Gaussian 09 GINC-KIMIK2077 CBGUSER 000256439 EM64L-G09RevD.01 24-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 221.5981999999999 0 1 AuxInfo=1/0/N:15,16,11,12,10,14,13,5,7,6,9,4,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s4;s6;s5;s7;s3s10;s9s13;s11;s12s15;s10;s11;s12;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13909.inp" -scrdir="/scratch/" chk=000256439.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 12 12 12 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 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 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 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 R25 R26 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 14 15 15 16 9 8 13 23 24 5 6 9 7 11 8 10 8 12 14 13 17 15 18 16 19 14 20 16 21 22 1.7247 1.2028 1.401 1.0078 1.0079 1.4737 1.4345 1.3828 1.4331 1.3842 1.5207 1.3691 1.4945 1.3814 1.4046 1.4328 1.0893 1.4113 1.0875 1.4101 1.0907 1.4054 1.0886 1.3919 1.0911 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 13 13 23 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 1 1 4 6 6 13 5 5 15 7 7 16 3 3 10 9 9 13 11 11 16 12 12 15 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 14 14 14 15 15 15 16 16 16 23 24 24 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 4 14 14 13 17 17 15 18 18 16 19 19 10 14 14 13 20 20 16 21 21 15 22 22 118.2902 118.2679 114.0305 108.6021 133.5908 117.8071 108.4332 131.6206 119.9462 108.752 122.9468 128.3011 109.6939 121.3961 128.91 126.6238 128.8575 104.5185 121.183 117.4953 121.3211 117.8843 121.0937 121.0183 118.3976 121.9032 119.6991 118.3184 120.8471 120.8346 119.2044 120.3621 120.3382 119.6997 119.5941 120.7006 121.4934 118.7575 119.749 120.4482 119.3781 120.1737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 23 23 24 24 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 1 1 4 4 6 6 17 17 5 5 18 18 7 7 19 19 3 3 10 10 11 11 21 21 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 10 14 10 14 7 11 7 11 8 10 8 10 1 14 1 14 8 12 8 12 15 18 15 18 2 7 2 7 13 17 13 17 2 6 2 6 16 19 16 19 13 20 13 20 3 14 3 14 16 21 16 21 15 22 15 22 9 20 9 20 12 22 12 22 164.7457 -18.791 20.2083 -163.3284 -0.0853 179.8711 179.9732 -0.0705 0.1663 -179.9462 -179.8816 0.0059 -0.1593 -179.8721 179.9034 0.1906 -0.0319 179.9539 -179.9942 -0.0084 -179.9489 0.0063 0.0032 179.9584 179.6409 -0.1796 -0.2388 179.9407 0.1234 179.4337 179.9877 -0.702 -179.6873 0.1277 0.3283 -179.8567 0.013 -179.9741 179.9958 0.0086 179.7581 0.6094 -0.519 -179.6676 176.0133 -0.4508 -3.2975 -179.7617 -0.0033 179.9825 -179.9595 0.0263 -0.0128 -179.9892 179.9743 -0.002 -175.7749 3.3642 0.6481 179.7871 0.0081 179.9843 -179.9775 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6164 LenP2D= 20888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.16D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00768 0.00878 0.01460 0.01604 0.01679 0.01686 0.01720 0.01775 0.01815 0.01943 0.02022 0.02023 0.02072 0.02081 0.02103 0.02129 0.02177 0.02190 0.02198 0.02214 0.04433 0.15684 0.15995 0.16000 0.16000 0.16001 0.16003 0.16027 0.16047 0.21989 0.22616 0.23143 0.23650 0.23952 0.24563 0.24954 0.25000 0.25001 0.25009 0.25449 0.27387 0.30244 0.31962 0.34685 0.34744 0.34893 0.34952 0.35003 0.35124 0.35351 0.36033 0.38676 0.39391 0.41352 0.43072 0.43605 0.44183 0.45258 0.45848 0.46335 0.46994 0.47245 0.47762 0.49309 0.52234 0.90651 RFO step: Lambda=-8.08697726D-06. 1 2 3 0.00114434 0.00000268 0.00000000 0.00020079 0.00020078 0.00020078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.46669 2.38856 2.62815 1.91918 1.91930 2.80707 2.70714 2.64835 2.70629 2.66186 2.85221 2.63423 2.82828 2.65152 2.66496 2.70532 2.07052 2.68512 2.06498 2.67879 2.06941 2.69530 2.06848 2.67597 2.07112 2.06916 2.11443 2.10579 2.06291 1.89557 2.35943 2.02818 1.88869 2.30991 2.08458 1.89549 2.15952 2.22817 1.90655 2.13032 2.24631 2.21001 2.23470 1.83847 2.10954 2.03938 2.13426 2.07173 2.09200 2.11946 2.06889 2.11383 2.10046 2.06587 2.09475 2.12256 2.10402 2.10525 2.07391 2.09876 2.08653 2.09789 2.12307 2.07810 2.08202 2.09364 2.09893 2.09061 3.13724 -0.00436 0.00623 -3.13536 -0.00016 -3.14157 3.14091 -0.00051 0.00009 3.14137 -3.14108 0.00019 0.00031 -3.14085 3.14134 0.00019 0.00015 -3.14158 -3.14159 -0.00013 3.14149 -0.00010 0.00009 -3.14151 3.14134 0.00000 0.00009 -3.14126 -0.00009 3.14094 3.14112 -0.00104 -3.14143 -0.00009 0.00031 -3.14154 0.00008 -3.14152 3.14151 -0.00010 3.14135 0.00043 -0.00066 -3.14158 3.14121 -0.00038 0.00019 -3.14140 -0.00001 3.14156 3.14159 -0.00003 0.00001 3.14153 -3.14157 -0.00005 -3.14085 0.00007 0.00074 -3.14153 -0.00004 -3.14156 3.14158 0.00006 -0.00086 -0.00173 0.00036 0.00028 0.00025 0.00010 0.00012 0.00025 0.00012 0.00005 0.00043 -0.00015 0.00025 0.00000 0.00048 0.00015 0.00006 0.00030 -0.00001 0.00025 0.00005 -0.00032 0.00006 -0.00009 0.00002 0.00005 0.00003 0.00003 -0.00005 -0.00002 -0.00007 0.00009 0.00007 -0.00001 -0.00006 0.00005 0.00000 -0.00005 0.00005 -0.00001 -0.00003 0.00002 0.00012 -0.00014 0.00024 0.00004 -0.00028 0.00003 0.00012 -0.00016 0.00008 0.00003 -0.00010 0.00008 0.00006 -0.00014 -0.00016 0.00011 0.00005 0.00011 -0.00007 -0.00004 -0.00005 -0.00001 0.00006 -0.00005 -0.00005 0.00010 0.00004 0.00003 -0.00004 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00404 -0.00257 0.00153 0.00063 0.00053 -0.00039 0.00059 -0.00039 0.00048 -0.00053 0.00175 -0.00077 0.00065 -0.00053 0.00106 0.00050 0.00004 0.00041 0.00014 0.00051 0.00007 -0.00066 -0.00009 -0.00057 -0.00003 0.00000 -0.00101 -0.00076 -0.00223 0.00005 -0.00079 0.00074 0.00023 -0.00050 0.00028 0.00012 -0.00028 0.00016 0.00036 -0.00049 0.00014 0.00017 0.00075 -0.00072 0.00012 0.00079 -0.00091 0.00003 0.00084 -0.00086 0.00011 0.00039 -0.00050 0.00030 0.00038 -0.00068 -0.00058 0.00049 0.00009 0.00034 -0.00007 -0.00027 -0.00026 -0.00009 0.00035 0.00007 -0.00047 0.00040 -0.00053 0.00144 -0.00181 0.00016 -0.00005 0.00021 -0.00058 -0.00032 0.00010 0.00025 0.00052 0.00067 -0.00037 -0.00010 -0.00093 -0.00066 -0.00001 -0.00010 -0.00023 -0.00032 -0.00006 -0.00009 0.00022 0.00019 0.00027 -0.00010 0.00011 -0.00026 -0.00004 0.00098 0.00014 0.00116 -0.00030 0.00007 -0.00022 0.00016 0.00019 0.00010 0.00009 0.00000 0.00029 -0.00062 0.00003 -0.00089 0.00131 -0.00062 0.00028 -0.00166 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00010 0.00011 -0.00001 -0.00129 -0.00037 0.00063 0.00156 -0.00010 0.00002 -0.00010 0.00002 -0.00083 -0.00041 -0.00030 0.00015 0.00015 0.00062 -0.00021 0.00092 -0.00013 0.00037 0.00035 0.00004 0.00036 0.00026 0.00039 -0.00003 0.00013 0.00043 -0.00020 0.00020 0.00008 -0.00060 0.00027 0.00007 0.00006 0.00011 0.00003 -0.00023 0.00026 -0.00023 0.00010 0.00013 0.00017 0.00036 -0.00053 0.00023 0.00012 -0.00035 -0.00006 0.00033 -0.00027 0.00002 0.00009 -0.00012 0.00119 -0.00056 -0.00063 -0.00015 0.00053 -0.00037 0.00034 0.00003 -0.00037 0.00016 0.00034 -0.00050 -0.00036 0.00013 0.00023 0.00030 -0.00045 0.00015 -0.00001 -0.00014 0.00015 -0.00029 -0.00016 0.00045 0.00467 0.00115 -0.00161 -0.00513 0.00028 -0.00041 0.00137 0.00068 -0.00019 -0.00012 -0.00104 -0.00098 0.00020 -0.00059 0.00135 0.00056 -0.00027 0.00002 0.00032 0.00061 0.00031 0.00032 -0.00045 -0.00043 0.00003 0.00002 -0.00004 -0.00004 0.00004 -0.00048 0.00012 -0.00040 0.00015 0.00015 -0.00016 -0.00016 -0.00035 -0.00023 0.00000 0.00011 0.00001 0.00020 0.00077 0.00096 -0.00215 0.00131 -0.00162 0.00184 0.00007 0.00009 0.00005 0.00007 -0.00005 0.00022 -0.00017 0.00010 0.00174 0.00155 -0.00171 -0.00191 0.00019 -0.00008 0.00017 -0.00010 -0.00487 -0.00298 0.00124 0.00078 0.00068 0.00022 0.00037 0.00052 0.00035 -0.00016 0.00211 -0.00072 0.00102 -0.00027 0.00145 0.00047 0.00016 0.00084 -0.00005 0.00070 0.00015 -0.00126 0.00018 -0.00050 0.00003 0.00011 0.00035 0.00034 -0.00064 -0.00018 -0.00069 0.00087 0.00039 -0.00013 -0.00025 0.00036 -0.00016 -0.00019 0.00031 -0.00017 -0.00014 0.00011 0.00076 -0.00088 0.00130 0.00023 -0.00154 -0.00012 0.00136 -0.00124 0.00045 0.00042 -0.00087 0.00046 0.00072 -0.00119 -0.00094 0.00062 0.00032 0.00064 -0.00052 -0.00012 -0.00027 -0.00023 0.00049 -0.00022 -0.00063 0.00085 0.00414 0.00259 -0.00342 -0.00497 0.00023 -0.00020 0.00078 0.00035 -0.00009 0.00013 -0.00052 -0.00031 -0.00017 -0.00068 0.00041 -0.00010 -0.00028 -0.00008 0.00009 0.00029 0.00024 0.00023 -0.00023 -0.00024 0.00029 -0.00008 0.00007 -0.00031 0.00001 0.00050 0.00027 0.00076 -0.00016 0.00022 -0.00038 0.00000 -0.00015 -0.00013 0.00009 0.00012 0.00030 -0.00042 0.00080 0.00007 -0.00084 0.00068 -0.00134 0.00018 0.00005 0.00007 0.00006 0.00008 -0.00004 0.00011 -0.00006 0.00009 0.00045 0.00118 -0.00108 -0.00035 0.00009 -0.00006 0.00007 -0.00008 3.46181 2.38558 2.62939 1.91996 1.91998 2.80729 2.70751 2.64887 2.70664 2.66171 2.85432 2.63351 2.82930 2.65125 2.66642 2.70579 2.07069 2.68595 2.06492 2.67949 2.06956 2.69404 2.06866 2.67547 2.07115 2.06927 2.11478 2.10613 2.06227 1.89539 2.35874 2.02906 1.88908 2.30978 2.08433 1.89585 2.15936 2.22797 1.90686 2.13015 2.24617 2.21013 2.23546 1.83760 2.11084 2.03962 2.13273 2.07160 2.09337 2.11822 2.06934 2.11425 2.09959 2.06633 2.09548 2.12138 2.10308 2.10587 2.07423 2.09940 2.08601 2.09778 2.12280 2.07788 2.08251 2.09342 2.09831 2.09146 3.14138 -0.00177 0.00282 -3.14033 