Gaussian 09 GINC-KIMIK2033 CBGUSER 000194009 EM64L-G09RevD.01 21-Oct-2017 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 243.58229999999986 0 1 AuxInfo=1/0/N:17,14,15,12,11,9,13,7,10,8,16,1,6,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1/rA:26ClOOO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s5;s2s5;s8;s6s9;s7;s7;s1s11;s12;s13s14;s3s4s10;s2;s9;s11;s12;s14;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4731.inp" -scrdir="/scratch/" chk=000194009.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194009 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 17 17 17 13 8 17 16 26 16 6 7 8 10 11 12 9 10 18 16 13 19 14 20 15 15 21 22 23 24 25 1.723 1.3596 1.4599 1.384 0.9956 1.2056 1.3677 1.4418 1.4227 1.3624 1.4072 1.4052 1.3896 1.4354 1.0713 1.4711 1.394 1.0959 1.3976 1.0937 1.3982 1.3973 1.0913 1.0898 1.0943 1.0977 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 8 16 6 6 7 5 5 5 11 2 2 5 8 8 10 6 6 9 7 7 13 7 7 14 1 1 11 12 12 15 13 13 14 3 3 4 2 2 2 23 23 24 2 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 26 7 8 8 10 11 12 12 5 9 9 10 18 18 9 16 16 13 19 19 14 20 20 11 15 15 15 21 21 14 22 22 4 10 10 23 24 25 24 25 25 114.4082 111.7496 120.9209 109.8329 129.2324 106.559 119.2355 119.7422 121.0222 117.6825 134.6821 107.6345 104.8346 129.7646 125.3994 111.1364 122.1505 126.7131 117.8569 121.1092 121.0323 119.2903 121.0059 119.7037 118.7189 118.8733 122.4077 120.8424 119.457 119.7004 118.5789 120.5911 120.8299 119.3681 109.3523 131.2795 110.1508 101.438 109.8104 111.445 111.9801 111.5268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 8 8 8 26 26 7 8 6 6 8 8 6 6 7 7 5 5 5 5 12 12 5 5 11 11 2 2 5 5 8 8 18 18 6 6 9 9 7 7 19 19 7 7 20 20 1 1 11 11 12 12 21 21 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 17 17 17 16 16 6 6 7 7 7 7 8 8 8 8 10 10 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 9 23 24 25 4 10 10 10 11 12 11 12 2 9 2 9 9 16 13 19 13 19 14 20 14 20 10 18 10 18 6 16 6 16 3 4 3 4 1 15 1 15 15 21 15 21 14 22 14 22 13 22 13 22 171.5864 -8.0228 -59.2996 -177.4366 64.4769 0.1402 -179.9602 179.2903 0.5219 16.5656 -163.5428 -164.9301 14.9615 179.7951 -0.4965 1.1591 -179.1325 -0.3601 179.7053 179.6031 -0.8547 -0.2871 179.2551 -179.4264 0.6849 0.4633 -179.4255 179.8953 -0.5249 0.2584 179.8382 0.0578 179.9887 -179.546 0.385 178.6586 -1.4578 -1.2654 178.6182 -179.9303 -0.0583 0.5271 -179.6009 -0.2958 179.861 179.5945 -0.2487 -179.9084 -0.0175 0.2198 -179.8893 -0.0382 -179.9288 179.8047 -0.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6783 LenP2D= 22341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.51D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00802 0.01144 0.01368 0.01576 0.01775 0.01806 0.01894 0.01904 0.02010 0.02027 0.02074 0.02087 0.02110 0.02118 0.02123 0.02132 0.02144 0.03895 0.04583 0.06067 0.10098 0.10571 0.15261 0.15657 0.16000 0.16001 0.16005 0.16013 0.16030 0.16051 0.16652 0.18861 0.21908 0.23599 0.23749 0.23974 0.24830 0.24999 0.25000 0.25156 0.25566 0.26048 0.28293 0.30618 0.33918 0.33991 0.34307 0.34329 0.34364 0.34672 0.34805 0.36083 0.36962 0.37409 0.38115 0.38944 0.40545 0.41676 0.41857 0.44364 0.44864 0.45502 0.45932 0.46391 0.47783 0.48559 0.51078 0.51124 0.53055 0.56118 0.94067 RFO step: Lambda=-4.92753492D-07. 1 2 3 0.00146415 0.00000219 0.00000000 0.00000134 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.44517 2.60538 2.78877 2.66944 1.87980 2.36096 2.64116 2.71527 2.65163 2.58083 2.68085 2.67798 2.64363 2.70337 2.05056 2.78861 2.65015 2.06224 2.66767 2.05959 2.66343 2.66860 2.06919 2.06603 2.08887 2.07629 2.08878 2.00179 1.89064 2.06592 1.93570 2.28156 1.82182 2.05131 2.12591 2.10597 2.10422 2.30033 1.87863 1.82423 2.25119 2.20776 1.96439 2.09320 2.22560 2.06456 2.08790 2.13073 2.07859 2.10258 2.10202 2.06688 2.07451 2.14180 2.11928 2.08172 2.08219 2.05618 2.10845 2.11856 2.13194 1.92151 2.22974 1.92502 1.83583 1.92507 1.92614 1.92372 1.92646 -3.13090 0.01083 -1.07342 3.13291 1.05564 0.00017 -3.14146 3.13872 0.00032 -0.00856 3.13245 3.12911 -0.01308 3.14075 -0.00095 0.00286 -3.13884 0.00044 -3.14148 -3.14101 0.00044 0.00117 -3.14057 3.14077 -0.00089 -0.00143 3.14009 -3.14059 0.00030 0.00113 -3.14116 -0.00100 3.14094 3.14127 0.00002 -3.14090 0.00065 0.00032 -3.14131 -3.14148 -0.00022 0.00025 3.14151 0.00076 -3.14139 -3.14077 0.00028 3.14083 -0.00023 -0.00043 -3.14149 0.00016 3.14121 -3.14088 0.00017 0.00006 0.00009 -0.00001 -0.00005 0.00004 0.00010 -0.00010 -0.00006 -0.00006 0.00007 0.00000 -0.00003 -0.00008 0.00000 -0.00004 -0.00022 -0.00012 0.00002 -0.00007 