Gaussian 09 GINC-KIMIK2028 CBGUSER 000282542 EM64L-G09RevD.01 30-Mar-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 203.5614999999999 0 1 AuxInfo=1/0/N:12,9,8,13,11,7,6,10,14,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:19ClOO1N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4;s5s6;s6;s7;s4;s1s8;s9s11;s5s10;s2s3s10;s8;s9;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28300.inp" -scrdir="/scratch/" chk=000282542.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 000282542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 13 11 14 19 14 6 10 7 13 7 8 9 11 15 12 16 13 14 12 17 18 1.7199 1.3618 1.0027 1.2112 1.3872 1.3285 1.39 1.3256 1.4323 1.4319 1.4335 1.3709 1.0939 1.3701 1.0937 1.452 1.4962 1.4291 1.0931 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 7 4 4 7 5 5 6 6 6 11 7 7 12 4 4 13 1 1 8 9 9 11 5 5 10 2 2 3 2 4 5 6 6 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 19 10 13 7 8 8 6 9 9 11 15 15 12 16 16 13 14 14 8 12 12 11 17 17 10 18 18 3 10 10 111.7373 117.1447 117.7401 120.7752 119.4137 119.8111 120.6894 119.6405 119.6702 118.1957 118.9803 122.824 119.6824 118.2309 122.0867 122.3636 120.4409 117.1955 119.6908 117.546 122.7632 119.8774 121.2344 118.8882 121.287 118.9041 119.8089 120.9928 113.2838 125.7234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 10 10 6 6 13 13 7 7 4 4 8 8 4 4 7 7 5 5 6 6 6 6 15 15 7 7 16 16 4 4 14 14 4 4 13 13 1 1 8 8 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 6 6 10 10 7 7 13 13 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 3 10 7 8 13 14 6 9 10 18 5 9 5 9 11 15 11 15 12 16 12 16 1 12 1 12 11 17 11 17 5 18 5 18 2 3 2 3 9 17 9 17 0.001 -179.9967 0.0004 -179.9986 0.0019 -179.9978 0.0004 179.9985 0.002 179.9972 -0.0017 -179.9998 179.9974 -0.0008 -179.9991 -0.0014 0.0018 179.9996 -179.9997 0.0028 -0.0015 -179.9991 179.9971 -0.0006 -0.0006 -179.9983 0.0027 -179.9977 -179.9998 -0.0003 -0.0033 -179.9985 179.9964 0.0012 0.0394 -179.9581 -179.9604 0.0421 -179.9994 0.001 -0.0017 179.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 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 19 19 19 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= 4851 NPrTT= 25061 LenC2= 4339 LenP2D= 15052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.11D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00816 0.01277 0.01464 0.01630 0.01684 0.01701 0.01797 0.01926 0.01936 0.01944 0.02083 0.02095 0.02168 0.02198 0.02273 0.02324 0.14322 0.16000 0.16001 0.16034 0.16325 0.18064 0.22571 0.23577 0.24214 0.24770 0.25000 0.25000 0.25050 0.25115 0.25905 0.30019 0.33330 0.33553 0.34390 0.34407 0.34494 0.35814 0.38097 0.38800 0.40495 0.41843 0.45878 0.46954 0.47501 0.48807 0.50750 0.52667 0.57261 0.58776 0.95932 RFO step: Lambda=-3.33691359D-06. 1 2 3 0.00135221 0.00000331 0.00000000 0.00000270 0.00000163 0.00000163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 3.43229 2.62285 1.88251 2.37494 2.62085 2.54915 2.63007 2.54213 2.74414 2.70089 2.69802 2.63053 2.06513 2.63951 2.06685 2.72817 2.83467 2.70128 2.06702 2.06677 1.89632 2.02803 2.03122 2.11627 2.07254 2.09438 2.11448 2.08608 2.08262 2.06762 2.07285 2.14271 2.09762 2.06515 2.12041 2.14120 2.09308 2.04891 2.08713 2.05796 2.13810 2.08603 2.11073 2.08642 2.13518 2.06137 2.08663 2.14578 1.98289 2.15451 0.00083 3.14077 0.00004 -3.14157 -0.00004 3.14149 0.00000 3.14159 0.00000 -3.14155 -0.00002 3.14157 3.14159 0.00000 -3.14157 0.00002 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 0.00002 3.14157 -3.14152 0.00003 