Gaussian 09 GINC-KIMIK2067 CBGUSER 000264918 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 205.55419999999992 0 1 AuxInfo=1/0/N:7,6,9,8,14,10,11,12,13,1,5,3,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClOO1O1NCCC3CC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s3s8;s2s10;s4s11;s1s12s13;s6;s6;s7;s7;s9;s9;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31699.inp" -scrdir="/scratch/" chk=000264918.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 000264918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 2 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 (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 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 11 12 13 14 12 22 11 13 9 10 21 7 8 15 16 9 17 18 10 11 19 20 12 13 14 14 1.6983 1.3611 1.0028 1.2077 1.1998 1.4861 1.379 1.0163 1.5348 1.5015 1.1104 1.1129 1.5359 1.1061 1.1083 1.3718 1.4615 1.1167 1.1112 1.4922 1.5641 1.3508 1.487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 9 10 7 7 7 8 8 15 6 6 6 9 9 17 6 6 10 5 5 5 7 7 19 5 5 8 3 3 8 2 2 10 4 4 11 1 1 12 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 10 21 21 8 15 16 15 16 16 9 17 18 17 18 18 10 11 11 7 19 20 19 20 20 8 12 12 8 13 13 10 14 14 11 14 14 12 13 13 112.8155 119.9017 118.1175 119.6706 111.2621 110.5245 110.2707 109.329 109.717 105.5783 110.5954 110.2752 109.6943 109.8766 110.2147 106.089 120.1122 116.947 122.9214 111.6005 107.761 109.1443 109.9317 110.8528 107.4109 123.6493 117.2912 119.0397 124.9042 118.4497 116.6455 112.7671 125.395 121.8377 122.586 122.5798 114.834 121.7597 116.0707 122.153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 10 10 10 21 21 21 9 9 21 21 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 6 6 6 17 17 17 18 18 18 6 6 11 11 6 6 10 10 5 5 8 8 3 3 8 8 2 2 10 10 4 4 11 11 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 9 9 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 10 14 7 19 20 7 19 20 8 12 8 12 9 17 18 9 17 18 9 17 18 10 11 10 11 10 11 5 19 20 5 19 20 5 19 20 5 12 5 12 3 13 3 13 2 14 2 14 4 14 4 14 1 13 1 13 1 12 1 12 -179.5405 0.6293 24.9744 -95.8109 147.8433 -137.7169 101.4977 -14.8481 4.1686 -177.4694 166.5906 -15.0474 50.4147 172.1518 -71.3595 -71.248 50.4891 166.9778 172.3953 -65.8676 50.6211 -23.1745 155.2707 99.1815 -82.3732 -145.4758 32.9695 -51.5123 67.9972 -173.4004 -173.4838 -53.9743 64.628 69.955 -170.5355 -51.9331 -5.0996 176.5653 176.5515 -1.7836 -9.8788 170.4061 168.519 -11.1961 9.4243 -170.7386 -172.1352 7.7018 18.6749 -161.4706 -161.5908 18.2636 -0.8953 -179.3518 179.289 0.8325 -12.2445 166.2945 167.901 -13.56 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 5014 LenP2D= 17229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.16D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00570 0.00647 0.00857 0.01246 0.01513 0.01639 0.01679 0.01961 0.02098 0.02206 0.03233 0.03435 0.03629 0.04394 0.04498 0.05030 0.05644 0.05994 0.07840 0.08016 0.09038 0.09275 0.10237 0.12100 0.15828 0.16086 0.19102 0.19954 0.21455 0.24214 0.24501 0.24903 0.24999 0.25035 0.25081 0.25181 0.26435 0.27838 0.28257 0.29808 0.31195 0.31915 0.32305 0.32494 0.32564 0.32619 0.32789 0.33011 0.33334 0.34677 0.37521 0.44970 0.45839 0.47159 0.48327 0.52026 0.53976 0.88092 1.03433 RFO step: Lambda=-2.25658209D-07. 1 2 3 0.00146287 0.00000148 0.00000000 0.00000262 0.00000239 0.00000239 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.45456 2.61958 1.88387 2.40604 2.37975 2.78607 2.59914 1.93094 2.92313 2.86861 2.09547 2.08705 2.92065 2.08730 2.08991 2.63764 2.74434 2.09744 2.08790 2.79319 2.97608 2.59770 2.77763 1.92435 2.12180 2.10352 2.05735 1.93841 1.92169 1.93779 1.92072 1.89977 1.84310 1.93635 1.92851 1.91542 1.90116 1.90345 1.87782 2.08789 2.08901 2.10605 1.92432 1.91570 1.89228 1.91525 1.93715 1.87843 2.14723 2.02469 2.11126 2.14873 2.05811 2.07635 1.99398 2.16935 2.11983 2.11010 2.15560 2.01748 2.06028 2.08771 2.13519 -3.13811 -0.00401 0.52025 -1.59161 2.64416 -2.65652 1.51480 -0.53262 -0.03399 3.10329 -3.14130 -0.00403 0.87544 2.98594 -1.22924 -1.25653 0.85397 2.92197 2.99185 -1.18084 0.88716 -0.40591 2.71231 1.72662 -1.43835 -2.54448 0.57374 -0.92923 1.18289 -3.02631 -3.05579 -0.94366 1.13031 1.18252 -2.98853 -0.91456 -0.02850 3.11762 3.13670 -0.00036 0.00475 -3.13466 3.12273 -0.01669 0.00955 -3.12479 -3.13627 0.01258 0.01930 -3.11755 -3.12435 0.02198 -0.00339 -3.13954 3.13020 -0.00595 -0.00040 3.13567 3.13632 -0.01080 0.00000 0.00003 -0.00009 -0.00013 -0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00005 0.00006 0.00001 0.00005 -0.00006 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00005 0.00007 -0.00002 -0.00005 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00006 -0.00002 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00027 -0.00009 -0.00007 -0.00022 -0.00019 0.00005 0.00000 0.00003 0.00000 0.00003 0.00004 -0.00004 -0.00005 0.00002 0.00003 -0.00010 0.00016 -0.00004 0.00002 0.00013 0.00016 -0.00003 0.00031 0.00019 0.00011 -0.00011 0.00003 -0.00004 0.00004 -0.00005 -0.00005 0.00009 0.00001 0.00017 0.00007 -0.00010 -0.00007 0.00000 -0.00008 -0.00004 -0.00006 0.00010 0.00000 0.00001 -0.00005 0.00017 -0.00011 -0.00002 0.00005 -0.00009 0.00004 0.00003 0.00013 -0.00014 0.00003 -0.00001 -0.00002 0.00004 -0.00006 0.00003 0.00014 -0.00012 -0.00002 -0.00017 -0.00014 -0.00057 -0.00079 -0.00074 -0.00065 -0.00087 -0.00082 0.00022 0.00032 0.00030 0.00039 0.00004 0.00011 0.00000 0.00010 0.00018 0.00006 0.00009 0.00016 0.00005 -0.00031 -0.00027 -0.00032 -0.00028 -0.00028 -0.00025 0.00041 0.00054 0.00055 0.00027 0.00039 0.00041 0.00040 0.00052 0.00054 0.00025 0.00016 0.00022 0.00012 -0.00012 -0.00072 -0.00008 -0.00069 0.00027 0.00024 0.00036 0.00033 0.00047 0.00024 0.00104 0.00081 -0.00017 -0.00018 -0.00014 -0.00015 -0.00065 -0.00064 -0.00041 -0.00040 0.00009 0.00011 -0.00016 -0.00008 0.00001 0.00006 -0.00002 -0.00003 0.00001 0.00004 -0.00005 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00013 -0.00002 0.00003 -0.00020 0.00018 0.00002 0.00003 -0.00042 0.00031 0.00003 -0.00031 -0.00009 -0.00003 0.00003 -0.00002 -0.00011 0.00024 0.00019 0.00000 -0.00012 -0.00001 -0.00017 0.00011 -0.00022 0.00021 -0.00001 0.00007 0.00016 -0.00008 0.00010 -0.00030 0.00005 0.00007 -0.00026 0.00018 0.00030 -0.00013 -0.00018 -0.00008 0.00010 -0.00003 -0.00005 -0.00012 0.00017 0.00022 -0.00008 -0.00015 0.00135 -0.00036 -0.00184 -0.00212 -0.00222 -0.00084 -0.00112 -0.00122 0.00122 0.00157 0.00024 0.00059 0.00058 0.00069 0.00075 0.00069 0.00080 0.00086 0.00040 0.00051 0.00057 -0.00116 -0.00197 -0.00128 -0.00208 -0.00107 -0.00187 0.00093 0.00125 0.00119 0.00082 0.00113 0.00107 0.00079 0.00111 0.00104 0.00041 0.00004 0.00122 0.00085 0.00010 -0.00004 -0.00072 -0.00086 -0.00250 -0.00085 -0.00216 -0.00051 0.00063 0.00039 0.00076 0.00052 0.00097 0.00201 -0.00085 0.00019 0.00061 -0.00044 0.00085 -0.00020 -0.00019 0.00001 -0.00024 -0.00029 -0.00018 0.00011 -0.00002 -0.00001 0.00001 0.00006 -0.00001 -0.00006 -0.00009 0.00002 -0.00001 -0.00011 0.00003 -0.00006 0.00005 -0.00007 0.00034 0.00000 0.00034 -0.00023 0.00041 -0.00009 -0.00029 -0.00013 0.00001 -0.00002 -0.00007 -0.00002 0.00025 0.00036 0.00007 -0.00021 -0.00008 -0.00018 0.00003 -0.00026 0.00015 0.00010 0.00007 0.00017 -0.00014 0.00028 -0.00041 0.00002 0.00012 -0.00035 0.00023 0.00033 0.00000 -0.00032 -0.00005 0.00009 -0.00005 -0.00001 -0.00019 0.00020 0.00036 -0.00020 -0.00017 0.00117 -0.00050 -0.00241 -0.00291 -0.00296 -0.00149 -0.00199 -0.00203 0.00145 0.00189 0.00054 0.00098 0.00062 0.00081 0.00075 0.00079 0.00098 0.00092 0.00049 0.00068 0.00062 -0.00147 -0.00224 -0.00160 -0.00237 -0.00135 -0.00212 0.00135 0.00178 0.00174 0.00109 0.00152 0.00148 0.00119 0.00163 0.00159 0.00066 0.00020 0.00143 0.00098 -0.00002 -0.00076 -0.00080 -0.00154 -0.00223 -0.00061 -0.00181 -0.00019 0.00109 0.00063 0.00180 0.00133 0.00080 0.00183 -0.00099 0.00004 -0.00003 -0.00108 0.00044 -0.00061 3.45437 2.61959 1.88364 2.40574 2.37957 2.78618 2.59912 1.93093 2.92314 2.86868 2.09546 2.08699 2.92056 2.08732 2.08990 2.63753 2.74437 2.09738 2.08795 2.79311 2.97642 2.59770 2.77797 1.92412 2.12221 2.10342 2.05707 1.93828 1.92170 1.93777 1.92065 1.89974 1.84335 1.93671 1.92857 1.91520 1.90108 1.90327 1.87785 2.08763 2.08916 2.10614 1.92439 1.91587 1.89214 1.91553 1.93674 1.87846 2.14735 2.02435 2.11148 2.14905 2.05811 2.07603 1.99392 2.16945 2.11978 2.11009 2.15542 2.01767 2.06064 2.08751 2.13502 -3.13694 -0.00451 0.51783 -1.59453 2.64120 -2.65801 1.51281 -0.53465 -0.03254 3.10517 -3.14075 -0.00304 0.87606 2.98674 -1.22849 -1.25574 0.85494 2.92290 2.99234 -1.18017 0.88779 -0.40739 2.71007 1.72502 -1.44071 -2.54583 0.57162 -0.92789 1.18468 -3.02458 -3.05471 -0.94214 1.13179 1.18372 -2.98690 -0.91297 -0.02784 3.11783 3.13814 0.00061 0.00473 -3.13542 3.12193 -0.01823 0.00731 -3.12541 -3.13808 0.01239 0.02040 -3.11691 -3.12255 0.02332 -0.00259 -3.13771 3.12921 -0.00591 -0.00043 3.13459 3.13676 -0.01141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000026 0.006717 0.001463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.995984e-07 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 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 11 12 13 14 12 22 11 13 9 10 21 7 8 15 16 9 17 18 10 11 19 20 12 13 14 14 1.8281 1.3862 0.9969 1.2732 1.2593 1.4743 1.3754 1.0218 1.5469 1.518 1.1089 1.1044 1.5455 1.1046 1.1059 1.3958 1.4522 1.1099 1.1049 1.4781 1.5749 1.3746 1.4699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 12 9 9 10 7 7 7 8 8 15 6 6 6 9 9 17 6 6 10 5 5 5 7 7 19 5 5 8 3 3 8 2 2 10 4 4 11 1 1 12 