0.00001 -0.00008 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00003 0.00000 -0.00009 -0.00011 0.00015 -0.00004 -0.00014 -0.00004 0.00001 0.00003 0.00003 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00006 -0.00005 0.00000 -0.00006 0.00001 0.00006 -0.00002 0.00001 0.00001 -0.00004 -0.00004 0.00008 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00001 -0.00012 0.00002 0.00010 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00005 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00007 0.00004 0.00009 0.00007 0.00018 -0.00009 -0.00001 -0.00006 0.00011 -0.00004 0.00000 0.00008 -0.00006 -0.00003 -0.00020 -0.00008 0.00002 -0.00003 -0.00001 -0.00007 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00007 -0.00036 0.00022 -0.00001 -0.00022 0.00003 0.00000 -0.00002 0.00002 -0.00009 0.00006 0.00004 -0.00003 0.00006 -0.00003 -0.00003 -0.00005 0.00009 -0.00001 -0.00004 0.00006 -0.00005 -0.00002 0.00007 -0.00003 0.00001 0.00002 0.00002 0.00006 -0.00008 0.00000 0.00001 -0.00001 -0.00028 0.00022 0.00006 0.00003 -0.00001 -0.00003 0.00010 -0.00006 -0.00002 -0.00143 -0.00198 0.00160 0.00147 0.00152 -0.00045 0.00033 0.00070 -0.00015 0.00269 0.00291 0.00373 0.00396 0.00014 0.00057 -0.00084 -0.00041 -0.00033 0.00004 0.00002 -0.00005 -0.00020 -0.00027 -0.00001 -0.00015 0.00022 0.00008 -0.00023 0.00008 -0.00073 -0.00042 0.00068 0.00027 0.00038 -0.00003 -0.00093 -0.00008 -0.00050 0.00035 0.00002 0.00010 0.00009 0.00017 -0.00013 0.00003 0.00000 0.00017 0.00006 0.00004 -0.00002 -0.00004 0.00004 0.00006 -0.00013 -0.00011 0.00006 0.00009 -0.00003 0.00004 0.00007 0.00014 -0.00030 -0.00007 -0.00003 0.00010 0.00004 -0.00006 -0.00020 0.00009 -0.00002 -0.00046 -0.00012 0.00003 -0.00008 0.00003 -0.00004 0.00003 0.00000 -0.00004 -0.00006 -0.00001 -0.00003 -0.00012 -0.00038 -0.00039 0.00050 -0.00011 -0.00043 -0.00018 0.00005 0.00013 0.00021 0.00003 -0.00024 -0.00002 -0.00003 0.00005 0.00019 -0.00015 -0.00004 -0.00015 -0.00004 0.00020 -0.00007 0.00004 0.00003 -0.00008 -0.00007 0.00014 0.00004 -0.00003 -0.00002 -0.00008 0.00010 -0.00002 -0.00034 0.00008 0.00026 0.00003 -0.00019 -0.00017 0.00011 0.00009 0.00011 -0.00090 -0.00152 0.00155 0.00151 0.00158 0.00034 -0.00033 -0.00019 -0.00019 -0.00269 -0.00264 -0.00269 -0.00264 -0.00013 0.00036 -0.00013 0.00036 -0.00004 -0.00014 0.00011 0.00017 0.00006 0.00012 -0.00005 0.00020 0.00000 0.00025 0.00020 0.00049 -0.00036 -0.00008 0.00026 0.00036 -0.00002 0.00009 0.00047 -0.00025 0.00036 -0.00036 -0.00002 -0.00015 -0.00008 -0.00021 0.00002 -0.00003 -0.00023 -0.00028 0.00003 -0.00005 0.00017 0.00008 -0.00010 -0.00002 -0.00005 0.00003 0.00021 0.00016 0.00001 0.00013 0.00014 0.00031 -0.00039 -0.00008 -0.00010 0.00021 0.00000 -0.00005 -0.00012 0.00003 -0.00005 -0.00065 -0.00020 0.00006 -0.00011 0.00002 -0.00011 -0.00003 -0.00001 -0.00004 -0.00007 -0.00003 -0.00002 -0.00019 -0.00073 -0.00017 0.00049 -0.00032 -0.00040 -0.00017 0.00003 0.00014 0.00011 0.00009 -0.00020 -0.00005 0.00003 0.00002 0.00016 -0.00021 0.00005 -0.00016 -0.00009 0.00025 -0.00012 0.00002 0.00010 -0.00010 -0.00006 0.00016 0.00007 0.00003 -0.00010 -0.00008 0.00011 -0.00003 -0.00062 0.00030 0.00032 0.00006 -0.00020 -0.00020 0.00021 0.00003 0.00009 -0.00233 -0.00350 0.00316 0.00299 0.00310 -0.00012 0.00000 0.00050 -0.00034 0.00000 0.00027 0.00104 0.00132 0.00002 0.00094 -0.00097 -0.00005 -0.00038 -0.00010 0.00013 0.00012 -0.00014 -0.00014 -0.00006 0.00005 0.00022 0.00033 -0.00003 0.00057 -0.00109 -0.00049 0.00094 0.00063 0.00036 0.00006 -0.00046 -0.00033 -0.00014 -0.00001 0.00000 -0.00005 0.00001 -0.00004 -0.00012 0.00000 -0.00023 -0.00012 0.00009 -0.00001 0.00015 0.00005 -0.00006 0.00004 -0.00017 -0.00007 3.44538 2.60555 2.78878 2.66957 1.87994 2.36127 2.64077 2.71520 2.65153 2.58105 2.68085 2.67792 2.64351 2.70340 2.05051 2.78795 2.64995 2.06230 2.66756 2.05961 2.66332 2.66857 2.06918 2.06600 2.08880 2.07626 2.08876 2.00160 1.88990 2.06575 1.93619 2.28123 1.82142 2.05113 2.12594 2.10611 2.10434 2.30042 1.87843 1.82418 2.25122 2.20778 1.96454 2.09299 2.22565 2.06440 2.08781 2.13098 2.07846 2.10260 2.10213 2.06678 2.07445 2.14195 2.11934 2.08176 2.08209 2.05610 2.10856 2.11853 2.13132 1.92181 2.23006 1.92508 1.83563 1.92487 1.92635 1.92375 1.92655 -3.13323 0.00733 -1.07026 3.13590 1.05873 0.00005 -3.14146 3.13922 -0.00003 -0.00855 3.13272 3.13015 -0.01176 3.14077 -0.00001 0.00190 -3.13888 0.00006 -3.14158 -3.14088 0.00057 0.00103 -3.14071 3.14071 -0.00084 -0.00121 3.14042 -3.14061 0.00087 0.00005 3.14153 -0.00007 3.14157 -3.14155 0.00008 -3.14136 0.00032 0.00018 -3.14132 -3.14148 -0.00027 0.00026 3.14147 0.00064 -3.14139 -3.14100 0.00016 3.14092 -0.00023 -0.00029 -3.14144 0.00010 3.14125 -3.14106 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000046 0.007099 0.001464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.413653e-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 R24 R25 R26 R27 1 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 11 11 12 12 13 14 14 15 17 17 17 13 8 17 16 26 16 6 7 8 10 11 12 9 10 18 16 13 19 14 20 15 15 21 22 23 24 25 1.8231 1.3787 1.4758 1.4126 0.9947 1.2494 1.3976 1.4369 1.4032 1.3657 1.4186 1.4171 1.3989 1.4306 1.0851 1.4757 1.4024 1.0913 1.4117 1.0899 1.4094 1.4122 1.095 1.0933 1.1054 1.0987 1.1053 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 8 16 6 6 7 5 5 5 11 2 2 5 8 8 10 6 6 9 7 7 13 7 7 14 1 1 11 12 12 15 13 13 14 3 3 4 2 2 2 23 23 24 2 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 26 7 8 8 10 11 12 12 5 9 9 10 18 18 9 16 16 13 19 19 14 20 20 11 15 15 15 21 21 14 22 22 4 10 10 23 24 25 24 25 25 114.694 108.3254 118.3685 110.9076 130.7236 104.3828 117.5313 121.8055 120.6632 120.5631 131.7991 107.6378 104.5207 128.9838 126.4955 112.5511 119.9315 127.5174 118.2907 119.6276 122.0817 119.0942 120.4688 120.437 118.4236 118.8606 122.7159 121.4255 119.274 119.3004 117.8105 120.805 121.3845 122.1509 110.0942 127.7549 110.2955 105.1852 110.2987 110.3595 110.2208 110.3783 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 8 8 8 26 26 7 8 6 6 8 8 6 6 7 7 5 5 5 5 12 12 5 5 11 11 2 2 5 5 8 8 18 18 6 6 9 9 7 7 19 19 7 7 20 20 1 1 11 11 12 12 21 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 8 8 17 17 17 16 16 6 6 7 7 7 7 8 8 8 8 10 10 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 9 23 24 25 4 10 10 10 11 12 11 12 2 9 2 9 9 16 13 19 13 19 14 20 14 20 10 18 10 18 6 16 6 16 3 4 3 4 1 15 1 15 15 21 15 21 14 22 14 22 13 22 13 -179.3874 0.6206 -61.5024 179.5025 60.4835 0.0095 -179.9926 179.8353 0.0181 -0.4902 179.476 179.2846 -0.7492 179.952 -0.0544 0.1641 -179.8422 0.025 -179.9933 -179.9666 0.0255 0.0668 -179.9411 179.9528 -0.0512 -0.082 179.914 -179.9423 0.0175 0.065 180.0248 -0.0574 179.9625 -180.0186 0.0014 -179.9604 0.0374 0.0183 -179.9839 -179.9937 -0.0126 0.0144 179.9955 0.0434 -179.9881 -179.9526 0.0159 179.9561 -0.0129 -0.0249 -179.9939 0.0091 179.9779 -179.9594 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.58229999999986 AuxInfo=1/0/N:17,14,15,12,11,9,13,7,10,8,16,1,6,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1/rA:26ClOOO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s5;s2s5;s8;s6s9;s7;s7;s1s11;s12;s13s14;s3s4s10;s2;s9;s11;s12;s14;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.891522 0.000000 8.851836 5.326488 0.000000 7.484202 6.031356 2.237267 0.000000 5.143224 2.381095 4.489160 4.310557 0.000000 5.334479 3.541839 3.618684 3.001846 1.367691 0.000000 3.985255 2.967546 5.889850 5.425619 1.441797 2.444571 0.000000 6.486842 1.359589 4.132579 4.674646 1.422657 2.283601 2.587922 0.000000 7.343152 2.537052 2.792266 3.740634 2.269993 2.308003 3.681267 1.389637 0.000000 6.687001 3.592169 2.330004 2.440880 2.188361 1.362428 3.563696 2.238929 1.435384 0.000000 2.687005 4.340079 6.463137 5.512135 2.457834 2.853445 1.407232 3.809155 4.684007 4.181747 0.000000 4.505888 2.787825 6.892159 6.695024 2.462390 3.699464 1.405152 3.055919 4.380322 4.631215 2.448044 0.000000 1.723000 5.243159 7.854461 6.846390 3.719621 4.239882 2.399288 4.973510 5.983489 5.565636 1.393950 2.782901 0.000000 3.985919 4.091060 8.213887 7.822566 3.737415 4.851666 2.418560 4.446905 5.764338 5.915647 2.814216 1.397632 2.403533 0.000000 2.692668 5.172012 8.651589 7.903984 4.243375 5.085431 2.801599 5.258147 6.461465 6.322578 2.446908 2.430733 1.398242 1.397350 0.000000 7.552900 5.005691 1.383962 1.205603 3.600317 2.480643 4.893993 3.673678 2.597932 1.471128 5.274581 6.046293 6.659978 7.285149 7.564681 0.000000 8.318731 1.459918 5.518116 6.697572 3.681374 4.644650 4.416390 2.370716 2.964127 4.316848 5.769438 4.175498 6.677436 5.398031 6.549361 5.556619 0.000000 8.409437 3.034319 2.606514 4.156594 3.320977 3.329477 4.705204 2.232352 1.071337 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189 190 191 192 193 194 195 196 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70791 -18.83274 -18.80136 -18.76040 -14.10311 -14.03826 -10.03751 -10.01584 -9.97586 -9.97243 -9.96685 -9.95204 -9.92175 -9.92156 -9.91987 -9.91980 -9.91609 -9.18913 -7.01447 -7.00103 -7.00036 -1.03274 -1.03018 -0.98534 -0.94271 -0.83864 -0.80928 -0.76473 -0.74208 -0.69864 -0.67888 -0.67531 -0.63835 -0.58470 -0.57375 -0.54410 -0.52646 -0.51058 -0.47233 -0.46016 -0.45735 -0.44909 -0.43464 -0.42482 -0.42087 -0.40664 -0.40621 -0.40049 -0.39825 -0.39437 -0.36457 -0.35318 -0.33908 -0.33622 -0.32157 -0.31427 -0.30694 -0.27500 -0.27351 -0.27186 -0.25117 -0.23214 -0.23050 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-0.00166 -0.00172 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22405 0.97435 1.00991 1.08783 0.92519 1.79944 1.78755 1.80201 0.22713 0.22796 0.22759 0.88652 0.73673 0.91195 0.86241 0.61562 0.95539 1.13228 0.85938 0.94375 0.88995 1.17231 0.97787 1.30389 0.37361 0.15624 0.46429 1.13230 0.85947 0.94835 0.87872 0.98832 1.20867 1.27068 0.20538 0.42658 0.52411 1.13246 0.85920 0.97483 0.83760 1.30813 1.07863 1.02174 0.43824 0.19272 0.35798 1.15925 0.83091 0.83333 0.74698 0.98326 0.93948 1.13389 0.14554 0.11415 0.40668 1.15995 0.83002 0.90103 0.84316 0.91444 1.02059 0.91411 0.01756 0.15450 0.27503 1.17436 0.81407 0.76847 0.28084 0.79072 0.96217 0.83300 -0.08428 -0.18622 0.18521 1.17434 0.81418 0.77509 0.19658 0.90133 0.76256 0.88505 0.01221 -0.07547 0.19390 1.17421 0.81416 0.73973 0.54735 0.92417 0.90452 0.84700 0.14930 0.09626 0.28430 1.17428 0.81410 0.76540 0.38317 0.86288 0.89970 0.85124 -0.03330 0.01851 0.23896 1.17430 0.81402 0.74794 0.55056 0.91572 0.93718 0.79052 0.03185 0.19449 0.20984 1.17431 0.81408 0.75126 0.54248 0.92786 0.93922 0.77754 0.02601 0.17029 0.22996 1.17437 0.81395 0.75406 0.60981 0.93414 0.83107 0.83508 -0.03367 -0.05735 0.24486 1.17438 0.81410 0.75589 0.52237 0.92830 0.93043 0.76231 0.00656 0.07352 0.23684 1.17435 0.81408 0.75319 0.51546 0.94734 0.90142 0.78323 0.16287 -0.02523 0.21606 1.17453 0.81392 0.80817 0.17127 0.85371 0.88303 0.75269 0.12274 0.10633 0.15800 1.17435 0.81424 0.75345 0.68476 0.89117 0.78316 0.96839 0.15161 0.10784 0.17574 0.51187 0.18835 0.50278 0.18659 0.50756 0.19725 0.51677 0.24865 0.51364 0.22788 0.51428 0.24732 0.51329 0.24163 0.51527 0.24878 0.47052 0.14419 0.9168 -6.9299 -0.5368 7.0109 -90.0828 -100.0900 -106.2735 -3.2243 -3.2858 0.4171 8.7326 -1.2746 -7.4581 -3.2243 -3.2858 0.4171 146.2743 -140.8574 9.1910 30.3880 -40.0066 8.6768 36.5423 -15.4885 -5.2909 4.5440 -4267.8488 -2003.8054 -155.1964 498.4135 10.3430 124.7598 3.5777 72.1900 -11.7446 -1226.9661 -897.7266 -376.9453 -20.1620 -1.2998 88.3935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.58229999999986 AuxInfo=1/0/N:17,14,15,12,11,9,13,7,10,8,16,1,6,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1/rA:26ClOOO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s5;s2s5;s8;s6s9;s7;s7;s1s11;s12;s13s14;s3s4s10;s2;s9;s11;s12;s14;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.131002 0.000000 8.775422 5.369555 0.000000 7.179861 6.047162 2.331246 0.000000 5.215999 2.416025 4.524599 4.272317 0.000000 5.273982 3.604106 3.644647 2.928630 1.397641 0.000000 4.098223 3.043248 5.908317 5.334356 1.436861 2.434408 0.000000 6.578215 1.378710 4.185632 4.673350 1.403182 2.306954 2.581518 0.000000 7.377088 2.535545 2.838698 3.766760 2.261755 2.325991 3.675471 1.398948 0.000000 6.636506 3.603473 2.367569 2.448710 2.183315 1.365718 3.542335 2.237658 1.430560 0.000000 2.779276 4.442913 6.399110 5.293215 2.441629 2.756847 1.418646 3.799629 4.646471 4.097604 0.000000 4.629171 2.901087 6.989050 6.674201 2.493820 3.746321 1.417126 3.102427 4.439987 4.673478 2.464014 0.000000 1.823105 5.388573 7.800837 6.612397 3.720736 4.159239 2.421802 4.992639 5.972252 5.497122 1.402401 2.806072 0.000000 4.097592 4.249405 8.294128 7.752083 3.769570 4.871760 2.438556 4.509910 5.829563 5.943228 2.827074 1.411672 2.416166 0.000000 2.791186 5.349829 8.674033 7.750290 4.273484 5.063799 2.837227 5.316801 6.503876 6.312342 2.467751 2.462885 1.409427 1.412160 0.000000 7.412587 5.021567 1.412604 1.249366 3.595772 2.460478 4.863357 3.681928 2.606787 1.475667 5.153876 6.085617 6.543816 7.297941 7.519281 0.000000 8.603440 1.475753 5.515659 6.706828 3.719497 4.696532 4.509933 2.403896 2.942811 4.306041 5.896981 4.319003 6.864094 5.608345 6.781051 5.543860 0.000000 8.462156 3.006184 2.672518 4.234854 3.322538 3.363146 4.710401 2.245991 1.085108 2.251769 5.727520 5.347919 7.042033 6.755898 7.517878 2.989526 2.860402 0.000000 2.929491 4.954266 5.858406 4.452100 2.642432 2.362201 2.175814 4.040351 4.576878 3.715742 1.091291 3.447530 2.187087 3.918294 3.461563 4.518639 6.337978 5.653300 0.000000 5.719057 2.159270 6.961623 7.010151 2.741567 4.126901 2.182302 2.818165 4.217085 4.780909 3.452227 1.089887 3.895957 2.177042 3.448221 6.250071 3.443347 4.971693 4.347518 0.000000 4.960397 4.656885 