Gaussian 09 GINC-KIMIK2078 CBGUSER 000298329 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 173.55539999999996 0 1 AuxInfo=1/0/N:11,12,7,8,9,4,6,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:18ClO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s2s3s9;s7;s8s11;s3;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26907.inp" -scrdir="/scratch/" chk=000298329.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 000298329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 12 12 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 6 7 7 8 8 9 9 11 11 12 6 10 5 10 13 5 6 7 8 9 11 14 12 15 10 16 12 17 18 1.7246 1.214 1.4019 1.4393 1.0245 1.4229 1.4451 1.4157 1.4208 1.3514 1.3834 1.0927 1.3823 1.0881 1.4605 1.093 1.4129 1.0888 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 5 5 6 3 3 4 1 1 4 4 4 11 5 5 12 6 6 10 2 2 3 7 7 12 8 8 11 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 10 13 13 6 7 7 4 8 8 4 9 9 11 14 14 12 15 15 10 16 16 3 9 9 12 17 17 11 18 18 123.4287 119.2979 117.2735 117.3882 118.6033 124.0085 119.6091 120.0724 120.3186 117.9366 119.075 122.9885 120.6331 119.6805 119.6864 119.3817 120.0137 120.6046 121.3429 123.3435 115.3136 116.8081 127.9493 115.2427 120.2878 120.3645 119.3477 120.7756 120.0241 119.2003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 5 5 13 13 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 1 1 4 4 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 17 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 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 5 5 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 12 4 8 4 8 2 9 2 9 3 8 3 8 1 9 1 9 11 14 11 14 12 15 12 15 10 16 10 16 12 17 12 17 11 18 11 18 2 3 2 3 8 18 8 18 -0.0039 179.9975 179.9953 -0.0033 179.9846 0.0076 -0.0146 -179.9916 -0.0003 179.9983 -179.9978 0.0009 -179.99 0.0002 0.0073 179.9975 -0.0015 179.9945 -179.9988 -0.0028 179.9992 0.003 0.0005 -179.9957 179.9941 -0.0042 0.004 -179.9943 0.0008 179.9989 -179.9952 0.0029 -0.0013 -179.9987 179.9949 -0.0025 -179.9816 -0.0076 0.0169 179.9909 0.0006 179.998 -179.9974 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3661 LenP2D= 12988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.13D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01232 0.01356 0.01438 0.01671 0.01708 0.01784 0.01963 0.02005 0.02009 0.02025 0.02084 0.02112 0.02143 0.02204 0.02280 0.14926 0.16000 0.16000 0.16007 0.16022 0.16123 0.17033 0.22002 0.22699 0.23883 0.24488 0.24919 0.25061 0.25880 0.27933 0.34492 0.34545 0.34586 0.34953 0.35047 0.35663 0.37382 0.38527 0.40148 0.40488 0.42315 0.43277 0.43713 0.45058 0.46992 0.48506 0.53947 0.91532 RFO step: Lambda=-2.82891289D-06. 1 2 0.00055549 0.00000045 0.00000040 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3.44865 2.39741 2.63704 2.67871 1.93695 2.71557 2.74488 2.68787 2.68572 2.59505 2.65246 2.06761 2.65402 2.07196 2.77647 2.06333 2.68646 2.06783 2.06960 2.19660 2.08303 2.00356 2.02920 2.07637 2.17762 2.08152 2.10925 2.09242 2.06386 2.06791 2.15142 2.10784 2.07040 2.10495 2.09401 2.08758 2.10160 2.11424 2.13740 2.03155 2.10758 2.18220 1.99340 2.09200 2.09676 2.09443 2.10374 2.08636 2.09309 0.00009 -3.14149 -3.14155 0.00006 -3.14124 -0.00024 0.00039 3.14140 0.00007 -3.14153 -3.14158 0.00001 3.14152 -0.00007 -0.00001 3.14158 0.00001 -3.14157 3.14154 -0.00004 3.14156 -0.00002 -0.00002 3.14158 3.14150 -0.00005 -0.00009 3.14154 -0.00001 3.14159 3.14157 -0.00001 0.00002 -3.14158 -3.14159 0.00000 3.14121 0.00024 -0.00042 -3.14140 0.00000 -3.14159 3.14158 -0.00001 0.00016 -0.00063 0.00040 0.00022 -0.00006 0.00010 -0.00024 -0.00021 -0.00022 -0.00040 -0.00014 0.00002 -0.00010 -0.00007 0.00022 -0.00014 -0.00002 -0.00004 -0.00001 -0.00017 -0.00002 0.00019 -0.00002 -0.00003 0.00004 -0.00010 -0.00005 0.00015 -0.00033 -0.00007 0.00040 -0.00009 0.00010 -0.00001 -0.00018 0.00016 0.00002 -0.00024 0.00028 -0.00004 -0.00018 0.00005 0.00013 0.00008 -0.00006 -0.00002 0.00006 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00102 0.00037 0.00010 -0.00066 -0.00001 0.00009 -0.00017 -0.00011 -0.00012 -0.00019 -0.00001 -0.00004 0.00001 -0.00004 -0.00004 -0.00010 -0.00022 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00027 0.00003 0.00024 -0.00011 0.00019 -0.00008 -0.00023 -0.00035 0.00058 -0.00001 -0.00009 0.00010 0.00003 0.00010 -0.00013 -0.00062 0.00024 0.00039 -0.00012 -0.00028 0.00041 0.00000 -0.00005 0.00005 0.00003 -0.00011 0.00008 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00079 0.00090 0.00100 -0.00014 0.00026 -0.00058 -0.00043 -0.00044 -0.00065 -0.00027 0.00009 -0.00016 -0.00016 0.00066 -0.00036 0.00011 -0.00010 -0.00002 -0.00045 -0.00040 0.00085 0.00000 -0.00005 0.00005 -0.00023 -0.00044 0.00067 -0.00114 0.00003 0.00112 -0.00043 0.00061 -0.00018 -0.00081 0.00078 0.00002 -0.00082 0.00146 -0.00064 -0.00063 0.00025 0.00038 0.00033 -0.00026 -0.00007 0.00029 -0.00013 -0.00016 -0.00031 -0.00034 -0.00015 -0.00017 -0.00116 0.00082 -0.00132 0.00066 -0.00023 -0.00021 -0.00004 -0.00002 0.00025 0.00021 0.00004 0.00001 -0.00003 -0.00006 0.00018 0.00015 0.00009 0.00004 0.00006 0.00001 0.00030 0.00016 0.00034 0.00020 0.00004 0.00000 0.00007 0.00003 -0.00005 -0.00003 0.00000 0.00002 0.00127 -0.00081 0.00140 -0.00068 0.00000 -0.00002 0.00004 0.00002 0.00116 -0.00042 0.00100 0.00035 -0.00015 0.00035 -0.00075 -0.00053 -0.00056 -0.00083 -0.00028 0.00005 -0.00015 -0.00020 0.00062 -0.00046 -0.00011 -0.00012 -0.00004 -0.00042 -0.00041 0.00084 -0.00027 -0.00002 0.00029 -0.00035 -0.00025 0.00059 -0.00137 -0.00033 0.00169 -0.00044 0.00052 -0.00008 -0.00077 0.00088 -0.00011 -0.00144 0.00169 -0.00025 -0.00075 -0.00004 0.00079 0.00033 -0.00031 -0.00002 0.00031 -0.00023 -0.00008 -0.00030 -0.00033 -0.00015 -0.00017 -0.00114 0.00080 -0.00129 0.00065 -0.00023 -0.00021 -0.00004 -0.00002 0.00024 0.00020 0.00004 0.00000 -0.00003 -0.00006 0.00017 0.00015 0.00008 0.00004 0.00006 0.00001 0.00029 0.00016 0.00033 0.00020 0.00004 0.00000 0.00007 0.00003 -0.00005 -0.00003 0.00000 0.00002 0.00124 -0.00079 0.00137 -0.00066 0.00000 -0.00002 0.00004 0.00002 3.44981 2.39699 2.63804 2.67905 1.93680 2.71591 2.74413 2.68733 2.68516 2.59422 2.65218 2.06767 2.65387 2.07176 2.77709 2.06288 2.68635 2.06771 2.06956 2.19617 2.08261 2.00440 2.02892 2.07635 2.17791 2.08117 2.10900 2.09301 2.06249 2.06758 2.15311 2.10739 2.07092 2.10487 2.09323 2.08846 2.10149 2.11280 2.13909 2.03129 2.10683 2.18217 1.99419 2.09233 2.09645 2.09440 2.10405 2.08613 2.09301 -0.00021 3.14137 3.14149 -0.00011 3.14080 0.00056 -0.00090 -3.14114 -0.00016 3.14145 3.14157 -0.00001 -3.14142 0.00013 0.00003 3.14159 -0.00002 3.14155 -3.14147 0.00011 -3.14154 0.00002 0.00004 -3.14159 -3.14139 0.00011 0.00024 -3.14145 0.00003 3.14159 -3.14155 0.00002 -0.00003 3.14158 3.14159 0.00002 -3.14074 -0.00056 0.00095 3.14112 0.00000 3.14158 -3.14156 