2.22D-09 XBig12= 3.26D+02 5.84D+00. 42 vectors produced by pass 2 Test12= 7.82D-15 2.22D-09 XBig12= 1.28D+00 3.12D-01. 42 vectors produced by pass 3 Test12= 7.82D-15 2.22D-09 XBig12= 3.92D-03 1.07D-02. 41 vectors produced by pass 4 Test12= 7.82D-15 2.22D-09 XBig12= 1.05D-06 1.46D-04. 13 vectors produced by pass 5 Test12= 7.82D-15 2.22D-09 XBig12= 1.58D-10 2.07D-06. 2 vectors produced by pass 6 Test12= 7.82D-15 2.22D-09 XBig12= 4.47D-14 3.76D-08. 1 vectors produced by pass 7 Test12= 7.82D-15 2.22D-09 XBig12= 1.67D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.88D-15 Solved reduced A of dimension 225 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.991 -1.909 103.373 -0.001 -0.003 32.988 288.055 -38.937 258.655 0.000 -0.027 46.232 (Enter /mnt/data/applications/G09/g09/l716.exe) PT323.400S Thu Jun 1 19:40:51 2017 -100.73581 -24.31530 -18.81786 -18.81658 -14.23198 -10.04712 -10.01138 -10.01023 -9.97193 -9.96989 -9.96698 -9.21478 -7.04087 -7.02667 -7.02622 -1.15029 -1.12694 -0.97207 -0.86136 -0.81280 -0.76853 -0.71710 -0.67592 -0.60977 -0.57168 -0.52739 -0.49802 -0.49572 -0.48900 -0.46165 -0.45161 -0.44208 -0.43288 -0.40168 -0.38690 -0.38289 -0.35438 -0.31971 -0.30053 -0.29136 -0.28313 -0.27200 -0.25691 -0.25256 -0.15689 -0.08960 -0.07596 -0.04715 -0.00377 0.05113 0.06854 0.09373 0.11236 0.13022 0.13658 0.16081 0.16332 0.19723 0.21391 0.22544 0.24915 0.28665 0.28967 0.29672 0.31617 0.31953 0.32797 0.34086 0.34823 0.34895 0.36124 0.36618 0.38256 0.42386 0.45226 0.46834 0.48474 0.49932 0.50927 0.52738 0.55918 0.56774 0.58079 0.62629 0.65421 0.66059 0.66652 0.69110 0.72164 0.72570 0.77911 0.80863 0.83287 0.87465 0.88924 0.90854 0.93424 0.95617 0.98333 1.02814 1.08783 1.11803 1.14769 1.24682 1.34176 1.37331 1.53246 1.72372 1.91388 5.84385 5.87622 5.87795 8.77615 22.17628 22.45415 22.51891 22.56678 22.61277 22.70855 31.31929 41.43158 41.53628 52.95564 217.67852 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F O O N C C C C C C H H H -0.012521 -0.145629 -0.199364 -0.168449 0.027483 0.259128 -0.277086 0.236411 -0.102827 -0.302440 -0.180301 0.318044 0.275485 0.272068 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl F O O N C C C C C C -0.012521 -0.145629 -0.199364 -0.168449 0.027483 0.259128 0.040959 0.236411 -0.102827 -0.026955 0.091767 0.00000 1.50109887e+00 1.21027464e+00 -1.68958541e-03 1.30991068e+02 -1.90899797e+00 1.03373463e+02 -1.42607088e-03 -2.89594814e-03 3.29882511e+01 0.0026 0.0027 0.0033 1.3828 4.9185 11.9689 36.4877 108.4882 151.2010 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 34.4284 108.4830 151.2003 169.4351 265.2009 324.7527 347.1334 369.2701 374.6923 430.0333 524.0361 532.9167 628.6755 658.9803 670.5634 719.5720 756.8627 824.7155 848.3968 917.7105 954.9635 1057.4903 1084.3567 1143.7589 1192.7328 1210.2914 1243.6665 1353.0340 1377.4747 1405.2552 1465.4642 1580.9897 1601.8467 3169.1785 3181.8455 3187.1860 15.8542 9.0611 6.3840 16.5795 13.3407 7.7223 18.3503 9.7216 11.2401 3.7037 4.0007 6.5114 8.3378 5.2693 10.0358 6.3458 8.7258 1.4146 8.2475 1.3925 1.3374 2.5873 2.8967 1.4933 9.3604 3.8014 1.4121 5.2068 9.0106 5.9644 2.8979 8.9693 7.4514 1.0893 1.0925 1.0981 0.0111 0.0628 0.0860 0.2804 0.5528 0.4798 1.3028 0.7810 0.9298 0.4035 0.6473 1.0895 1.9416 1.3482 2.6588 1.9359 2.9450 0.5669 3.4976 0.6909 0.7186 1.7047 2.0068 1.1510 7.8457 3.2807 1.2868 5.6162 10.0733 6.9395 3.6668 13.2089 11.2650 6.4459 6.5164 6.5722 0.0163 1.0913 0.9868 1.3993 1.0067 1.0771 1.3941 0.1059 1.0624 0.7170 19.7249 2.2785 20.7829 0.0019 45.5587 4.0897 14.0212 51.8266 5.4797 18.2992 2.8060 24.2335 50.4733 8.2625 248.1511 32.8019 15.9575 32.3261 48.6041 14.3355 201.8069 19.2403 2.6442 0.3058 11.9335 0.8672 17 9 8 8 7 6 6 6 6 6 6 1 1 1 0.00 0.00 -0.10 0.00 0.00 0.22 0.00 0.00 0.59 0.00 0.00 -0.74 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.16 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.00 0.43 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.15 0.00 0.00 -0.30 0.00 0.00 -0.40 0.00 0.00 0.01 0.00 0.00 -0.37 0.00 0.00 -0.58 0.00 0.00 0.12 0.00 0.00 0.02 0.00 0.00 0.19 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 -0.31 0.00 0.00 -0.45 0.00 0.00 -0.09 0.00 0.00 -0.19 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.58 0.00 0.00 0.32 0.00 0.00 0.36 0.27 0.32 0.00 0.06 -0.16 0.00 -0.53 -0.01 0.00 -0.06 0.36 0.00 -0.18 0.05 0.00 0.02 -0.19 0.00 0.03 -0.24 0.00 0.04 -0.19 0.00 0.02 -0.17 0.00 0.01 -0.17 0.00 -0.02 -0.18 0.00 0.03 -0.24 0.00 0.00 -0.18 0.00 -0.01 -0.19 0.00 0.08 0.17 0.00 0.23 0.51 0.00 0.07 -0.12 0.00 -0.23 -0.37 0.00 -0.13 -0.15 0.00 -0.17 0.02 0.00 -0.17 -0.07 0.00 0.01 0.06 0.00 -0.08 -0.18 0.00 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