Gaussian 09 GINC-KIMIK2025 CBGUSER 000269239 EM64L-G09RevD.01 28-Feb-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 253.02119999999985 0 1 AuxInfo=1/0/N:16,11,12,13,14,8,9,10,15,1,2,5,6,7,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,15.1/rA:23ClClOO1NN2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s6s8;s5s6s7;s8;s9;s1s11;s2s12s13;s3s4s7;s3;s5;s11;s12;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11110.inp" -scrdir="/scratch/" chk=000269239.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269239 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 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 3 4 5 5 5 6 6 7 7 7 8 8 9 11 11 12 12 13 16 16 16 13 14 15 16 15 8 10 17 9 10 10 15 20 9 11 12 13 18 14 19 14 21 22 23 1.7152 1.7151 1.3744 1.4599 1.2144 1.408 1.4201 1.0159 1.4095 1.357 1.4127 1.4033 1.0296 1.4456 1.4025 1.4057 1.3869 1.0882 1.3861 1.0914 1.4192 1.0948 1.0972 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 8 10 9 10 10 15 5 5 9 6 6 8 5 5 6 8 8 13 9 9 14 1 1 11 2 2 12 3 3 4 3 3 3 21 21 22 3 5 5 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 16 16 16 16 16 16 16 10 17 17 10 15 20 20 9 11 11 8 12 12 6 7 7 13 18 18 14 19 19 11 14 14 12 13 13 4 7 7 21 22 23 22 23 23 114.9404 105.585 127.8426 126.5724 104.9095 122.1916 116.9167 120.8917 106.2313 131.8165 121.9522 109.9525 129.8379 120.2096 113.3217 123.1765 123.5018 116.3553 121.7998 121.8449 117.1648 120.5057 122.3295 119.1833 118.6386 122.1781 119.3519 118.5081 122.14 125.5509 107.9966 126.4525 109.6693 101.579 109.6692 112.1374 111.215 112.1374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 10 10 17 17 8 8 17 17 10 10 9 9 15 15 20 20 10 10 20 20 5 5 11 11 5 5 9 9 6 6 8 8 8 8 18 18 9 9 19 19 1 1 11 11 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 16 16 16 8 8 8 8 10 10 10 10 9 9 10 10 10 10 10 10 15 15 15 15 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 7 21 22 23 9 11 9 11 6 7 6 7 8 12 5 7 5 6 5 6 3 4 3 4 6 12 6 12 13 18 13 18 14 19 14 19 1 14 1 14 2 13 2 13 2 12 2 12 -0.0011 -179.9979 -61.2004 -179.9989 61.2027 -0.0007 180.0 -179.9971 0.0036 0.0007 180.0 179.9971 -0.0036 -0.0001 -179.9998 -0.0003 -179.9997 0.0044 -179.9963 -179.9971 0.0021 179.997 0.0002 -0.0014 -179.9982 0.0005 -179.9997 179.9999 -0.0003 179.9995 -0.0012 0.0003 179.9996 179.9995 0.0005 -0.0001 -179.9991 179.9999 0.0002 0.0006 -179.9991 -179.9988 0.0006 0.0001 179.9996 -0.001 179.9996 179.9988 -0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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= 7021 NPrTT= 35335 LenC2= 5820 LenP2D= 19031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.49D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00899 0.01510 0.01523 0.01588 0.01617 0.01627 0.01648 0.01723 0.01776 0.01789 0.01851 0.01977 0.02031 0.02041 0.02064 0.02148 0.02158 0.02180 0.10087 0.10648 0.11302 0.15474 0.16000 0.16000 0.16002 0.16015 0.16375 0.21434 0.23124 0.23732 0.24157 0.24315 0.24952 0.25000 0.25000 0.25000 0.25065 0.27372 0.27713 0.32719 0.33803 0.34027 0.34134 0.34262 0.34532 0.34879 0.35314 0.37808 0.39616 0.40401 0.42135 0.42850 0.43021 0.43701 0.44196 0.44785 0.45054 0.46890 0.47455 0.49366 0.53186 0.55010 0.90414 RFO step: Lambda=-1.83457508D-06. 1 2 3 0.00173933 0.00000135 0.00000000 0.00000067 0.00000011 0.00000011 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 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 3.42830 3.43032 2.62557 2.80064 2.38593 2.65096 2.63296 1.93639 2.67056 2.53743 2.63957 2.61910 1.93192 2.72059 2.65557 2.66564 2.66401 2.06500 2.65940 2.06404 2.68794 2.08335 2.07552 2.08335 2.01075 1.85593 2.28194 2.14531 1.81071 2.16840 2.03240 2.08239 1.83286 2.31361 2.13671 1.92945 2.26007 2.09366 1.99583 2.13724 2.15012 2.03560 2.14892 2.09866 2.05632 2.11450 2.11237 2.05397 2.10613 2.12309 2.06008 2.10213 2.12098 2.18585 1.90988 2.18746 1.92347 1.82409 1.92348 1.93992 1.91166 1.93992 -0.00031 -3.14122 -1.05593 -3.14158 1.05596 -0.00001 3.14159 3.14156 -0.00002 0.00002 3.14159 -3.14156 0.00002 0.00000 -3.14159 -0.00001 -3.14159 0.00009 -3.14152 -3.14155 0.00002 3.14124 0.00033 -0.00030 -3.14121 0.00001 -3.14159 3.14159 0.00000 3.14158 -0.00001 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00017 -0.00017 -0.00040 0.00015 0.00004 -0.00004 0.00009 0.00005 -0.00001 -0.00003 0.00040 0.00036 -0.00009 -0.00009 