Gaussian 09 GINC-KIMIK2075 CBGUSER 000291983 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.47879999999986 0 1 AuxInfo=1/0/N:15,13,12,11,9,8,7,10,14,16,1,2,3,5,6,4/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2/rA:23ClClClON2N2C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;s5;;;s7s8;s4s5s7;s7;s8;s11s12;s4s6;s8;s1s2s3s14;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9846.inp" -scrdir="/scratch/" chk=000291983.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R21 R22 R23 R24 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 11 11 12 12 13 14 15 15 15 16 16 16 10 14 6 10 14 9 10 11 9 12 15 17 13 18 13 19 20 16 21 22 23 1.7478 1.7622 1.7621 1.4099 1.4095 1.3499 1.3503 1.339 1.4033 1.4531 1.406 1.4038 1.4041 1.4925 1.0932 1.3952 1.0909 1.3984 1.0898 1.0905 1.4785 1.1007 1.0979 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A33 A34 A35 A36 A37 A38 A39 10 6 5 9 9 10 9 9 12 7 7 8 4 4 5 7 7 13 8 8 13 11 11 12 4 4 6 8 8 8 21 21 22 1 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 10 14 10 11 11 12 15 15 8 17 17 5 7 7 13 18 18 13 19 19 12 20 20 6 16 16 21 22 23 22 23 23 2 3 14 3 14 14 103.2393 108.9722 108.3395 119.0518 120.6717 120.2764 119.4792 119.6219 120.8989 119.7283 119.9811 120.2906 109.2483 117.9908 132.7609 119.2355 120.108 120.6565 120.4331 119.9287 119.6382 120.4522 119.7569 119.7909 110.2007 115.3558 134.4435 111.3524 112.9909 111.3544 106.9297 106.948 106.9295 108.9556 108.9531 111.6649 108.0224 109.5784 109.5896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 14 14 10 10 10 6 6 5 5 10 10 11 11 9 9 11 11 9 9 10 10 12 12 15 15 9 9 15 15 9 9 9 12 12 12 7 7 18 18 8 8 19 19 4 4 4 6 6 6 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 14 14 6 10 10 14 14 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 5 7 6 16 14 4 7 4 16 8 17 8 17 4 5 4 5 13 18 13 18 7 17 7 17 13 19 13 19 21 22 23 21 22 23 12 20 12 20 11 20 11 20 1 2 3 1 2 3 -0.0022 -180.0 0.0019 -179.9698 -0.0004 0.0017 179.999 -0.001 179.9633 179.9999 -0.0002 -0.0002 179.9997 -179.9907 0.0122 0.0094 -179.9877 0.0005 -179.9992 -179.9997 0.0007 -0.0002 179.9999 -179.9992 0.001 0.0004 -179.9997 179.9993 -0.0007 59.6606 -179.9743 -59.6081 -120.3383 0.0267 120.393 -0.0003 179.9997 179.9993 -0.0006 -0.0001 179.9999 179.9999 -0.0001 -179.3188 -58.5047 59.8625 0.7183 121.5325 -120.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 7503 NPrTT= 36939 LenC2= 6288 LenP2D= 19936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.96D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00746 0.00868 0.01354 0.01496 0.01557 0.01725 0.01835 0.02031 0.02041 0.02043 0.02071 0.02083 0.02110 0.02132 0.02164 0.04577 0.07188 0.07275 0.10899 0.11473 0.15734 0.15947 0.16000 0.16000 0.16001 0.16010 0.16014 0.16947 0.18559 0.22016 0.23485 0.23540 0.25000 0.25000 0.25001 0.25071 0.25156 0.25534 0.26277 0.29258 0.30157 0.33066 0.33601 0.33620 0.33924 0.34361 0.34482 0.34712 0.34756 0.34837 0.37061 0.38139 0.38608 0.41290 0.41575 0.43210 0.44893 0.44970 0.45543 0.46007 0.46986 0.51719 0.56833 RFO step: Lambda=-7.62984834D-07. 1 2 0.00104353 0.00000084 0.00000077 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.47361 3.54422 3.54409 2.68167 2.66485 2.70750 2.54128 2.52078 2.68436 2.75095 2.68618 2.67196 2.68350 2.86911 2.07085 2.66002 2.06775 2.67382 2.07170 2.06916 2.80802 2.08943 2.08439 2.08946 1.78907 1.87032 1.85735 2.07253 2.10028 2.11037 2.06528 2.10260 2.11530 2.10727 2.07345 2.10246 1.94257 2.08843 2.25219 2.07820 2.09513 2.10986 2.11425 2.08137 2.08757 2.10108 2.09033 2.09177 1.96546 2.06163 2.25608 1.94097 1.94693 1.94062 1.88192 1.86826 1.88181 1.90663 1.90772 1.93274 1.88444 1.91505 1.91656 0.00139 3.14096 -0.00160 3.13589 -0.00028 -0.00074 -3.14006 0.00122 -3.13571 3.14081 -0.00132 0.00030 3.14136 3.12318 -0.02084 -0.01950 3.11966 0.00073 3.14133 -3.13975 0.00085 -0.00114 3.14099 3.14012 -0.00094 0.00098 -3.14047 -3.14028 0.00145 1.03954 3.14125 -1.04062 -2.10239 -0.00069 2.10063 -0.00089 3.14045 -3.14149 -0.00014 0.00003 -3.14131 3.14149 0.00014 3.12607 -1.05101 1.01762 -0.02040 2.08570 -2.12885 0.00012 0.00013 0.00005 0.00015 -0.00005 -0.00036 0.00005 0.00001 0.00002 -0.00009 0.00006 0.00006 0.00003 0.00004 0.00001 0.00001 0.00001 0.00006 0.00002 0.00001 0.00014 0.00001 0.00002 0.00002 -0.00020 -0.00002 0.00006 -0.00002 0.00000 0.00002 -0.00004 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00007 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00010 -0.00004 -0.00006 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00011 0.00011 -0.00016 0.00009 -0.00011 -0.00002 -0.00007 -0.00004 0.00008 0.00005 0.00002 0.00004 0.00000 -0.00006 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 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 0.00002 -0.00002 0.00001 -0.00002 -0.00006 -0.00003 0.00028 -0.00023 -0.00015 -0.00017 0.00014 -0.00083 