9.157143 8.763695 4.657304 5.854009 3.429373 5.187189 6.562254 6.839709 3.922041 2.168746 3.411126 1.094968 2.169472 8.239013 5.868819 7.408755 5.013250 2.499271 0.000000 2.924206 6.358663 9.748720 8.744363 5.366552 6.124093 3.930477 6.396362 7.596085 7.391638 3.453715 3.457735 2.181756 2.190335 1.093298 8.570742 7.761401 8.606067 4.361196 4.357311 2.517484 0.000000 9.028503 2.128700 5.222147 6.583951 4.042584 4.848237 4.965550 2.708260 2.915227 4.288132 6.301433 4.910248 7.335768 6.219063 7.338644 5.394499 1.105381 2.628762 6.648693 4.102781 6.523073 8.335465 0.000000 9.014235 2.057787 6.613924 7.763380 4.470651 5.592909 4.999824 3.289875 4.013002 5.338859 6.417704 4.494986 7.218511 5.627467 6.920255 6.619485 1.098726 3.954524 6.998039 3.473781 5.679542 7.817300 1.809459 0.000000 9.006011 2.128705 5.214005 6.570272 4.031240 4.834824 4.953068 2.700820 2.908254 4.276493 6.283003 4.905303 7.317522 6.211908 7.325064 5.382680 1.105335 2.627429 6.627208 4.107602 6.520641 8.321713 1.813352 1.809628 0.000000 9.345047 6.362838 0.994747 2.392910 5.409486 4.401525 6.754039 5.162987 3.829870 3.226911 7.118803 7.894881 8.510378 9.168367 9.464896 1.966873 6.491579 3.636180 6.473575 7.917863 10.062995 10.524536 6.165706 7.588394 6.157163 0.000000 0.5861216 0.2434867 0.1722216 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6771 LenP2D= 22250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.70D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1218.40184165855 -1218.35382995299 0.048011705567 -1218.63795382971 -0.284123876725 -1218.59649379447 0.041460035246 -1218.71942633471 -0.122932540242 -1218.72961561329 -0.010189278586 -1218.73082459376 -0.001208980462 -1218.73100810901 -0.000183515249 -1218.73103005851 -0.000021949506 -1218.73103244924 -0.000002390730 -1218.73111816676 -0.000085717521 -1218.73111784145 0.000000325309 -1218.73111835314 -0.000000511685 -1218.73111848074 -0.000000127606 -1218.73111851023 -0.000000029489 -1218.73111851187 -0.000000001634 -1218.73111851202 -0.000000000157 -1218.73111851202 0.000000000005 -1218.73111851204 -0.000000000020 -1218.73111851 19 1.214731830639e+03 -5.327495054583e+03 1.663155593626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.60679590e-01 -2.72644098e+00 -2.11196702e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.020727625 0.040880021 -0.005990577 0.000181111 -0.004070184 -0.001390737 0.022091740 -0.025160163 -0.002649830 -0.012017520 0.072676324 0.005785255 0.007140234 -0.015732498 0.000977119 0.001369207 0.026106940 0.000738645 0.015004476 -0.001458948 -0.002362540 -0.013679625 0.018153470 0.002985180 -0.002228129 0.005270540 0.000533140 -0.009654472 -0.008087592 -0.000690220 0.010140270 0.004750577 -0.001189071 0.003389168 -0.012663300 0.003308468 0.011782750 -0.022910070 0.003600526 -0.004453386 -0.006299527 0.001443869 -0.009074009 -0.002075313 0.000926982 -0.000965558 -0.047738867 -0.003260735 -0.011870797 -0.006487354 0.001353938 0.007777389 -0.006664196 -0.001166364 0.000588024 -0.003335376 0.000651706 -0.000994563 0.004107657 -0.000652968 -0.001412186 -0.001798150 0.000683515 -0.002721370 0.000982280 -0.000011829 0.004385302 -0.000534320 -0.005285072 0.005694824 -0.006461267 -0.001806966 0.005934781 -0.002993795 0.003198543 -0.005680039 0.001543111 0.000270021 0.072676324 0.013705873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1218.74501681689 -1218.74504596393 -0.000029147041 -1218.74504555722 0.000000406711 -1218.74504616276 -0.000000605535 -1218.74504624121 -0.000000078454 -1218.74504625518 -0.000000013971 -1218.74504625613 -0.000000000949 -1218.74504625625 -0.000000000117 -1218.74504625627 -0.000000000017 -1218.74504625626 0.000000000004 -1218.74504626 10 1.214028835224e+03 -5.304376379770e+03 1.652025675574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22402 0.97465 1.01027 1.08871 0.92928 1.80019 1.78498 1.80232 0.22746 0.22867 0.22789 0.89134 0.69741 0.91200 0.90761 0.62521 0.97781 1.13230 0.85939 0.94361 0.89867 1.16121 0.95952 1.31759 0.36888 0.16079 0.47649 1.13237 0.85938 0.95364 0.89255 0.98881 1.18276 1.27009 0.21923 0.41526 0.52288 1.13256 0.85912 0.97935 0.85885 1.30325 1.04759 1.01724 0.44951 0.20543 0.36976 1.15925 0.83092 0.83295 0.74767 0.98539 0.93658 1.13334 0.14978 0.10038 0.40494 1.16005 0.82990 0.90878 0.86222 0.91346 0.98357 0.92251 0.02544 0.14663 0.28347 1.17438 0.81408 0.76746 0.29720 0.79311 0.95816 0.82653 -0.08007 -0.17689 0.20680 1.17435 0.81419 0.77410 0.20603 0.90197 0.76211 0.88001 0.01559 -0.08162 0.19245 1.17422 0.81417 0.73891 0.55453 0.91920 0.90097 