Gaussian 09 GINC-KIMIK2075 CBGUSER 000152961 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 185.56609999999995 0 1 AuxInfo=1/0/N:11,12,8,9,13,7,4,6,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21ClO1NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s2s6;s8;s9s11;s1s10;s3;s7;s8;s9;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8455.inp" -scrdir="/scratch/" chk=000152961.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 12 13 13 13 10 5 7 14 5 6 8 9 7 10 15 11 16 12 17 13 12 18 19 20 21 1.7745 1.2517 1.3768 1.3691 1.0107 1.3965 1.423 1.409 1.3994 1.3758 1.4356 1.0814 1.3997 1.0859 1.3977 1.0848 1.5383 1.3935 1.0869 1.0871 1.0932 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 5 5 6 3 3 4 4 4 7 3 3 6 4 4 11 5 5 12 2 2 6 8 8 12 9 9 11 1 1 1 10 10 20 3 3 3 4 4 4 5 5 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 13 13 13 7 14 14 6 8 8 4 9 9 7 10 10 6 15 15 11 16 16 12 17 17 6 13 13 12 18 18 11 19 19 10 20 21 20 21 21 110.1723 124.8638 124.9639 107.0669 118.7693 134.1638 107.1114 130.2237 122.6648 107.7172 128.0985 124.1843 107.9322 119.8702 132.1976 119.2015 121.4389 119.3596 117.5433 121.4686 120.9881 121.973 118.2504 119.7766 120.7707 119.5335 119.6958 121.0504 119.3972 119.5524 112.1238 107.6267 107.7231 109.5433 109.513 110.2793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D50 7 7 14 14 5 5 14 14 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 10 10 4 4 7 7 4 4 16 16 5 5 17 17 2 2 2 6 6 6 8 8 18 18 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 4 9 4 9 6 15 6 15 3 9 3 9 7 10 7 10 11 16 11 16 12 17 12 17 3 15 3 15 2 13 2 13 12 18 12 18 11 19 11 19 1 20 21 1 20 21 9 19 9 19 -0.0294 179.9759 179.9898 -0.0049 -0.0062 -179.9858 179.9746 -0.005 0.0521 -179.9527 -179.9684 0.0268 -0.0564 179.9188 179.9686 -0.0561 -0.041 179.9972 179.9316 -0.0302 179.9933 -0.0147 -0.0007 179.9914 0.0388 -179.9851 -179.9377 0.0384 -0.018 -179.9771 179.9535 -0.0055 0.0305 -179.9819 179.9931 -0.0193 -0.0108 179.9868 179.997 -0.0054 -0.7165 -120.1343 118.8021 179.2441 59.8262 -61.2374 -0.0042 179.9982 -179.9917 0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 126 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 21 21 21 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= 24606 LenC2= 4444 LenP2D= 15418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.86D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00802 0.01617 0.01908 0.01956 0.02006 0.02031 0.02044 0.02054 0.02091 0.02107 0.02127 0.02136 0.02151 0.02159 0.02285 0.06295 0.06802 0.14005 0.16000 0.16000 0.16000 0.16000 0.16011 0.16020 0.16113 0.19436 0.22006 0.22549 0.22670 0.24405 0.24730 0.24871 0.25065 0.25841 0.26634 0.30468 0.34441 0.34670 0.35164 0.35218 0.35304 0.35442 0.35994 0.38743 0.39855 0.40180 0.41524 0.44145 0.45252 0.45874 0.45966 0.46357 0.47674 0.49957 0.50386 0.82103 RFO step: Lambda=-2.90824338D-06. 1 2 0.00104648 0.00000075 0.00000136 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 D50 3.50919 2.38855 2.66335 2.62116 1.92527 2.71270 2.76249 2.67997 2.66554 2.66259 2.77927 2.05762 2.66329 2.06507 2.66465 2.07036 2.91676 2.69483 2.07029 2.07028 2.08399 2.08420 1.91530 2.18357 2.18431 1.87011 2.08058 2.33249 1.86973 2.26981 2.14365 1.86002 2.19698 2.22618 1.90961 2.10668 2.26689 2.06554 2.08941 2.12823 2.04093 2.12909 2.11316 2.13389 2.13640 2.01289 2.12045 2.08581 2.07692 2.11522 2.08382 2.08414 1.97230 