0.00101 3.14093 -3.14064 -0.00071 -3.14159 0.00001 0.00000 -3.14159 0.00004 -0.00032 0.00020 -0.00080 -0.00027 0.00007 -0.00038 -0.00029 -0.00003 0.00030 0.00009 -0.00039 -0.00006 -0.00015 0.00002 0.00005 -0.00003 0.00004 -0.00009 0.00002 0.00032 0.00007 0.00008 0.00001 0.00010 -0.00011 -0.00001 -0.00012 0.00013 -0.00016 0.00013 0.00003 -0.00007 0.00001 0.00006 -0.00022 -0.00007 0.00029 -0.00023 -0.00009 0.00033 -0.00012 0.00001 0.00011 0.00008 -0.00011 0.00004 -0.00030 0.00025 0.00006 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 0.00005 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00052 -0.00006 0.00002 0.00012 -0.00001 0.00015 0.00002 0.00010 0.00010 0.00005 -0.00004 -0.00009 -0.00003 0.00006 0.00000 -0.00020 -0.00027 -0.00021 -0.00004 0.00003 -0.00029 -0.00004 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00014 0.00011 0.00003 0.00006 0.00007 -0.00013 0.00007 -0.00015 0.00007 -0.00022 -0.00007 0.00030 -0.00018 -0.00002 0.00020 -0.00002 -0.00004 0.00005 -0.00016 0.00010 0.00006 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00032 -0.00058 0.00039 -0.00075 -0.00054 0.00018 -0.00084 -0.00048 -0.00003 0.00080 0.00025 -0.00073 -0.00019 -0.00024 0.00006 0.00012 -0.00010 0.00013 -0.00027 0.00005 0.00191 0.00042 0.00020 0.00000 0.00037 -0.00037 -0.00014 -0.00051 0.00065 -0.00069 0.00067 0.00001 -0.00027 -0.00006 0.00033 -0.00083 -0.00033 0.00116 -0.00091 -0.00034 0.00125 -0.00057 -0.00002 0.00059 0.00035 -0.00065 0.00030 -0.00105 0.00091 0.00015 -0.00371 0.00390 -0.00017 -0.00008 0.00018 0.00041 -0.00001 -0.00004 0.00002 -0.00021 0.00009 0.00012 0.00000 0.00002 -0.00011 -0.00009 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00011 0.00012 -0.00034 -0.00011 -0.00364 0.00401 -0.00342 0.00423 -0.00001 -0.00001 0.00000 0.00000 0.00084 -0.00063 0.00041 -0.00062 -0.00055 0.00033 -0.00082 -0.00037 0.00007 0.00085 0.00021 -0.00081 -0.00022 -0.00018 0.00006 -0.00008 -0.00038 -0.00008 -0.00031 0.00008 0.00162 0.00037 0.00020 -0.00001 0.00041 -0.00041 -0.00015 -0.00050 0.00065 -0.00083 0.00078 0.00005 -0.00022 0.00002 0.00020 -0.00075 -0.00048 0.00123 -0.00113 -0.00042 0.00155 -0.00075 -0.00004 0.00079 0.00033 -0.00069 0.00035 -0.00122 0.00100 0.00020 -0.00367 0.00386 -0.00017 -0.00008 0.00018 0.00041 -0.00001 -0.00004 0.00002 -0.00020 0.00009 0.00012 0.00000 0.00002 -0.00011 -0.00009 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00011 0.00012 -0.00033 -0.00011 -0.00362 0.00396 -0.00340 0.00418 -0.00001 -0.00001 0.00000 0.00000 3.43313 2.62222 1.88291 2.37431 2.62030 2.54948 2.62925 2.54175 2.74421 2.70173 2.69823 2.62972 2.06491 2.63933 2.06691 2.72810 2.83429 2.70120 2.06671 2.06684 1.89794 2.02840 2.03142 2.11626 2.07295 2.09397 2.11432 2.08559 2.08327 2.06679 2.07363 2.14276 2.09740 2.06517 2.12061 2.14044 2.09260 2.05014 2.08600 2.05754 2.13965 2.08528 2.11069 2.08721 2.13551 2.06069 2.08698 2.14456 1.98390 2.15471 -0.00284 -3.13856 -0.00012 3.14154 0.00013 -3.14128 -0.00002 3.14155 0.00002 3.14143 0.00007 -3.14150 3.14159 0.00002 3.14151 -0.00007 -0.00001 -3.14159 -3.14159 0.00001 -0.00002 3.14158 -3.14158 0.00000 0.00000 3.14158 0.00001 -3.14158 -3.14159 0.00000 -0.00009 -3.14150 3.14133 -0.00007 -0.00261 -3.13829 3.13915 0.00347 3.14158 -0.00001 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000800 0.000152 0.006880 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.253707e-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 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 13 11 14 19 14 6 10 7 13 7 