0.84712 0.14606 0.08525 0.28682 1.17429 0.81407 0.76716 0.38280 0.86454 0.90477 0.84161 -0.05013 0.00554 0.23673 1.17431 0.81401 0.74936 0.56162 0.92162 0.93621 0.77841 0.00668 0.18880 0.20940 1.17433 0.81410 0.75087 0.54988 0.91582 0.94272 0.77415 0.02135 0.16984 0.24247 1.17450 0.81394 0.74881 0.66186 0.92883 0.78288 0.82128 -0.05461 -0.05710 0.25194 1.17441 0.81412 0.75599 0.53107 0.92290 0.92767 0.75432 0.01307 0.06128 0.24157 1.17438 0.81411 0.75396 0.53111 0.94476 0.89710 0.77535 0.15465 -0.02150 0.22993 1.17462 0.81392 0.80657 0.22201 0.83408 0.87624 0.73609 0.11995 0.09872 0.16996 1.17437 0.81427 0.75092 0.69116 0.85543 0.79497 0.97751 0.14437 0.11715 0.18467 0.50651 0.20260 0.50269 0.17279 0.50948 0.19242 0.51455 0.25286 0.51109 0.22955 0.51047 0.25262 0.51204 0.23928 0.51044 0.25258 0.47310 0.14188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O N N C C C C C C C C C C C H H H H H H H H H -0.053655 -0.278437 -0.436975 -0.222667 -0.281211 -0.036014 0.419249 0.360823 -0.467250 0.058617 -0.340411 -0.355524 -0.072341 -0.196405 -0.253850 0.147822 -0.504817 0.290892 0.324520 0.298101 0.232589 0.259355 0.236905 0.248680 0.236981 0.385024 0.00000 5.69990326e-01 -2.86841033e+00 -1.77291748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4488 -7.2908 -0.4506 7.4470 -89.3830 -100.2736 -107.5185 -1.8162 -1.2518 0.6487 9.6754 -1.2153 -8.4601 -1.8162 -1.2518 0.6487 141.0165 -158.4669 -2.2088 44.0953 -43.8225 -4.6141 38.8062 -16.1649 -6.6526 2.1298 -4201.6266 -2149.8175 -150.5956 585.8505 135.2129 174.5349 -57.2743 188.8687 -78.9833 -1220.0941 -889.3687 -415.0247 -41.9747 54.1843 104.9477 0 -1218.7450463 4.659E-9 8.232E-5 7.1934033,-0.9035176,-6.2898857,-1.3503329,-0.9307015,0.4822943 C01 [X(C11H9Cl1N2O3)] 0.5699903 -2.8684103 -0.1772917 @ -0.000024442 0.000051246 0.000007738 -0.000017770 -0.000097418 0.000092059 -0.000034561 -0.000022802 0.000009284 0.000082243 0.000105551 0.000011730 0.000245664 0.000012651 0.000043220 -0.000217732 0.000109669 0.000029266 -0.000035146 -0.000031418 -0.000023627 -0.000023313 0.000097416 -0.000152827 0.000005374 -0.000028246 0.000108893 0.000186934 0.000004195 -0.000068005 -0.000091397 0.000118849 0.000035679 -0.000038245 0.000016193 -0.000007070 0.000137760 -0.000262486 -0.000021982 0.000085963 0.000015043 -0.000003786 -0.000043988 0.000092144 0.000006164 -0.000247264 -0.000249883 -0.000029033 0.000050480 -0.000024214 -0.000073070 -0.000034014 0.000012182 0.000012218 0.000027661 -0.000000606 -0.000003625 0.000005823 -0.000010273 0.000010068 0.000002455 0.000001754 -0.000001096 0.000023721 -0.000017809 -0.000001150 -0.000008599 0.000008275 0.000035746 -0.000009727 0.000014669 -0.000008343 -0.000025058 0.000014546 -0.000012010 -0.000002820 0.000070773 0.000003559 243.58229999999986 AuxInfo=1/0/N:17,14,15,12,11,9,13,7,10,8,16,1,6,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1/rA:26ClOOO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s5;s2s5;s8;s6s9;s7;s7;s1s11;s12;s13s14;s3s4s10;s2;s9;s11;s12;s14;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000194009 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H9ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.58229999999986 0 1 AuxInfo=1/0/N:17,14,15,12,11,9,13,7,10,8,16,1,6,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1/rA:26ClOOO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s5;s2s5;s8;s6s9;s7;s7;s1s11;s12;s13s14;s3s4s10;s2;s9;s11;s12;s14;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5355.inp" -scrdir="/scratch/" chk=000194009-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000194009 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000323 0.000099 0.042367 0.011777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.371605e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1219.5767914657 196 456 196 65 65 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.58229999999986 AuxInfo=1/0/N:17,14,15,12,11,9,13,7,10,8,16,1,6,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1/rA:26ClOOO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s5;s2s5;s8;s6s9;s7;s7;s1s11;s12;s13s14;s3s4s10;s2;s9;s11;s12;s14;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.131002 0.000000 8.775423 5.369556 0.000000 7.179861 6.047163 2.331247 0.000000 5.215999 2.416025 4.524599 4.272318 0.000000 5.273982 3.604106 3.644647 2.928631 1.397641 0.000000 4.098223 3.043248 5.908318 5.334356 1.436861 2.434407 0.000000 6.578215 1.378711 4.185632 4.673350 1.403181 2.306953 2.581518 0.000000 7.377089 2.535546 2.838698 3.766760 2.261755 2.325991 3.675472 1.398948 