1.86091 1.86072 1.92817 1.92704 1.91206 -0.00006 3.14147 -3.14141 0.00011 0.00006 3.14151 3.14141 -0.00033 0.00003 -3.14150 3.14159 0.00006 0.00000 -3.14120 -3.14154 0.00044 -0.00001 -3.14143 3.14153 0.00011 -3.14158 0.00002 -0.00007 3.14153 -0.00004 -3.14147 3.14116 -0.00027 -0.00244 3.13763 3.13962 -0.00349 -0.00001 -3.14154 3.14140 -0.00012 0.00004 -3.14158 -3.14156 0.00000 -0.01157 -2.09477 2.07060 3.13154 1.04834 -1.06947 0.00000 -3.14157 3.14152 -0.00004 0.00060 -0.00033 -0.00024 -0.00011 -0.00016 -0.00036 -0.00005 0.00017 0.00018 -0.00046 -0.00021 0.00003 0.00005 -0.00008 -0.00009 -0.00009 -0.00006 -0.00016 -0.00009 -0.00003 -0.00018 -0.00019 0.00005 -0.00005 0.00000 -0.00008 -0.00009 0.00017 0.00002 -0.00008 0.00006 0.00011 0.00023 -0.00034 -0.00009 0.00002 0.00008 0.00004 0.00012 -0.00015 0.00002 0.00000 -0.00002 -0.00001 -0.00014 0.00015 0.00000 -0.00004 0.00004 -0.00003 -0.00002 0.00005 0.00019 -0.00017 -0.00017 0.00005 0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00144 -0.00025 0.00007 -0.00026 0.00001 -0.00014 0.00011 0.00002 -0.00014 -0.00021 0.00029 -0.00005 -0.00014 -0.00002 -0.00004 -0.00004 -0.00054 -0.00007 -0.00002 -0.00004 -0.00011 -0.00011 -0.00012 0.00004 0.00008 0.00002 0.00002 -0.00004 0.00001 -0.00006 0.00005 -0.00015 -0.00058 0.00073 0.00024 0.00005 -0.00029 -0.00005 -0.00030 0.00036 -0.00007 0.00009 -0.00001 -0.00008 0.00039 -0.00032 0.00001 0.00018 -0.00019 0.00005 0.00010 -0.00015 -0.00011 -0.00076 -0.00075 0.00055 0.00057 0.00046 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00010 -0.00010 -0.00007 -0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00065 -0.00065 -0.00001 0.00065 -0.00065 0.00000 0.00000 -0.00001 -0.00001 0.00179 -0.00028 -0.00044 -0.00007 -0.00036 -0.00071 -0.00003 0.00042 0.00051 -0.00081 -0.00060 0.00017 0.00021 -0.00021 -0.00015 -0.00022 -0.00005 -0.00027 -0.00022 -0.00004 -0.00043 -0.00047 0.00036 -0.00034 -0.00002 -0.00035 -0.00038 0.00073 0.00003 -0.00026 0.00023 0.00059 0.00111 -0.00170 -0.00063 0.00013 0.00049 0.00021 0.00084 -0.00105 0.00010 0.00001 -0.00011 0.00005 -0.00062 0.00057 0.00002 -0.00034 0.00032 -0.00018 -0.00018 0.00036 0.00064 -0.00090 -0.00089 0.00030 0.00033 0.00047 0.00006 -0.00004 0.00018 0.00008 0.00011 0.00009 0.00000 -0.00002 -0.00020 -0.00011 -0.00010 -0.00001 0.00027 0.00013 0.00015 0.00001 0.00006 -0.00003 0.00019 0.00010 0.00009 0.00008 -0.00002 -0.00003 -0.00024 -0.00021 -0.00009 -0.00006 0.00006 -0.00046 -0.00012 -0.00063 -0.00007 -0.00006 0.00002 0.00002 0.00001 0.00001 0.00002 0.00003 -0.00123 -0.00071 -0.00171 -0.00071 -0.00020 -0.00120 0.00003 0.00003 0.00003 0.00003 0.00323 -0.00052 -0.00036 -0.00033 -0.00035 -0.00085 0.00007 0.00044 0.00037 -0.00102 -0.00031 0.00012 0.00007 -0.00023 -0.00019 -0.00025 -0.00059 -0.00034 -0.00024 -0.00008 -0.00055 -0.00058 0.00024 -0.00029 0.00005 -0.00033 -0.00036 0.00069 0.00004 -0.00032 0.00028 0.00044 0.00053 -0.00096 -0.00038 0.00018 0.00020 0.00016 0.00054 -0.00070 0.00002 0.00009 -0.00012 -0.00003 -0.00023 0.00026 0.00003 -0.00016 0.00013 -0.00013 -0.00008 0.00021 0.00053 -0.00167 -0.00165 0.00084 0.00089 0.00092 0.00006 -0.00003 0.00018 0.00009 0.00011 0.00010 -0.00001 -0.00002 -0.00019 -0.00011 -0.00010 -0.00002 0.00025 0.00014 0.00015 0.00003 0.00006 -0.00001 0.00017 0.00011 0.00009 0.00007 -0.00001 -0.00003 -0.00022 -0.00021 -0.00010 -0.00009 -0.00004 -0.00055 -0.00019 -0.00069 -0.00006 