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000630 0.000136 0.002863 0.000556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.583646e-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 1 2 3 3 3 4 4 4 5 6 7 7 8 8 9 9 11 11 12 6 10 5 10 13 5 6 7 8 9 11 14 12 15 10 16 12 17 18 1.8249 1.2687 1.3955 1.4175 1.025 1.437 1.4525 1.4224 1.4212 1.3732 1.4036 1.0941 1.4044 1.0964 1.4692 1.0919 1.4216 1.0943 1.0952 -DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 5 5 6 3 3 4 1 1 4 4 4 11 5 5 12 6 6 10 2 2 3 7 7 12 8 8 11 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 10 13 13 6 7 7 4 8 8 4 9 9 11 14 14 12 15 15 10 16 16 3 9 9 12 17 17 11 18 18 125.8558 119.3487 114.7955 116.2644 118.9671 124.7684 119.262 120.8512 119.8867 118.2505 118.4823 123.2671 120.7701 118.6249 120.6049 119.9777 119.6093 120.413 121.137 122.464 116.399 120.7554 125.031 114.2135 119.863 120.1353 120.0017 120.5353 119.5397 119.925 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 10 10 13 13 5 5 13 13 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 1 1 4 4 4 4 14 14 5 5 15 15 6 6 16 16 7 7 17 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 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 5 5 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 4 8 4 8 2 9 2 9 3 8 3 8 1 9 1 9 11 14 11 14 12 15 12 15 10 16 10 16 12 17 12 17 11 18 11 18 2 3 2 3 8 18 8 0.0054 180.0059 180.0027 0.0032 180.02 -0.0139 0.0226 -180.0113 0.0041 180.0035 180.001 0.0005 -180.0041 -0.004 -0.0008 179.9993 0.0005 180.0011 -180.0028 -0.0022 -180.0018 -0.001 -0.0012 -180.0004 -180.0052 -0.0028 -0.0052 -180.0029 -0.0008 179.9999 -180.0014 -0.0007 0.001 180.0008 180.0002 0.0 -180.0221 0.0135 -0.0243 180.0113 0.0001 180.0003 -180.0007 -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 0 173.55539999999996 AuxInfo=1/0/N:11,12,7,8,9,4,6,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:18ClO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s2s3s9;s7;s8s11;s3;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.063787 0.000000 4.505637 2.263049 0.000000 2.719873 4.107572 2.441622 0.000000 4.027674 3.562486 1.401950 1.422946 0.000000 1.724606 3.595352 2.781128 1.445088 2.450491 0.000000 3.064931 5.521339 3.723347 1.415686 2.440849 2.526051 0.000000 5.186231 4.707626 2.445458 2.466677 1.420773 3.763713 2.817960 0.000000 2.658154 2.405718 2.448943 2.457888 2.838449 1.351417 3.762928 4.259208 0.000000 4.035539 1.214006 1.439276 2.898116 2.502034 2.452058 4.313375 3.789160 1.460472 0.000000 4.446894 6.291668 4.204386 2.431857 2.802442 3.779170 1.383434 2.430198 4.889632 5.137342 0.000000 5.340379 5.946881 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-0.06640 -0.02214 -0.05781 -0.02251 -0.00800 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22403 0.97458 1.00947 1.09066 0.92430 1.80384 1.78302 1.80194 0.22666 0.22828 0.22744 0.94348 0.67946 0.91258 0.94537 0.52127 0.94861 1.13242 0.85926 0.96979 0.83548 1.14617 1.23445 1.03672 0.27084 0.36032 0.37117 1.15920 0.83103 0.82806 0.76406 0.97153 0.98637 1.14649 0.08285 0.22071 0.46785 1.17423 0.81386 0.75018 0.39611 0.91892 0.89841 0.83362 -0.15661 -0.20980 0.21796 1.17437 0.81387 0.76470 0.33716 0.86261 0.92649 0.78985 -0.02600 -0.10135 0.18538 1.17441 0.81379 0.75671 0.61788 0.98005 0.80076 0.80988 0.01034 -0.07479 0.25666 1.17435 0.81401 0.75351 0.54092 0.91702 0.95922 0.75091 0.01096 0.17616 0.23558 1.17430 