0.00004 0.00001 0.00010 0.00001 0.00011 0.00001 -0.00004 0.00000 -0.00001 0.00000 0.00015 0.00005 0.00008 -0.00014 0.00015 0.00042 -0.00028 -0.00014 0.00004 -0.00001 -0.00003 -0.00007 0.00004 0.00004 -0.00017 0.00032 -0.00016 0.00004 -0.00007 0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00018 0.00002 0.00015 -0.00002 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00003 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 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00003 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 0.00023 0.00022 0.00029 0.00005 0.00006 0.00010 -0.00001 -0.00001 0.00007 0.00007 0.00009 0.00004 0.00002 0.00004 -0.00009 -0.00007 -0.00012 0.00005 -0.00012 0.00004 0.00002 0.00002 0.00001 0.00002 0.00000 0.00010 -0.00008 -0.00002 0.00007 0.00053 -0.00002 -0.00051 -0.00006 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00010 0.00019 -0.00009 -0.00005 0.00016 -0.00011 -0.00004 0.00011 -0.00007 0.00000 -0.00003 0.00003 0.00001 -0.00005 0.00003 -0.00027 0.00018 0.00009 0.00007 0.00022 0.00007 -0.00011 -0.00012 -0.00011 0.00007 -0.00008 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00008 -0.00007 0.00007 -0.00008 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 -0.00068 -0.00064 -0.00142 0.00025 0.00004 -0.00029 0.00026 0.00016 -0.00012 -0.00011 0.00069 0.00042 -0.00015 -0.00014 0.00023 0.00015 0.00037 -0.00015 0.00037 -0.00012 -0.00043 -0.00011 -0.00006 -0.00011 0.00050 -0.00001 0.00091 -0.00090 0.00031 0.00034 -0.00107 0.00073 0.00023 -0.00008 -0.00015 -0.00025 0.00008 0.00016 -0.00029 0.00060 -0.00031 0.00002 -0.00049 0.00047 -0.00009 -0.00025 0.00033 -0.00008 0.00003 0.00005 -0.00013 0.00013 0.00000 -0.00015 -0.00009 0.00024 -0.00032 -0.00051 -0.00035 0.00036 0.00039 0.00037 0.00081 -0.00097 -0.00003 -0.00001 0.00001 0.00004 0.00000 0.00010 0.00006 -0.00005 0.00000 -0.00010 -0.00005 -0.00001 -0.00001 0.00004 -0.00002 -0.00023 -0.00017 -0.00010 -0.00005 0.00090 -0.00088 0.00077 -0.00100 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00045 -0.00043 -0.00113 0.00029 0.00010 -0.00019 0.00025 0.00015 -0.00006 -0.00004 0.00078 0.00046 -0.00013 -0.00010 0.00015 0.00008 0.00025 -0.00010 0.00025 -0.00008 -0.00040 -0.00009 -0.00005 -0.00009 0.00051 0.00009 0.00083 -0.00092 0.00038 0.00087 -0.00110 0.00023 0.00017 -0.00005 -0.00012 -0.00025 0.00009 0.00016 -0.00039 0.00079 -0.00040 -0.00003 -0.00033 0.00036 -0.00013 -0.00013 0.00026 -0.00008 0.00000 0.00008 -0.00012 0.00008 0.00004 -0.00042 0.00009 0.00033 -0.00025 -0.00029 -0.00028 0.00025 0.00026 0.00026 0.00087 -0.00105 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00011 0.00007 -0.00005 0.00001 -0.00011 -0.00006 -0.00001 -0.00001 0.00004 -0.00002 -0.00024 -0.00018 -0.00011 -0.00005 0.00097 -0.00095 0.00084 -0.00108 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 3.42785 3.42990 2.62444 2.80093 2.38603 2.65077 2.63321 1.93654 2.67050 2.53739 2.64035 2.61956 1.93179 2.72050 2.65572 2.66571 2.66427 2.06490 2.65966 2.06396 2.68753 2.08327 2.07547 2.08327 2.01126 1.85602 2.28277 2.14439 1.81109 2.16927 2.03130 2.08261 1.83303 2.31356 2.13659 1.92919 2.26016 2.09383 1.99544 2.13803 2.14971 2.03558 2.14859 2.09902 2.05619 2.11436 2.11263 2.05389 2.10613 2.12317 2.05996 2.10221 2.12101 2.18542 1.90997 2.18779 1.92322 1.82381 1.92320 1.94017 1.91193 1.94018 0.00057 3.14092 -1.05593 -3.14159 1.05594 0.00003 3.14159 -3.14152 0.00005 -0.00003 -3.14159 3.14151 -0.00004 -0.00001 3.14159 0.00003 3.14158 -0.00015 3.14148 3.14152 -0.00003 -3.14097 -0.00062 0.00054 3.14089 -0.00001 3.14158 -3.14158 0.00001 -3.14157 0.00002 -0.00001 3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14158 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14158 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000424 0.000103 0.005704 0.001739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.536839e-06 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 3 4 5 5 5 6 6 7 7 7 8 8 9 11 11 12 12 13 16 16 16 13 14 15 16 15 8 10 17 9 10 10 15 20 9 11 12 13 18 14 19 14 21 22 23 1.8142 1.8152 1.3894 1.482 1.2626 1.4028 1.3933 1.0247 1.4132 1.3427 1.3968 1.386 1.0223 1.4397 1.4053 1.4106 1.4097 1.0928 1.4073 1.0922 1.4224 1.1025 1.0983 1.1025 -DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 15 8 8 10 9 10 10 15 5 5 9 6 6 8 5 5 6 8 8 13 9 9 14 1 1 11 2 2 12 3 3 4 