0.00020 0.00018 0.00005 -0.00008 0.00005 0.00006 0.00005 0.00006 0.00001 0.00005 0.00001 0.00009 0.00001 0.00002 0.00029 0.00003 0.00002 0.00003 -0.00022 0.00005 0.00008 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00003 0.00009 -0.00009 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00023 0.00024 0.00005 0.00003 0.00005 -0.00005 -0.00005 -0.00005 -0.00013 -0.00013 -0.00006 0.00002 0.00015 0.00015 -0.00120 -0.00052 0.00139 0.00094 0.00026 0.00063 -0.00013 -0.00107 -0.00055 0.00005 0.00003 -0.00001 -0.00003 -0.00004 0.00078 0.00002 0.00084 0.00003 0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00006 0.00005 0.00005 0.00008 0.00007 0.00007 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00107 0.00097 0.00118 0.00053 0.00043 0.00064 -0.00017 0.00038 0.00002 0.00053 -0.00020 0.00005 -0.00010 -0.00019 -0.00005 -0.00014 0.00009 0.00008 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00002 0.00005 0.00001 0.00025 0.00002 0.00005 0.00003 -0.00033 -0.00013 0.00003 -0.00005 -0.00004 0.00009 -0.00010 0.00001 0.00009 0.00010 -0.00001 -0.00009 0.00014 -0.00006 -0.00007 -0.00004 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00005 -0.00005 0.00000 0.00030 0.00006 -0.00036 -0.00001 -0.00013 -0.00003 0.00010 0.00000 0.00008 0.00045 0.00055 -0.00055 0.00034 -0.00050 -0.00026 -0.00041 -0.00028 0.00036 -0.00036 -0.00009 0.00032 0.00017 -0.00018 0.00064 -0.00005 0.00002 -0.00002 0.00005 -0.00065 -0.00049 -0.00067 -0.00052 0.00000 -0.00001 0.00003 0.00002 0.00003 -0.00004 0.00002 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00035 -0.00032 -0.00032 -0.00036 -0.00034 -0.00034 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00185 -0.00197 -0.00202 -0.00271 -0.00283 -0.00288 0.00011 0.00015 -0.00013 0.00035 -0.00007 -0.00079 0.00010 -0.00001 0.00000 -0.00022 0.00013 0.00014 0.00004 0.00005 0.00004 0.00002 0.00002 0.00011 0.00006 0.00003 0.00053 0.00005 0.00007 0.00006 -0.00055 -0.00008 0.00011 -0.00008 -0.00001 0.00009 -0.00013 -0.00001 0.00013 0.00011 0.00001 -0.00012 0.00023 -0.00015 -0.00007 -0.00006 0.00003 0.00003 0.00004 -0.00005 0.00000 0.00005 -0.00006 0.00001 0.00029 -0.00018 -0.00012 0.00004 -0.00010 0.00003 0.00005 -0.00005 0.00004 0.00033 0.00042 -0.00062 0.00036 -0.00035 -0.00010 -0.00162 -0.00080 0.00175 0.00058 0.00017 0.00095 0.00005 -0.00125 0.00009 0.00000 0.00005 -0.00003 0.00002 -0.00068 0.00029 -0.00065 0.00032 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00029 -0.00027 -0.00027 -0.00028 -0.00027 -0.00027 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00078 -0.00100 -0.00084 -0.00218 -0.00240 -0.00224 3.47372 3.54437 3.54395 2.68202 2.66478 2.70671 2.54139 2.52077 2.68436 2.75074 2.68631 2.67210 2.68354 2.86916 2.07089 2.66004 2.06777 2.67393 2.07176 2.06919 2.80855 2.08948 2.08446 2.08951 1.78853 1.87024 1.85746 2.07245 2.10027 2.11046 2.06516 2.10260 2.11543 2.10738 2.07346 2.10234 1.94280 2.08827 2.25211 2.07814 2.09516 2.10989 2.11429 2.08132 2.08757 2.10113 2.09027 2.09178 1.96575 2.06146 2.25597 1.94101 1.94683 1.94065 1.88197 1.86821 1.88185 1.90696 1.90814 1.93212 1.88480 1.91470 1.91645 -0.00022 3.14015 0.00015 3.13647 -0.00011 0.00021 -3.14001 -0.00003 -3.13562 3.14080 -0.00127 0.00027 3.14138 3.12250 -0.02055 -0.02015 3.11998 0.00076 3.14135 -3.13975 0.00083 -0.00112 3.14096 3.14014 -0.00096 0.00097 -3.14049 -3.14029 0.00144 1.03926 3.14098 -1.04089 -2.10267 -0.00095 2.10037 -0.00092 3.14044 -3.14149 -0.00013 0.00005 -3.14131 3.14150 0.00015 3.12529 -1.05201 1.01679 -0.02259 2.08329 -2.13109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000362 0.000061 0.005902 0.001044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.596556e-07 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 R21 R22 R23 R24 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 11 11 12 12 13 14 15 15 15 16 16 16 10 14 6 10 14 9 10 11 9 12 15 17 13 18 13 19 20 16 21 22 23 1.8382 1.8755 1.8755 1.4191 1.4102 1.4327 1.3448 1.3339 1.4205 1.4557 1.4215 1.4139 1.42 1.5183 1.0958 1.4076 1.0942 1.4149 1.0963 1.095 1.4859 1.1057 1.103 1.1057 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 10 6 5 9 9 10 9 9 12 7 7 8 4 4 5 7 7 13 8 8 13 11 11 12 4 4 6 8 8 8 21 21 22 1 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 10 14 10 11 11 12 15 15 8 17 17 5 7 7 13 18 18 13 19 19 12 20 20 6 16 16 21 22 23 22 23 23 2 3 14 3 14 14 102.5062 107.1617 106.4184 118.7472 120.3373 120.9155 118.3319 120.4702 121.1979 120.738 118.8 120.462 111.3011 119.658 129.0407 119.072 120.042 120.886 121.1375 119.2537 119.6088 120.3833 119.7671 119.8497 112.6125 118.1229 129.2641 111.2094 111.5507 111.1894 107.8264 107.0433 107.8199 109.2421 109.3046 110.7377 107.9705 109.7244 109.8106 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 14 14 10 10 10 6 6 5 5 10 10 11 11 9 9 11 11 9 9 10 10 12 12 15 15 9 9 15 15 9 9 9 12 12 12 7 7 18 18 8 8 19 