8 9 11 15 12 16 13 14 12 17 18 1.8163 1.388 0.9962 1.2568 1.3869 1.349 1.3918 1.3452 1.4521 1.4292 1.4277 1.392 1.0928 1.3968 1.0937 1.4437 1.5 1.4295 1.0938 1.0937 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 14 6 7 4 4 7 5 5 6 6 6 11 7 7 12 4 4 13 1 1 8 9 9 11 5 5 10 2 2 3 2 4 5 6 6 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 19 10 13 7 8 8 6 9 9 11 15 15 12 16 16 13 14 14 8 12 12 11 17 17 10 18 18 3 10 10 108.6509 116.1978 116.3803 121.2532 118.7478 119.999 121.1505 119.5239 119.3256 118.4659 118.7656 122.7685 120.1848 118.3246 121.4906 122.6815 119.9247 117.3937 119.5837 117.9124 122.5039 119.5207 120.936 119.5433 122.3367 118.108 119.5553 122.9441 113.6115 123.4444 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 19 19 10 10 6 6 13 13 7 7 4 4 8 8 4 4 7 7 5 5 6 6 6 6 15 15 7 7 16 16 4 4 14 14 4 4 13 13 1 1 8 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 14 14 6 6 10 10 7 7 13 13 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 3 10 7 8 13 14 6 9 10 18 5 9 5 9 11 15 11 15 12 16 12 16 1 12 1 12 11 17 11 17 5 18 5 18 2 3 2 3 9 17 9 0.0476 -180.0473 0.0026 180.0014 -0.0026 -180.0058 -0.0002 179.9999 0.0002 180.0027 -0.0013 -180.0014 179.9999 -0.0002 180.0014 0.0009 0.0003 -180.0002 -180.0 -0.0001 0.0001 180.0 -180.0004 -0.0002 0.0001 180.0003 0.0 -180.0001 -179.9999 0.0001 0.0012 -180.0013 180.0043 0.0019 0.0577 -180.0378 180.0547 -0.0408 180.0003 0.0003 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 AuxInfo=1/0/N:12,9,8,13,11,7,6,10,14,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:19ClOO1N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4;s5s6;s6;s7;s4;s1s8;s9s11;s5s10;s2s3s10;s8;s9;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.568650 0.000000 8.669852 2.240552 0.000000 5.111829 2.709660 3.578520 0.000000 5.900801 4.807884 4.208507 2.851517 0.000000 4.000216 4.096727 4.728445 1.387226 2.452711 0.000000 4.510937 4.971380 4.983480 2.451332 1.390029 1.432263 0.000000 2.678231 4.971967 5.995028 2.434275 3.753052 1.431877 2.478054 0.000000 3.976225 6.367683 6.395847 3.751416 2.440916 2.477701 1.433513 2.853710 0.000000 6.287412 2.388275 2.412884 1.328525 2.421640 2.317551 2.726629 3.629590 4.159498 0.000000 1.719881 6.299241 7.133016 3.669116 4.181868 2.405086 2.791843 1.370867 2.422851 4.722627 0.000000 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0.75775 0.15220 -0.07652 0.22062 1.17441 0.81408 0.77179 0.52625 0.92875 0.92326 0.73464 0.14876 0.16795 0.19415 1.17453 0.81385 0.81055 0.19182 0.93262 0.81311 0.74376 0.14392 0.08505 0.15816 0.50591 0.20168 0.50938 0.21903 0.51103 0.22412 0.50624 0.21315 0.46704 0.14458 -1.2653 -0.2264 -0.0010 1.2854 -82.0912 -86.0098 -86.6982 -11.2919 -0.0049 -0.0021 2.8419 -1.0768 -1.7651 -11.2919 -0.0049 -0.0021 82.7444 20.3507 -0.0269 37.7931 -12.5021 -0.0448 37.5302 9.6280 -0.0076 -0.0024 -3903.0974 -905.8974 -87.6748 -433.4621 -0.1705 -163.7189 0.0208 -0.0352 0.0293 -666.2707 -675.1591 -174.1481 -0.0132 -0.0074 -38.2155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 AuxInfo=1/0/N:12,9,8,13,11,7,6,10,14,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:19ClOO1N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4;s5s6;s6;s7;s4;s1s8;s9s11;s5s10;s2s3s10;s8;s9;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.668527 0.000000 8.801649 2.324449 0.000000 5.202240 2.730833 3.623579 0.000000 6.026274 4.859344 4.211645 2.891637 0.000000 4.106489 4.117380 4.752446 1.386893 2.477226 0.000000 4.634726 5.007837 4.991853 2.474255 1.391772 1.452135 