0.81411 0.74839 0.51835 0.91327 0.93560 0.79960 0.06082 0.16140 0.25635 1.17429 0.81404 0.74870 0.53324 0.94840 0.89898 0.80407 0.05049 0.09562 0.22703 1.17448 0.81404 0.79378 0.20205 0.83614 0.91591 0.77012 0.08447 0.16658 0.16175 1.17435 0.81414 0.75215 0.52505 0.94472 0.91499 0.77260 0.12635 -0.00757 0.24350 1.17441 0.81411 0.75883 0.52467 0.94215 0.92907 0.74145 0.07592 0.01395 0.23091 0.48783 0.18323 0.51263 0.23521 0.51699 0.24282 0.50531 0.22324 0.51769 0.24378 0.51671 0.24656 -4.2080 -0.4491 -0.0002 4.2319 -80.8950 -69.4523 -78.8222 7.1391 -0.0014 0.0007 -4.5052 6.9375 -2.4323 7.1391 -0.0014 0.0007 -82.5338 -80.0978 0.0191 -20.0163 10.0804 0.0010 4.3361 -19.3951 0.0062 0.0028 -1654.4262 -1181.3079 -83.5033 80.2663 -0.0424 -35.9827 -0.0065 -0.0342 -0.0111 -486.2021 -301.9703 -234.1374 0.0049 -0.0128 -17.9477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:11,12,7,8,9,4,6,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:18ClO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s2s3s9;s7;s8s11;s3;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.187849 0.000000 4.588140 2.336252 0.000000 2.819510 4.197460 2.443917 0.000000 4.135672 3.639973 1.395462 1.437016 0.000000 1.824946 3.654689 2.763202 1.452527 2.454012 0.000000 3.158122 5.618093 3.734338 1.422359 2.463316 2.547405 0.000000 5.293254 4.783710 2.449747 2.473906 1.421222 3.768003 2.834079 0.000000 2.757983 2.430654 2.424127 2.486756 2.845179 1.373242 3.803753 4.266311 0.000000 4.148321 1.268656 1.417512 2.930060 2.504789 2.476096 4.351617 3.787051 1.469245 0.000000 4.559381 6.404497 4.232248 2.456828 2.836865 3.817046 1.403621 2.454027 4.943062 5.183144 0.000000 5.458820 6.050363 3.726616 2.839172 2.446841 4.289099 2.445049 1.404447 5.124174 4.950852 1.421612 0.000000 5.612650 2.501237 1.024990 3.372131 2.097617 3.787801 4.556295 2.646888 3.340274 2.068481 4.824947 4.042478 0.000000 2.691955 6.253299 4.610287 2.170565 3.449739 2.784598 1.094134 3.928172 4.152287 4.992407 2.175093 3.442347 5.505650 0.000000 6.269459 4.881606 2.689718 3.466033 2.182174 4.635372 3.930515 1.096437 4.893949 4.107224 3.449769 2.175711 2.447791 5.024603 0.000000 2.910840 2.683634 3.404162 3.486749 3.936554 2.165094 4.709281 5.357484 1.091868 2.185725 5.933213 6.198358 4.229051 4.883683 5.960800 0.000000 5.154859 7.486406 5.326496 3.447930 3.931096 4.712302 2.170190 3.442211 5.922399 6.255141 1.094251 2.184959 5.903454 2.510027 4.350043 6.867092 0.000000 6.521287 6.947104 4.611294 3.934356 3.437450 5.384071 3.435920 2.165314 6.190053 5.914236 2.184906 1.095186 4.752616 4.347343 2.499462 7.270967 2.515118 0.000000 0.9860578 0.8152587 0.4462804 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3654 LenP2D= 12917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.46D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -935.666820203294 -935.178315950356 0.488504252937 -935.676152121522 -0.497836171166 -935.882512330400 -0.206360208878 -935.885878992283 -0.003366661883 -935.907670581022 -0.021791588738 -935.908085167913 -0.000414586892 -935.908239592063 -0.000154424150 -935.908260418977 -0.000020826913 -935.908260717842 -0.000000298865 -935.908330850762 -0.000070132920 -935.908330909188 -0.000000058426 -935.908330815346 0.000000093843 -935.908331012302 -0.000000196957 -935.908331018214 -0.000000005912 -935.908331018635 -0.000000000421 -935.908331018651 -0.000000000015 -935.908331018666 -0.000000000016 -935.908331019 18 9.328994286685e+02 -3.648647094611e+03 1.056345906604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65554260e+00 -1.76706355e-01 -9.59140195e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.001202765 0.045211652 0.000002472 0.073722609 -0.031844522 -0.000001416 -0.012055982 0.020975261 -0.000016360 -0.001064213 0.000664115 -0.000003487 0.007087260 -0.015145663 -0.000003437 -0.012062195 -0.023369083 0.000005659 0.005045022 0.010199257 0.000002760 0.012151775 -0.002058482 0.000003286 0.020236694 -0.010393489 -0.000016940 -0.063508253 0.009732770 0.000033788 -0.013114250 -0.001978563 -0.000000271 -0.015510040 -0.000072872 0.000001541 0.003554096 0.001421425 0.000000006 0.001485735 0.000919246 -0.000003129 0.001162039 -0.005284533 -0.000002488 -0.001058680 0.000756495 -0.000000720 -0.003218774 0.002094745 -0.000000561 -0.001650079 -0.001827759 -0.000000704 0.073722609 0.016923387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.919294101233 -935.919323023267 -0.000028922034 -935.919177758994 0.000145264273 -935.919360159669 -0.000182400675 -935.919368690044 -0.000008530376 -935.919368831843 -0.000000141798 -935.919368873482 -0.000000041640 -935.919368875284 -0.000000001801 -935.919368875601 -0.000000000318 -935.919368875624 -0.000000000023 -935.919368875617 0.000000000007 -935.919368876 11 9.323091908856e+02 -3.627381433043e+03 1.046032885730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 402653184 MDV= 353860734 LenX= 353860734 LenY= 353840693 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O 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 -100.722804 -18.743321 -14.064546 -10.019615 -9.997742 -9.988270 -9.952562 -9.936081 -9.935485 -9.935343 -9.933015 -9.927342 -9.201764 -7.027516 -7.013929 -7.013332 -0.960939 -0.892306 -0.822215 -0.792904 -0.737050 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2.109471 2.415849 3.037238 2.644493 3.094871 2.312152 2.653164 2.674675 2.687966 2.734288 2.673870 2.746011 2.888728 2.724569 2.915882 3.015030 2.947434 2.890735 3.164742 2.717898 2.909109 2.744669 3.182161 2.765429 2.761767 3.087715 3.653594 3.106605 5.209840 16.517340 16.578283 16.511452 34.875531 57.410550 57.407002 57.398571 57.403337 57.405154 57.401155 57.398437 57.393013 57.380486 80.073385 105.842919 561.960281 9.323091908856D+02 PT376.100S 2018-04-19T05:27:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C C C C C H H H H H H 0.011187 -0.216617 -0.458151 0.363113 0.272912 -0.145690 -0.332644 -0.382182 -0.294862 0.080675 -0.260285 -0.205463 0.328937 0.252166 0.240195 0.271447 0.238534 0.236728 0.00000 -9.98827 -9.95256 -9.93608 -9.93549 -9.93534 -9.93301 -9.92734 -9.20176 -7.02752 -7.01393 -7.01333 -0.96094 -0.89231 -0.82222 -0.79290 -0.73705 -0.70247 -0.70066 -0.60332 -0.59087 -0.58666 -0.51912 -0.50715 -0.47318 -0.44517 -0.43212 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97487 1.00985 1.09138 0.92858 1.80350 1.78164 1.80218 0.22703 0.22896 0.22774 0.93493 0.65441 0.91173 0.96173 0.56318 0.96802 1.13253 0.85916 0.97420 0.86193 1.09518 1.23724 1.03895 0.27886 0.38589 0.38756 1.15917 0.83106 0.82821 0.75212 0.97488 0.99650 1.14555 0.05650 0.22103 0.45963 1.17427 0.81389 0.75074 0.41509 0.91750 0.89079 0.82671 -0.16110 -0.22516 0.22045 1.17436 0.81390 0.76417 0.33712 0.85877 0.92277 0.79585 -0.02960 -0.10219 0.18681 1.17455 0.81380 0.75237 0.67039 0.96434 0.75528 0.79986 