0.00007 3.14141 -3.14150 -0.00016 0.00001 3.14150 3.14158 -0.00011 0.00014 -3.14153 -3.14143 0.00009 -0.00013 3.14153 -3.14150 0.00016 -3.14145 0.00013 -0.00014 3.14144 -3.14155 -0.00008 0.00015 -3.14157 -0.00008 3.14144 3.14138 -0.00028 -3.14159 0.00013 -0.00007 -3.14154 -0.00007 3.14153 -3.14159 0.00002 -3.14153 0.00001 0.00014 -3.14151 3.14037 0.00031 -0.00115 -3.14121 0.00004 -3.14156 -3.14153 0.00005 -0.00003 -3.14155 3.14155 0.00003 -3.14040 0.00125 -0.00034 3.14131 0.00005 3.14156 -3.14154 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001725 0.000200 0.006009 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.786137e-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 R25 R26 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 10 10 11 11 12 12 13 14 15 15 16 9 8 13 23 24 5 6 9 7 11 8 10 8 12 14 13 17 15 18 16 19 14 20 16 21 22 1.8345 1.264 1.3908 1.0156 1.0156 1.4854 1.4326 1.4014 1.4321 1.4086 1.5093 1.394 1.4967 1.4031 1.4102 1.4316 1.0957 1.4209 1.0927 1.4176 1.0951 1.4263 1.0946 1.4161 1.096 1.095 -DE/DX = -0.0009|-DE/DX = -0.0017|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 13 13 23 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 1 1 4 6 6 13 5 5 15 7 7 16 3 3 10 9 9 13 11 11 16 12 12 15 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 14 14 14 15 15 15 16 16 16 23 24 24 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 4 14 14 13 17 17 15 18 18 16 19 19 10 14 14 13 20 20 16 21 21 15 22 22 121.1481 120.6531 118.1961 108.6082 135.1854 116.2064 108.214 132.3482 119.4378 108.6038 123.7315 127.6647 109.2373 122.0585 128.7043 126.6244 128.0389 105.3367 120.8676 116.8481 122.2843 118.7011 119.863 121.4358 118.5388 121.1135 120.3477 118.3656 120.0206 121.6138 120.5517 120.6219 118.8264 120.2503 119.5493 120.2004 121.6427 119.0665 119.2908 119.9567 120.2601 119.7832 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 23 23 24 24 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 1 1 4 4 6 6 17 17 5 5 18 18 7 7 19 19 3 3 10 10 11 11 21 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 13 13 13 13 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 10 14 10 14 7 11 7 11 8 10 8 10 1 14 1 14 8 12 8 12 15 18 15 18 2 7 2 7 13 17 13 17 2 6 2 6 16 19 16 19 13 20 13 20 3 14 3 14 16 21 16 21 15 22 15 22 9 20 9 20 12 22 12 179.7505 -0.2497 0.3572 -179.6431 -0.0089 180.0011 -180.0393 -0.0293 0.0054 179.987 180.0293 0.0109 0.0179 -179.9572 -180.0142 0.0107 0.0088 180.001 -179.9997 -0.0075 -180.0056 -0.006 0.0053 180.005 -180.0144 -0.0001 0.005 -179.9808 -0.0051 179.9627 179.9729 -0.0593 -179.9909 -0.0054 0.0176 -179.9969 0.0046 180.0039 -180.0049 -0.0055 -180.0137 0.0247 -0.0376 -179.9992 179.9781 -0.0217 0.0109 -179.9889 -0.0005 -180.0021 -180.0002 -0.0018 0.0004 -180.0038 180.001 -0.0031 -179.9572 0.0041 0.0425 180.0038 -0.0024 180.0017 -180.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:15,16,11,12,10,14,13,5,7,6,9,4,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s4;s6;s5;s7;s3s10;s9s13;s11;s12s15;s10;s11;s12;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.273577 0.000000 5.110777 5.468669 0.000000 2.712208 3.561770 4.219384 0.000000 3.317074 3.562170 5.664606 1.473704 0.000000 4.025408 2.437550 3.675864 1.434490 2.361838 0.000000 4.700401 2.436320 6.050939 2.358182 1.433059 2.384429 0.000000 5.103729 1.202797 5.040547 2.402687 2.393857 1.520718 1.494469 0.000000 1.724663 4.793934 3.712820 1.382763 2.625634 2.412559 3.724298 3.699831 0.000000 4.549189 3.088724 2.444335 2.463390 3.673989 1.369066 3.726282 2.601481 2.825098 0.000000 3.321514 4.813966 6.799989 2.607253 1.384237 3.722819 2.439311 3.701144 3.346692 4.992017 0.000000 5.747321 3.119796 7.418013 3.674163 2.454465 3.743445 1.381375 2.595180 4.999646 5.057067 2.843754 0.000000 3.994917 4.498503 1.401021 2.820038 4.268588 2.400453 4.729202 3.865429 2.429842 1.432821 5.405357 6.107725 0.000000 2.680363 5.187839 2.434817 2.429896 3.864168 2.782984 4.726571 4.287280 1.404644 2.462148 4.730734 6.080867 1.405356 0.000000 4.693411 5.177027 8.050902 3.833688 2.401270 4.705141 2.770802 4.249725 4.729286 6.051844 1.411306 2.432076 6.652333 6.092980 0.000000 5.731832 4.504457 8.320503 4.247340 2.796913 4.720871 2.396819 3.835946 5.402622 6.085557 2.445694 1.410131 6.950371 6.659981 1.391863 0.000000 5.638466 2.929671 2.694050 3.452360 4.502661 2.145075 4.255503 2.885984 3.914377 1.089321 5.867872 5.476933 2.201862 3.452380 6.806293 6.652187 0.000000 2.651197 5.723726 6.895942 2.943190 2.165587 4.275186 3.440768 4.559204 3.223051 5.406230 1.087467 3.930934 5.542400 4.619899 2.166827 3.422060 6.381282 0.000000 