3 3 3 21 21 22 3 5 5 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 16 16 16 16 16 16 16 10 17 17 10 15 20 20 9 11 11 8 12 12 6 7 7 13 18 18 14 19 19 11 14 14 12 13 13 4 7 7 21 22 23 22 23 23 115.2077 106.337 130.7457 122.9174 103.7462 124.2403 116.4477 119.312 105.0151 132.5602 122.4246 110.5493 129.4926 119.9582 114.3524 122.455 123.1926 116.6315 123.1241 120.2443 117.8184 121.1519 121.0297 117.6835 120.6722 121.6443 118.0337 120.4433 121.523 125.2398 109.428 125.3323 110.2067 104.5128 110.2073 111.1493 109.5302 111.1491 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 10 10 17 17 8 8 17 17 10 10 9 9 15 15 20 20 10 10 20 20 5 5 11 11 5 5 9 9 6 6 8 8 8 8 18 18 9 9 19 19 1 1 11 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 15 15 16 16 16 8 8 8 8 10 10 10 10 9 9 10 10 10 10 10 10 15 15 15 15 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 7 21 22 23 9 11 9 11 6 7 6 7 8 12 5 7 5 6 5 6 3 4 3 4 6 12 6 12 13 18 13 18 14 19 14 19 1 14 1 14 2 13 2 13 2 12 2 -0.0177 180.0212 -60.5001 -179.9991 60.5018 -0.0008 179.9998 -180.0019 -0.0012 0.001 -180.0 180.0019 0.0009 0.0001 180.0002 -0.0007 180.0003 0.0052 180.0041 180.0024 0.0013 -180.0201 0.0188 -0.0172 180.0218 0.0004 180.0004 -180.0001 -0.0002 -180.0004 -0.0005 0.0003 180.0002 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AuxInfo=1/0/N:16,11,12,13,14,8,9,10,15,1,2,5,6,7,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,15.1/rA:23ClClOO1NN2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s6s8;s5s6s7;s8;s9;s1s11;s2s12s13;s3s4s7;s3;s5;s11;s12;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267616 0.000000 9.618973 9.849716 0.000000 7.820280 8.704483 2.355607 0.000000 5.334105 5.968118 4.284901 2.738357 0.000000 6.017278 5.324132 4.665709 4.245774 2.299383 0.000000 7.642078 7.602970 2.265469 2.353506 2.445633 2.409895 0.000000 4.062479 4.601503 5.615246 4.130280 1.402830 2.344804 3.579601 0.000000 4.623659 4.079286 5.771037 4.833290 2.255452 1.413198 3.525511 1.439677 0.000000 6.287112 6.243622 3.607545 2.904746 1.393304 1.342749 1.396801 2.238038 2.168389 0.000000 2.766762 4.140429 6.854291 5.096949 2.570880 3.678219 4.931690 1.405270 2.493395 3.628114 0.000000 4.138411 2.770718 7.134382 6.235656 3.595675 2.553915 4.872606 2.467929 1.410594 3.555186 2.897795 0.000000 1.814178 2.816887 8.010656 6.419229 3.765126 4.205501 5.937543 2.395446 2.809484 4.556089 1.409735 2.469182 0.000000 2.819075 1.815248 8.129932 6.895187 4.157191 3.775058 5.913808 2.786267 2.413101 4.528197 2.472770 1.407296 1.422394 0.000000 8.251762 8.657622 1.389394 1.262578 2.924488 3.691671 1.385967 4.287123 4.609807 2.459778 5.485052 6.009638 6.678055 6.896296 0.000000 10.533282 11.082621 1.482034 2.766491 5.274163 6.034951 3.629045 6.666349 7.030552 4.869742 7.779490 8.424869 9.037993 9.317731 2.425039 0.000000 5.752558 6.806567 4.059962 2.068583 1.024692 3.257298 2.718444 2.212330 3.266717 2.131433 3.033181 4.571767 4.379606 4.992823 2.675995 4.797020 0.000000 2.880214 4.992276 7.087332 5.073928 2.953597 4.546122 5.399212 2.201630 3.497942 4.230498 1.092752 3.990307 2.175619 3.459519 5.697938 7.832987 3.051082 0.000000 5.000347 2.901038 7.540530 6.942477 4.440226 2.878604 5.288493 3.467274 2.185593 4.106140 3.990010 1.092244 3.461452 2.181326 6.545779 8.911859 5.451978 5.082452 0.000000 8.325638 7.919693 2.385660 3.246348 3.336382 2.595595 1.022326 4.298626 3.928557 2.065962 5.693571 5.149237 6.562650 6.338307 2.086479 3.865082 3.722450 6.267172 5.361210 0.000000 10.459973 11.195491 2.130861 2.752199 5.333459 6.316800 3.984618 6.720197 7.206998 5.100658 7.745209 8.604765 9.040656 9.414528 2.719330 1.102463 4.755008 7.711054 9.156280 4.348796 0.000000 11.524068 11.897536 2.053909 3.829804 6.218021 6.713242 4.318947 7.588850 7.820650 5.653930 8.760244 9.188006 9.978381 10.165513 3.301804 1.098317 5.821765 8.870084 9.582928 4.318989 1.815345 0.000000 10.459498 11.194919 2.130868 2.752021 5.333144 6.316372 3.984416 6.719787 7.206529 5.100318 7.744793 8.604243 9.040176 9.414001 2.719351 1.102463 4.754810 7.710697 9.155737 4.348598 1.800970 1.815342 0.000000 1.3138992 0.1563407 0.1398423 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= 176 176 176 176 176 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 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= 7021 NPrTT= 35335 LenC2= 5803 LenP2D= 