0.00381 -0.05649 0.25589 1.17438 0.81403 0.75400 0.55526 0.90798 0.95719 0.74617 0.02026 0.17633 0.23490 1.17432 0.81413 0.74760 0.53311 0.90578 0.93045 0.79688 0.05418 0.15537 0.25818 1.17434 0.81405 0.75223 0.54451 0.94512 0.89648 0.78800 0.05382 0.07659 0.22853 1.17452 0.81411 0.79089 0.22689 0.83089 0.90380 0.76362 0.07679 0.18204 0.17347 1.17439 0.81417 0.75266 0.53564 0.93872 0.90931 0.76577 0.12497 -0.00646 0.24561 1.17444 0.81414 0.75888 0.53579 0.93406 0.92389 0.73789 0.07859 0.01533 0.23406 0.48753 0.17905 0.51113 0.23324 0.51317 0.25020 0.50479 0.21944 0.51459 0.24768 0.51463 0.24886 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C C C C C H H H H H H -0.037565 -0.251492 -0.424648 0.376830 0.278030 -0.133800 -0.340491 -0.370012 -0.273685 0.062983 -0.254778 -0.207065 0.333427 0.255627 0.236626 0.275769 0.237736 0.236509 0.00000 -1.85361648e+00 -3.04865703e-01 7.32905154e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7114 -0.7749 0.0002 4.7747 -81.7313 -70.4954 -79.2801 7.3115 0.0015 -0.0001 -4.5624 6.6735 -2.1111 7.3115 0.0015 -0.0001 -92.3211 -85.4754 0.0186 -22.6680 11.0350 0.0059 3.6101 -20.5829 0.0049 -0.0019 -1706.6782 -1240.5561 -84.4019 87.7099 -0.0059 -36.9089 0.0136 -0.0270 0.0107 -504.0819 -310.7992 -244.1356 0.0006 -0.0041 -18.6009 0 -935.9193689 3.664E-9 2.847E-4 -3.3920157,4.9616013,-1.5695857,5.4358969,0.0011274,-0.000074 C01 [X(C9H6Cl1N1O1)] -1.8536165 -0.3048657 0.0000733 @ -0.000085493 0.000163199 -0.000002546 -0.000591048 0.000238873 0.000030239 0.000384511 -0.000580880 0.000019104 -0.000060003 0.000526380 -0.000002650 -0.000729249 0.000145233 0.000005145 0.000211246 -0.001046501 0.000004319 0.000100590 -0.000079229 -0.000000008 0.000230721 -0.000176783 0.000000933 -0.000070106 0.000947647 0.000023094 0.000583509 -0.000136704 -0.000076549 0.000122830 -0.000002074 -0.000000098 0.000122151 0.000070975 -0.000001230 -0.000108496 0.000054755 -0.000001134 -0.000057957 0.000015550 0.000000343 -0.000071125 0.000065218 0.000000339 -0.000041141 -0.000200002 0.000000598 0.000045041 -0.000007005 0.000000294 0.000014020 0.000001349 -0.000000192 173.55539999999996 AuxInfo=1/0/N:11,12,7,8,9,4,6,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:18ClO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s2s3s9;s7;s8s11;s3;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000298329 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H6ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.55539999999996 0 1 AuxInfo=1/0/N:11,12,7,8,9,4,6,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:18ClO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s2s3s9;s7;s8s11;s3;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27252.inp" -scrdir="/scratch/" chk=000298329-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 000298329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 12 12 12 12 12 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001029 0.000284 0.003216 0.000869 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.718008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 713.1200215666 140 324 140 46 46 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:11,12,7,8,9,4,6,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:18ClO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s2s3s9;s7;s8s11;s3;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.187848 0.000000 4.588140 2.336251 0.000000 