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00124 -0.00005 -0.00236 -0.00073 0.00046 -0.00185 0.00003 0.00003 0.00002 0.00002 3.51242 2.38803 2.66299 2.62082 1.92492 2.71186 2.76257 2.68041 2.66590 2.66157 2.77896 2.05774 2.66336 2.06483 2.66445 2.07011 2.91617 2.69449 2.07006 2.07020 2.08344 2.08361 1.91554 2.18328 2.18436 1.86978 2.08022 2.33318 1.86977 2.26949 2.14393 1.86046 2.19751 2.22522 1.90923 2.10686 2.26709 2.06570 2.08995 2.12754 2.04096 2.12919 2.11304 2.13386 2.13617 2.01315 2.12048 2.08566 2.07705 2.11509 2.08374 2.08435 1.97283 1.85924 1.85907 1.92902 1.92794 1.91298 0.00000 3.14143 -3.14123 0.00020 0.00017 -3.14158 3.14140 -0.00035 -0.00016 3.14158 3.14148 0.00003 0.00025 -3.14106 -3.14140 0.00047 0.00004 -3.14144 -3.14149 0.00021 -3.14149 0.00009 -0.00008 3.14150 -0.00026 3.14151 3.14105 -0.00037 -0.00249 3.13708 3.13944 -0.00418 -0.00007 -3.14159 3.14141 -0.00011 0.00005 -3.14157 -3.14153 0.00003 -0.01281 -2.09482 2.06824 3.13082 1.04880 -1.07132 0.00002 -3.14154 3.14155 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000601 0.000122 0.003715 0.001047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.876823e-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 1 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 12 13 13 13 10 5 7 14 5 6 8 9 7 10 15 11 16 12 17 13 12 18 19 20 21 1.857 1.264 1.4094 1.3871 1.0188 1.4355 1.4618 1.4182 1.4105 1.409 1.4707 1.0888 1.4094 1.0928 1.4101 1.0956 1.5435 1.426 1.0956 1.0955 1.1028 1.1029 -DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 7 5 5 6 3 3 4 4 4 7 3 3 6 4 4 11 5 5 12 2 2 6 8 8 12 9 9 11 1 1 1 10 10 20 3 3 3 4 4 4 5 5 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 13 13 13 7 14 14 6 8 8 4 9 9 7 10 10 6 15 15 11 16 16 12 17 17 6 13 13 12 18 18 11 19 19 10 20 21 20 21 21 109.7387 125.1095 125.1518 107.1496 119.2086 133.6418 107.1277 130.0505 122.8218 106.5712 125.8779 127.5509 109.4128 120.7039 129.8833 118.3468 119.7145 121.9386 116.9367 121.9881 121.0752 122.263 122.4066 115.3304 121.4929 119.5082 118.9989 121.1931 119.3941 119.4127 113.0047 106.622 106.6114 110.4763 110.4114 109.5531 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 7 7 14 14 5 5 14 14 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 10 10 4 4 7 7 4 4 16 16 5 5 17 17 2 2 2 6 6 6 8 8 18 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 4 9 4 9 6 15 6 15 3 9 3 9 7 10 7 10 11 16 11 16 12 17 12 17 3 15 3 15 2 13 2 13 12 18 12 18 11 19 11 19 1 20 21 1 20 21 9 19 9 -0.0033 179.9928 -179.9895 0.0066 0.0034 -180.0049 179.9896 -0.0187 0.0019 180.0055 179.9996 0.0032 0.0001 -179.9775 -179.9971 0.0254 -0.0007 -179.9907 -180.0038 0.0062 -179.9995 0.0011 -0.004 179.9966 -0.0021 180.0072 179.9749 -0.0157 -0.1401 179.773 179.8871 -0.1998 -0.0006 -179.9968 179.9891 -0.0071 0.0025 -179.9993 -179.9981 0.0002 -0.6629 -120.0214 118.6368 179.4241 60.0657 -61.2761 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22405 0.97398 1.01141 1.08671 0.91574 1.78867 1.79622 1.80347 0.22840 0.22778 0.22748 0.74540 0.84150 0.93050 0.66443 0.79875 0.97093 1.13252 0.85916 0.97512 0.86925 1.35570 1.06318 0.95403 0.44375 0.20568 0.35388 1.15910 0.83111 0.83143 0.70605 0.99429 1.00864 1.14131 0.10279 0.15712 0.44784 1.17423 0.81377 0.75446 0.40435 0.90622 0.94137 0.81664 -0.11056 -0.07626 0.20711 1.17425 0.81388 0.76223 0.26827 0.95641 0.83769 0.83920 -0.08897 0.01440 0.20517 1.17417 