19 4 4 4 6 6 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 10 10 14 14 6 10 10 14 14 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 5 7 6 16 14 4 7 4 16 8 17 8 17 4 5 4 5 13 18 13 18 7 17 7 17 13 19 13 19 21 22 23 21 22 23 12 20 12 20 11 20 11 20 1 2 3 1 2 0.0799 179.9635 -0.092 179.6734 -0.0162 -0.0424 -179.9122 0.07 -179.6627 179.9549 -0.0754 0.0171 179.9868 178.9453 -1.1943 -1.1174 178.7431 0.0419 179.985 -179.8945 0.0487 -0.0654 179.9654 179.9156 -0.0536 0.0563 -179.9359 -179.9246 0.0833 59.5615 179.9802 -59.623 -120.458 -0.0393 120.3575 -0.0512 179.9347 -179.9939 -0.0079 0.002 -179.984 179.9941 0.0082 179.1107 -60.2186 58.3056 -1.1691 119.5016 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.47879999999986 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74386 1.22397 0.97487 1.01030 1.09776 0.89495 1.78967 1.79459 1.80364 0.22807 0.22748 0.22655 0.76127 0.82540 0.94273 0.63207 0.68513 0.90648 0.74386 1.22398 0.97473 1.01079 1.09379 0.90157 1.80343 1.79661 1.78795 0.22676 0.22744 0.22838 0.93800 0.84996 0.73724 0.92511 0.77032 0.56102 0.74386 1.22397 0.97473 1.01079 1.09378 0.90166 1.80342 1.79483 1.78974 0.22676 0.22764 0.22817 0.93781 0.82670 0.76062 0.92521 0.73220 0.59910 1.13243 0.85916 0.96233 0.89898 1.00138 1.20418 1.20823 0.15284 0.36031 0.44491 1.15996 0.82999 0.90885 0.78927 0.88572 1.08975 0.88994 0.03191 0.22839 0.28565 1.16001 0.82995 0.91617 0.78774 0.91812 1.07838 0.85521 0.03633 0.20486 0.25922 1.17427 0.81386 0.75494 0.42212 0.88955 0.94082 0.81421 -0.10457 -0.24913 0.21905 1.17439 0.81399 0.76056 0.35906 0.92060 0.92202 0.74949 -0.19261 -0.18825 0.20664 1.17433 0.81390 0.74922 0.59156 0.91911 0.95317 0.75815 0.08950 0.22695 0.21791 1.17455 0.81366 0.79910 0.33866 0.87435 0.80471 0.82413 -0.04529 0.13477 0.20238 1.17434 0.81400 0.75172 0.56189 0.95230 0.91904 0.75839 0.12054 0.08887 0.22865 1.17439 0.81402 0.75638 0.54134 0.94495 0.92175 0.75226 0.20258 0.08458 0.23643 1.17438 0.81409 0.75620 0.51078 0.92192 0.94928 0.75177 -0.06105 0.15053 0.23593 1.17441 0.81398 0.78882 0.18271 0.81698 0.82584 0.88593 -0.26210 0.06824 0.22183 1.17415 0.81430 0.72374 0.72945 0.90085 0.92016 0.93218 0.18521 0.21106 0.22724 1.17435 0.81382 0.67989 1.18135 0.89729 0.85432 0.83144 0.21457 0.22212 0.17500 0.51207 0.21059 0.51401 0.21640 0.51822 0.23544 0.51740 0.24429 0.50903 0.25164 0.51310 0.25900 0.50904 0.25165 4.1436 -2.4017 -0.1523 4.7918 -100.3902 -115.1982 -113.9054 2.4771 0.0983 -0.0970 9.4410 -5.3669 -4.0741 2.4771 0.0983 -0.0970 312.7263 0.6018 -1.6839 103.8956 14.3776 -1.1207 65.3124 11.9112 -2.7807 2.0995 -6899.2391 -1040.2268 -412.9255 -161.9129 11.6583 -111.1972 -16.1962 19.2982 -15.8182 -1336.6857 -1311.2433 -239.2794 -0.8626 2.8746 -12.9337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.47879999999986 AuxInfo=1/0/N:15,13,12,11,9,8,7,10,14,16,1,2,3,5,6,4/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2/rA:23ClClClON2N2C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;s5;;;s7s8;s4s5s7;s7;s8;s11s12;s4s6;s8;s1s2s3s14;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.027989 0.000000 3.029102 3.034034 0.000000 4.077488 3.198607 3.180795 0.000000 4.477368 4.743013 4.756689 2.282265 0.000000 3.059155 3.841840 3.860811 2.283536 1.432746 0.000000 6.329519 5.497019 5.487231 2.485432 2.528596 3.668045 0.000000 8.666847 7.886457 7.889485 4.948442 4.406222 5.782033 2.463777 0.000000 7.303269 6.741203 6.750648 3.770258 2.992818 4.377680 1.420501 1.413942 0.000000 4.902470 4.421429 4.419142 1.419077 1.344789 2.235679 1.455741 3.780560 2.475092 0.000000 6.964510 5.621344 5.583004 2.888372 3.784811 4.693133 1.421465 2.861174 2.465387 2.503204 0.000000 9.121592 7.953380 7.935679 5.138813 5.208201 6.460664 2.814051 1.420046 2.433422 4.269505 2.449108 0.000000 8.370706 6.939223 6.901846 4.295614 4.963421 6.010466 2.438535 2.469110 2.822923 3.779955 1.407622 1.414927 0.000000 2.742471 2.758033 2.759402 1.410178 2.216427 1.333938 3.599412 5.986507 4.668911 2.206595 4.254797 6.380435 5.653908 0.000000 9.791406 9.223259 9.240144 6.300643 5.362615 6.791516 3.855628 1.518268 2.545889 5.019577 4.379441 2.560327 3.864158 7.203516 0.000000 1.838155 1.875523 1.875451 2.484361 3.681499 2.548804 4.926923 7.368162 6.096215 3.621338 5.330535 7.623170 6.733750 1.485940 8.640650 0.000000 7.123373 6.951742 6.978678 4.081410 2.649190 4.080313 2.172222 2.184300 1.095847 2.667350 3.448645 3.435641 3.918517 4.678477 2.763476 6.159937 0.000000 6.521672 4.914536 4.851964 2.538868 4.078102 4.679506 2.185222 3.955345 3.455627 2.733882 1.094204 3.445725 2.181736 3.945937 5.473606 4.770761 4.347512 0.000000 10.211989 8.965525 8.945783 6.209703 6.285109 7.553406 3.910336 2.177140 3.427061 5.365800 3.437857 1.096298 2.176393 7.469929 2.763510 8.692519 4.344895 4.347110 0.000000 9.000750 7.324361 7.271521 4.946901 5.921837 6.862130 3.433427 3.456390 