18923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.07D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1580.70990559107 -1580.61169425722 0.098211333853 -1580.91866706463 -0.306972807406 -1580.92887944885 -0.010212384227 -1580.99640811202 -0.067528663169 -1580.99988833493 -0.003480222907 -1581.00054887942 -0.000660544488 -1581.00063862802 -0.000089748602 -1581.00065055829 -0.000011930274 -1581.00070104350 -0.000050485205 -1581.00070105054 -0.000000007040 -1581.00070115846 -0.000000107927 -1581.00070133013 -0.000000171672 -1581.00070135004 -0.000000019909 -1581.00070135111 -0.000000001063 -1581.00070135119 -0.000000000078 -1581.00070135120 -0.000000000017 -1581.00070135119 0.000000000013 -1581.00070135 18 1.576102180167e+03 -6.188025296644e+03 1.801917405381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.43476811e+00 4.50041886e-01 8.21557195e-05 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.035461418 0.035217170 -0.000007907 -0.045696973 -0.021582156 0.000001799 0.000073103 -0.011348673 -0.000000939 -0.014185467 0.063047372 -0.000010467 -0.006807545 -0.022802480 0.000005283 0.013620504 0.006005861 -0.000000740 -0.012600997 0.007626332 -0.000003094 0.003171730 -0.005223851 -0.000000344 0.012436118 0.010200850 -0.000001212 -0.006285319 0.001367638 -0.000001984 0.018769536 0.002241627 0.000001301 0.014276679 -0.008887651 0.000003211 0.016423879 -0.022540533 0.000004960 0.023824700 0.015019273 -0.000001919 -0.001450779 -0.067562162 0.000013654 0.006708173 -0.007443080 0.000000991 0.006882633 0.001387846 -0.000000200 -0.001718964 0.003612300 -0.000001177 -0.001234038 -0.000324382 -0.000000331 -0.001211430 0.007419943 -0.000000737 0.002481579 0.004658540 -0.002758263 0.005503439 0.005251051 0.000000051 0.002480858 0.004659164 0.002758063 0.067562162 0.016074815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1581.01690613828 -1581.01693016138 -0.000024023104 -1581.01692580442 0.000004356964 -1581.01693099476 -0.000005190343 -1581.01693112192 -0.000000127165 -1581.01693114446 -0.000000022535 -1581.01693114860 -0.000000004140 -1581.01693114884 -0.000000000243 -1581.01693114885 -0.000000000008 -1581.01693114884 0.000000000007 -1581.01693115 10 1.575516197156e+03 -6.156578932423e+03 1.786482652267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242601. IVT= 129176 IEndB= 129176 NGot= 939524096 MDV= 774765336 LenX= 774765336 LenY= 774728795 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= 18145 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 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 -100.708945 -100.705548 -18.837309 -18.787458 -14.082934 -14.069180 -14.008656 -10.087262 -10.029695 -9.980185 -9.977251 -9.974350 -9.968257 -9.951884 -9.937235 -9.928471 -9.187887 -9.184488 -7.014035 -7.010652 -6.999775 -6.999287 -6.996364 -6.995891 -1.048797 -0.975809 -0.961077 -0.896539 -0.831744 -0.828584 -0.777392 -0.762234 -0.704720 -0.691116 -0.664097 -0.610408 -0.591480 -0.582946 -0.551592 -0.527450 -0.511372 -0.485176 -0.462594 -0.456238 -0.436155 -0.430520 -0.428892 -0.416184 -0.408817 -0.406902 -0.394481 -0.364021 -0.360803 -0.351598 -0.340223 -0.313897 -0.303209 -0.285945 -0.282273 -0.281628 -0.270874 -0.261251 -0.260364 -0.246045 -0.217109 -0.205632 -0.076502 -0.044964 -0.044160 -0.033939 0.011365 0.012766 0.013352 0.049526 0.066997 0.082522 0.093073 0.107192 0.120552 0.126998 0.136833 0.153701 0.156480 0.162028 0.170421 0.183117 0.196145 0.199713 0.206764 0.225009 0.238498 0.245478 0.253103 0.264982 0.266755 0.282192 0.301967 0.308198 0.317646 0.321482 0.321767 0.327143 0.351850 0.356065 0.362593 0.365329 0.371217 0.376341 0.402672 0.404030 0.409277 0.417217 0.419776 0.437089 0.475098 0.476426 0.494698 0.500811 0.513319 0.518695 0.553841 0.562147 0.596460 0.597529 0.610139 0.624484 0.631827 0.647967 0.657242 0.669658 0.686307 0.700627 0.707156 0.718198 0.721064 0.735340 0.739890 0.783863 0.784660 0.808455 0.831415 0.852319 0.857422 0.893125 0.894647 0.928454 0.950944 0.962921 0.981549 0.998940 1.023760 1.038124 1.059728 1.083836 1.090137 1.123798 1.162858 1.187200 1.224977 1.271477 1.360734 1.371723 1.434423 1.463595 1.615221 1.659076 5.854517 5.856285 5.891375 5.896316 5.920286 5.959932 8.746301 8.903973 22.253836 22.365813 22.439778 22.483604 22.507482 22.565369 22.627523 22.669957 22.759287 31.425818 31.474970 31.545505 41.474406 