6.763738 2.975459 7.915292 4.510771 3.447432 4.283127 2.154708 2.888181 5.878925 5.485443 3.934413 1.090661 6.683412 6.844122 3.423037 2.180510 5.705957 5.021584 0.000000 2.799950 6.272010 2.683949 3.407200 4.772602 3.871575 5.748842 5.373768 2.160657 3.453833 5.466612 7.081249 2.173085 1.088619 6.866448 7.560166 4.361272 5.168025 7.885353 0.000000 5.126250 6.262973 8.955627 4.747758 3.385121 5.731998 3.861908 5.339472 5.475142 7.058935 2.159640 3.419024 7.559220 6.871910 1.091122 2.152902 7.853638 2.475060 4.322825 7.549314 0.000000 6.747607 5.250784 9.379292 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22.23010 22.44321 22.51285 22.55996 22.58942 22.60737 22.63463 22.67622 22.71212 22.71847 22.74595 22.80040 22.82205 31.47989 41.55428 217.82657 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71452 -18.76352 -14.02346 -9.99012 -9.96973 -9.96915 -9.92499 -9.92156 -9.91928 -9.91911 -9.91804 -9.91451 -9.91408 -9.91020 -9.90940 -9.90820 -9.19586 -7.02102 -7.00784 -7.00720 -0.98810 -0.86563 -0.83804 -0.80728 -0.77349 -0.72918 -0.69603 -0.68535 -0.65777 -0.61725 -0.58055 -0.55493 -0.53744 -0.51120 -0.48791 -0.47761 -0.46880 -0.43211 -0.42124 -0.41540 -0.40535 -0.40038 -0.39904 -0.38888 -0.37607 -0.36466 -0.35680 -0.33849 -0.33693 -0.32293 -0.32160 -0.31140 -0.28599 -0.27678 -0.24145 -0.23805 -0.23183 -0.20957 -0.18385 -0.11195 -0.06215 -0.03738 -0.00299 0.01650 0.01851 0.04852 0.09536 0.10480 0.11028 0.11343 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74381 1.22405 0.97447 1.00939 1.08882 0.91802 1.80266 1.78425 1.80216 0.22672 0.22825 0.22757 0.92831 0.69442 0.91394 0.92736 0.54869 0.96088 1.13244 0.85920 0.97552 0.83672 1.34602 1.10105 0.95939 0.38816 0.18432 0.33324 1.15911 0.83127 0.82174 0.77094 0.94990 0.98555 1.20538 0.18510 0.18827 0.55624 1.17422 0.81374 0.74550 0.40830 0.91357 0.91175 0.82430 -0.12750 -0.26813 0.21074 1.17433 0.81371 0.75691 0.42346 0.91132 0.93837 0.76705 -0.15099 -0.19851 0.21266 1.17434 0.81366 0.75210 0.46895 0.93375 0.90736 0.77581 -0.04495 -0.23552 0.23068 1.17429 0.81372 0.75000 0.45411 0.93190 0.90625 0.79659 -0.04085 -0.23428 0.23801 1.17453 0.81360 0.79191 0.30853 0.93565 0.88797 0.68961 0.43960 0.10087 0.16413 1.17433 0.81379 0.74119 0.72615 0.96266 0.80346 0.84047 0.08126 -0.06895 0.25575 1.17426 0.81398 0.74326 0.59687 0.92645 0.93969 0.78947 0.21823 0.21222 0.23214 1.17432 0.81400 0.75074 0.54762 0.92066 0.95748 0.76223 0.06329 0.18731 0.23653 1.17436 0.81396 0.75419 0.57195 0.93415 0.95792 0.73433 0.06841 0.20429 0.21460 1.17443 0.81405 0.76956 0.31167 0.83946 0.94366 0.77924 -0.06902 -0.25159 0.18621 1.17426 0.81408 0.74297 0.51766 0.91165 0.91687 0.82792 0.17690 0.13706 0.24901 1.17442 0.81408 0.75954 0.51380 0.93092 0.93989 0.73764 0.05053 0.06954 0.23655 1.17437 0.81413 0.75453 0.51622 0.94451 0.91590 0.76404 0.15404 -0.04291 0.24491 0.51376 0.20737 0.51557 0.21328 0.51537 0.20736 0.51350 0.23462 0.51793 0.24951 0.51848 0.24425 0.50307 0.19787 0.50216 0.19380 -2.7790 1.4324 0.8102 3.2297 -64.7898 -103.5465 -103.1463 5.6559 -4.1988 -0.6487 25.7044 -13.0523 -12.6521 5.6559 -4.1988 -0.6487 -54.4486 -34.6972 3.5168 1.4106 -32.4473 22.4372 10.1917 -25.2123 1.5906 3.3219 -2433.5238 -1836.5817 -111.7371 94.3817 -117.3828 121.8886 -2.4533 -15.8783 -2.2231 -721.9840 -648.5619 -315.5526 -16.1845 -7.2893 9.1596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:15,16,11,12,10,14,13,5,7,6,9,4,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s4;s6;s5;s7;s3s10;s9s13;s11;s12s15;s10;s11;s12;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431989 0.000000 5.214130 5.494979 0.000000 2.822675 3.609357 4.268415 0.000000 3.437149 3.613787 5.722611 1.485437 0.000000 4.126927 2.480301 3.707159 1.432555 2.369975 0.000000 4.818751 2.483747 6.091013 2.363749 1.432108 2.390190 0.000000 5.202862 1.263974 5.052946 2.389530 2.388167 1.509327 1.496662 0.000000 1.834492 4.840360 3.731918 1.401447 2.669109 2.406127 3.752650 3.693289 0.000000 4.660503 3.116417 2.451077 2.492628 3.711558 1.393976 3.753286 2.606231 2.827221 0.000000 3.449806 4.881844 6.893560 2.647578 1.408597 3.756889 2.453154 3.717541 3.428905 5.058076 0.000000 5.893436 3.154463 7.474921 3.706294 2.480491 3.767781 1.403125 2.614388 5.060022 5.098310 2.869406 0.000000 4.120152 4.531236 1.390758 2.877704 4.334593 2.430919 4.774697 3.876512 2.459612 1.431593 5.507082 6.172353 0.000000 2.773250 5.226447 2.447307 2.462534 3.912549 2.788862 4.758181 4.284694 1.410238 2.460238 4.817218 6.139692 1.426291 0.000000 4.830419 5.238869 8.143378 3.878192 2.432188 4.741887 2.791289 4.272589 4.816814 6.117383 1.420903 2.453450 