0.000000 2.780836 4.984285 6.023419 2.423415 3.772582 1.429248 2.495365 0.000000 4.094325 6.395570 6.397314 3.761540 2.435950 2.485551 1.427731 2.866010 0.000000 6.396756 2.417508 2.430545 1.348952 2.443671 2.322713 2.735990 3.632715 4.162773 0.000000 1.816292 6.335396 7.176614 3.683522 4.210725 2.424260 2.818983 1.392018 2.441706 4.746933 0.000000 2.788016 6.959191 7.358879 4.228649 3.711854 2.841834 2.448411 2.473774 1.396768 4.982657 1.429456 0.000000 6.749600 3.730974 2.866420 2.450927 1.345236 2.740927 2.326044 4.169638 3.639065 1.443687 4.962701 4.774441 0.000000 7.669588 1.387951 1.256763 2.467524 3.772964 3.716988 4.233207 4.890797 5.660766 1.500042 6.117402 6.462358 2.515383 0.000000 2.954979 4.779768 6.211834 2.634838 4.649746 2.177216 3.478142 1.092818 3.958684 3.974726 2.186018 3.476314 4.810633 4.994427 0.000000 4.965907 7.152103 6.838632 4.640223 2.644196 3.468720 2.171743 3.959583 1.093730 4.804204 3.446623 2.177891 3.979554 6.265889 5.052142 0.000000 2.893772 8.052568 8.412656 5.321842 4.604696 3.935205 3.447477 3.449509 2.172152 6.057436 2.186715 1.093821 5.758190 7.543788 4.364940 2.530405 0.000000 7.830702 4.068534 2.536088 3.421567 2.095742 3.833860 3.322031 5.262872 4.526411 2.199555 6.034772 5.752879 1.093685 2.700273 5.880758 4.676640 6.687679 0.000000 8.640301 0.996179 2.392551 3.721387 5.674966 5.106425 5.942341 5.974680 7.345821 3.270854 7.330105 7.947373 4.457795 1.950161 5.728987 8.062956 9.041103 4.600310 0.000000 1.5080226 0.3014969 0.2512624 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= 152 152 152 152 152 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 4851 NPrTT= 25061 LenC2= 4330 LenP2D= 14979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.61D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1064.89708790648 -1064.86739499929 0.029692907184 -1065.03298501779 -0.165590018499 -1064.99355747048 0.039427547311 -1065.10329608453 -0.109738614054 -1065.11073635446 -0.007440269923 -1065.11179975116 -0.001063396704 -1065.11199517102 -0.000195419859 -1065.11201393107 -0.000018760049 -1065.11201588738 -0.000001956310 -1065.11213175397 -0.000115866593 -1065.11213175591 -0.000000001936 -1065.11213179558 -0.000000039672 -1065.11213197289 -0.000000177316 -1065.11213197892 -0.000000006029 -1065.11213197922 -0.000000000296 -1065.11213197929 -0.000000000070 -1065.11213197930 -0.000000000008 -1065.11213197928 0.000000000017 -1065.11213198 19 1.061714152014e+03 -4.272434591719e+03 1.262291324920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 939524096 MDV= 860533080 LenX= 860533080 LenY= 860507675 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.97788883e-01 -8.90899054e-02 -4.08855959e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.037535315 -0.026780456 0.000002772 -0.002413816 -0.031334767 -0.000019306 0.051895186 0.048886650 0.000034134 -0.011355960 -0.012782761 -0.000002299 -0.013612359 0.012726714 -0.000002377 0.000103529 -0.009392750 0.000006462 -0.000965661 0.010129754 0.000003055 0.021693508 -0.004196175 -0.000000424 0.019090298 0.012730094 -0.000005785 0.008792321 0.016043903 -0.000004907 0.011651739 0.023239880 -0.000005621 -0.014132603 -0.007324818 0.000002512 0.015822454 -0.008385803 -0.000004219 -0.038799189 -0.027674235 -0.000011016 0.000299727 0.000789732 0.000000569 0.000476684 0.000028238 0.000000849 -0.000659003 0.000269852 0.000000583 -0.004202309 -0.003016476 0.000003809 -0.006149232 0.006043425 0.000001211 0.051895186 0.015672818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1065.12207536274 -1065.12212271603 -0.000047353284 -1065.12210205263 0.000020663399 -1065.12213811998 -0.000036067349 -1065.12214071416 -0.000002594185 -1065.12214080892 -0.000000094757 -1065.12214084930 -0.000000040375 -1065.12214085105 -0.000000001751 -1065.12214085143 -0.000000000380 -1065.12214085148 -0.000000000053 -1065.12214085147 0.000000000005 -1065.12214085 11 1.061131520480e+03 -4.251619315973e+03 1.252215224683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 939524096 MDV= 860533080 LenX= 860533080 LenY= 860507675 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.724783 -18.826767 -18.785060 -14.046117 -14.041598 -10.058539 -9.998249 -9.988339 -9.983139 -9.980270 -9.971659 -9.953689 -9.946420 -9.945855 -9.203764 -7.029647 -7.015855 -7.015239 -1.036234 -0.954474 -0.932341 -0.866530 -0.834602 -0.784566 -0.731619 -0.708523 -0.660422 -0.620926 -0.585355 -0.582471 -0.525385 -0.500081 -0.487782 -0.451032 -0.446855 -0.432357 -0.426316 -0.423961 -0.412357 -0.403440 -0.368534 -0.361883 -0.360368 -0.349473 -0.332892 -0.306475 -0.290705 -0.289357 -0.273096 -0.262610 -0.256316 -0.244692 -0.220249 -0.140120 -0.103355 -0.062833 -0.046408 -0.034512 0.023988 0.027407 0.090364 0.092218 0.109309 0.119321 0.129249 0.131930 0.140319 0.149446 0.174655 0.192772 0.212273 0.214353 0.230665 0.248527 0.252665 0.260227 0.278746 0.284362 0.297492 0.302246 0.303275 0.306426 0.316751 0.332379 0.336759 0.337800 0.350786 0.352788 0.371391 0.392524 0.395686 0.396176 0.413976 0.420552 0.430786 0.434864 0.462813 0.474046 0.484913 0.490822 0.512529 0.528983 0.544216 0.575828 0.583308 0.587378 0.613821 0.624745 0.643245 0.651962 0.666179 0.673507 0.695487 0.696843 0.705117 0.755996 0.769835 0.785356 0.789683 0.823163 0.843002 0.873552 0.907122 0.932416 0.935947 0.954580 0.983623 0.989404 1.044703 1.090765 1.104230 1.152268 1.165672 1.246865 1.277162 1.405152 1.423573 1.487453 1.576489 1.706540 5.853855 5.887674 5.888461 8.792511 22.228646 22.340057 22.488383 22.508340 22.540475 22.604534 22.611589 22.650260 22.731534 31.508093 31.519860 41.450574 41.517605 217.695639 137.016864 29.115722 29.117165 22.045285 22.045799 15.956466 15.956401 15.954152 15.953784 15.953642 15.954027 15.954893 15.953149 15.954124 21.398138 20.478949 20.497536 20.497886 2.505426 2.842041 1.799038 2.096140 1.942979 2.249066 1.758681 1.968131 1.815916 1.860960 1.900013 1.538528 1.528494 1.833088 1.437438 1.771573 1.565811 1.248263 2.084286 1.478186 1.657521 1.359204 1.964634 1.441606 1.345822 2.309218 1.443321 1.760359 2.385415 2.404923 1.969442 1.444143 2.392728 1.642095 2.017288 1.864069 1.739217 1.600502 1.997288 2.712417 2.043546 1.611060 1.490884 2.114465 1.511155 1.461079 1.780440 1.813686 2.036027 1.613295 1.594555 1.755178 1.702254 1.912245 1.258074 1.576498 1.260173 1.689664 1.558839 1.454467 1.321776 2.187260 1.347163 2.128517 2.074370 1.901124 1.394952 2.205700 1.453098 1.979868 1.979017 2.054790 2.240183 1.499027 2.097307 2.541301 1.481742 2.648980 3.022979 2.076310 2.058809 1.538103 2.512549 2.881065 2.109945 2.878115 2.637884 2.443149 3.398323 2.224021 2.552384 2.215985 2.921770 2.256901 2.436926 2.629489 2.370822 2.573853 2.766464 2.581152 2.658804 2.759971 2.694203 2.568744 2.721521 2.758000 2.892257 2.830802 2.888299 2.892520 2.807144 3.302257 3.076821 2.869965 2.798738 2.829118 2.681427 3.013133 4.044777 4.056398 4.918574 5.150416 16.518003 16.522268 16.570390 34.865470 57.411789 57.418829 57.409680 57.400230 57.403831 57.384803 57.399355 57.397603 57.381965 80.067496 