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 22 10 21 21 8 15 16 15 16 16 9 17 18 17 18 18 10 11 11 7 19 20 19 20 20 8 12 12 8 13 13 10 14 14 11 14 14 12 13 13 110.2572 121.5703 120.5226 117.8777 111.0628 110.1048 111.027 110.049 108.8487 105.6018 110.9446 110.4952 109.7453 108.9284 109.0595 107.5914 119.6273 119.6915 120.6675 110.2553 109.7617 108.4195 109.7358 110.9904 107.6263 123.0269 116.0064 120.9662 123.1129 117.921 118.966 114.2465 124.2948 121.4573 120.8996 123.507 115.5928 118.0453 119.6168 122.3372 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 22 22 10 10 10 21 21 21 9 9 21 21 8 8 8 15 15 15 16 16 16 7 7 15 15 16 16 6 6 6 17 17 17 18 18 18 6 6 11 11 6 6 10 10 5 5 8 8 3 3 8 8 2 2 10 10 4 4 11 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 12 12 9 9 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 10 14 7 19 20 7 19 20 8 12 8 12 9 17 18 9 17 18 9 17 18 10 11 10 11 10 11 5 19 20 5 19 20 5 19 20 5 12 5 12 3 13 3 13 2 14 2 14 4 14 4 14 1 13 1 13 1 12 1 -179.8007 -0.2299 29.8079 -91.1926 151.4989 -152.2077 86.7918 -30.5166 -1.9473 177.8052 -179.9831 -0.2306 50.1591 171.0815 -70.4304 -71.9937 48.9287 167.4168 171.4203 -67.6573 50.8308 -23.2571 155.4037 98.928 -82.4112 -145.7881 32.8727 -53.2412 67.7748 -173.395 -175.084 -54.068 64.7622 67.7536 -171.2304 -52.4002 -1.6327 178.6267 179.7198 -0.0207 0.2724 -179.6029 178.919 -0.9563 0.5469 -179.0375 -179.6951 0.7205 1.1061 -178.6223 -179.0121 1.2596 -0.194 -179.8822 179.3473 -0.3409 -0.0227 179.6608 179.6978 -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 0 205.55419999999992 AuxInfo=1/0/N:7,6,9,8,14,10,11,12,13,1,5,3,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClOO1O1NCCC3CC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s3s8;s2s10;s4s11;s1s12s13;s6;s6;s7;s7;s9;s9;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051550 0.000000 5.042801 5.424886 0.000000 2.937010 4.757645 2.806262 0.000000 5.113350 2.659234 4.788741 5.467320 0.000000 6.073964 4.860575 2.861214 4.913486 2.895197 0.000000 6.781465 4.909309 4.273485 6.157802 2.499654 1.534805 0.000000 4.572565 3.633748 2.369531 3.666949 2.424850 1.501529 2.506321 0.000000 6.492693 4.137765 5.114907 6.410599 1.486129 2.524521 1.535935 2.885053 0.000000 4.067604 2.377264 3.597441 4.112840 1.379014 2.490610 2.806344 1.371784 2.480637 0.000000 4.114653 4.238802 1.207717 2.430450 3.771044 2.525794 3.811715 1.461531 4.345737 2.489408 0.000000 2.669065 1.361124 4.083888 3.565130 2.452640 3.858949 4.266709 2.468966 3.833359 1.492218 2.891769 0.000000 2.704656 3.768020 2.388462 1.199757 4.295179 3.939680 5.066825 2.575431 5.262072 2.929431 1.564096 2.484752 0.000000 1.698285 2.409832 3.647713 2.360517 3.693782 4.376994 5.135742 2.875468 4.961154 2.485574 2.571254 1.350822 1.487033 0.000000 6.536129 5.409365 3.208913 5.169242 3.373126 1.110381 2.187144 2.142718 2.874121 3.072858 2.973343 4.402128 4.316823 4.857990 0.000000 6.525186 5.646823 2.507542 5.025558 3.887277 1.112858 2.185770 2.149544 3.491026 3.336811 2.636809 4.560969 4.185705 4.868202 1.770623 0.000000 7.857020 5.968947 4.944493 7.059115 3.448886 2.180783 1.106148 3.460631 2.176681 3.870567 4.668427 5.348153 6.022286 6.194889 2.471691 2.566638 0.000000 6.788900 4.926120 4.445260 6.331655 2.843735 2.174941 1.108275 2.851268 2.182602 3.063072 4.022094 4.361235 5.223813 5.217829 3.092489 2.461329 1.769552 0.000000 6.920106 4.669664 5.442212 6.684951 2.113819 2.840891 2.185332 3.314066 1.116747 3.023084 4.708611 4.336402 5.609708 5.394783 2.743695 3.872578 2.481175 3.102564 0.000000 7.193236 4.559491 6.103765 7.381157 2.127580 3.494914 2.192957 3.885517 1.111235 3.331292 5.339806 4.532016 6.206166 5.758989 3.897702 4.343128 2.561188 2.486941 1.795722 0.000000 5.141415 2.278957 5.641577 6.010317 1.016307 3.889362 3.337735 3.320678 2.159876 2.078962 4.564733 2.619638 4.850532 3.965218 4.384921 4.843313 4.235764 3.502067 2.762442 2.347989 0.000000 2.557920 1.002801 5.959565 4.834464 3.659432 5.747172 5.883290 4.427293 5.139720 3.272346 4.794964 1.979094 4.018046 2.538573 6.284143 6.477778 6.953509 5.859140 5.642823 5.540209 3.233591 0.000000 0.9992535 0.4917331 0.3362286 -10.01513 -9.99432 -9.98343 -9.97800 -9.96665 -9.95924 -9.91585 -9.90948 -9.90585 -9.21499 -7.04012 -7.02667 -7.02647 -1.03322 -1.00226 -0.97186 -0.89396 -0.84731 -0.76870 -0.74244 -0.69434 -0.65298 -0.61301 -0.58569 -0.58327 -0.53347 -0.51153 -0.50107 -0.46742 -0.44246 -0.43261 -0.42133 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22.76832 31.50037 41.47269 41.53180 41.57242 217.77015 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 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 -100.73376 -18.84314 -18.76882 -18.75049 -14.04993 -10.01513 -9.99432 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0.29325 -0.18462 -0.17449 0.07432 -0.29263 0.11193 -0.10366 0.17426 -0.35294 0.32861 -0.00446 0.03264 0.15566 -0.12515 0.00191 -0.04098 0.06108 0.00932 0.00997 -0.04412 0.00538 0.00665 0.02264 -0.01863 0.00439 -0.00693 -0.00774 -0.02621 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22404 0.97450 1.00964 1.08972 0.92558 1.78723 1.79904 1.80263 0.22789 0.22706 0.22741 0.73369 0.88253 0.92146 0.58900 0.83038 0.94940 1.13223 0.85951 0.94333 0.89174 1.15621 1.02908 1.29231 0.36518 0.25135 0.50960 1.13245 0.85919 0.97639 0.83916 1.34499 1.08997 0.96767 0.40710 0.18615 0.32851 1.13248 0.85915 0.98158 0.83556 1.16255 1.28745 0.94628 0.23762 0.34044 0.31506 1.15911 0.83119 0.81859 0.74223 0.94916 0.99023 1.17330 0.09254 0.17488 0.45455 1.17421 0.81424 0.72025 0.64300 0.85620 0.91133 0.92486 0.07203 0.16638 0.22544 1.17425 0.81430 0.72223 0.62392 0.90840 0.85917 0.90563 0.16691 0.06267 0.17345 1.17420 0.81398 0.73964 0.38515 0.90303 0.89479 0.85250 -0.05028 -0.22496 0.26062 1.17434 0.81428 0.73246 0.62945 0.78380 0.89907 0.94221 0.09680 0.13484 0.19575 1.17433 0.81386 0.75948 0.38309 0.84351 0.94261 0.80487 -0.05937 -0.05583 0.18709 1.17447 0.81371 0.78309 0.38756 0.92687 0.87404 0.73030 0.19066 0.10418 0.16956 1.17438 0.81381 0.77527 0.24106 0.96355 0.77193 0.81777 -0.16537 -0.00328 0.17460 1.17453 0.81368 0.79131 0.33063 0.90424 0.89770 0.70750 0.07461 0.10278 0.13853 1.17422 0.81386 0.73106 0.72720 0.82808 0.91259 0.91313 -0.03746 0.23325 0.30982 0.50968 0.26279 0.50519 0.22496 0.51205 0.26889 0.51165 0.26205 0.50973 0.25883 0.51235 0.26315 0.49067 0.17311 0.46232 0.15791 5.4809 -6.6289 0.1983 8.6036 -84.1146 -90.2578 -86.8194 8.7342 -1.8480 -1.5148 2.9494 -3.1938 0.2445 8.7342 -1.8480 -1.5148 110.4824 -39.7209 -2.4398 22.8824 -21.0707 4.5443 14.1756 14.0117 -0.7852 -1.4625 -2534.0851 -1248.0175 -128.6550 -57.1809 -16.2526 -27.0707 -22.8898 5.8110 -4.0998 -597.6032 -445.2452 -231.5942 2.8706 -2.6578 -32.6860 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205.55419999999992 AuxInfo=1/0/N:7,6,9,8,14,10,11,12,13,1,5,3,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClOO1O1NCCC3CC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s3s8;s2s10;s4s11;s1s12s13;s6;s6;s7;s7;s9;s9;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051352 0.000000 5.299281 5.549169 0.000000 3.115488 4.844586 2.818195 0.000000 5.163720 2.650609 4.829631 5.562041 0.000000 6.256738 4.921989 2.910658 5.035537 2.900844 0.000000 6.911578 4.957934 4.358424 6.229475 2.477915 1.546856 0.000000 4.740365 3.701834 2.397978 3.752655 2.435693 1.518005 2.526836 0.000000 6.561552 4.119047 5.175668 6.530845 1.474323 2.547678 1.545542 2.909583 0.000000 4.158636 2.406082 3.649226 4.191271 1.375403 2.519409 2.824360 1.395780 2.487697 0.000000 4.287423 4.276139 1.273220 2.470431 3.755102 2.568512 3.845686 1.452241 4.361583 2.474869 0.000000 2.755817 1.386222 4.169127 3.647280 2.420597 3.891084 4.276217 2.501200 3.806780 1.478091 2.897084 0.000000 2.856249 3.788588 2.445234 1.259310 4.302808 4.009187 5.094380 2.608537 5.296954 2.932304 1.574874 2.492327 0.000000 1.828075 2.441032 3.725386 2.406241 3.692357 4.431161 5.163020 2.913779 4.970328 2.488994 2.576938 1.374644 1.469858 0.000000 6.733508 5.436219 3.207962 5.415897 3.400411 1.108876 2.191250 2.165197 2.896791 3.106133 3.029985 4.431496 4.458653 4.935088 0.000000 6.721206 5.725941 2.583725 5.071077 3.873920 1.104419 2.199650 2.146471 3.509545 3.352643 2.683035 4.594769 4.221716 4.911570 1.762978 0.000000 7.990084 5.995975 5.031965 7.160821 3.422436 2.193000 1.104552 3.481266 2.171699 3.883315 4.716937 5.350074 6.070839 6.225627 2.469255 2.598180 0.000000 6.899056 5.002989 4.567507 6.292892 2.784492 2.184433 1.105933 2.860728 2.174421 3.065168 4.046064 4.366947 5.187537 5.218841 3.095339 2.481544 1.783676 0.000000 6.983109 4.593845 5.462984 6.889258 2.124170 2.855498 2.186129 3.329333 1.109919 3.019689 4.720787 4.290981 5.685832 5.407582 2.764716 3.884953 2.468648 3.089961 0.000000 7.226460 4.540095 6.173852 7.454458 2.103272 3.511856 2.198365 3.904170 1.104868 3.331756 5.347385 4.496433 6.208971 5.749369 3.912048 4.358929 2.554392 2.478360 1.787548 0.000000 5.092712 2.198040 5.690516 6.047713 1.021809 3.922189 3.395266 3.336452 2.178975 2.061581 4.536368 2.537175 4.808605 3.909357 4.387569 4.882617 4.275388 3.582241 2.715326 2.402213 0.000000 2.461222 0.996902 6.037439 4.850279 3.645164 5.779443 5.913205 4.456080 5.115120 3.268004 4.784236 1.967833 3.977768 2.513933 6.285458 6.524770 6.965874 5.916101 5.565100 5.522037 3.163771 0.000000 0.9602337 0.4795836 0.3237015 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 27812 LenC2= 5001 LenP2D= 17132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.61D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1087.04820234350 -1086.31720245040 0.730999893101 -1086.93643889945 -0.619236449056 -1087.27207826266 -0.335639363212 -1087.29286938020 -0.020791117540 -1087.33416204497 -0.041292664766 -1087.33788438776 -0.003722342788 -1087.33845092630 -0.000566538539 -1087.33868014069 -0.000229214398 -1087.33870156884 -0.000021428146 -1087.33870414193 -0.000002573092 -1087.33871268817 -0.000008546240 -1087.33871284391 -0.000000155733 -1087.33871270903 0.000000134880 -1087.33871291423 -0.000000205207 -1087.33871295637 -0.000000042138 -1087.33871296178 -0.000000005407 -1087.33871296194 -0.000000000163 -1087.33871296196 -0.000000000021 -1087.33871296197 -0.000000000009 -1087.33871296 20 1.083982075533e+03 -4.539461272550e+03 1.378323215413e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.15633591e+00 -2.60802697e+00 7.80340663e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.052109941 -0.032784804 0.003245143 -0.005416342 -0.028152638 0.001716534 0.003900183 0.090073166 0.015197815 -0.073278415 0.047624391 -0.015837964 0.007530989 0.007607190 0.008434438 0.006215840 0.010145556 0.001410524 0.004505743 0.002873197 0.004314477 0.002990187 0.019847012 0.000270989 0.002814555 -0.006640380 -0.008440266 -0.013629046 -0.014589281 -0.002875585 -0.004143570 -0.088307315 -0.014977191 0.026275758 0.007355218 -0.000414900 0.072836883 -0.047572794 0.014622723 0.024844333 0.036966556 -0.002512420 0.001744223 0.000310326 0.000696694 -0.001283486 -0.003869170 -0.003198424 0.000063503 -0.001821576 -0.001690803 -0.001513033 -0.001678505 -0.001241933 0.000904372 0.000389327 0.004937736 -0.003820414 0.001190604 -0.001723172 -0.005283362 -0.003958271 -0.001295805 0.005851040 0.004992190 -0.000638610 0.090073166 0.024903535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1087.36143575649 -1087.36159300438 -0.000157247898 -1087.36151692781 0.000076076577 -1087.36159532273 -0.000078394920 -1087.36159868442 -0.000003361695 -1087.36169538489 -0.000096700465 -1087.36169548593 -0.000000101039 -1087.36169527448 0.000000211442 -1087.36169558854 -0.000000314057 -1087.36169560665 -0.000000018109 -1087.36169560717 -0.000000000518 -1087.36169560727 -0.000000000097 -1087.36169560729 -0.000000000022 -1087.36169560726 0.000000000029 -1087.36169561 14 1.083197416427e+03 -4.509041747993e+03 1.363513306412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 402653184 MDV= 311014720 LenX= 311014720 LenY= 310987383 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= 13530 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 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 -100.734276 -18.849482 -18.769568 -18.750309 -14.058496 -10.027827 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0.664825 0.687681 0.699167 0.720806 0.739856 0.761344 0.779478 0.788745 0.827326 0.838062 0.856055 0.858358 0.882011 0.890371 0.934083 0.945085 0.964002 0.996366 1.019060 1.062796 1.065454 1.082134 1.104517 1.107757 1.119818 1.140923 1.167524 1.191473 1.207256 1.304805 1.381544 1.461411 1.665611 1.680583 1.757027 5.850956 5.886182 5.899904 8.797894 22.242847 22.495082 22.527528 22.550832 22.592419 22.615096 22.641024 22.673630 22.754291 31.490059 41.465018 41.535300 41.565256 217.700186 137.016970 29.116384 29.116616 29.117034 22.045743 15.954677 15.954881 15.954060 15.953408 15.954701 15.959043 15.953336 15.957927 15.957084 21.398951 20.480145 20.497553 20.498898 2.561251 2.580001 2.700151 1.876597 2.419845 2.028131 1.486343 1.960432 1.794201 1.683799 1.680992 1.747908 1.665216 1.578633 1.581887 1.568272 1.325832 1.437243 1.291645 1.790572 1.724832 1.137240 2.249705 1.616516 2.104267 2.095770 1.626976 1.675276 1.680356 1.572151 1.896824 1.578519 2.410518 1.974591 2.491078 1.760605 2.357121 2.079478 2.774737 1.874378 2.055014 1.787120 1.400570 1.530211 1.398522 1.679855 1.343909 2.526125 1.409595 1.467962 1.224463 1.538657 1.853775 1.516886 1.543737 1.644149 1.403323 1.644356 1.711595 1.335530 2.020834 1.585310 1.541739 1.578885 1.510727 1.911266 2.032034 1.535466 2.113184 1.845844 2.105358 1.552553 2.165194 2.082844 1.798057 2.316742 2.103412 2.035220 2.578819 1.930450 2.383257 1.933646 2.983878 2.441001 2.498106 2.545192 2.688471 1.978764 2.583041 2.257401 2.383212 2.422694 2.479474 2.804567 2.519306 2.942768 2.601356 2.716672 2.365228 2.714646 2.762144 2.416375 2.704558 2.641121 2.706396 2.742619 2.907355 3.068848 2.779636 2.997168 2.882582 2.830502 2.840859 2.755282 2.721386 2.812986 3.054018 2.890406 2.967359 2.896516 3.530535 2.875411 2.743080 2.793895 3.906678 5.087670 5.115903 5.190670 16.514681 16.576289 16.509739 34.866612 57.415688 57.412427 57.405141 57.406405 57.397824 57.397605 57.391323 57.389804 57.387071 80.071414 105.846206 105.843497 105.841227 561.944062 1.083197416427D+03 PT1146.400S Mon Mar 5 19:51:46 2018 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 