41.491414 217.643185 217.816600 137.016872 137.016874 29.116368 29.117660 22.044183 22.044101 22.046888 15.958766 15.956091 15.956562 15.956379 15.958526 15.953788 15.953359 15.954528 15.954154 21.398218 21.398218 20.478710 20.478693 20.497835 20.498017 20.497848 20.498017 2.403729 2.098450 2.527721 2.071498 2.041083 2.036370 2.753120 2.173028 1.831679 1.973078 2.064572 1.890514 1.668514 1.611381 1.814087 1.696821 1.759915 1.732878 1.339396 1.897304 1.687363 2.048282 1.180263 1.296408 2.030778 1.641411 1.251503 2.152822 1.305357 1.664390 2.093899 1.670675 1.722649 2.202694 2.291941 1.994054 2.465268 2.551829 1.974848 1.910248 1.693151 1.792473 1.922819 1.930806 2.649007 1.894964 2.204192 2.921314 2.173473 1.543208 1.535717 1.435593 1.949898 1.896882 1.958851 1.943905 1.441595 1.118411 1.461033 1.731335 1.465658 2.097747 1.877891 1.098912 1.682540 1.499409 1.224753 1.485033 1.513208 2.351371 1.282692 1.823798 1.994685 1.914184 1.396049 1.951970 1.365177 1.687469 2.137737 2.255832 2.147482 1.472607 2.073976 1.654041 1.549189 2.333957 2.369434 1.519477 2.409188 2.440065 3.160205 3.185721 1.800625 2.369303 1.903626 2.715994 2.398200 2.390921 2.963163 2.077178 2.171171 2.590864 3.448736 2.465525 2.752915 3.029746 2.712321 2.412462 2.768282 3.214870 2.612072 2.589489 2.769136 2.652055 2.688182 2.856903 2.928368 2.725446 3.102693 2.820185 2.806721 2.861743 2.927758 2.824509 2.755598 2.869063 2.507572 2.919148 2.798522 2.981186 2.876471 3.125301 3.132539 3.463288 3.080158 2.969110 3.536922 3.151728 3.883211 4.198750 5.090411 5.308590 16.526298 16.519890 16.515520 16.575180 16.578228 16.513744 34.835905 34.908239 57.405706 57.397161 57.401030 57.392002 57.407737 57.406514 57.393785 57.397865 57.383597 80.074838 80.072859 80.068187 105.847670 105.845716 561.852806 562.042036 1.575516197156D+03 PT760.900S 2018-02-28T16:16:20.000+01:00 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 O O N N N C C C C C C C C C H H H H H H H 0.028132 0.026982 -0.277059 -0.256276 -0.475120 -0.089945 -0.400425 0.353212 0.041604 0.135912 -0.346817 -0.324053 -0.098054 -0.117904 0.284369 -0.493099 0.364189 0.267456 0.277804 0.368623 0.245385 0.239699 0.245385 0.00000 -14.06918 -14.00866 -10.08726 -10.02969 -9.98018 -9.97725 -9.97435 -9.96826 -9.95188 -9.93723 -9.92847 -9.18789 -9.18449 -7.01403 -7.01065 -6.99978 -6.99929 -6.99636 -6.99589 -1.04880 -0.97581 -0.96108 -0.89654 -0.83174 -0.82858 -0.77739 -0.76223 -0.70472 -0.69112 -0.66410 -0.61041 -0.59148 -0.58295 -0.55159 -0.52745 -0.51137 -0.48518 -0.46259 -0.45624 -0.43615 -0.43052 -0.42889 -0.41618 -0.40882 -0.40690 -0.39448 -0.36402 -0.36080 -0.35160 -0.34022 -0.31390 -0.30321 -0.28594 -0.28227 -0.28163 -0.27087 -0.26125 -0.26036 -0.24604 -0.21711 -0.20563 -0.07650 -0.04496 -0.04416 -0.03394 0.01137 0.01277 0.01335 0.04953 0.06700 0.08252 0.09307 0.10719 0.12055 0.12700 0.13683 0.15370 0.15648 0.16203 0.17042 0.18312 0.19615 0.19971 0.20676 0.22501 0.23850 0.24548 0.25310 0.26498 0.26676 0.28219 0.30197 0.30820 0.31765 0.32148 0.32177 0.32714 0.35185 0.35606 0.36259 0.36533 0.37122 0.37634 0.40267 0.40403 0.40928 0.41722 0.41978 0.43709 0.47510 0.47643 0.49470 0.50081 0.51332 0.51869 0.55384 0.56215 0.59646 0.59753 0.61014 0.62448 0.63183 0.64797 0.65724 0.66966 0.68631 0.70063 0.70716 0.71820 0.72106 0.73534 0.73989 0.78386 0.78466 0.80846 0.83141 0.85232 0.85742 0.89312 0.89465 0.92845 0.95094 0.96292 0.98155 0.99894 1.02376 1.03812 1.05973 1.08384 1.09014 1.12380 1.16286 1.18720 1.22498 1.27148 1.36073 1.37172 1.43442 1.46360 1.61522 1.65908 5.85452 5.85629 5.89138 5.89632 5.92029 5.95993 8.74630 8.90397 22.25384 22.36581 22.43978 22.48360 22.50748 22.56537 22.62752 22.66996 22.75929 31.42582 31.47497 31.54551 41.47441 41.49141 217.64318 217.81660 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 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 -100.70895 -100.70555 -18.83731 -18.78746 -14.08293 -14.06918 -14.00866 -10.08726 -10.02969 -9.98018 -9.97725 -9.97435 -9.96826 -9.95188 -9.93723 -9.92847 -9.18789 -9.18449 -7.01403 -7.01065 -6.99978 -6.99929 -6.99636 -6.99589 -1.04880 -0.97581 -0.96108 -0.89654 -0.83174 -0.82858 -0.77739 -0.76223 -0.70472 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74384 1.22401 0.97476 1.01000 1.09181 0.92270 1.79089 1.79386 1.80263 0.22809 0.22796 0.22779 0.77397 0.81111 0.91687 0.72566 