6.752960 6.183030 0.000000 5.890323 4.550073 8.403335 4.296676 2.836939 4.758434 2.422429 3.861184 5.490726 6.145425 2.476966 1.417556 7.042068 6.746823 1.416062 0.000000 5.756084 2.912661 2.722694 3.473728 4.522991 2.159788 4.258592 2.872234 3.922470 1.095674 5.916178 5.485368 2.210453 3.465786 6.847625 6.679734 0.000000 2.760249 5.792511 6.993779 2.978320 2.183798 4.305224 3.454170 4.571761 3.306086 5.470798 1.092739 3.962041 5.647378 4.709871 2.186781 3.463002 6.433756 0.000000 6.904330 2.974438 7.941221 4.529266 3.467580 4.289165 2.169207 2.895226 5.921636 5.499966 3.964289 1.095083 6.718050 6.879986 3.456325 2.199118 5.682196 5.056985 0.000000 2.861644 6.315982 2.696996 3.442282 4.825780 3.883376 5.786123 5.376990 2.170131 3.457556 5.559329 7.147734 2.191598 1.094594 6.965422 7.656705 4.383298 5.266092 7.929575 0.000000 5.265634 6.328412 9.062943 4.801840 3.423065 5.776283 3.887250 5.367351 5.578088 7.133974 2.175617 3.441840 7.674181 6.978483 1.095992 2.173714 7.904370 2.505509 4.359755 7.667526 0.000000 6.908428 5.303303 9.467735 5.390181 3.931714 5.796470 3.420886 4.782879 6.581683 7.172224 3.461883 2.184658 8.115259 7.841711 2.178188 1.094953 7.642656 4.356956 2.543399 8.749114 2.496158 0.000000 5.277566 6.467511 1.015587 4.866770 6.350288 4.530870 6.876637 5.945677 4.067799 3.377573 7.412003 8.275628 2.103994 2.666754 8.728396 9.113639 3.735524 7.373448 8.811016 2.484769 9.586566 10.194714 0.000000 6.141689 5.411974 1.015650 4.870458 6.257125 4.041754 6.413915 5.204318 4.554201 2.660631 7.517869 7.751652 2.099064 3.370216 8.688590 8.800170 2.502199 7.729946 8.088447 3.709475 9.660404 9.832368 1.742898 0.000000 0.7089121 0.3986311 0.2551543 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 6146 LenP2D= 20773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.15D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1089.06175118935 -1089.09210126739 -0.030350078042 -1089.23888875117 -0.146787483781 -1088.65425810880 0.584630642369 -1089.25452207613 -0.600263967328 -1089.31800041573 -0.063478339594 -1089.31838098883 -0.000380573104 -1089.31852128355 -0.000140294720 -1089.31855034182 -0.000029058266 -1089.31855153279 -0.000001190974 -1089.31853298014 0.000018552648 -1089.31853303984 -0.000000059695 -1089.31853294045 0.000000099385 -1089.31853319041 -0.000000249960 -1089.31853320593 -0.000000015519 -1089.31853320637 -0.000000000435 -1089.31853320644 -0.000000000077 -1089.31853320646 -0.000000000015 -1089.31853320644 0.000000000020 -1089.31853321 19 1.085773221563e+03 -4.744391556210e+03 1.476470918202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09332770e+00 5.63546245e-01 3.18761521e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009616511 0.046574558 0.000253580 0.002669694 -0.087764747 0.000143185 0.006223615 0.002232080 0.006216899 0.006894859 -0.015424913 -0.000177606 -0.009999953 -0.013271959 -0.000070211 0.018739160 0.008146365 0.000629275 -0.010185134 0.006528549 -0.000120183 -0.007618212 0.083092567 -0.000014623 -0.012538200 -0.024835820 0.000530899 -0.015903808 0.000317035 0.000003776 0.006591424 0.013393590 0.000036794 0.010028983 -0.007355233 0.000047732 -0.010493717 -0.012508420 -0.004871452 -0.000545481 0.000507054 0.000073408 0.002211620 0.013371897 0.000037758 0.011049466 -0.010473123 0.000027771 -0.001070795 -0.004210515 -0.000184387 -0.001310081 0.002482478 0.000002951 0.000369648 -0.003276306 -0.000003566 -0.003135611 0.002675742 -0.000235691 0.002603529 0.002146907 0.000012981 0.004705847 -0.000042287 0.000025676 -0.007490238 0.009066999 -0.001299488 -0.001413128 -0.011372499 -0.001065480 0.087764747 0.016920631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1089.33233280222 -1089.33283125469 -0.000498452466 -1089.33282441892 0.000006835768 -1089.33283488919 -0.000010470269 -1089.33283787361 -0.000002984421 -1089.33278853166 0.000049341950 -1089.33278866650 -0.000000134841 -1089.33278846237 0.000000204137 -1089.33278872498 -0.000000262608 -1089.33278872643 -0.000000001453 -1089.33278872670 -0.000000000272 -1089.33278872673 -0.000000000032 -1089.33278872675 -0.000000000020 -1089.33278872673 0.000000000021 -1089.33278873 14 1.084926524371e+03 -4.712550276410e+03 1.461105061380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 402653184 MDV= 257682101 LenX= 257682101 LenY= 257647804 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 24 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 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 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|24 H 1S|2S 0.74383 1.22402 0.97477 1.00984 1.08910 0.92477 1.80236 1.78274 1.80237 