2.819510 4.197459 2.443917 0.000000 4.135672 3.639973 1.395462 1.437016 0.000000 1.824946 3.654688 2.763202 1.452527 2.454012 0.000000 3.158122 5.618093 3.734338 1.422359 2.463316 2.547406 0.000000 5.293254 4.783710 2.449747 2.473906 1.421223 3.768004 2.834079 0.000000 2.757983 2.430654 2.424127 2.486755 2.845179 1.373241 3.803753 4.266311 0.000000 4.148321 1.268656 1.417512 2.930059 2.504789 2.476096 4.351617 3.787051 1.469245 0.000000 4.559381 6.404497 4.232248 2.456828 2.836864 3.817047 1.403621 2.454026 4.943061 5.183143 0.000000 5.458821 6.050362 3.726616 2.839172 2.446841 4.289100 2.445049 1.404446 5.124173 4.950851 1.421612 0.000000 5.612649 2.501237 1.024990 3.372130 2.097617 3.787801 4.556295 2.646889 3.340274 2.068480 4.824947 4.042477 0.000000 2.691954 6.253299 4.610288 2.170566 3.449739 2.784598 1.094134 3.928171 4.152287 4.992407 2.175093 3.442347 5.505650 0.000000 6.269459 4.881606 2.689719 3.466033 2.182175 4.635372 3.930516 1.096437 4.893949 4.107224 3.449768 2.175710 2.447791 5.024604 0.000000 2.910840 2.683634 3.404163 3.486749 3.936554 2.165094 4.709281 5.357485 1.091869 2.185725 5.933213 6.198358 4.229051 4.883683 5.960801 0.000000 5.154859 7.486405 5.326496 3.447931 3.931096 4.712303 2.170190 3.442211 5.922399 6.255141 1.094251 2.184960 5.903454 2.510027 4.350043 6.867092 0.000000 6.521287 6.947103 4.611294 3.934356 3.437450 5.384071 3.435920 2.165313 6.190052 5.914235 2.184906 1.095186 4.752617 4.347344 2.499462 7.270968 2.515119 0.000000 C9H6ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:11,12,7,8,9,4,6,5,10,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:18ClO1NC3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s2s3s9;s7;s8s11;s3;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.9860579 0.8152588 0.4462804 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= 3916 NPrTT= 19970 LenC2= 3654 LenP2D= 12917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.46D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -935.685848590108 -934.882201853269 0.803646736839 -935.596444961414 -0.714243108145 -935.884776309552 -0.288331348138 -935.891819213293 -0.007042903741 -935.918177735053 -0.026358521760 -935.918485403881 -0.000307668828 -935.919092060056 -0.000606656175 -935.919190620078 -0.000098560022 -935.919195366179 -0.000004746101 -935.919199566997 -0.000004200818 -935.919339708408 -0.000140141412 -935.919339763166 -0.000000054758 -935.919339664798 0.000000098368 -935.919339935315 -0.000000270517 -935.919339962671 -0.000000027356 -935.919339963228 -0.000000000557 -935.919339963334 -0.000000000106 -935.919339963344 -0.000000000010 -935.919339963356 -0.000000000012 -935.919339963 20 9.323092210708e+02 -3.627381241870e+03 1.046032659270e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 402653184 MDV= 353860506 LenX= 353860506 LenY= 353840465 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120494. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.59D-15 1.75D-09 XBig12= 6.08D+02 1.66D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.59D-15 1.75D-09 XBig12= 1.30D+02 1.83D+00. 54 vectors produced by pass 2 Test12= 7.59D-15 1.75D-09 XBig12= 7.64D-01 1.73D-01. 54 vectors produced by pass 3 Test12= 7.59D-15 1.75D-09 XBig12= 6.07D-04 3.96D-03. 45 vectors produced by pass 4 Test12= 7.59D-15 1.75D-09 XBig12= 2.72D-07 7.72D-05. 