3.917830 4.669149 2.170421 2.177881 1.094951 6.348876 4.737062 7.276491 5.013463 2.512952 2.501569 0.000000 9.834134 9.586377 9.326252 6.552366 5.393814 6.812064 4.211474 2.177682 2.866971 5.223391 4.889736 3.293977 4.512202 7.340662 1.105676 8.797373 2.819025 5.962928 3.534635 5.412589 0.000000 10.766709 10.030664 10.041029 7.126626 6.385252 7.804361 4.643160 2.179922 3.465536 5.922597 4.893742 2.665700 4.078236 8.126671 1.103011 9.531361 3.833931 5.969779 2.406810 4.757633 1.784897 0.000000 9.835025 9.284509 9.594971 6.545558 5.401951 6.816213 4.210666 2.177443 2.867073 5.223274 4.888235 3.293193 4.510891 7.337235 1.105693 8.788913 2.820051 5.961295 3.534258 5.411298 1.778121 1.784837 0.000000 0.9173383 0.1679537 0.1562317 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= 189 189 189 189 189 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 7503 NPrTT= 36939 LenC2= 6259 LenP2D= 19754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.53D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 187 187 188 188 188 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1948.86564003815 -1948.02838399896 0.837256039190 -1948.99710861226 -0.968724613294 -1949.03194886454 -0.034840252288 -1949.09549555355 -0.063546689007 -1949.10144988128 -0.005954327727 -1949.10254604999 -0.001096168711 -1949.10293622781 -0.000390177822 -1949.10296295659 -0.000026728784 -1949.10297222465 -0.000009268056 -1949.10317790055 -0.000205675897 -1949.10317749264 0.000000407907 -1949.10317817390 -0.000000681257 -1949.10317836540 -0.000000191501 -1949.10317840562 -0.000000040224 -1949.10317841215 -0.000000006528 -1949.10317841222 -0.000000000066 -1949.10317841224 -0.000000000021 -1949.10317841227 -0.000000000034 -1949.10317841 19 1.943635883364e+03 -7.362739025277e+03 2.091033054335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 402653184 MDV= 208440050 LenX= 208440050 LenY= 208400405 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63023437e+00 -9.44920905e-01 -5.99345504e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.034342604 0.038328649 0.001645175 -0.001101237 -0.028404240 -0.047582347 -0.000955947 -0.032513975 0.045103789 -0.001026113 -0.004102198 -0.000131554 0.052940753 0.004987605 -0.000023138 -0.053582329 -0.000904273 0.000251562 -0.013099739 0.010393222 0.000642392 0.002722642 0.004220903 0.000199345 0.002858739 0.005282207 0.000274908 -0.004610447 -0.003513136 -0.000132217 -0.006453807 -0.009262352 -0.000455919 0.005423399 -0.002522086 -0.000183377 -0.001117660 -0.011668306 -0.000628438 0.015705899 0.002510466 -0.000099538 0.010658180 0.008819938 0.000393508 0.022946152 0.019608260 0.000781770 -0.001128821 0.001317344 0.000072930 -0.001586061 -0.001014635 -0.000044620 0.004081390 -0.000536431 -0.000040202 0.000097651 -0.003199806 -0.000168615 -0.000331485 0.002606550 0.002589698 0.002280896 -0.003292755 -0.000186235 -0.000379452 0.002859050 -0.002278874 0.053582329 0.015530535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1949.12496033900 -1949.12499226248 -0.000031923479 -1949.12499154166 0.000000720820 -1949.12499258605 -0.000001044384 -1949.12499262536 -0.000000039313 -1949.12499265731 -0.000000031948 -1949.12499265854 -0.000000001231 -1949.12499265865 -0.000000000116 -1949.12499265864 0.000000000013 -1949.12499266 9 1.942633155647e+03 -7.299713039342e+03 2.060242393475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153335. IVT= 138584 IEndB= 138584 NGot= 402653184 MDV= 208440050 LenX= 208440050 LenY= 208400405 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.738510 -100.734724 -100.734615 -18.880237 -14.070066 -14.058624 -10.106213 -10.039663 -10.030550 -9.954882 -9.940335 -9.933160 -9.930156 -9.929708 -9.929647 -9.907753 -9.217088 -9.213226 -9.213121 -7.044328 -7.040106 -7.039994 -7.028519 -7.028180 -7.024840 -7.024735 -7.024710 -7.024615 -1.095242 -0.934940 -0.881573 -0.820117 -0.791929 -0.778442 -0.773865 -0.727747 -0.708869 -0.666299 -0.642654 -0.622874 -0.569413 -0.561286 -0.540637 -0.494380 -0.476392 -0.474326 -0.449871 -0.440832 -0.432803 -0.431750 -0.417719 -0.398260 -0.390644 -0.385484 -0.357986 -0.349134 -0.332904 -0.331283 -0.322606 -0.316222 -0.315003 -0.307202 -0.301727 -0.299217 -0.284496 -0.281284 -0.276827 -0.252964 -0.243790 -0.238087 -0.122778 -0.106140 -0.089120 -0.067992 -0.059660 -0.013932 -0.004510 0.041717 0.060347 0.082976 0.085474 0.087458 0.117640 0.125659 0.132012 0.142365 0.146005 0.157762 0.166707 0.179440 0.188917 0.198953 0.222336 0.229404 0.237671 0.243683 0.246858 0.259108 0.275599 0.277602 0.298178 0.302116 0.304851 0.319416 0.332663 0.336017 0.339618 0.341976 0.351883 0.360330 0.369168 0.376368 0.388325 0.396200 0.399194 0.401191 0.407897 0.410173 0.455653 0.460692 0.472615 0.483758 0.491019 0.505967 0.515806 0.529895 0.542570 0.567924 0.574972 0.575882 0.605206 0.612443 0.615535 0.632543 0.646787 0.666161 