80.066746 105.852911 105.842002 561.929212 1.061131520480D+03 PT463.300S 2018-03-31T00:01:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97476 1.01012 1.09139 0.92736 1.78904 1.79603 1.80230 0.22824 0.22767 0.22780 0.75035 0.83960 0.91263 0.69000 0.82046 0.97150 1.13238 0.85932 0.95898 0.89025 1.12258 1.05828 1.25895 0.32179 0.27870 0.50348 1.13255 0.85914 0.97841 0.85656 1.14126 1.21564 1.01148 0.27667 0.38594 0.37491 1.15984 0.83015 0.89626 0.78445 0.93046 1.17391 0.79077 -0.13574 0.26427 0.25518 1.15985 0.83017 0.89525 0.78310 0.93489 1.16317 0.79689 -0.11999 0.27692 0.27462 1.17436 0.81394 0.76771 0.37266 0.88617 0.91424 0.78706 -0.03460 0.00666 0.22182 1.17437 0.81393 0.76907 0.37149 0.90922 0.89435 0.77937 -0.09649 0.09898 0.21585 1.17436 0.81399 0.75425 0.56254 0.89727 0.96174 0.76311 -0.02233 0.19633 0.20355 1.17440 0.81401 0.75807 0.55654 0.90700 0.95828 0.74504 0.00972 0.14683 0.21951 1.17437 0.81408 0.77136 0.40694 0.88448 0.90973 0.78962 -0.11513 0.08680 0.22862 1.17451 0.81396 0.75292 0.65050 0.83607 0.88191 0.81307 -0.03859 -0.03837 0.25357 1.17441 0.81407 0.75776 0.53367 0.96086 0.89388 0.75107 0.15217 -0.07031 0.22397 1.17442 0.81408 0.77311 0.51998 0.92760 0.92340 0.73034 0.14885 0.16521 0.19618 1.17463 0.81386 0.80880 0.23918 0.91863 0.79894 0.72779 0.13834 0.07973 0.16998 0.50560 0.19955 0.50896 0.21930 0.50979 0.22336 0.50883 0.20489 0.47230 0.13926 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N N C C C C C C C C C H H H H H -0.027074 -0.384715 -0.232569 0.050457 0.005130 0.089983 0.069859 -0.304810 -0.289396 0.049147 -0.099560 -0.191554 -0.373181 0.130134 0.294846 0.271741 0.266847 0.286280 0.388436 0.00000 -4.16709081e-01 -2.26071445e-02 -1.34950977e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0592 -0.0575 -0.0003 1.0607 -83.7985 -86.4551 -87.1853 -12.2991 -0.0007 0.0017 2.0145 -0.6421 -1.3723 -12.2991 -0.0007 0.0017 90.3675 23.7153 -0.0303 38.1807 -9.1353 -0.0287 38.6397 10.4457 -0.0171 0.0138 -4019.8069 -935.8309 -88.6450 -466.4459 -0.0986 -178.9050 0.0477 -0.0520 0.0392 -690.2574 -693.6117 -179.1455 0.0415 -0.0397 -43.9310 0 -1065.1221409 8.237E-9 2.416E-4 1.4977145,-0.4774158,-1.0202987,-9.1440888,-0.0005085,0.001278 C01 [X(C9H5Cl1N2O2)] -0.4167091 -0.0226071 -0.000135 @ -0.000007479 -0.000052836 0.000000235 0.000167096 0.000556016 0.000054596 -0.000556307 -0.000596935 0.000073573 -0.000329984 0.000178858 0.000015598 -0.000023511 -0.000309742 -0.000002031 0.000527188 0.000083753 -0.000011880 0.000254346 0.000036581 -0.000001415 -0.000630794 -0.000355127 -0.000001081 -0.000180070 0.000034756 0.000002140 0.000412416 0.000135558 0.000059091 0.000721728 0.000147981 0.000000771 -0.000226361 0.000091730 -0.000000149 -0.000462007 0.000031913 0.000006328 0.000145632 0.000080188 -0.000194066 -0.000059553 0.000051083 -0.000000437 0.000025766 0.000022789 -0.000000153 0.000101356 0.000013711 -0.000000210 -0.000023456 0.000070092 -0.000003084 0.000143995 -0.000220370 0.000002173 203.5614999999999 AuxInfo=1/0/N:12,9,8,13,11,7,6,10,14,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:19ClOO1N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4;s5s6;s6;s7;s4;s1s8;s9s11;s5s10;s2s3s10;s8;s9;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000282542 EM64L-G09RevD.01 31-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H5ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.5614999999999 0 1 