0.81383 0.74876 0.38941 0.92299 0.90585 0.85812 -0.09827 -0.17585 0.24897 1.17431 0.81403 0.75438 0.54554 0.83678 0.97090 0.80882 0.09819 0.13281 0.23741 1.17436 0.81400 0.75336 0.55758 0.93864 0.93950 0.74480 0.09624 0.14967 0.21969 1.17429 0.81414 0.74620 0.52111 0.91273 0.93977 0.79797 0.07494 0.12903 0.25389 1.17453 0.81374 0.78724 0.30209 0.93035 0.86972 0.70004 0.02002 0.07022 0.16167 1.17436 0.81411 0.75384 0.51578 0.92146 0.94131 0.76702 -0.01802 0.12292 0.25137 1.17438 0.81414 0.75628 0.51081 0.94751 0.91490 0.76214 0.12805 -0.04232 0.24308 1.17426 0.81406 0.72380 0.83551 0.80638 0.89296 0.97680 0.09254 0.15945 0.25843 0.49628 0.18891 0.51649 0.21474 0.51397 0.19674 0.51957 0.24530 0.51914 0.24596 0.51954 0.24833 0.51087 0.21946 0.51068 0.21894 -3.8329 6.2317 -0.0140 7.3161 -86.7668 -69.6361 -84.8627 7.7372 -0.1004 -0.0004 -6.3449 10.7858 -4.4409 7.7372 -0.1004 -0.0004 -186.7173 42.3075 -0.3486 -56.8046 29.7867 -0.2738 -21.2428 2.9129 -0.0288 -0.0962 -3713.7978 -620.1782 -96.3719 83.8107 -2.5041 31.2176 0.2618 -1.3151 0.1016 -679.4484 -633.9084 -153.3705 -0.2463 -0.3262 8.2647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:11,12,8,9,13,7,4,6,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21ClO1NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s2s6;s8;s9s11;s1s10;s3;s7;s8;s9;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015802 0.000000 6.195916 4.664658 0.000000 5.452362 3.004398 2.288817 0.000000 6.530619 4.375306 1.409383 1.435502 0.000000 4.199282 2.396932 2.282167 1.461848 2.331355 0.000000 4.849447 3.715247 1.387056 2.301547 2.287081 1.408982 0.000000 6.018752 3.132308 3.625714 1.418180 2.461463 2.647605 3.705198 0.000000 7.869374 5.492148 2.556243 2.499065 1.410541 3.686536 3.667211 2.892589 0.000000 2.840953 1.263966 3.711394 2.611525 3.757282 1.470726 2.583441 3.306673 5.051914 0.000000 7.427685 4.526861 4.175588 2.428068 2.787890 3.855990 4.655727 1.409351 2.470788 4.692811 0.000000 8.238490 5.526742 3.767719 2.827850 2.404152 4.258278 4.643388 2.473796 1.410070 5.407067 1.426041 0.000000 1.856985 2.463947 4.366034 3.947307 4.836097 2.547116 3.002716 4.821358 6.220831 1.543485 6.184610 6.774712 0.000000 6.980131 5.656322 1.018810 3.272686 2.162410 3.261413 2.142224 4.553848 2.913402 4.648162 4.930522 4.276903 5.125688 0.000000 4.687876 4.267490 2.156808 3.372500 3.312371 2.266783 1.088845 4.758887 4.645127 3.021662 5.743924 5.700291 2.862592 2.531701 0.000000 5.546596 2.535744 4.466177 2.177564 3.453493 2.970734 4.256790 1.092785 3.985340 3.116824 2.193155 3.472743 4.654862 5.446317 5.226387 0.000000 8.721936 6.500777 2.901665 3.496861 2.197097 4.524725 4.211705 3.988171 1.095587 5.953236 3.467650 2.187098 6.996989 2.870546 5.057334 5.080926 0.000000 8.043312 5.050284 5.270165 3.423959 3.883200 4.791007 5.699197 2.169679 3.450675 5.439278 1.095552 2.179131 6.970997 6.021273 6.783182 2.527193 4.357339 0.000000 9.320968 6.563284 4.699651 3.923150 3.403582 5.352152 5.679295 3.455480 2.169086 6.494954 2.183641 1.095546 7.870196 5.069933 6.715936 4.367229 2.513333 2.495179 0.000000 2.415819 3.178667 4.300075 4.236094 4.940227 2.830146 2.956800 5.230750 6.329045 2.188472 6.535771 7.000448 1.102800 4.950990 2.616555 5.178356 7.019617 7.376059 8.085364 0.000000 2.415742 3.170685 4.315853 4.240236 4.949621 2.838125 2.974972 5.229134 6.337002 2.187729 6.535035 7.003900 1.102909 4.969301 2.641925 5.172507 