Cl O O O N C C C C C C C C C H H H H H H H H 0.054993 -0.430551 -0.131592 -0.098154 -0.385768 -0.507926 -0.410929 0.251323 -0.402999 0.206361 -0.154442 0.436271 0.064481 -0.605755 0.227537 0.269848 0.219059 0.226304 0.231445 0.224506 0.336217 0.379770 0.00000 -10.02783 -10.00395 -9.99385 -9.98491 -9.98408 -9.96472 -9.92256 -9.92165 -9.91298 -9.21269 -7.03837 -7.02496 -7.02433 -1.03263 -0.96761 -0.93455 -0.90299 -0.82005 -0.77194 -0.74618 -0.70232 -0.66035 -0.61992 -0.59007 -0.58680 -0.53593 -0.51514 -0.50131 -0.46958 -0.44851 -0.43466 -0.41923 -0.41062 -0.40083 -0.39631 -0.38447 -0.37217 -0.36623 -0.35775 -0.35327 -0.32607 -0.31904 -0.31698 -0.30532 -0.30402 -0.30179 -0.24263 -0.22978 -0.19736 -0.19587 -0.14493 -0.05036 -0.03567 -0.02905 0.01045 0.05318 0.06879 0.08350 0.08845 0.11170 0.11517 0.11827 0.13937 0.14849 0.15194 0.15364 0.17380 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9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97498 1.00992 1.09154 0.93114 1.78738 1.79661 1.80292 0.22851 0.22765 0.22775 0.72717 0.84647 0.92077 0.66688 0.82723 0.97396 1.13227 0.85948 0.94541 0.89811 1.15472 1.01669 1.29288 0.35747 0.26035 0.51363 1.13257 0.85910 0.98090 0.86817 1.34171 1.04964 0.95869 0.42143 0.20998 0.34869 1.13259 0.85905 0.98634 0.86359 1.13835 1.27834 0.92926 0.25842 0.35052 0.33094 1.15908 0.83121 0.81728 0.73854 0.95442 0.99311 1.17061 0.08638 0.18480 0.45775 1.17423 0.81424 0.72138 0.64539 0.84674 0.91194 0.92622 0.08262 0.16777 0.21266 1.17426 0.81430 0.72202 0.63017 0.90807 0.85102 0.90798 0.17100 0.05603 0.17861 1.17425 0.81400 0.74121 0.39004 0.90157 0.88218 0.84549 -0.05467 -0.24717 0.26134 1.17432 0.81428 0.73300 0.62925 0.78334 0.90312 0.94538 0.09053 0.12750 0.19346 1.17435 0.81385 0.76053 0.38798 0.84411 0.93979 0.80167 -0.05988 -0.06982 0.19477 1.17455 0.81374 0.77958 0.43514 0.91022 0.85922 0.72209 0.19960 0.08588 0.19139 1.17443 0.81382 0.77543 0.28469 0.96012 0.76809 0.80599 -0.17387 -0.00034 0.19219 1.17460 0.81374 0.78977 0.35528 0.89178 0.88596 0.69905 0.07345 0.08011 0.16155 1.17441 0.81384 0.72865 0.77669 0.78638 0.88182 0.89663 -0.05682 0.21854 0.28694 0.50963 0.26005 0.50769 0.22193 0.51255 0.26861 0.51227 0.25649 0.51196 0.25457 0.51424 0.25613 0.48624 0.16512 0.46351 0.15704 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 Cl O O O N C C C C C C C C C H H H H H H H H -0.008723 -0.431018 -0.170891 -0.127411 -0.393181 -0.503201 -0.413463 0.291775 -0.394187 0.212664 -0.171424 0.399465 0.074702 -0.507080 0.230319 0.270382 0.218843 0.231238 0.233470 0.229635 0.348637 0.379446 0.00000 2.49236605e+00 -2.73273659e+00 -8.43940025e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3350 -6.9459 -0.2145 9.4034 -85.3873 -92.3702 -86.7288 8.7840 -0.3194 -0.0270 2.7748 -4.2081 1.4333 8.7840 -0.3194 -0.0270 124.3405 -39.1717 -3.5430 27.4956 -20.1639 -3.8818 15.7205 15.7955 -0.5205 1.0598 -2608.8046 -1349.3936 -117.1024 -75.7136 12.2761 -46.7696 -3.5822 13.5549 -3.6682 -625.1285 -451.8637 -240.8237 -3.9023 5.3320 -43.5931 0 -1087.3616956 9.7E-9 4.725E-5 2.0630061,-3.1286376,1.0656315,6.5306662,-0.2374611,-0.020045 C01 [X(C9H8Cl1N1O3)] 2.492366 -2.7327366 -0.084394 @ -0.000020144 0.000029344 -0.000001793 -0.000038186 -0.000091723 -0.000040226 -0.000028729 -0.000121156 -0.000017436 0.000031992 -0.000020417 -0.000007741 -0.000014025 0.000007329 0.000011336 0.000042143 0.000040991 0.000007254 0.000006955 -0.000023656 -0.000007190 -0.000076318 -0.000009447 -0.000073534 0.000020996 0.000003394 -0.000022058 -0.000046188 0.000016892 -0.000021134 0.000116006 0.000191756 0.000093079 0.000041660 0.000044210 0.000095491 -0.000037624 0.000034874 -0.000032600 -0.000033528 -0.000079913 0.000024138 0.000004933 -0.000038016 -0.000001774 -0.000003938 -0.000016589 -0.000004763 0.000003811 -0.000010545 -0.000009499 -0.000009154 -0.000015182 -0.000012935 0.000013274 -0.000022235 0.000012784 -0.000006041 0.000001923 0.000034398 -0.000027743 0.000008900 -0.000015583 0.000059849 0.000069267 -0.000010213 205.55419999999992 AuxInfo=1/0/N:7,6,9,8,14,10,11,12,13,1,5,3,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClOO1O1NCCC3CC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s3s8;s2s10;s4s11;s1s12s13;s6;s6;s7;s7;s9;s9;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000264918 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 205.55419999999992 0 1 AuxInfo=1/0/N:7,6,9,8,14,10,11,12,13,1,5,3,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClOO1O1NCCC3CC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s3s8;s2s10;s4s11;s1s12s13;s6;s6;s7;s7;s9;s9;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15647.inp" -scrdir="/scratch/" chk=000264918-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 