0.22715 0.22898 0.22789 0.91973 0.66717 0.91259 0.95095 0.59141 0.98095 1.13255 0.85912 0.97932 0.86355 1.34559 1.05918 0.95364 0.40686 0.21187 0.34823 1.15902 0.83141 0.81125 0.75734 0.95128 0.98418 1.22143 0.19066 0.23441 0.55920 1.17425 0.81377 0.74546 0.43058 0.90839 0.90460 0.82256 -0.13995 -0.28707 0.21704 1.17436 0.81374 0.75540 0.44930 0.90138 0.93316 0.76465 -0.15188 -0.19755 0.21381 1.17435 0.81371 0.75119 0.47964 0.92686 0.90303 0.77988 -0.04878 -0.25007 0.23386 1.17431 0.81375 0.74882 0.47039 0.92419 0.90271 0.79589 -0.04357 -0.24396 0.24017 1.17460 0.81363 0.78967 0.35013 0.92840 0.87024 0.67725 0.45374 0.08631 0.18005 1.17449 0.81380 0.73760 0.77545 0.94894 0.75208 0.83008 0.05198 -0.05608 0.25095 1.17428 0.81401 0.74246 0.60624 0.91472 0.93809 0.78815 0.24764 0.20700 0.23449 1.17436 0.81402 0.75109 0.55996 0.91146 0.95066 0.75649 0.06501 0.19032 0.23760 1.17439 0.81398 0.75450 0.58065 0.92255 0.95581 0.72976 0.07172 0.19850 0.21618 1.17443 0.81409 0.76874 0.30650 0.84105 0.93732 0.77824 -0.07873 -0.30770 0.18688 1.17428 0.81411 0.74330 0.53274 0.90906 0.90841 0.82409 0.19847 0.13256 0.25402 1.17445 0.81411 0.75975 0.52504 0.92515 0.93131 0.73281 0.04866 0.06499 0.24081 1.17441 0.81416 0.75446 0.52972 0.93963 0.90653 0.75912 0.14752 -0.03725 0.24887 0.51048 0.21095 0.51278 0.21601 0.51265 0.20893 0.51028 0.24098 0.51539 0.25485 0.51517 0.24992 0.49418 0.18959 0.49350 0.18577 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 24 Cl O N C C C C C C C C C C C C C H H H H H H H H -0.060629 -0.159914 -0.700180 0.410369 0.343633 0.236337 0.217287 -0.324027 -0.279264 -0.667072 -0.410980 -0.418029 0.579184 -0.491040 -0.217077 -0.237161 0.278566 0.271212 0.278420 0.248738 0.229757 0.234912 0.316228 0.320731 0.00000 -1.27236775e+00 4.75310524e-01 5.94094035e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2340 1.2081 0.0151 3.4524 -60.3712 -105.6451 -103.8155 6.9977 -0.0738 -0.0120 29.5728 -15.7012 -13.8716 6.9977 -0.0738 -0.0120 -71.9107 -41.9577 0.0428 1.7512 -37.1688 0.4433 10.1014 -26.9324 0.0247 0.0686 -2361.1576 -1929.3149 -112.3024 120.2065 -2.3742 139.0875 0.0157 -0.5683 -0.0043 -737.8757 -664.3915 -330.5175 -0.3518 -0.2291 11.5874 0 -1089.3327887 4.487E-9 4.415E-4 21.9866405,-11.6734551,-10.3131854,5.202592,-0.0548955,-0.0089305 C01 [X(C13H8Cl1N1O1)] -1.2723677 0.4753105 0.0059409 @ -0.000240745 -0.000825047 -0.000002894 -0.000073155 0.001723748 -0.000008726 0.000012313 -0.000124453 0.000108707 -0.000132840 -0.000215902 0.000017607 -0.000014693 0.000080446 0.000012548 -0.000429611 0.000205831 0.000005036 0.000179661 0.000143807 -0.000026543 0.000254329 -0.002305158 0.000014321 0.000663220 0.001483782 0.000019838 0.000405348 -0.000094547 -0.000044183 -0.000316699 -0.000016731 -0.000003993 -0.000334601 -0.000119550 0.000002220 0.000237696 0.000625532 0.000034125 -0.000409076 -0.000671819 -0.000063406 0.000336246 -0.000111905 -0.000002580 0.000177800 0.000302820 0.000005523 -0.000146067 -0.000023831 0.000019481 0.000064393 0.000013447 -0.000001276 0.000106170 -0.000018527 0.000000441 -0.000025987 0.000052267 0.000007314 -0.000009177 0.000035057 0.000001154 0.000032463 -0.000081910 -0.000002533 -0.000230514 0.000166722 -0.000038801 -0.000106473 -0.000224079 -0.000053382 221.5981999999999 AuxInfo=1/0/N:15,16,11,12,10,14,13,5,7,6,9,4,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s4;s6;s5;s7;s3s10;s9s13;s11;s12s15;s10;s11;s12;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000256439 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H8ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:15,16,11,12,10,14,13,5,7,6,9,4,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s4;s6;s5;s7;s3s10;s9s13;s11;s12s15;s10;s11;s12;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6078.inp" -scrdir="/scratch/" chk=000256439-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 14 12 12 12 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 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 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 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| 0.002250 0.000432 0.006810 0.001646 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.152683e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1077.1859074596 184 428 184 59 59 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 24 24 24 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 0 221.5981999999999 AuxInfo=1/0/N:15,16,11,12,10,14,13,5,7,6,9,4,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s4;s6;s5;s7;s3s10;s9s13;s11;s12s15;s10;s11;s12;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431989 