0.669326 0.682550 0.685775 0.695731 0.700767 0.730298 0.736232 0.758386 0.764027 0.811549 0.827051 0.854945 0.881879 0.902217 0.917659 0.945208 0.950116 0.963994 0.995304 1.034346 1.047137 1.051669 1.058967 1.078761 1.118351 1.149925 1.176489 1.247806 1.261848 1.290192 1.327975 1.445050 1.476847 1.704662 5.837239 5.840402 5.858910 5.872773 5.875032 5.882068 5.885609 5.886252 5.892878 8.608602 8.662359 8.706454 22.279012 22.358282 22.467650 22.514983 22.530635 22.596769 22.619185 22.664576 22.680969 22.762258 31.434114 31.500697 41.464720 217.489946 217.538862 217.588861 137.016882 137.016934 137.016932 29.114561 22.046831 22.046411 15.961924 15.953232 15.952538 15.953448 15.956197 15.954446 15.955300 15.953463 15.955381 15.955882 21.398461 21.398523 21.398519 20.477755 20.478391 20.478389 20.498541 20.498979 20.498381 20.498379 20.498513 20.498501 2.294300 2.372109 2.144512 1.792884 1.908751 3.122867 3.152214 1.632515 1.671592 2.238110 1.556983 1.805983 1.945974 1.716086 1.844084 1.534441 1.594047 1.598258 1.608879 1.759038 1.923645 1.815392 1.900076 1.516081 0.934330 1.353840 1.162518 1.126861 1.456644 1.990495 1.410228 2.309997 2.220742 2.339259 1.795006 2.212619 2.210774 2.379531 2.637844 2.265299 1.223305 1.406774 2.130863 3.031930 2.019404 2.750578 1.420795 2.017761 2.320140 2.707944 2.327405 1.728192 1.274939 1.303996 1.146801 1.828115 1.877571 1.194786 1.469736 1.357559 0.888004 1.622766 1.772355 1.263122 1.370245 1.440974 1.649212 1.360538 1.592500 1.338277 1.687593 1.387648 2.202897 1.475454 1.735484 2.612972 1.679922 1.481922 2.028407 1.993665 1.494782 1.789183 2.059281 2.251533 2.262539 1.478594 2.420749 1.574752 2.107890 2.248444 3.213578 2.082371 1.518252 2.148657 1.932273 2.037192 1.975288 2.409513 2.915622 2.383301 2.797945 2.770362 2.622812 3.126150 2.489241 2.591300 2.409759 2.425025 2.865223 2.722311 2.919236 2.921698 2.575363 2.443652 3.162251 3.067551 3.065525 2.443605 2.589254 2.734580 3.079249 2.825860 2.930108 3.773684 3.034425 2.938297 3.375980 3.043792 3.210843 2.527100 3.344012 2.733861 2.966903 2.779667 3.059562 2.653764 3.093190 3.333579 3.153788 2.964193 4.033909 5.436242 16.520595 16.523969 16.532965 16.540673 16.512472 16.537523 16.510421 16.580216 16.554233 34.778436 34.772013 34.795047 57.409212 57.411610 57.408826 57.385813 57.408817 57.402503 57.394843 57.390336 57.396826 57.381994 80.088014 80.046935 105.843916 561.715740 561.767450 561.825361 1.942633155647D+03 PT1186.800S 2018-04-10T13:26:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl O N N C C C C C C C C C C H H H H H H H 0.231218 0.199069 0.198994 -0.224752 -0.099420 -0.046010 0.324882 0.474110 -0.493816 0.078982 -0.369746 -0.428676 -0.203836 0.483352 -0.818339 -1.044140 0.277347 0.269593 0.246344 0.238305 0.239324 0.227899 0.239315 0.00000 -14.05862 -10.10621 -10.03966 -10.03055 -9.95488 -9.94033 -9.93316 -9.93016 -9.92971 -9.92965 -9.90775 -9.21709 -9.21323 -9.21312 -7.04433 -7.04011 -7.03999 -7.02852 -7.02818 -7.02484 -7.02473 -7.02471 -7.02461 -1.09524 -0.93494 -0.88157 -0.82012 -0.79193 -0.77844 -0.77387 -0.72775 -0.70887 -0.66630 -0.64265 -0.62287 -0.56941 -0.56129 -0.54064 -0.49438 -0.47639 -0.47433 -0.44987 -0.44083 -0.43280 -0.43175 -0.41772 -0.39826 -0.39064 -0.38548 -0.35799 -0.34913 -0.33290 -0.33128 -0.32261 -0.31622 -0.31500 -0.30720 -0.30173 -0.29922 -0.28450 -0.28128 -0.27683 -0.25296 -0.24379 -0.23809 -0.12278 -0.10614 -0.08912 -0.06799 -0.05966 -0.01393 -0.00451 0.04172 0.06035 0.08298 0.08547 0.08746 0.11764 0.12566 0.13201 0.14236 0.14600 0.15776 0.16671 0.17944 0.18892 0.19895 0.22234 0.22940 0.23767 0.24368 0.24686 0.25911 0.27560 0.27760 0.29818 0.30212 0.30485 0.31942 0.33266 0.33602 0.33962 0.34198 0.35188 0.36033 0.36917 0.37637 0.38832 0.39620 0.39919 0.40119 0.40790 0.41017 0.45565 0.46069 0.47261 0.48376 0.49102 0.50597 0.51581 0.52990 0.54257 0.56792 0.57497 0.57588 0.60521 0.61244 0.61553 0.63254 0.64679 0.66616 0.66933 0.68255 0.68577 0.69573 0.70077 0.73030 0.73623 0.75839 0.76403 0.81155 0.82705 0.85495 0.88188 0.90222 0.91766 0.94521 0.95012 0.96399 0.99530 1.03435 1.04714 1.05167 1.05897 1.07876 1.11835 1.14992 1.17649 1.24781 1.26185 1.29019 1.32798 1.44505 1.47685 1.70466 5.83724 5.84040 5.85891 5.87277 5.87503 5.88207 5.88561 5.88625 5.89288 8.60860 8.66236 8.70645 22.27901 22.35828 22.46765 22.51498 22.53063 22.59677 22.61918 22.66458 22.68097 22.76226 31.43411 31.50070 41.46472 217.48995 217.53886 217.58886 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73851 -100.73472 -100.73461 -18.88024 -14.07007 -14.05862 -10.10621 -10.03966 -10.03055 -9.95488 -9.94033 -9.93316 -9.93016 -9.92971 -9.92965 -9.90775 -9.21709 -9.21323 -9.21312 -7.04433 -7.04011 -7.03999 -7.02852 -7.02818 -7.02484 -7.02473 -7.02471 -7.02461 -1.09524 -0.93494 -0.88157 -0.82012 -0.79193 -0.77844 -0.77387 -0.72775 -0.70887 -0.66630 -0.64265 -0.62287 -0.56941 -0.56129 -0.54064 -0.49438 -0.47639 -0.47433 -0.44987 -0.44083 -0.43280 -0.43175 -0.41772 -0.39826 -0.39064 -0.38548 -0.35799 -0.34913 -0.33290 -0.33128 -0.32261 -0.31622 -0.31500 -0.30720 -0.30173 -0.29922 -0.28450 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74389 1.22394 0.97518 1.01047 1.10275 0.90341 1.79163 1.79135 1.80328 0.22811 0.22817 0.22690 0.78295 0.77900 0.93447 0.71509 0.67260 0.92208 0.74388 1.22395 0.97506 1.01099 1.09721 0.91238 1.80303 1.79724 1.78597 0.22720 0.22778 0.22904 0.92806 0.85308 0.70543 0.94890 0.82547 0.59696 0.74388 1.22395 0.97506 1.01100 1.09719 0.91225 1.80310 1.79367 1.78948 0.22719 0.22819 0.22863 0.92895 0.80618 0.75159 0.94955 0.75806 0.66346 1.13246 0.85913 0.96447 0.90020 0.98923 1.19627 1.21964 0.15453 0.35726 0.44503 1.16011 0.82985 0.91633 0.82650 0.85651 1.06856 0.88598 0.07209 0.21851 0.29241 1.16018 0.82980 0.92533 0.82441 0.88261 1.06666 0.84495 0.06632 0.20085 0.26700 1.17430 0.81388 0.75283 0.44705 0.88175 0.93457 0.81244 -0.10406 -0.23652 0.22368 1.17443 0.81402 0.75886 0.38939 0.91197 0.91212 0.74494 -0.18584 -0.17750 0.20938 1.17436 0.81392 0.74961 0.60281 0.91292 0.94957 0.75164 0.07444 0.22262 0.22029 1.17455 0.81368 0.79948 0.33095 0.87158 0.81276 0.81820 -0.05377 0.11496 0.20435 1.17438 0.81402 0.75208 0.57298 0.94554 0.91441 0.75196 0.11708 0.09105 0.23182 1.17443 0.81404 0.75651 0.55495 0.93947 0.91386 0.74525 0.19779 0.07188 0.24069 1.17441 0.81412 0.75606 0.52089 0.91340 0.94400 0.74951 -0.05154 0.14429 0.23935 1.17442 0.81402 0.79157 0.18239 0.82624 0.82738 0.87699 -0.29322 0.05528 0.21484 1.17418 0.81432 0.72303 0.73580 0.89263 0.91225 0.93006 0.18576 0.20615 0.22763 1.17470 0.81382 0.68632 1.19620 0.86229 0.79080 0.76778 0.16268 0.19146 0.18309 0.51075 0.21283 0.51242 0.22225 0.51540 0.24427 0.51491 0.24897 0.50691 0.25405 0.51088 0.26372 0.50690 0.25414 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl Cl O N N C C C C C C C C C C H H H H H H H 0.164735 0.108366 0.108624 -0.218225 -0.126865 -0.068120 0.300090 0.448214 -0.472180 0.113260 -0.365304 -0.408868 -0.204490 0.530091 -0.801818 -0.829122 0.276428 0.265334 0.240331 0.236118 0.239042 0.225403 0.238958 0.00000 1.78134285e+00 -8.51878908e-01 -5.99213479e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5277 -2.1653 -0.1523 5.0211 -101.3678 -114.5185 -114.4911 1.4932 -0.0410 -0.2609 8.7580 -4.3927 -4.3653 1.4932 -0.0410 -0.2609 335.5000 -1.7990 -1.2352 107.0818 16.8408 -0.3790 68.6756 10.2918 -2.0521 1.8379 -7181.1246 -1065.8763 -451.9210 -145.9907 1.3995 -88.3058 -17.1135 14.9747 -14.5915 -1374.5222 -1364.8423 -252.6776 -0.0262 -0.6010 0.3280 0 -1949.1249927 7.518E-9 9.894E-5 6.5113622,-3.2658474,-3.2455148,1.1101253,-0.0305049,-0.1939935 C01[X(C10H7Cl3N2O1)] 1.7813428 -0.8518789 -0.0599213 @ -0.000028555 0.000147778 0.000019225 0.000030319 -0.000025213 -0.000140162 0.000029432 -0.000035972 0.000035277 -0.000163671 -0.000235170 -0.000201948 -0.000327581 0.000096551 -0.000017307 0.000324510 0.000002877 -0.000133425 -0.000115512 0.000078908 0.000008005 0.000082759 0.000003632 -0.000000089 -0.000056887 -0.000020808 -0.000001635 0.000097454 0.000081922 0.000159599 0.000005541 -0.000071195 -0.000013132 -0.000009607 0.000008705 -0.000007463 -0.000027754 -0.000015796 -0.000006317 0.000272498 0.000125488 0.000196585 0.000013803 0.000028393 0.000009881 -0.000144039 -0.000154584 0.000096864 0.000004804 0.000014069 0.000010951 -0.000010039 -0.000004497 -0.000010669 0.000019468 -0.000006638 -0.000008191 -0.000005825 -0.000013768 -0.000014002 -0.000002820 0.000007503 0.000014620 0.000011864 -0.000025090 0.000004237 -0.000000160 0.000012904 -0.000000903 270.47879999999986 AuxInfo=1/0/N:15,13,12,11,9,8,7,10,14,16,1,2,3,5,6,4/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2/rA:23ClClClON2N2C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;s5;;;s7s8;s4s5s7;s7;s8;s11s12;s4s6;s8;s1s2s3s14;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000291983 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H7Cl3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.47879999999986 0 1 AuxInfo=1/0/N:15,13,12,11,9,8,7,10,14,16,1,2,3,5,6,4/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2/rA:23ClClClON2N2C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;s5;;;s7s8;s4s5s7;s7;s8;s11s12;s4s6;s8;s1s2s3s14;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10323.inp" -scrdir="/scratch/" chk=000291983-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 000291983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000333 0.000102 0.063741 0.020480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.900798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1347.7124868819 198 448 198 70 70 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 23 23 23 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 0 0 0 270.47879999999986 