7.029966 7.372734 8.088599 1.801864 0.000000 1.8416670 0.3505670 0.2950704 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= 148 148 148 148 149 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 24606 LenC2= 4429 LenP2D= 15316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.34D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 148 148 148 148 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -974.918675941986 -974.785363756617 0.133312185369 -975.057732676796 -0.272368920179 -975.059627196997 -0.001894520201 -975.109836770358 -0.050209573361 -975.137956900462 -0.028120130104 -975.138691514897 -0.000734614435 -975.138876283239 -0.000184768342 -975.138897814479 -0.000021531241 -975.138899007779 -0.000001193300 -975.138953568838 -0.000054561058 -975.138953704455 -0.000000135617 -975.138953650867 0.000000053588 -975.138953794158 -0.000000143291 -975.138953801232 -0.000000007074 -975.138953801569 -0.000000000337 -975.138953801673 -0.000000000104 -975.138953801664 0.000000000009 -975.138953801674 -0.000000000009 -975.138953802 19 9.722135944592e+02 -3.907188028726e+03 1.153170767135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50799108e+00 2.45172636e+00 -5.51971049e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.028559998 -0.017602718 0.000270132 -0.004324506 -0.024669413 -0.000063284 -0.005315787 0.027344549 0.000023583 -0.001745859 -0.030738072 0.000000156 -0.023785005 0.003926903 -0.000002789 0.025551891 -0.002962153 -0.000177066 0.000312686 0.023277997 0.000087521 0.003880047 -0.010826076 0.000046016 -0.004990435 0.005844922 0.000017080 0.014737804 -0.007640326 0.000067350 0.011182787 -0.013389269 -0.000085137 -0.016464379 0.011801104 0.000064766 -0.023047617 0.016662155 -0.000087480 -0.002869724 0.006569116 0.000011865 0.005479161 0.001356604 -0.000005018 0.006096648 -0.001304895 -0.000014780 -0.005143576 0.005511976 0.000015100 -0.001664130 -0.005320901 -0.000002790 -0.005951234 -0.000217683 0.000012601 -0.000311448 0.006273299 0.003549015 -0.000187324 0.006102880 -0.003726840 0.030738072 0.010983907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.150627718424 -975.150728379593 -0.000100661169 -975.150690106725 0.000038272868 -975.150734777166 -0.000044670441 -975.150736876977 -0.000002099810 -975.150805428452 -0.000068551476 -975.150805402214 0.000000026238 -975.150805448061 -0.000000045848 -975.150805644620 -0.000000196559 -975.150805662384 -0.000000017764 -975.150805663863 -0.000000001479 -975.150805663923 -0.000000000060 -975.150805663935 -0.000000000012 -975.150805664 13 9.713314112489e+02 -3.877702354225e+03 1.138952697917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.685845 -18.753493 -14.075066 -9.996603 -9.968767 -9.961343 -9.957389 -9.925401 -9.921614 -9.921303 -9.914662 -9.908121 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22403 0.97423 1.01158 1.08721 0.92138 1.78691 1.79696 1.80341 0.22889 0.22802 0.22774 0.71834 0.84716 0.92677 0.66995 0.84216 0.98514 1.13256 0.85912 0.97809 0.87264 1.35079 1.05057 0.95806 0.44463 0.20706 0.35545 1.15914 0.83112 0.82889 0.72960 0.98146 0.99765 1.13759 0.11942 0.16905 0.45311 1.17432 0.81383 0.75167 0.45963 0.88793 0.92835 0.80373 -0.11812 -0.07912 0.21604 1.17434 0.81394 0.76037 0.31583 0.94170 0.81745 0.83261 -0.10194 0.00254 0.21181 1.17427 0.81392 0.74363 0.45414 0.90194 0.88718 0.84769 -0.09499 -0.17419 0.26204 1.17437 0.81409 0.75419 