0.000000 5.214130 5.494979 0.000000 2.822676 3.609357 4.268415 0.000000 3.437150 3.613786 5.722611 1.485436 0.000000 4.126927 2.480301 3.707159 1.432555 2.369974 0.000000 4.818751 2.483747 6.091012 2.363748 1.432108 2.390189 0.000000 5.202863 1.263973 5.052946 2.389530 2.388167 1.509326 1.496663 0.000000 1.834493 4.840359 3.731918 1.401447 2.669109 2.406126 3.752649 3.693289 0.000000 4.660503 3.116417 2.451077 2.492629 3.711558 1.393976 3.753286 2.606231 2.827221 0.000000 3.449807 4.881844 6.893560 2.647578 1.408598 3.756889 2.453154 3.717542 3.428905 5.058076 0.000000 5.893437 3.154463 7.474921 3.706294 2.480491 3.767781 1.403125 2.614389 5.060022 5.098311 2.869406 0.000000 4.120152 4.531236 1.390758 2.877704 4.334592 2.430919 4.774697 3.876512 2.459611 1.431593 5.507082 6.172353 0.000000 2.773250 5.226447 2.447308 2.462534 3.912548 2.788863 4.758181 4.284694 1.410238 2.460238 4.817218 6.139692 1.426291 0.000000 4.830419 5.238869 8.143378 3.878191 2.432189 4.741886 2.791289 4.272590 4.816813 6.117383 1.420902 2.453450 6.752960 6.183029 0.000000 5.890323 4.550073 8.403335 4.296675 2.836940 4.758434 2.422429 3.861185 5.490726 6.145425 2.476965 1.417556 7.042068 6.746823 1.416062 0.000000 5.756084 2.912661 2.722693 3.473728 4.522990 2.159788 4.258592 2.872233 3.922469 1.095673 5.916178 5.485368 2.210453 3.465786 6.847625 6.679734 0.000000 2.760249 5.792511 6.993780 2.978320 2.183799 4.305224 3.454170 4.571762 3.306086 5.470799 1.092739 3.962041 5.647378 4.709871 2.186780 3.463002 6.433755 0.000000 6.904330 2.974438 7.941220 4.529265 3.467579 4.289164 2.169207 2.895226 5.921635 5.499966 3.964289 1.095083 6.718050 6.879986 3.456326 2.199119 5.682196 5.056985 0.000000 2.861645 6.315982 2.696996 3.442283 4.825780 3.883376 5.786123 5.376990 2.170132 3.457556 5.559330 7.147735 2.191598 1.094595 6.965422 7.656706 4.383298 5.266093 7.929576 0.000000 5.265634 6.328411 9.062943 4.801839 3.423066 5.776282 3.887250 5.367351 5.578087 7.133973 2.175616 3.441840 7.674180 6.978482 1.095991 2.173713 7.904369 2.505509 4.359755 7.667527 0.000000 6.908429 5.303303 9.467735 5.390181 3.931715 5.796470 3.420886 4.782880 6.581683 7.172224 3.461883 2.184658 8.115259 7.841711 2.178188 1.094953 7.642656 4.356956 2.543399 8.749115 2.496158 0.000000 5.277566 6.467511 1.015587 4.866771 6.350287 4.530871 6.876636 5.945676 4.067799 3.377573 7.412004 8.275628 2.103994 2.666755 8.728396 9.113639 3.735523 7.373448 8.811016 2.484768 9.586566 10.194714 0.000000 6.141689 5.411974 1.015649 4.870458 6.257124 4.041754 6.413914 5.204317 4.554200 2.660631 7.517869 7.751652 2.099064 3.370216 8.688589 8.800170 2.502199 7.729946 8.088446 3.709475 9.660403 9.832368 1.742897 0.000000 C13H8ClNO 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 0 221.5981999999999 AuxInfo=1/0/N:15,16,11,12,10,14,13,5,7,6,9,4,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s1s4;s6;s5;s7;s3s10;s9s13;s11;s12s15;s10;s11;s12;s14;s15;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7089121 0.3986311 0.2551543 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= 6786 NPrTT= 34812 LenC2= 6146 LenP2D= 20773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.15D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1089.09536226920 -1088.94950520604 0.145857063165 -1089.15048285649 -0.200977650450 -1089.20606074497 -0.055577888486 -1089.30953909930 -0.103478354321 -1089.32769113409 -0.018152034797 -1089.33176282107 -0.004071686974 -1089.33265718789 -0.000894366824 -1089.33273447236 -0.000077284467 -1089.33273829303 -0.000003820674 -1089.33273878254 -0.000000489507 -1089.33276132699 -0.000022544448 -1089.33276144637 -0.000000119382 -1089.33276120345 0.000000242915 -1089.33276154456 -0.000000341109 -1089.33276155396 -0.000000009401 -1089.33276155417 -0.000000000209 -1089.33276155423 -0.000000000060 -1089.33276155424 -0.000000000012 -1089.33276155425 -0.000000000004 -1089.33276155 20 1.084926797863e+03 -4.712550957455e+03 1.461105490579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021756. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.83D-15 1.33D-09 XBig12= 9.90D+02 2.08D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.83D-15 1.33D-09 XBig12= 1.64D+02 2.25D+00. 72 vectors produced by pass 2 Test12= 9.83D-15 1.33D-09 XBig12= 1.26D+00 1.72D-01. 72 vectors produced by pass 3 Test12= 9.83D-15 1.33D-09 XBig12= 1.36D-03 6.74D-03. 64 vectors produced by pass 4 Test12= 9.83D-15 1.33D-09 XBig12= 2.53D-07 6.57D-05. 17 vectors produced by pass 5 Test12= 9.83D-15 1.33D-09 XBig12= 3.69D-11 1.15D-06. 