0.000000 6.636505 3.603473 2.367570 2.448711 2.183314 1.365718 3.542335 2.237658 1.430559 0.000000 2.779276 4.442913 6.399110 5.293215 2.441629 2.756846 1.418646 3.799629 4.646471 4.097603 0.000000 4.629171 2.901087 6.989050 6.674201 2.493820 3.746321 1.417126 3.102427 4.439987 4.673477 2.464015 0.000000 1.823105 5.388573 7.800838 6.612398 3.720737 4.159239 2.421802 4.992639 5.972253 5.497122 1.402402 2.806072 0.000000 4.097592 4.249405 8.294129 7.752083 3.769570 4.871760 2.438556 4.509910 5.829564 5.943228 2.827074 1.411672 2.416166 0.000000 2.791186 5.349829 8.674033 7.750290 4.273484 5.063799 2.837227 5.316800 6.503876 6.312341 2.467751 2.462885 1.409427 1.412160 0.000000 7.412586 5.021567 1.412605 1.249366 3.595771 2.460477 4.863357 3.681927 2.606786 1.475667 5.153875 6.085616 6.543816 7.297941 7.519280 0.000000 8.603440 1.475753 5.515659 6.706828 3.719497 4.696532 4.509933 2.403896 2.942811 4.306041 5.896980 4.319003 6.864094 5.608345 6.781051 5.543860 0.000000 8.462157 3.006184 2.672518 4.234855 3.322538 3.363146 4.710401 2.245990 1.085108 2.251770 5.727520 5.347919 7.042034 6.755898 7.517878 2.989526 2.860402 0.000000 2.929492 4.954266 5.858406 4.452100 2.642432 2.362201 2.175814 4.040350 4.576878 3.715741 1.091290 3.447530 2.187087 3.918294 3.461562 4.518638 6.337977 5.653300 0.000000 5.719057 2.159270 6.961623 7.010151 2.741568 4.126901 2.182302 2.818165 4.217086 4.780909 3.452227 1.089887 3.895957 2.177042 3.448221 6.250071 3.443348 4.971693 4.347518 0.000000 4.960397 4.656885 9.157144 8.763696 4.657304 5.854009 3.429373 5.187190 6.562255 6.839709 3.922042 2.168747 3.411126 1.094968 2.169472 8.239013 5.868819 7.408756 5.013250 2.499271 0.000000 2.924206 6.358663 9.748721 8.744363 5.366553 6.124093 3.930478 6.396362 7.596086 7.391638 3.453716 3.457735 2.181756 2.190335 1.093299 8.570742 7.761401 8.606067 4.361197 4.357311 2.517483 0.000000 9.028503 2.128700 5.222148 6.583952 4.042584 4.848237 4.965550 2.708260 2.915228 4.288132 6.301433 4.910248 7.335768 6.219063 7.338644 5.394499 1.105380 2.628761 6.648693 4.102781 6.523073 8.335465 0.000000 9.014235 2.057787 6.613925 7.763380 4.470651 5.592909 4.999824 3.289876 4.013003 5.338859 6.417704 4.494986 7.218512 5.627467 6.920255 6.619485 1.098726 3.954524 6.998039 3.473781 5.679542 7.817300 1.809459 0.000000 9.006011 2.128705 5.214005 6.570273 4.031240 4.834824 4.953068 2.700820 2.908255 4.276493 6.283003 4.905303 7.317522 6.211909 7.325064 5.382680 1.105335 2.627429 6.627208 4.107603 6.520642 8.321714 1.813351 1.809629 0.000000 9.345047 6.362838 0.994746 2.392910 5.409486 4.401525 6.754039 5.162987 3.829869 3.226911 7.118803 7.894880 8.510378 9.168367 9.464896 1.966874 6.491578 3.636180 6.473575 7.917863 10.062995 10.524536 6.165706 7.588394 6.157163 0.000000 C11H9ClN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.58229999999986 AuxInfo=1/0/N:17,14,15,12,11,9,13,7,10,8,16,1,6,5,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,16.1/rA:26ClOOO1NN2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s5;s2s5;s8;s6s9;s7;s7;s1s11;s12;s13s14;s3s4s10;s2;s9;s11;s12;s14;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5861216 0.2434867 0.1722216 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= 7750 NPrTT= 39723 LenC2= 6771 LenP2D= 22250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.70D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1218.42570819966 -1218.33583548965 0.089872710010 -1218.62773329591 -0.291897806267 -1218.47402277912 0.153710516795 -1218.71118591202 -0.237163132902 -1218.74180827871 -0.030622366692 -1218.74455977887 -0.002751500158 -1218.74485211996 -0.000292341091 -1218.74487207086 -0.000019950897 -1218.74487646764 -0.000004396783 -1218.74501904437 -0.000142576730 -1218.74501867512 0.000000369253 -1218.74501922445 -0.000000549333 -1218.74501937654 -0.000000152085 -1218.74501940025 -0.000000023710 -1218.74501940156 -0.000000001311 -1218.74501940162 -0.000000000060 -1218.74501940168 -0.000000000061 -1218.74501940168 0.000000000000 -1218.74501940 19 1.214029222106e+03 -5.304377412567e+03 1.652026379594e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200970. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 5.11D+02 1.43D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 1.78D+02 2.75D+00. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 1.06D+00 1.40D-01. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 1.11D-03 4.31D-03. 68 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 2.20D-07 4.89D-05. 