AuxInfo=1/0/N:15,13,12,11,9,8,7,10,14,16,1,2,3,5,6,4/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2/rA:23ClClClON2N2C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;s5;;;s7s8;s4s5s7;s7;s8;s11s12;s4s6;s8;s1s2s3s14;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.027989 0.000000 3.029103 3.034033 0.000000 4.077489 3.198606 3.180795 0.000000 4.477369 4.743013 4.756689 2.282265 0.000000 3.059155 3.841839 3.860811 2.283536 1.432746 0.000000 6.329519 5.497018 5.487231 2.485432 2.528596 3.668045 0.000000 8.666848 7.886457 7.889486 4.948442 4.406222 5.782033 2.463778 0.000000 7.303270 6.741203 6.750648 3.770259 2.992819 4.377680 1.420502 1.413941 0.000000 4.902471 4.421429 4.419142 1.419077 1.344789 2.235680 1.455740 3.780560 2.475093 0.000000 6.964511 5.621343 5.583003 2.888372 3.784811 4.693133 1.421465 2.861175 2.465387 2.503204 0.000000 9.121592 7.953379 7.935678 5.138813 5.208200 6.460664 2.814051 1.420046 2.433421 4.269504 2.449108 0.000000 8.370706 6.939222 6.901845 4.295614 4.963421 6.010466 2.438535 2.469111 2.822923 3.779954 1.407622 1.414927 0.000000 2.742472 2.758032 2.759402 1.410177 2.216427 1.333938 3.599412 5.986507 4.668911 2.206595 4.254796 6.380434 5.653907 0.000000 9.791406 9.223259 9.240144 6.300644 5.362615 6.791517 3.855628 1.518268 2.545888 5.019576 4.379442 2.560327 3.864159 7.203516 0.000000 1.838155 1.875523 1.875451 2.484361 3.681499 2.548804 4.926923 7.368163 6.096215 3.621339 5.330535 7.623170 6.733750 1.485940 8.640651 0.000000 7.123374 6.951741 6.978678 4.081410 2.649190 4.080313 2.172223 2.184300 1.095847 2.667350 3.448646 3.435641 3.918517 4.678476 2.763476 6.159938 0.000000 6.521672 4.914535 4.851963 2.538867 4.078102 4.679506 2.185221 3.955345 3.455627 2.733882 1.094204 3.445725 2.181736 3.945935 5.473607 4.770761 4.347512 0.000000 10.211989 8.965525 8.945783 6.209703 6.285109 7.553406 3.910336 2.177140 3.427061 5.365799 3.437858 1.096298 2.176394 7.469928 2.763509 8.692519 4.344895 4.347111 0.000000 9.000751 7.324361 7.271521 4.946901 5.921838 6.862130 3.433428 3.456390 3.917830 4.669149 2.170422 2.177882 1.094952 6.348876 4.737062 7.276492 5.013463 2.512954 2.501569 0.000000 9.834135 9.586376 9.326252 6.552366 5.393814 6.812064 4.211475 2.177681 2.866970 5.223390 4.889736 3.293977 4.512202 7.340662 1.105676 8.797373 2.819025 5.962928 3.534634 5.412589 0.000000 10.766709 10.030663 10.041029 7.126626 6.385252 7.804361 4.643160 2.179922 3.465535 5.922597 4.893743 2.665700 4.078236 8.126670 1.103011 9.531361 3.833930 5.969779 2.406810 4.757633 1.784897 0.000000 9.835026 9.284509 9.594971 6.545558 5.401951 6.816213 4.210666 2.177443 2.867073 5.223274 4.888235 3.293193 4.510891 7.337234 1.105693 8.788913 2.820051 5.961295 3.534258 5.411298 1.778121 1.784838 0.000000 C10H7Cl3N2O 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 0 0 0 270.47879999999986 AuxInfo=1/0/N:15,13,12,11,9,8,7,10,14,16,1,2,3,5,6,4/E:(11,12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.2,15.2/rA:23ClClClON2N2C3C3C3C3C3C3C3C3CCHHHHHHH/rB:;;;;s5;;;s7s8;s4s5s7;s7;s8;s11s12;s4s6;s8;s1s2s3s14;s9;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9173383 0.1679537 0.1562317 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= 7503 NPrTT= 36939 LenC2= 6259 LenP2D= 19754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 8.53D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1948.89424617173 -1947.77045184250 1.123794329228 -1948.80919661428 -1.038744771785 -1949.04348579807 -0.234289183787 -1949.06507353034 -0.021587732273 -1949.11715235615 -0.052078825805 -1949.12413023920 -0.006977883053 -1949.12473097751 -0.000600738312 -1949.12479519187 -0.000064214359 -1949.12480929936 -0.000014107490 -1949.12481319764 -0.000003898280 -1949.12498710802 -0.000173910374 -1949.12498714621 -0.000000038195 -1949.12498717928 -0.000000033068 -1949.12498746424 -0.000000284962 -1949.12498748597 -0.000000021728 -1949.12498748832 -0.000000002356 -1949.12498748850 -0.000000000171 -1949.12498748848 0.000000000019 -1949.12498748849 -0.000000000009 -1949.12498749 20 1.942633153577e+03 -7.299712910103e+03 2.060242282156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153655. IVT= 138904 IEndB= 138904 NGot= 402653184 MDV= 208439730 LenX= 208439730 LenY= 208400085 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= 19701 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198021919. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.24D-14 1.39D-09 XBig12= 5.61D+02 1.63D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.24D-14 1.39D-09 XBig12= 1.80D+02 3.26D+00. 69 vectors produced by pass 2 Test12= 1.24D-14 1.39D-09 XBig12= 1.13D+00 1.49D-01. 69 vectors produced by pass 3 Test12= 1.24D-14 1.39D-09 XBig12= 1.81D-03 5.50D-03. 58 vectors produced by pass 4 Test12= 1.24D-14 1.39D-09 XBig12= 8.69D-07 1.03D-04. 21 vectors produced by pass 5 Test12= 1.24D-14 1.39D-09 XBig12= 1.29D-10 1.32D-06. 