2 vectors produced by pass 6 Test12= 9.83D-15 1.33D-09 XBig12= 7.32D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 371 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.260 15.806 188.578 0.006 0.000 59.300 570.181 46.172 457.922 0.058 0.012 88.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1197.300S 2018-02-24T06:09:06.000+01:00 -100.70959 -18.76211 -14.03015 -9.99205 -9.97889 -9.97756 -9.93125 -9.92957 -9.92646 -9.92626 -9.92336 -9.92009 -9.91894 -9.91587 -9.91502 -9.91440 -9.18857 -7.01421 -7.00067 -7.00038 -0.95164 -0.86508 -0.82390 -0.79416 -0.76629 -0.72855 -0.69281 -0.68389 -0.65946 -0.61721 -0.58217 -0.55459 -0.53885 -0.51318 -0.49016 -0.47923 -0.46938 -0.43147 -0.42167 -0.41265 -0.39987 -0.39648 -0.39225 -0.38792 -0.37035 -0.35810 -0.35658 -0.33610 -0.32969 -0.32158 -0.31609 -0.31116 -0.28265 -0.27440 -0.24084 -0.23730 -0.23379 -0.20902 -0.18575 -0.11980 -0.06582 -0.04236 -0.02453 -0.00725 0.01107 0.04069 0.08835 0.10152 0.10194 0.11021 0.12135 0.12380 0.13023 0.14089 0.14777 0.15626 0.17575 0.18885 0.19884 0.20336 0.21009 0.23618 0.24953 0.24965 0.25474 0.26801 0.27203 0.27621 0.27637 0.29321 0.29371 0.31490 0.31540 0.32060 0.33285 0.34395 0.34882 0.35406 0.36606 0.36668 0.37398 0.37665 0.38319 0.38902 0.39167 0.39446 0.40960 0.41514 0.42530 0.43126 0.44971 0.45206 0.45819 0.46308 0.47308 0.50770 0.50929 0.51192 0.53970 0.54450 0.55715 0.55815 0.58079 0.59401 0.61780 0.62051 0.63573 0.66355 0.67938 0.68483 0.69166 0.71847 0.74778 0.76584 0.78073 0.80861 0.82012 0.82626 0.84735 0.85646 0.89935 0.90920 0.93980 0.95775 0.96293 0.98580 1.00529 1.01619 1.03788 1.06498 1.11707 1.12734 1.13781 1.16019 1.19677 1.20183 1.20608 1.23913 1.28475 1.32904 1.37082 1.42654 1.45707 1.70479 5.87205 5.91125 5.94832 8.85142 22.22409 22.43977 22.50429 22.54999 22.57919 22.59970 22.62659 22.66898 22.69955 22.70785 22.72904 22.78319 22.80410 31.47330 41.55096 217.75862 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 24 Cl O N C C C C C C C C C C C C C H H H H H H H H -0.060705 -0.159932 -0.700150 0.410081 0.343611 0.236569 0.217374 -0.323978 -0.279038 -0.667012 -0.410929 -0.418104 0.579125 -0.491126 -0.217091 -0.237202 0.278544 0.271176 0.278415 0.248758 0.229757 0.234917 0.316223 0.320719 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 O N C C C C C C C C C C C C C -0.060705 -0.159932 -0.063209 0.410081 0.343611 0.236569 0.217374 -0.323978 -0.279038 -0.388469 -0.139754 -0.139690 0.579125 -0.242367 0.012666 -0.002286 0.00000 -1.29907460e+00 3.96131154e-01 6.27702166e-03 2.72260380e+02 1.58056529e+01 1.88578438e+02 6.49999742e-03 1.85036132e-04 5.93003993e+01 -4.6945 -1.7184 -0.0014 -0.0006 0.0023 9.2986 59.6125 99.9807 144.5664 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 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|A|A|A 59.6063 99.9803 144.5644 145.7734 194.5807 201.3637 225.6387 260.8367 312.5609 332.8630 379.5361 390.2245 408.0302 413.9012 415.3281 476.6126 529.3226 531.2045 554.0567 601.5404 601.8972 666.0552 679.5511 724.2578 752.0352 780.8955 783.2768 827.6339 853.0751 870.0944 896.8095 917.6089 970.1789 972.7058 996.6400 1000.5219 1030.3182 1045.4633 1075.0799 1106.6423 1166.9753 1186.5767 1198.7353 1246.6800 1289.9284 1316.6722 1367.9741 1392.7955 1442.3592 1451.6772 1478.3524 1496.4568 1573.5997 1592.6833 1603.6791 1626.2906 1641.5625 1648.8254 3133.4740 3142.3236 3146.9300 3154.7037 3164.1172 3177.7334 3567.4580 3707.5093 6.9836 5.2316 6.5080 9.2045 4.8315 4.3815 5.3754 8.0779 9.6911 4.5750 1.0522 5.4941 5.4017 1.9033 1.7667 4.3545 4.4788 6.9541 6.7158 3.4848 6.3362 6.6994 3.5230 6.0375 1.5965 2.7449 8.3824 2.6283 1.6380 7.7662 1.4445 1.9362 1.4686 4.8250 1.3552 4.1752 1.7289 1.7624 2.7261 1.9624 1.3239 1.8126 1.8895 2.1385 1.5651 3.1822 6.8300 3.0920 2.6126 2.7474 6.5115 4.9940 8.4236 7.3484 8.2613 7.9846 2.0996 2.0482 1.0861 1.0924 1.0912 1.0922 1.0971 1.0969 1.0452 1.1042 0.0146 0.0308 0.0801 0.1152 0.1078 0.1047 0.1612 0.3238 0.5578 0.2987 0.0893 0.4929 0.5299 0.1921 0.1796 0.5828 0.7394 1.1562 1.2147 0.7430 1.3525 1.7511 0.9585 1.8659 0.5320 0.9862 3.0300 1.0607 0.7023 3.4641 0.6845 0.9605 0.8144 2.6898 0.7931 2.4625 1.0814 1.1350 1.8564 1.4159 1.0622 1.5037 1.5997 1.9583 1.5344 3.2504 7.5306 3.5340 3.2024 3.4112 8.3847 6.5891 12.2896 10.9825 12.5179 12.4422 3.3336 3.2808 6.2829 6.3550 6.3669 6.4045 6.4715 6.5258 7.8372 8.9422 6.5479 1.1138 0.0291 2.3687 1.6679 0.0004 2.1467 3.7512 3.2264 0.6684 1.5884 2.2482 2.0692 143.6311 179.4201 2.8492 0.0437 1.5339 3.3740 0.8084 2.5908 4.9915 0.0004 3.7740 93.0480 14.6852 29.2060 0.3550 27.9709 50.6245 10.3564 18.9989 7.4240 12.1249 0.0093 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