0.77662 0.97586 0.74384 1.22401 0.97476 1.01001 1.09162 0.92283 1.78422 1.80050 1.80266 0.22871 0.22737 0.22780 0.68806 0.89641 0.91712 0.60697 0.89608 0.97714 1.13237 0.85935 0.95051 0.88223 0.96585 1.17259 1.28624 0.15954 0.39572 0.48040 1.13250 0.85923 0.97066 0.86078 1.27838 1.03145 1.07806 0.44922 0.22222 0.41524 1.15912 0.83112 0.82818 0.73690 0.98087 0.99566 1.15315 0.14852 0.18146 0.45432 1.15977 0.83031 0.88344 0.76895 0.88935 1.10740 0.92230 -0.06469 0.27279 0.31115 1.15905 0.83125 0.82499 0.69980 0.96062 1.00349 1.18967 0.10196 0.15083 0.45664 1.17430 0.81400 0.76034 0.28978 0.82387 0.93827 0.84257 -0.10320 -0.10338 0.21051 1.17433 0.81398 0.76022 0.40283 0.89678 0.87580 0.82958 -0.08224 0.06911 0.22682 1.17431 0.81430 0.77741 0.19393 0.85382 0.85051 0.85940 -0.05471 0.21786 0.18658 1.17429 0.81413 0.74396 0.53416 0.88505 0.94668 0.81076 0.01310 0.19158 0.23425 1.17433 0.81406 0.74975 0.54660 0.89573 0.95064 0.78266 0.02016 0.16846 0.22042 1.17444 0.81399 0.74011 0.66602 0.83632 0.85297 0.85674 -0.00600 -0.13056 0.25141 1.17443 0.81398 0.73901 0.67005 0.78845 0.90236 0.85779 0.00303 -0.12842 0.25442 1.17448 0.81431 0.79839 0.13721 0.82300 0.86126 0.79155 0.06025 0.08491 0.15923 1.17438 0.81432 0.75302 0.67566 0.77539 0.86640 0.98519 0.11127 0.13394 0.19976 0.46792 0.15686 0.50870 0.22156 0.50751 0.21353 0.47834 0.15103 0.50978 0.24237 0.51217 0.24575 0.50978 0.24237 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 O O N N N C C C C C C C C C H H H H H H H -0.018425 -0.020111 -0.284798 -0.297746 -0.469282 -0.080773 -0.378308 0.352947 0.032794 0.126589 -0.347951 -0.322810 -0.055431 -0.075104 0.295418 -0.489324 0.375223 0.269732 0.278957 0.370639 0.247842 0.242076 0.247846 0.00000 2.68942290e+00 3.39602667e-01 -7.63771197e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8358 0.8632 -0.0002 6.8901 -96.1447 -105.5485 -107.3800 0.9805 0.0027 -0.0009 6.8797 -2.5241 -4.3556 0.9805 0.0027 -0.0009 434.0228 -18.7226 0.0010 55.6509 -9.4766 0.0283 68.2909 -5.5857 -0.0022 0.0038 -7053.7539 -987.6800 -115.1364 198.2391 0.0413 44.1456 0.0629 -0.1284 0.0833 -1493.4106 -1344.0575 -195.7200 0.0327 -0.0426 29.4978 0 -1581.0169311 3.488E-9 1.333E-4 5.1148585,-1.8766021,-3.2382564,0.7290068,0.0020406,-0.0006367 C01 [X(C9H7Cl2N3O2)] 2.6894229 0.3396027 -0.0000764 @ 0.000125497 -0.000121291 0.000000040 0.000153426 0.000064028 -0.000000049 -0.000465690 0.000246146 -0.000022204 0.000128509 0.000065098 -0.000035342 -0.000435784 0.000029322 -0.000001013 0.000011845 0.000148341 -0.000000147 0.000134127 -0.000190948 -0.000020368 0.000154525 -0.000113698 -0.000002042 -0.000073805 0.000000298 0.000001407 -0.000110282 -0.000056199 -0.000005551 -0.000006126 0.000008620 0.000000131 0.000046792 -0.000033059 0.000000417 -0.000222325 0.000058530 -0.000000057 -0.000250758 0.000037791 -0.000000211 0.000547022 -0.000211378 0.000085177 0.000186666 0.000057957 -0.000003839 0.000123360 -0.000022813 0.000004609 0.000048165 0.000001852 0.000000116 0.000023714 -0.000010378 0.000000085 -0.000091538 0.000062684 -0.000001319 -0.000010353 -0.000015284 -0.000005090 -0.000003347 0.000010455 -0.000000664 -0.000013641 -0.000016071 0.000005912 253.02119999999985 AuxInfo=1/0/N:16,11,12,13,14,8,9,10,15,1,2,5,6,7,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,15.1/rA:23ClClOO1NN2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s6s8;s5s6s7;s8;s9;s1s11;s2s12s13;s3s4s7;s3;s5;s11;s12;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000269239 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H7Cl2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.02119999999985 0 1 AuxInfo=1/0/N:16,11,12,13,14,8,9,10,15,1,2,5,6,7,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,15.1/rA:23ClClOO1NN2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s6s8;s5s6s7;s8;s9;s1s11;s2s12s13;s3s4s7;s3;s5;s11;s12;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11538.inp" -scrdir="/scratch/" chk=000269239-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269239 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 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| 0.000554 0.000135 0.004699 0.001669 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.584710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1213.5630939953 190 436 190 66 66 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 