0.54757 0.82917 0.95583 0.80213 0.09571 0.13080 0.24330 1.17438 0.81402 0.75336 0.56918 0.93491 0.93232 0.74381 0.08920 0.14253 0.22341 1.17433 0.81416 0.74651 0.53158 0.90580 0.93339 0.79331 0.06942 0.12347 0.25711 1.17459 0.81380 0.78611 0.32785 0.91599 0.86486 0.69329 0.01307 0.06124 0.16692 1.17441 0.81414 0.75366 0.53069 0.91207 0.93151 0.76092 -0.01488 0.12306 0.25473 1.17442 0.81418 0.75575 0.52690 0.93822 0.90297 0.75799 0.12741 -0.03866 0.24883 1.17439 0.81404 0.72438 0.84989 0.76848 0.88100 0.96967 0.09498 0.18244 0.24058 0.49146 0.19213 0.51345 0.22041 0.50948 0.20102 0.51427 0.25287 0.51524 0.25663 0.51548 0.25760 0.50649 0.22314 0.50628 0.22255 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N C C C C C C C C C C H H H H H H H H -0.023699 -0.208966 -0.407034 0.161744 0.231348 0.184365 -0.347151 -0.377118 -0.349096 0.182275 -0.240317 -0.208011 -0.699842 0.316410 0.266147 0.289496 0.232869 0.228129 0.226923 0.270361 0.271168 0.00000 -1.57076334e+00 2.47163769e+00 -6.82728849e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9925 6.2823 -0.0174 7.4436 -87.6690 -69.6256 -85.5784 7.7891 -0.0824 0.0118 -6.7113 11.3321 -4.6207 7.7891 -0.0824 0.0118 -200.7465 45.0874 -0.2952 -59.2057 31.5702 -0.2526 -22.2803 2.8557 -0.0031 -0.0698 -3871.5767 -641.1822 -97.9020 89.3569 -1.1091 35.8052 0.2064 -0.5716 -0.0923 -703.8510 -658.6807 -158.8323 -0.1665 -0.0782 9.7242 0 -975.1508057 6.662E-9 1.944E-4 -4.9897239,8.4251091,-3.4353852,5.7910075,-0.0612533,0.0087881 C01 [X(C10H8Cl1N1O1)] -1.5707633 2.4716377 -0.0068273 @ 0.000562360 -0.000227462 0.000006567 0.000048492 0.000336227 -0.000003537 -0.000077172 -0.000130029 -0.000005897 -0.000033670 0.000402110 0.000007975 0.000541692 -0.000105202 -0.000005781 -0.000303750 0.000127388 -0.000011738 0.000186514 -0.000390326 0.000005688 0.000074232 -0.000056683 0.000004411 -0.000252683 0.000000763 -0.000001673 -0.000112084 0.000144829 0.000012276 -0.000202049 -0.000001214 -0.000001721 0.000088083 -0.000089635 0.000001141 -0.000760102 0.000445906 -0.000029308 0.000030226 -0.000162017 0.000003131 -0.000002718 0.000045657 0.000004941 -0.000146962 -0.000023457 0.000000785 0.000045956 -0.000083570 -0.000000099 0.000075457 0.000061820 -0.000000902 0.000024825 0.000029404 0.000000355 0.000105209 -0.000159156 -0.000101956 0.000108145 -0.000165353 0.000115342 185.56609999999995 AuxInfo=1/0/N:11,12,8,9,13,7,4,6,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21ClO1NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s2s6;s8;s9s11;s1s10;s3;s7;s8;s9;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000152961 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.56609999999995 0 1 AuxInfo=1/0/N:11,12,8,9,13,7,4,6,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21ClO1NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s2s6;s8;s9s11;s1s10;s3;s7;s8;s9;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11971.inp" -scrdir="/scratch/" chk=000152961-Freq.chk nprocshared=8 mem=21GB #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 000152961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000730 0.000198 0.024157 0.006671 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.088330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.2674322670 154 356 154 50 50 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 21 21 21 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 0 