3 vectors produced by pass 6 Test12= 1.24D-14 1.39D-09 XBig12= 1.56D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 358 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.311 9.133 154.979 0.312 -0.064 92.727 413.115 25.756 358.763 0.783 0.368 166.348 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1102.900S 2018-04-10T13:31:00.000+02:00 -100.73852 -100.73473 -100.73461 -18.88024 -14.07007 -14.05862 -10.10621 -10.03966 -10.03055 -9.95488 -9.94033 -9.93316 -9.93015 -9.92971 -9.92964 -9.90775 -9.21709 -9.21323 -9.21312 -7.04433 -7.04011 -7.03999 -7.02853 -7.02819 -7.02484 -7.02473 -7.02472 -7.02462 -1.09524 -0.93494 -0.88157 -0.82012 -0.79193 -0.77844 -0.77387 -0.72775 -0.70887 -0.66630 -0.64265 -0.62287 -0.56941 -0.56129 -0.54064 -0.49438 -0.47639 -0.47433 -0.44987 -0.44083 -0.43280 -0.43175 -0.41772 -0.39826 -0.39064 -0.38548 -0.35799 -0.34913 -0.33290 -0.33128 -0.32260 -0.31622 -0.31501 -0.30720 -0.30173 -0.29922 -0.28450 -0.28129 -0.27683 -0.25296 -0.24379 -0.23809 -0.12278 -0.10614 -0.08912 -0.06799 -0.05966 -0.01393 -0.00451 0.04172 0.06035 0.08297 0.08548 0.08746 0.11764 0.12566 0.13201 0.14237 0.14600 0.15776 0.16671 0.17944 0.18891 0.19896 0.22234 0.22941 0.23768 0.24368 0.24686 0.25911 0.27560 0.27763 0.29818 0.30212 0.30486 0.31941 0.33266 0.33602 0.33962 0.34198 0.35188 0.36033 0.36917 0.37639 0.38835 0.39621 0.39920 0.40118 0.40790 0.41018 0.45565 0.46070 0.47261 0.48376 0.49102 0.50596 0.51580 0.52989 0.54256 0.56792 0.57497 0.57587 0.60520 0.61244 0.61554 0.63254 0.64680 0.66615 0.66932 0.68255 0.68578 0.69572 0.70077 0.73029 0.73621 0.75840 0.76401 0.81155 0.82705 0.85494 0.88188 0.90221 0.91766 0.94519 0.95012 0.96400 0.99533 1.03435 1.04714 1.05167 1.05897 1.07877 1.11835 1.14993 1.17649 1.24781 1.26185 1.29018 1.32797 1.44505 1.47684 1.70465 5.83728 5.84042 5.85892 5.87278 5.87505 5.88207 5.88564 5.88624 5.89289 8.60860 8.66235 8.70646 22.27901 22.35828 22.46765 22.51498 22.53064 22.59677 22.61918 22.66458 22.68097 22.76226 31.43412 31.50070 41.46472 217.48994 217.53886 217.58886 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 21 22 23 Cl Cl Cl O N N C C C C C C C C C C H H H H H H H 0.164739 0.108356 0.108632 -0.218218 -0.126860 -0.068120 0.300106 0.448208 -0.472204 0.113273 -0.365300 -0.408854 -0.204513 0.530056 -0.801804 -0.829108 0.276433 0.265336 0.240321 0.236127 0.239041 0.225397 0.238956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O N N C C C C C C C C C C 0.164739 0.108356 0.108632 -0.218218 -0.126860 -0.068120 0.300106 0.448208 -0.195771 0.113273 -0.099964 -0.168534 0.031614 0.530056 -0.098409 -0.829108 0.00000 1.76044369e+00 8.96283809e-01 1.19449786e-02 2.51310791e+02 9.13342009e+00 1.54978838e+02 3.12150151e-01 -6.44085903e-02 9.27273868e+01 -44.7156 -11.5207 -5.1924 -1.5385 -0.0026 -0.0016 -0.0010 19.6771 33.3564 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 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|A|A|A|A|A|A|A|A|A -44.6901 19.6060 33.3176 62.7394 82.0101 114.7755 139.1529 180.3361 206.2631 221.0247 234.8921 269.1069 292.1446 347.3891 369.1970 370.7376 402.4936 437.2692 482.5662 521.8532 533.9073 627.7960 671.9718 688.6427 703.6916 729.0557 735.7461 805.8224 807.0232 834.3898 881.7960 910.4038 915.5161 944.2882 962.0540 986.6513 994.1765 995.8009 1053.4763 1055.3871 1101.0382 1152.8314 1187.3226 1223.3907 1267.8691 1311.7293 1385.0390 1402.1449 1421.2459 1445.0650 1453.3385 1470.3995 1478.2698 1523.2235 1595.6456 1617.4262 2984.4459 3064.8202 3092.0147 3131.3510 3146.1610 3152.1870 3172.5551 1.0247 6.7410 7.3688 7.9292 11.9317 8.0195 8.1872 11.6273 3.8255 6.4740 19.8362 10.7375 6.7259 5.7629 7.4901 9.4136 14.8107 2.9972 6.4268 5.3914 4.4218 13.2378 6.9937 5.6134 2.3580 8.7420 12.6330 10.7518 1.5348 5.9418 14.0632 1.3178 13.7230 1.4103 5.4957 3.8658 2.1630 1.3602 1.5783 3.0747 1.7093 3.0631 1.1131 3.2544 5.0122 1.3376 5.9216 1.2732 2.6335 8.2990 3.5669 1.0447 1.1631 5.0803 5.8755 6.0934 1.0374 1.0977 1.0991 1.0882 1.0927 1.0920 1.0986 0.0012 0.0015 0.0048 0.0184 0.0473 0.0622 0.0934 0.2228 0.0959 0.1863 0.6448 0.4581 0.3382 0.4098 0.6015 0.7623 1.4137 0.3376 0.8818 0.8651 0.7426 3.0740 1.8606 1.5684 0.6880 2.7377 4.0291 4.1135 0.5890 2.4373 6.4428 0.6435 6.7769 0.7409 2.9969 2.2172 1.2596 0.7947 1.0320 2.0178 1.2209 2.3985 0.9245 2.8698 4.7471 1.3560 6.6929 1.4748 3.1342 10.2106 4.4389 1.3308 1.4976 6.9449 8.8138 9.3920 5.4439 6.0750 6.1910 6.2867 6.3724 6.3929 6.5149 0.6300 0.5158 0.9414 0.2318 2.4686 0.3327 2.4478 0.1742 1.7246 0.1247 0.1943 0.2606 0.9063 0.0838 1.5713 2.8002 3.7725 2.5809 7.7681 3.5587 3.3651 106.1827 1.8858 9.2861 81.8988 21.0090 138.3121 112.7297 40.2965 41.6761 2.0301 1.2613 76.2941 6.5119 7.4706 0.1730 1.1862 0.0226 14.0919 1.4680 17.6956 11.1857 0.8263 16.5098 7.8184 9.2826 3.4437 13.9987 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