0 253.02119999999985 AuxInfo=1/0/N:16,11,12,13,14,8,9,10,15,1,2,5,6,7,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,15.1/rA:23ClClOO1NN2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s6s8;s5s6s7;s8;s9;s1s11;s2s12s13;s3s4s7;s3;s5;s11;s12;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267616 0.000000 9.618974 9.849716 0.000000 7.820279 8.704483 2.355608 0.000000 5.334106 5.968118 4.284901 2.738356 0.000000 6.017278 5.324133 4.665710 4.245774 2.299383 0.000000 7.642078 7.602970 2.265470 2.353506 2.445633 2.409894 0.000000 4.062480 4.601504 5.615247 4.130279 1.402830 2.344804 3.579600 0.000000 4.623659 4.079286 5.771038 4.833290 2.255452 1.413198 3.525511 1.439677 0.000000 6.287112 6.243622 3.607545 2.904745 1.393304 1.342749 1.396800 2.238038 2.168390 0.000000 2.766762 4.140430 6.854292 5.096949 2.570880 3.678219 4.931690 1.405270 2.493395 3.628114 0.000000 4.138411 2.770718 7.134383 6.235656 3.595675 2.553916 4.872606 2.467929 1.410594 3.555187 2.897795 0.000000 1.814178 2.816888 8.010657 6.419228 3.765126 4.205502 5.937543 2.395446 2.809484 4.556090 1.409735 2.469182 0.000000 2.819075 1.815249 8.129932 6.895186 4.157191 3.775057 5.913808 2.786267 2.413100 4.528197 2.472770 1.407295 1.422394 0.000000 8.251762 8.657623 1.389395 1.262578 2.924488 3.691671 1.385967 4.287123 4.609807 2.459777 5.485052 6.009639 6.678055 6.896296 0.000000 10.533282 11.082621 1.482035 2.766491 5.274163 6.034951 3.629045 6.666349 7.030552 4.869742 7.779490 8.424870 9.037992 9.317731 2.425040 0.000000 5.752559 6.806568 4.059962 2.068582 1.024692 3.257298 2.718443 2.212330 3.266717 2.131433 3.033181 4.571768 4.379606 4.992823 2.675995 4.797020 0.000000 2.880214 4.992276 7.087332 5.073928 2.953597 4.546121 5.399211 2.201630 3.497941 4.230498 1.092752 3.990306 2.175619 3.459519 5.697938 7.832987 3.051082 0.000000 5.000347 2.901038 7.540530 6.942477 4.440226 2.878604 5.288493 3.467274 2.185593 4.106141 3.990011 1.092244 3.461453 2.181327 6.545779 8.911859 5.451979 5.082452 0.000000 8.325639 7.919693 2.385661 3.246348 3.336382 2.595595 1.022326 4.298626 3.928558 2.065962 5.693571 5.149238 6.562650 6.338306 2.086478 3.865083 3.722450 6.267172 5.361210 0.000000 10.459973 11.195492 2.130861 2.752200 5.333459 6.316800 3.984618 6.720197 7.206998 5.100658 7.745209 8.604766 9.040656 9.414528 2.719331 1.102463 4.755008 7.711055 9.156280 4.348796 0.000000 11.524068 11.897536 2.053909 3.829804 6.218021 6.713242 4.318947 7.588850 7.820651 5.653930 8.760244 9.188007 9.978382 10.165513 3.301804 1.098318 5.821764 8.870084 9.582928 4.318989 1.815344 0.000000 10.459498 11.194920 2.130868 2.752021 5.333144 6.316372 3.984416 6.719787 7.206530 5.100318 7.744793 8.604244 9.040176 9.414000 2.719351 1.102464 4.754810 7.710697 9.155737 4.348598 1.800970 1.815343 0.000000 C9H7Cl2N3O2 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 0 253.02119999999985 AuxInfo=1/0/N:16,11,12,13,14,8,9,10,15,1,2,5,6,7,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,15.1/rA:23ClClOO1NN2NC3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s5;s6s8;s5s6s7;s8;s9;s1s11;s2s12s13;s3s4s7;s3;s5;s11;s12;s7;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3138990 0.1563407 0.1398423 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= 7021 NPrTT= 35335 LenC2= 5803 LenP2D= 18923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.07D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 176 176 176 176 176 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1580.73744537127 -1580.60345861606 0.133986755213 -1580.92459398298 -0.321135366919 -1580.91016905277 0.014424930211 -1580.99622646377 -0.086057411000 -1581.01542472531 -0.019198261542 -1581.01660551747 -0.001180792158 -1581.01680055320 -0.000195035733 -1581.01681962748 -0.000019074277 -1581.01693098232 -0.000111354842 -1581.01693058749 0.000000394828 -1581.01693121506 -0.000000627566 -1581.01693132287 -0.000000107807 -1581.01693138920 -0.000000066330 -1581.01693139120 -0.000000002006 -1581.01693139150 -0.000000000302 -1581.01693139153 -0.000000000026 -1581.01693139154 -0.000000000010 -1581.01693139 18 1.575516213180e+03 -6.156578858967e+03 1.786482620401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242909. IVT= 129484 IEndB= 129484 NGot= 939524096 MDV= 774765028 LenX= 774765028 LenY= 774728487 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= 18145 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168120584. 