000264918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 2 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 (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| 0.000201 0.000052 0.013497 0.004072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.062799e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 974.9693624057 164 380 164 55 55 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 22 22 22 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 0 205.55419999999992 AuxInfo=1/0/N:7,6,9,8,14,10,11,12,13,1,5,3,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClOO1O1NCCC3CC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s3s8;s2s10;s4s11;s1s12s13;s6;s6;s7;s7;s9;s9;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051353 0.000000 5.299280 5.549168 0.000000 3.115487 4.844585 2.818194 0.000000 5.163721 2.650610 4.829631 5.562040 0.000000 6.256738 4.921989 2.910658 5.035537 2.900843 0.000000 6.911578 4.957934 4.358424 6.229475 2.477915 1.546856 0.000000 4.740365 3.701833 2.397978 3.752654 2.435693 1.518005 2.526837 0.000000 6.561553 4.119048 5.175667 6.530844 1.474323 2.547678 1.545541 2.909583 0.000000 4.158636 2.406081 3.649225 4.191271 1.375404 2.519409 2.824361 1.395779 2.487698 0.000000 4.287423 4.276139 1.273220 2.470430 3.755102 2.568513 3.845687 1.452241 4.361583 2.474869 0.000000 2.755818 1.386222 4.169126 3.647279 2.420597 3.891083 4.276217 2.501199 3.806780 1.478090 2.897084 0.000000 2.856249 3.788588 2.445233 1.259309 4.302809 4.009187 5.094380 2.608537 5.296954 2.932305 1.574874 2.492327 0.000000 1.828074 2.441031 3.725386 2.406241 3.692357 4.431161 5.163020 2.913778 4.970328 2.488994 2.576938 1.374643 1.469858 0.000000 6.733508 5.436219 3.207963 5.415897 3.400411 1.108876 2.191250 2.165198 2.896790 3.106134 3.029986 4.431496 4.458654 4.935089 0.000000 6.721206 5.725941 2.583724 5.071076 3.873921 1.104419 2.199651 2.146472 3.509545 3.352643 2.683035 4.594768 4.221716 4.911570 1.762978 0.000000 7.990085 5.995975 5.031966 7.160821 3.422435 2.193000 1.104552 3.481267 2.171698 3.883315 4.716938 5.350074 6.070840 6.225627 2.469255 2.598181 0.000000 6.899057 5.002989 4.567507 6.292892 2.784492 2.184433 1.105933 2.860729 2.174421 3.065168 4.046065 4.366948 5.187538 5.218841 3.095340 2.481545 1.783675 0.000000 6.983109 4.593844 5.462983 6.889257 2.124170 2.855498 2.186129 3.329333 1.109919 3.019689 4.720787 4.290981 5.685832 5.407581 2.764716 3.884953 2.468648 3.089960 0.000000 7.226459 4.540095 6.173851 7.454457 2.103272 3.511855 2.198365 3.904170 1.104867 3.331755 5.347385 4.496433 6.208971 5.749368 3.912048 4.358929 2.554391 2.478360 1.787548 0.000000 5.092713 2.198041 5.690516 6.047713 1.021809 3.922189 3.395267 3.336452 2.178976 2.061582 4.536369 2.537175 4.808606 3.909357 4.387570 4.882618 4.275388 3.582242 2.715325 2.402212 0.000000 2.461223 0.996902 6.037438 4.850279 3.645164 5.779443 5.913205 4.456080 5.115120 3.268004 4.784236 1.967833 3.977769 2.513933 6.285458 6.524770 6.965874 5.916101 5.565099 5.522036 3.163771 0.000000 C9H8ClNO3 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 0 205.55419999999992 AuxInfo=1/0/N:7,6,9,8,14,10,11,12,13,1,5,3,2,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,14.1/rA:22ClOO1O1NCCC3CC3C3C3C3C3HHHHHHHH/rB:;;;;;s6;s6;s5s7;s5s8;s3s8;s2s10;s4s11;s1s12s13;s6;s6;s7;s7;s9;s9;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9602339 0.4795836 0.3237015 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= 5460 NPrTT= 27812 LenC2= 5001 LenP2D= 17132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.61D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1087.05295913994 -1085.52067838045 1.532280759489 -1086.67939492007 -1.158716539611 -1087.30737330537 -0.627978385307 -1087.22822773862 0.079145566749 -1087.27096476949 -0.042737030865 -1087.35394752208 -0.082982752596 -1087.35976664955 -0.005819127463 -1087.36146669591 -0.001700046359 -1087.36155860039 -0.000091904484 -1087.36156038118 -0.000001780786 -1087.36166489094 -0.000104509763 -1087.36166487616 0.000000014775 -1087.36166483015 0.000000046013 -1087.36166507424 -0.000000244084 -1087.36166512642 -0.000000052185 -1087.36166513003 -0.000000003604 -1087.36166513034 -0.000000000313 -1087.36166513062 -0.000000000282 -1087.36166513060 0.000000000023 -1087.36166513063 -0.000000000029 -1087.36166513 21 1.083197337137e+03 -4.509041588571e+03 1.363513223898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 402653184 MDV= 311014452 LenX= 311014452 LenY= 310987115 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789920. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.69D-15 1.45D-09 XBig12= 1.12D+03 2.51D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.69D-15 1.45D-09 XBig12= 4.70D+02 3.56D+00. 66 vectors produced by pass 2 Test12= 8.69D-15 1.45D-09 XBig12= 1.02D+00 1.69D-01. 