AuxInfo=1/0/N:12,9,8,13,11,7,6,10,14,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:19ClOO1N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4;s5s6;s6;s7;s4;s1s8;s9s11;s5s10;s2s3s10;s8;s9;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28681.inp" -scrdir="/scratch/" chk=000282542-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 000282542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000718 0.000231 0.002536 0.000928 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.020718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 873.1503996791 158 368 158 53 53 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 AuxInfo=1/0/N:12,9,8,13,11,7,6,10,14,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:19ClOO1N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4;s5s6;s6;s7;s4;s1s8;s9s11;s5s10;s2s3s10;s8;s9;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.668527 0.000000 8.801650 2.324449 0.000000 5.202240 2.730834 3.623580 0.000000 6.026275 4.859344 4.211645 2.891637 0.000000 4.106489 4.117381 4.752446 1.386893 2.477226 0.000000 4.634726 5.007838 4.991853 2.474255 1.391772 1.452135 0.000000 2.780837 4.984285 6.023419 2.423414 3.772581 1.429248 2.495365 0.000000 4.094325 6.395571 6.397314 3.761540 2.435950 2.485550 1.427731 2.866010 0.000000 6.396756 2.417508 2.430546 1.348952 2.443670 2.322713 2.735990 3.632714 4.162772 0.000000 1.816292 6.335397 7.176614 3.683522 4.210724 2.424259 2.818983 1.392018 2.441706 4.746932 0.000000 2.788016 6.959191 7.358879 4.228649 3.711854 2.841834 2.448411 2.473774 1.396768 4.982657 1.429456 0.000000 6.749601 3.730975 2.866420 2.450927 1.345235 2.740927 2.326044 4.169639 3.639065 1.443687 4.962701 4.774441 0.000000 7.669588 1.387951 1.256763 2.467525 3.772964 3.716989 4.233207 4.890798 5.660766 1.500043 6.117402 6.462359 2.515383 0.000000 2.954980 4.779768 6.211835 2.634837 4.649746 2.177216 3.478142 1.092818 3.958684 3.974725 2.186018 3.476314 4.810633 4.994427 0.000000 4.965907 7.152104 6.838633 4.640224 2.644196 3.468720 2.171744 3.959583 1.093730 4.804204 3.446623 2.177891 3.979554 6.265890 5.052142 0.000000 2.893773 8.052568 8.412656 5.321842 4.604696 3.935205 3.447476 3.449509 2.172151 6.057435 2.186715 1.093821 5.758190 7.543788 4.364941 2.530405 0.000000 7.830703 4.068535 2.536089 3.421567 2.095742 3.833860 3.322031 5.262872 4.526410 2.199556 6.034771 5.752878 1.093685 2.700274 5.880758 4.676640 6.687679 0.000000 8.640301 0.996178 2.392551 3.721387 5.674965 5.106425 5.942341 5.974679 7.345820 3.270854 7.330104 7.947372 4.457795 1.950160 5.728986 8.062956 9.041102 4.600310 0.000000 C9H5ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 AuxInfo=1/0/N:12,9,8,13,11,7,6,10,14,1,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:19ClOO1N2N2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s4;s5s6;s6;s7;s4;s1s8;s9s11;s5s10;s2s3s10;s8;s9;s12;s13;s2;/rC:;;;;;;;;;;;;;;;;;;; 1.5080226 0.3014968 0.2512623 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= 4851 NPrTT= 25061 LenC2= 4330 LenP2D= 14979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.61D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 152 152 152 152 152 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1064.91329239963 -1064.84572330259 0.067569097041 -1065.02114890181 -0.175425599218 -1064.97099940157 0.050149500235 -1065.10153140382 -0.130532002252 -1065.11993039339 -0.018398989565 -1065.12165650456 -0.001726111173 -1065.12201782761 -0.000361323053 -1065.12205803831 -0.000040210699 -1065.12206274924 -0.000004710922 -1065.12213778797 -0.000075038736 -1065.12213726826 0.000000519709 -1065.12213797562 -0.000000707362 -1065.12213804464 -0.000000069012 -1065.12213806065 -0.000000016013 -1065.12213806153 -0.000000000884 -1065.12213806157 -0.000000000035 -1065.12213806162 -0.000000000054 -1065.12213806161 0.000000000013 -1065.12213806 19 1.061131397648e+03 -4.251618965690e+03 1.252215030302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 939524096 MDV= 860532824 LenX= 860532824 LenY= 860507419 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= 12561 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911318. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.28D-15 1.67D-09 XBig12= 7.22D+02 1.90D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.28D-15 1.67D-09 XBig12= 1.80D+02 3.00D+00. 57 vectors produced by pass 2 Test12= 9.28D-15 1.67D-09 XBig12= 1.31D+00 1.83D-01. 57 vectors produced by pass 3 Test12= 9.28D-15 1.67D-09 XBig12= 1.62D-03 6.81D-03. 56 vectors produced by pass 4 Test12= 9.28D-15 1.67D-09 XBig12= 3.81D-07 7.34D-05. 15 vectors produced by pass 5 Test12= 9.28D-15 1.67D-09 XBig12= 1.07D-10 1.43D-06. 2 vectors produced by pass 6 Test12= 9.28D-15 1.67D-09 XBig12= 2.25D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 301 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.277 -5.420 126.232 0.005 0.008 47.083 485.351 -30.405 289.566 0.011 0.031 70.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT733.600S 2018-03-31T00:05:00.000+02:00 -100.72479 -18.82676 -18.78505 -14.04612 -14.04160 -10.05854 -9.99825 -9.98834 -9.98314 -9.98027 -9.97166 -9.95369 -9.94642 -9.94586 -9.20377 -7.02966 -7.01586 -7.01525 -1.03623 -0.95447 -0.93235 -0.86653 -0.83460 -0.78457 -0.73162 -0.70853 -0.66042 -0.62093 -0.58535 -0.58247 -0.52539 -0.50008 -0.48779 -0.45103 -0.44686 -0.43236 -0.42632 -0.42396 -0.41236 -0.40344 -0.36854 -0.36188 -0.36037 -0.34947 -0.33289 -0.30648 -0.29070 -0.28935 -0.27310 -0.26261 -0.25631 -0.24469 -0.22025 -0.14012 -0.10336 -0.06283 -0.04641 -0.03452 0.02399 0.02741 0.09035 0.09222 0.10930 0.11932 0.12925 0.13193 0.14032 0.14944 0.17466 0.19277 0.21227 0.21436 0.23071 0.24852 0.25269 0.26022 0.27875 0.28436 0.29751 0.30225 0.30325 0.30641 0.31674 0.33238 0.33675 0.33776 0.35080 0.35276 0.37136 0.39250 0.39569 0.39617 0.41396 0.42053 0.43078 0.43487 0.46281 0.47405 0.48492 0.49081 0.51251 0.52898 0.54423 0.57583 0.58330 0.58737 0.61382 0.62473 0.64325 0.65195 0.66617 0.67352 0.69548 0.69680 0.70515 0.75601 0.76983 0.78536 0.78969 0.82316 0.84300 0.87357 0.90711 0.93245 0.93597 0.95459 0.98366 0.98940 1.04471 1.09077 1.10424 1.15228 1.16566 1.24687 1.27719 1.40515 1.42359 1.48744 1.57650 1.70656 5.85386 5.88767 5.88848 8.79250 22.22864 22.34006 22.48838 22.50834 22.54047 22.60453 22.61159 22.65026 22.73153 31.50809 31.51986 41.45058 41.51761 217.69563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N N C C C C C C C C C H H H H H -0.027101 -0.384705 -0.232587 0.050474 0.005154 0.090021 0.069783 -0.304796 -0.289402 0.049107 -0.099526 -0.191535 -0.373181 0.130166 0.294846 0.271740 0.266836 0.286281 0.388426 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 Cl O O N N C C C C C C C C C -0.027101 0.003721 -0.232587 0.050474 0.005154 0.090021 0.069783 -0.009950 -0.017661 0.049107 -0.099526 0.075301 -0.086900 0.130166 0.00000 4.17147202e-01 8.69312393e-03 1.33721301e-04 2.31277363e+02 -5.42009466e+00 1.26231660e+02 5.41318533e-03 7.91400896e-03 4.70829602e+01 -8.9193 -0.0028 -0.0023 -0.0022 5.7408 6.0559 44.3147 78.1650 101.4660 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 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