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= 18145 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= 1.14D-14 1.39D-09 XBig12= 5.83D+02 1.86D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.14D-14 1.39D-09 XBig12= 1.26D+02 2.44D+00. 69 vectors produced by pass 2 Test12= 1.14D-14 1.39D-09 XBig12= 7.94D-01 1.87D-01. 69 vectors produced by pass 3 Test12= 1.14D-14 1.39D-09 XBig12= 2.22D-03 8.65D-03. 63 vectors produced by pass 4 Test12= 1.14D-14 1.39D-09 XBig12= 5.53D-07 7.36D-05. 18 vectors produced by pass 5 Test12= 1.14D-14 1.39D-09 XBig12= 5.55D-11 9.78D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.39D-09 XBig12= 1.08D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 359 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.935 -0.508 135.803 0.005 -0.013 59.497 454.884 -2.970 301.096 0.000 -0.035 87.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1080.400S 2018-02-28T16:20:56.000+01:00 -100.70894 -100.70555 -18.83731 -18.78746 -14.08293 -14.06918 -14.00866 -10.08726 -10.02969 -9.98018 -9.97725 -9.97435 -9.96826 -9.95188 -9.93723 -9.92847 -9.18789 -9.18449 -7.01403 -7.01065 -6.99977 -6.99929 -6.99637 -6.99589 -1.04880 -0.97581 -0.96108 -0.89654 -0.83174 -0.82858 -0.77739 -0.76223 -0.70472 -0.69112 -0.66410 -0.61041 -0.59148 -0.58295 -0.55159 -0.52745 -0.51137 -0.48518 -0.46259 -0.45624 -0.43615 -0.43052 -0.42889 -0.41618 -0.40882 -0.40690 -0.39448 -0.36402 -0.36080 -0.35160 -0.34022 -0.31390 -0.30321 -0.28594 -0.28227 -0.28163 -0.27087 -0.26125 -0.26036 -0.24604 -0.21711 -0.20563 -0.07650 -0.04496 -0.04416 -0.03394 0.01137 0.01277 0.01335 0.04953 0.06700 0.08252 0.09307 0.10719 0.12055 0.12700 0.13683 0.15370 0.15648 0.16203 0.17042 0.18312 0.19614 0.19971 0.20676 0.22501 0.23850 0.24548 0.25310 0.26498 0.26677 0.28219 0.30197 0.30820 0.31764 0.32148 0.32176 0.32715 0.35185 0.35607 0.36259 0.36533 0.37122 0.37634 0.40267 0.40403 0.40929 0.41722 0.41978 0.43709 0.47510 0.47643 0.49470 0.50081 0.51332 0.51869 0.55384 0.56214 0.59646 0.59753 0.61014 0.62448 0.63183 0.64797 0.65724 0.66966 0.68631 0.70062 0.70716 0.71820 0.72107 0.73534 0.73989 0.78387 0.78466 0.80846 0.83141 0.85232 0.85742 0.89313 0.89466 0.92845 0.95094 0.96292 0.98155 0.99894 1.02376 1.03812 1.05973 1.08383 1.09014 1.12380 1.16286 1.18719 1.22498 1.27147 1.36073 1.37172 1.43442 1.46360 1.61522 1.65908 5.85452 5.85628 5.89137 5.89632 5.92029 5.95993 8.74630 8.90397 22.25384 22.36581 22.43978 22.48361 22.50748 22.56537 22.62752 22.66996 22.75929 31.42582 31.47497 31.54550 41.47441 41.49141 217.64318 217.81660 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 O O N N N C C C C C C C C C H H H H H H H -0.018423 -0.020111 -0.284797 -0.297735 -0.469263 -0.080772 -0.378289 0.352949 0.032796 0.126579 -0.347958 -0.322810 -0.055414 -0.075128 0.295393 -0.489330 0.375219 0.269730 0.278958 0.370635 0.247845 0.242077 0.247849 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 O O N N N C C C C C C C C C -0.018423 -0.020111 -0.284797 -0.297735 -0.094044 -0.080772 -0.007654 0.352949 0.032796 0.126579 -0.078228 -0.043851 -0.055414 -0.075128 0.295393 0.248440 0.00000 2.68416256e+00 3.78898241e-01 -7.63640246e-05 2.75934934e+02 -5.08083362e-01 1.35803346e+02 4.77508934e-03 -1.34601146e-02 5.94967871e+01 -5.8552 -3.8148 -2.2826 0.0021 0.0022 0.0030 38.7203 58.5528 76.6030 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 38.7157 58.5502 76.6021 79.4551 103.6343 124.4878 165.6658 184.7668 195.3421 244.8138 255.1736 295.4442 309.8235 339.2947 390.8461 392.4485 425.8109 428.4286 526.5298 628.8621 631.4104 655.3219 676.4701 679.7086 708.4697 716.5983 735.5049 742.0448 756.6493 844.8762 853.3862 873.8624 895.7738 925.5531 977.0742 1046.8826 1082.7948 1120.3556 1153.9549 1169.8344 1186.1224 1220.8608 1233.1004 1277.0901 1370.1797 1391.6591 1409.0895 1434.1175 1448.1220 1454.1503 1464.8530 1474.8394 1563.1889 1595.2063 1625.5729 1651.3037 3010.5504 3115.0328 3157.4676 3175.5144 3186.3906 3505.5748 3558.1902 6.3676 1.2289 4.9007 6.1474 5.1566 7.4703 4.9550 27.3974 6.6359 9.0423 7.9900 7.5650 6.3188 8.0100 8.5085 9.5284 9.4143 3.0186 5.6978 6.8325 7.4656 1.4367 5.7729 11.4765 3.4478 8.6365 6.2094 2.8897 1.2661 4.1646 1.5184 1.4740 8.4614 7.2296 8.0678 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