66 vectors produced by pass 3 Test12= 8.69D-15 1.45D-09 XBig12= 1.00D-03 4.52D-03. 52 vectors produced by pass 4 Test12= 8.69D-15 1.45D-09 XBig12= 2.21D-07 4.34D-05. 13 vectors produced by pass 5 Test12= 8.69D-15 1.45D-09 XBig12= 2.23D-11 3.63D-07. 2 vectors produced by pass 6 Test12= 8.69D-15 1.45D-09 XBig12= 3.22D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 331 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.799 -12.197 158.785 -2.455 0.278 59.830 324.254 -79.684 520.474 -7.946 2.544 94.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT918.700S Mon Mar 5 19:55:47 2018 -100.73427 -18.84949 -18.76957 -18.75031 -14.05850 -10.02783 -10.00395 -9.99386 -9.98492 -9.98409 -9.96472 -9.92257 -9.92165 -9.91298 -9.21268 -7.03837 -7.02495 -7.02432 -1.03264 -0.96762 -0.93455 -0.90299 -0.82005 -0.77194 -0.74618 -0.70232 -0.66035 -0.61992 -0.59007 -0.58680 -0.53593 -0.51514 -0.50131 -0.46958 -0.44851 -0.43466 -0.41924 -0.41062 -0.40083 -0.39631 -0.38447 -0.37217 -0.36623 -0.35775 -0.35327 -0.32607 -0.31904 -0.31698 -0.30532 -0.30402 -0.30178 -0.24264 -0.22978 -0.19737 -0.19587 -0.14493 -0.05037 -0.03567 -0.02906 0.01045 0.05318 0.06879 0.08350 0.08845 0.11170 0.11516 0.11828 0.13938 0.14849 0.15193 0.15363 0.17381 0.18191 0.18997 0.20443 0.21569 0.23498 0.24202 0.24754 0.25802 0.26672 0.26918 0.28334 0.28946 0.30651 0.31924 0.32133 0.33757 0.34108 0.35797 0.37061 0.37812 0.38722 0.40141 0.41314 0.42468 0.43289 0.43932 0.45278 0.46860 0.48294 0.50605 0.51716 0.53004 0.53880 0.55444 0.55872 0.57430 0.58687 0.63646 0.65321 0.66483 0.68769 0.69916 0.72081 0.73987 0.76135 0.77947 0.78875 0.82731 0.83807 0.85606 0.85835 0.88202 0.89033 0.93409 0.94509 0.96399 0.99634 1.01905 1.06275 1.06546 1.08214 1.10451 1.10776 1.11978 1.14089 1.16751 1.19149 1.20725 1.30480 1.38153 1.46142 1.66560 1.68066 1.75707 5.85098 5.88618 5.89989 8.79790 22.24284 22.49508 22.52752 22.55083 22.59242 22.61508 22.64102 22.67362 22.75428 31.49005 41.46501 41.53529 41.56526 217.70020 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 Cl O O O N C C C C C C C C C H H H H H H H H -0.008654 -0.430985 -0.170882 -0.127440 -0.393262 -0.503195 -0.413302 0.291650 -0.394175 0.212831 -0.171455 0.399249 0.074804 -0.507064 0.230321 0.270382 0.218807 0.231201 0.233454 0.229618 0.348640 0.379456 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O O O N C C C C C C C C C -0.008654 -0.051529 -0.170882 -0.127440 -0.044622 -0.002493 0.036706 0.291650 0.068898 0.212831 -0.171455 0.399249 0.074804 -0.507064 0.00000 1.95412202e+00 -3.14120499e+00 -2.79880160e-02 1.70799002e+02 -1.21965137e+01 1.58785367e+02 -2.45496757e+00 2.78137916e-01 5.98300312e+01 -6.3908 0.0000 0.0006 0.0012 4.6636 7.9078 60.6882 79.4049 98.4923 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 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 60.6832 79.4019 98.4894 144.2002 183.9680 205.9703 245.4635 264.6730 292.5740 313.1543 338.8824 354.0693 391.6847 454.6022 466.3998 491.9879 548.5442 567.4335 570.5733 588.8443 610.4907 692.1483 716.5142 773.9914 825.7197 848.0630 866.0089 896.5457 932.9742 990.1887 1066.1091 1077.4553 1106.0189 1171.2880 1174.9393 1180.7947 1196.2544 1258.8922 1271.5346 1292.4052 1331.8779 1346.3496 1366.2280 1403.3631 1459.5399 1466.5687 1474.2139 1522.1955 1532.8880 1580.9168 1598.4454 1632.9191 2963.8895 2978.7552 3007.2536 3049.7222 3053.6590 3074.5131 3462.6965 3549.8071 7.4908 7.4073 3.4010 5.1641 10.4178 5.6702 4.2587 4.0696 12.8883 2.5370 4.9559 11.4522 9.3012 6.8798 3.7301 3.5577 1.7547 1.2829 2.5558 4.7010 3.8957 9.4021 3.8269 8.0984 4.1364 4.1604 1.8534 2.2086 3.5416 2.7613 3.1462 2.4087 2.3062 2.0416 1.9340 2.2091 1.4420 1.3486 2.2115 1.8343 1.3283 1.3965 2.6214 2.2131 1.1224 1.1076 1.1233 2.6920 5.7357 12.3897 7.8132 8.6655 1.0669 1.0679 1.0619 1.0949 1.0930 1.1040 1.0646 1.0778 0.0163 0.0275 0.0194 0.0633 0.2077 0.1417 0.1512 0.1680 0.6500 0.1466 0.3353 0.8459 0.8407 0.8377 0.4781 0.5074 0.3111 0.2434 0.4902 0.9604 0.8555 2.6538 1.1576 2.8584 1.6616 1.7630 0.8189 1.0459 1.8163 1.5951 2.1069 1.6475 1.6622 1.6503 1.5730 1.8147 1.2158 1.2593 2.1066 1.8052 1.3882 1.4914 2.8830 2.5680 1.4087 1.4036 1.4383 3.6751 7.9407 18.2444 11.7618 13.6136 5.5221 5.5826 5.6579 6.0000 6.0051 6.1485 7.5211 8.0021 0.0253 0.8470 0.2644 0.5773 0.1205 0.7400 2.1940 2.4595 2.3176 7.3347 17.0872 5.0263 0.0969 0.4286 14.3823 8.9980 58.6656 172.4911 22.2633 8.6308 11.5743 0.6588 28.6481 64.2697 0.7011 1.3792 1.3942 0.4792 6.0326 23.9130 40.3384 32.4084 16.3193 119.3863 35.1388 47.3622 35.4223 13.1840 41.7843 6.6114 25.7183 43.2268 10.2516 15.1596 9.1738 27.5411 15.4523 455.4462 104.9855 73.0640 69.5076 16.4350 46.2340 24.2061 24.5211 23.8679 28.4031 38.8191 59.2218 114.9194 17 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