185.56609999999995 AuxInfo=1/0/N:11,12,8,9,13,7,4,6,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21ClO1NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s2s6;s8;s9s11;s1s10;s3;s7;s8;s9;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015802 0.000000 6.195916 4.664658 0.000000 5.452362 3.004398 2.288816 0.000000 6.530619 4.375307 1.409383 1.435501 0.000000 4.199282 2.396932 2.282167 1.461848 2.331355 0.000000 4.849447 3.715247 1.387056 2.301547 2.287081 1.408981 0.000000 6.018752 3.132308 3.625713 1.418180 2.461462 2.647605 3.705198 0.000000 7.869374 5.492148 2.556244 2.499065 1.410541 3.686537 3.667212 2.892589 0.000000 2.840954 1.263966 3.711394 2.611525 3.757282 1.470726 2.583441 3.306673 5.051914 0.000000 7.427684 4.526861 4.175588 2.428068 2.787890 3.855990 4.655727 1.409351 2.470788 4.692811 0.000000 8.238489 5.526743 3.767719 2.827850 2.404152 4.258279 4.643388 2.473796 1.410069 5.407066 1.426042 0.000000 1.856984 2.463948 4.366035 3.947307 4.836097 2.547116 3.002716 4.821358 6.220832 1.543486 6.184610 6.774713 0.000000 6.980131 5.656322 1.018810 3.272686 2.162410 3.261413 2.142224 4.553848 2.913402 4.648162 4.930522 4.276903 5.125688 0.000000 4.687876 4.267489 2.156808 3.372500 3.312371 2.266782 1.088845 4.758887 4.645127 3.021662 5.743923 5.700291 2.862591 2.531701 0.000000 5.546596 2.535744 4.466177 2.177564 3.453493 2.970735 4.256790 1.092785 3.985340 3.116824 2.193154 3.472743 4.654863 5.446317 5.226387 0.000000 8.721936 6.500778 2.901665 3.496861 2.197097 4.524725 4.211706 3.988171 1.095587 5.953236 3.467650 2.187098 6.996990 2.870547 5.057334 5.080926 0.000000 8.043312 5.050285 5.270164 3.423959 3.883199 4.791008 5.699197 2.169680 3.450674 5.439278 1.095551 2.179131 6.970997 6.021273 6.783182 2.527193 4.357338 0.000000 9.320968 6.563285 4.699651 3.923150 3.403582 5.352153 5.679296 3.455481 2.169086 6.494954 2.183642 1.095546 7.870197 5.069933 6.715936 4.367229 2.513332 2.495179 0.000000 2.415819 3.178667 4.300075 4.236094 4.940227 2.830145 2.956799 5.230750 6.329045 2.188472 6.535771 7.000447 1.102800 4.950990 2.616554 5.178356 7.019617 7.376059 8.085364 0.000000 2.415742 3.170685 4.315853 4.240237 4.949621 2.838125 2.974972 5.229134 6.337003 2.187729 6.535035 7.003900 1.102909 4.969301 2.641925 5.172508 7.029966 7.372734 8.088600 1.801863 0.000000 C10H8ClNO 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 0 185.56609999999995 AuxInfo=1/0/N:11,12,8,9,13,7,4,6,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:21ClO1NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s2s6;s8;s9s11;s1s10;s3;s7;s8;s9;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8416670 0.3505670 0.2950704 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= 24606 LenC2= 4429 LenP2D= 15316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.34D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 148 148 148 148 148 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -974.941704101529 -974.733951866199 0.207752235330 -975.074101509770 -0.340149643571 -975.114509127258 -0.040407617488 -975.147389643025 -0.032880515767 -975.150187129926 -0.002797486901 -975.150700726256 -0.000513596329 -975.150748056494 -0.000047330239 -975.150755781139 -0.000007724645 -975.150839831587 -0.000084050448 -975.150839405877 0.000000425710 -975.150840003534 -0.000000597657 -975.150840042741 -0.000000039207 -975.150840089460 -0.000000046719 -975.150840093265 -0.000000003805 -975.150840093470 -0.000000000205 -975.150840093492 -0.000000000023 -975.150840093483 0.000000000010 -975.150840093 18 9.713312436474e+02 -3.877702025456e+03 1.138952509448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182088. IVT= 92148 IEndB= 92148 NGot= 2818572288 MDV= 2747252061 LenX= 2747252061 LenY= 2747227904 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096347. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.88D-15 1.52D-09 XBig12= 4.15D+02 1.08D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.88D-15 1.52D-09 XBig12= 1.34D+02 2.10D+00. 63 vectors produced by pass 2 Test12= 7.88D-15 1.52D-09 XBig12= 7.21D-01 1.46D-01. 63 vectors produced by pass 3 Test12= 7.88D-15 1.52D-09 XBig12= 3.72D-04 2.48D-03. 53 vectors produced by pass 4 Test12= 7.88D-15 1.52D-09 XBig12= 7.13D-08 3.08D-05. 13 vectors produced by pass 5 Test12= 7.88D-15 1.52D-09 XBig12= 1.15D-11 4.35D-07. 2 vectors produced by pass 6 Test12= 7.88D-15 1.52D-09 XBig12= 1.92D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 320 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.327 -0.936 137.196 -0.004 0.020 52.473 333.685 23.006 341.340 0.001 0.009 78.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT606.100S Fri Sep 1 14:10:14 2017 -100.68585 -18.75349 -14.07507 -9.99660 -9.96876 -9.96134 -9.95740 -9.92540 -9.92162 -9.92131 -9.91467 -9.90813 -9.90744 -9.16446 -6.99087 -6.97611 -6.97609 -0.94956 -0.92594 -0.77833 -0.77209 -0.74116 -0.68517 -0.67877 -0.64699 -0.58651 -0.58060 -0.54729 -0.50505 -0.48313 -0.45634 -0.43660 -0.43422 -0.43001 -0.39782 -0.39726 -0.39253 -0.38183 -0.36050 -0.34920 -0.33028 -0.32504 -0.31198 -0.31079 -0.26072 -0.24899 -0.24862 -0.22031 -0.20564 -0.20541 -0.09059 -0.04969 -0.02552 -0.02252 0.02730 0.03699 0.07762 0.09264 0.09782 0.11086 0.12441 0.13438 0.14014 0.14617 0.15922 0.16972 0.17539 0.20056 0.20137 0.20835 0.24076 0.25248 0.25360 0.26940 0.27209 0.27500 0.29775 0.30006 0.31164 0.33022 0.34041 0.34212 0.34357 0.34442 0.36072 0.36644 0.37752 0.38501 0.39148 0.40815 0.40836 0.41558 0.43726 0.45257 0.46212 0.48160 0.48230 0.50663 0.52060 0.54909 0.55958 0.57430 0.58219 0.59961 0.61793 0.63717 0.67226 0.68276 0.69888 0.70903 0.72829 0.78945 0.79526 0.80508 0.80991 0.83272 0.87562 0.89963 0.90960 0.93459 0.95954 0.97817 0.99080 1.03407 1.06343 1.06411 1.08585 1.13589 1.14458 1.17624 1.19063 1.22445 1.24328 1.31380 1.43406 1.45741 1.67212 5.90365 5.91695 5.92630 8.71864 22.26812 22.47738 22.54726 22.56396 22.56714 22.58469 22.64527 22.67258 22.72769 22.78059 31.46938 41.54595 217.60120 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 Cl O N C C C C C C C C C C H H H H H H H H -0.023708 -0.208984 -0.407069 0.161669 0.231316 0.184386 -0.347124 -0.377091 -0.349072 0.182278 -0.240318 -0.207982 -0.699816 0.316413 0.266138 0.289514 0.232878 0.228137 0.226920 0.270354 0.271161 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O N C C C C C C C C C C -0.023708 -0.208984 -0.090656 0.161669 0.231316 0.184386 -0.080986 -0.087577 -0.116194 0.182278 -0.012180 0.018938 -0.158302 0.00000 1.65404970e+00 2.41672341e+00 6.73928014e-03 1.88327263e+02 -9.35974384e-01 1.37196140e+02 -3.53015560e-03 2.03016309e-02 5.24734351e+01 -25.2373 -0.0032 -0.0029 -0.0020 4.0457 5.4757 14.7926 49.9516 95.6411 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 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