11 vectors produced by pass 5 Test12= 7.59D-15 1.75D-09 XBig12= 3.67D-11 6.13D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.75D-09 XBig12= 4.02D-15 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 274 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.819 11.405 139.628 0.003 0.001 44.176 398.441 62.317 308.277 0.005 -0.001 63.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT556.200S 2018-04-19T05:29:45.000+02:00 -100.72283 -18.74332 -14.06454 -10.01961 -9.99774 -9.98827 -9.95256 -9.93608 -9.93548 -9.93534 -9.93302 -9.92734 -9.20178 -7.02753 -7.01395 -7.01335 -0.96094 -0.89230 -0.82222 -0.79290 -0.73705 -0.70247 -0.70066 -0.60332 -0.59087 -0.58666 -0.51912 -0.50715 -0.47318 -0.44517 -0.43212 -0.41424 -0.41399 -0.40735 -0.38120 -0.35973 -0.35382 -0.34360 -0.33869 -0.33229 -0.29227 -0.28780 -0.27024 -0.23719 -0.21800 -0.21229 -0.10336 -0.05943 -0.04232 -0.03524 0.02592 0.04897 0.08208 0.10230 0.11175 0.11779 0.13726 0.14092 0.14943 0.16023 0.18589 0.19305 0.20514 0.22181 0.23718 0.23753 0.27420 0.27594 0.28180 0.29265 0.30050 0.30829 0.32676 0.33301 0.33990 0.34302 0.34833 0.36406 0.37508 0.37969 0.38305 0.38486 0.39800 0.41643 0.41979 0.44057 0.45643 0.48790 0.49224 0.50479 0.53570 0.55760 0.59307 0.60001 0.61013 0.61730 0.63695 0.66493 0.68092 0.68409 0.72139 0.76056 0.76507 0.78822 0.82129 0.82360 0.85374 0.90438 0.91317 0.94788 0.95493 0.96693 1.01053 1.04372 1.08754 1.11083 1.12440 1.15230 1.19482 1.27675 1.31489 1.39096 1.44808 1.70084 5.86036 5.89359 5.91622 8.82086 22.22253 22.44569 22.48247 22.55371 22.56333 22.63506 22.65363 22.70482 22.75043 31.47256 41.56219 217.72614 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C C C C C H H H H H H -0.037617 -0.251495 -0.424568 0.376997 0.277897 -0.133807 -0.340523 -0.370044 -0.273647 0.062967 -0.254815 -0.207033 0.333421 0.255633 0.236634 0.275761 0.237737 0.236502 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N C C C C C C C C C -0.037617 -0.251495 -0.091147 0.376997 0.277897 -0.133807 -0.084890 -0.133410 0.002114 0.062967 -0.017078 0.029469 0.00000 1.87764566e+00 5.91659342e-02 -7.41932841e-05 1.72819082e+02 1.14054651e+01 1.39627604e+02 3.41452025e-03 8.81770035e-04 4.41761673e+01 -7.6866 -6.2289 -0.0032 -0.0023 0.0017 8.1758 95.1098 138.0663 184.2870 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 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 95.1053 138.0662 184.2868 202.5259 271.5935 292.1289 371.2713 413.2911 451.8246 484.5131 514.0240 549.5766 588.8677 635.1633 643.7723 732.1882 742.4837 752.6716 772.7733 816.0603 861.7301 868.0766 918.1882 936.9156 955.7196 988.1169 1036.5471 1127.8910 1165.8138 1182.0128 1242.1168 1265.8565 1277.3522 1342.8268 1385.6538 1411.6344 1456.2950 1484.4218 1552.6887 1590.3003 1620.4756 1645.3537 3129.2503 3147.6749 3160.0433 3177.1043 3197.3384 3513.7845 5.3369 7.4332 4.4263 10.3305 4.8626 10.5896 9.5538 3.4809 9.6966 6.1380 3.4426 6.0648 4.4095 7.0687 1.8711 1.7451 5.6610 3.7397 1.3196 7.0066 1.5075 1.4637 6.3115 3.9163 1.3697 1.3245 2.1332 1.7437 1.6157 1.2204 2.0373 2.1054 2.0142 2.3759 2.6060 3.7344 3.1547 2.7124 8.0116 6.0897 6.9055 5.9921 1.0879 1.0892 1.0937 1.0999 1.0937 1.0768 0.0284 0.0835 0.0886 0.2497 0.2113 0.5325 0.7759 0.3503 1.1663 0.8490 0.5359 1.0793 0.9009 1.6802 0.4569 0.5512 1.8387 1.2482 0.4643 2.7492 0.6595 0.6499 3.1351 2.0255 0.7371 0.7619 1.3504 1.3069 1.2938 1.0046 1.8520 1.9877 1.9363 2.5242 2.9480 4.3845 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