19 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 2.78D-11 5.86D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 3.56D-15 9.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 401 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.151 4.421 186.910 -0.056 -0.223 63.040 412.430 -1.363 385.808 -0.155 -0.692 94.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1404.500S 2017-10-21T17:00:34.000+02:00 -100.70282 -18.83648 -18.81151 -18.76692 -14.10749 -14.04315 -10.04297 -10.02201 -9.98085 -9.97644 -9.97387 -9.95693 -9.92720 -9.92562 -9.92473 -9.92338 -9.92202 -9.18184 -7.00767 -6.99388 -6.99345 -1.02435 -1.01581 -0.98192 -0.93667 -0.82675 -0.79854 -0.75934 -0.74366 -0.69621 -0.67926 -0.67570 -0.63808 -0.59008 -0.57092 -0.54113 -0.52629 -0.50887 -0.46924 -0.46085 -0.45445 -0.44633 -0.43212 -0.42326 -0.42029 -0.41055 -0.40277 -0.40206 -0.39460 -0.39175 -0.35652 -0.35237 -0.34306 -0.33500 -0.32042 -0.31676 -0.30133 -0.27767 -0.27219 -0.26865 -0.25985 -0.23519 -0.23099 -0.22219 -0.21679 -0.09479 -0.05439 -0.05268 -0.01630 -0.00759 0.00325 0.03749 0.05026 0.06344 0.08593 0.08980 0.09870 0.11809 0.12438 0.12929 0.14064 0.14397 0.14728 0.15649 0.16206 0.17910 0.18319 0.19284 0.20233 0.20368 0.21854 0.23392 0.25464 0.25521 0.25744 0.26780 0.27019 0.27440 0.28348 0.29384 0.29773 0.31382 0.32310 0.33224 0.33790 0.34677 0.35511 0.35943 0.36777 0.37635 0.38036 0.38469 0.39513 0.40429 0.41223 0.41288 0.42453 0.43460 0.44526 0.45714 0.46898 0.47748 0.48784 0.50341 0.52095 0.56686 0.57612 0.59066 0.59487 0.59805 0.60807 0.61573 0.61658 0.63246 0.64529 0.67232 0.67999 0.68669 0.69589 0.71414 0.74123 0.76949 0.77852 0.79887 0.80431 0.81391 0.83068 0.87569 0.88115 0.89023 0.90552 0.93099 0.96234 0.96849 0.97754 1.00925 1.01707 1.02606 1.03690 1.05051 1.08259 1.08681 1.14074 1.17553 1.18488 1.23880 1.30239 1.31430 1.38381 1.44275 1.46684 1.49878 1.58386 1.70056 1.76474 5.87525 5.90897 5.91216 8.81545 22.24633 22.30415 22.45595 22.48819 22.52368 22.55946 22.57102 22.62600 22.67778 22.71122 22.75933 31.46515 31.53363 41.45031 41.51335 41.54080 217.71769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O N N C C C C C C C C C C C H H H H H H H H H -0.053632 -0.278546 -0.436986 -0.222651 -0.281322 -0.036036 0.419494 0.360988 -0.467178 0.058563 -0.340341 -0.355454 -0.072371 -0.196438 -0.253920 0.147832 -0.504745 0.290843 0.324485 0.297936 0.232585 0.259379 0.236876 0.248662 0.236947 0.385032 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N N C C C C C C C C C C C -0.053632 -0.278546 -0.051954 -0.222651 -0.281322 -0.036036 0.419494 0.360988 -0.176335 0.058563 -0.015856 -0.057519 -0.072371 0.036147 0.005459 0.147832 0.217740 0.00000 -1.18625691e+00 2.67900132e+00 1.19929158e-02 2.35150542e+02 4.42060463e+00 1.86910308e+02 -5.58373247e-02 -2.23269421e-01 6.30395665e+01 -8.4148 -5.0159 -3.0656 -0.0019 -0.0017 -0.0006 9.7102 50.6643 70.5884 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8680 50.6599 70.5794 80.0920 117.9575 141.3679 143.7263 177.7527 181.7667 194.2641 244.7975 271.7636 291.2069 352.4267 366.7486 401.4842 413.5380 444.9945 479.1338 552.4274 569.3145 589.7412 635.0277 637.0404 644.7906 662.1720 685.2065 699.6078 743.2187 768.1951 786.7532 814.6099 904.4091 921.8800 948.9945 963.3690 978.9275 981.9295 1022.1612 1045.1283 1074.1573 1086.3843 1117.3707 1120.4902 1133.5952 1158.6481 1183.0884 1233.4191 1268.7376 1292.8532 1357.5761 1382.3306 1410.0797 1426.3638 1439.1314 1449.2594 1461.4894 1469.8052 1478.3972 1547.4742 1583.6206 1606.3446 1674.4020 2981.5773 3079.4924 3144.5928 3147.8421 3178.3020 3196.8777 3209.9803 3263.1055 3532.7868 5.5861 9.2282 5.0586 11.1997 4.6081 4.1403 2.4444 4.4990 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0.6943 0.0017 1.7211 0.1811 2.5818 3.5115 8.6368 4.8796 3.8954 4.5932 0.5027 7.0237 1.3469 34.6241 52.5617 41.4416 31.8985 60.6203 4.6424 1.4441 30.4530 28.3499 32.0538 50.9149 52.9619 42.4838 0.4681 27.0873 71.1542 25.0149 1.1827 4.2962 295.1815 107.3013 20.0140 33.5942 0.1705 113.7091 2.2877 33.5638 2.8754 81.4358 21.6150 6.2859 68.4717 0.7233 177.1483 52.4384 9.5226 100.4150 16.6750 30.5972 98.9886 115.5385 92.0572 107.6773 269.0068 52.1260 31.3330 11.4709 11.5879 3.9992 6.5381 3.3066 4.6532 51.8675 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.25 0.00 0.00 0.02 0.00 0.00 -0.28 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 0.27 0.00 0.00 0.11 0.00 0.00 0.17 0.00 0.00 -0.35 0.00 0.00 -0.41 0.00 0.00 -0.17 -0.06 0.08 0.30 0.01 0.00 0.34 0.06 -0.08 0.29 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.09 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