Gaussian 09 GINC-KIMIK2121 CBGUSER 000006982 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 171.55939999999998 0 1 AuxInfo=1/0/N:5,6,12,10,8,3,9,4,11,7,1,2/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:25ClOCC3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;;s7s9;s1s8s9;s9;s3;s5;s5;s5;s6;s6;s6;s8;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3091.inp" -scrdir="/scratch/" chk=000006982.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006982 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 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 12 12 12 11 7 25 4 5 6 13 7 8 14 15 16 17 18 19 10 11 20 10 11 12 21 22 23 24 1.726 1.3627 0.9715 1.4931 1.5397 1.5399 1.0944 1.3949 1.3949 1.0952 1.0956 1.0958 1.0958 1.0956 1.0953 1.3949 1.3948 1.0874 1.3949 1.3949 1.4946 1.0874 1.095 1.095 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 7 4 4 4 5 5 6 3 3 7 3 3 3 14 14 15 3 3 3 17 17 18 2 2 4 4 4 11 10 10 11 7 7 9 1 1 8 9 9 9 22 22 23 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 25 5 6 13 6 13 13 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 4 10 10 11 20 20 11 12 12 9 21 21 8 9 9 22 23 24 23 24 24 108.8124 112.4164 112.4165 111.2679 109.8878 105.7717 104.5977 120.7079 119.2916 120.0006 112.0736 110.5244 110.7634 107.5982 107.887 107.8288 110.7955 110.5417 112.0431 107.847 107.8513 107.5965 120.7453 119.2559 119.9988 120.0001 120.4497 119.5502 119.9968 118.3424 121.6608 120.0006 119.3324 120.667 118.7222 121.2747 120.0031 110.5686 110.5706 111.888 109.4893 107.0942 107.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 5 5 6 6 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 8 8 3 3 7 7 2 2 4 4 4 4 20 20 11 11 12 12 10 10 12 12 10 10 10 11 11 11 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 4 10 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 10 2 10 11 20 11 20 9 21 9 21 1 9 1 9 7 21 7 21 1 8 1 8 22 23 24 22 23 24 43.8313 -136.1592 -117.6932 62.3021 117.6801 -62.3246 0.736 -179.2687 -64.9143 175.0737 55.6298 61.0935 -58.9185 -178.3624 173.4689 53.4569 -65.987 -55.4237 -174.9221 65.0765 178.5685 59.0701 -60.9312 65.4335 -54.0649 -174.0663 0.0049 179.9953 -179.9904 0.0 179.9999 0.0108 -0.0047 -179.9938 179.9953 -0.0094 0.0047 -179.9999 -179.9877 0.0047 0.0015 179.9939 -0.0047 180.0 179.9778 -0.0174 179.9922 0.0 0.0102 -179.982 119.3244 -119.2466 0.0426 -60.6933 60.7357 -179.9751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4938 LenP2D= 16777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.38D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00250 0.00618 0.00740 0.00840 0.01557 0.01644 0.02133 0.02152 0.02157 0.02157 0.02165 0.02172 0.02440 0.03741 0.05002 0.05412 0.05420 0.05491 0.05498 0.05714 0.07165 0.07226 0.14400 0.15132 0.15992 0.16000 0.16000 0.16000 0.16002 0.16011 0.16023 0.16078 0.16159 0.16234 0.16537 0.17443 0.18615 0.21456 0.23646 0.24743 0.25000 0.25062 0.26864 0.27740 0.28606 0.29137 0.32678 0.33801 0.34152 0.34155 0.34176 0.34181 0.34205 0.34217 0.34245 0.34246 0.34394 0.34899 0.35116 0.35442 0.42321 0.43006 0.45292 0.46121 0.46545 0.48426 0.51602 0.53297 RFO step: Lambda=-4.76628989D-08. 1 2 0.00087691 0.00000039 0.00000045 0.00000029 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 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 A43 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 3.46794 2.66296 1.87058 2.89663 2.93302 2.93362 2.10432 2.68977 2.67871 2.08866 2.08924 2.08712 2.08727 2.08937 2.08860 2.67205 2.65051 2.06843 2.66989 2.67840 2.86124 2.06809 2.08896 2.08898 2.08341 1.93325 1.94886 1.94559 1.91039 1.94183 1.85500 1.85740 2.14771 2.09407 2.04140 1.93463 1.93066 1.94195 1.88078 1.88006 1.89371 1.94238 1.93166 1.93289 1.89361 1.87926 1.88201 2.15646 2.00923 2.11750 2.11062 2.09073 2.08183 2.02788 2.11590 2.13940 2.12599 2.06106 2.09614 2.05933 2.08088 2.14298 1.94017 1.94032 1.93611 1.86012 1.89229 1.89224 0.00518 -3.13723 -2.08262 1.06412 2.01658 -1.11986 -0.03351 3.11323 -1.10105 3.09693 0.99066 1.08501 -1.00019 -3.10647 3.09992 1.01472 -1.09156 -0.99250 -3.09961 1.09731 3.10279 0.99568 -1.09058 1.08937 -1.01774 -3.10400 0.00233 -3.13839 3.13892 -0.00181 3.13807 -0.00381 0.00132 -3.14056 -3.13977 0.00175 0.00102 -3.14064 3.14138 -0.00002 0.00007 -3.14133 0.00031 -3.14121 -3.14130 0.00036 3.14098 -0.00081 -0.00059 3.14081 2.10857 -2.10541 0.00160 -1.03305 1.03616 -3.14002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00006 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00005 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 0.00001 0.00002 0.00000 -0.00001 0.00008 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00011 -0.00007 -0.00006 0.00007 0.00000 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00005 -0.00002 -0.00001 0.00002 0.00002 0.00005 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00010 -0.00010 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00004 0.00004 0.00004 -0.00231 -0.00216 -0.00006 -0.00007 0.00004 0.00003 -0.00003 -0.00004 0.00019 0.00021 0.00017 0.00006 0.00008 0.00004 0.00012 0.00014 0.00010 -0.00024 -0.00027 -0.00025 -0.00010 -0.00014 -0.00011 -0.00016 -0.00019 -0.00016 0.00015 -0.00001 0.00016 0.00000 -0.00003 -0.00007 -0.00004 -0.00008 -0.00012 0.00003 0.00003 0.00018 -0.00004 0.00006 -0.00001 0.00009 -0.00001 -0.00017 0.00003 -0.00012 0.00007 -0.00003 0.00003 -0.00007 0.00005 -0.00002 0.00003 0.00009 0.00002 0.00007 -0.00008 0.00016 0.00000 0.00005 -0.00008 -0.00002 -0.00006 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00002 -0.00004 0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00011 0.00010 -0.00005 0.00006 0.00002 -0.00011 -0.00001 0.00014 -0.00008 -0.00006 0.00003 0.00003 0.00001 -0.00004 0.00000 -0.00003 -0.00002 0.00004 -0.00010 0.00001 0.00002 0.00004 0.00008 -0.00013 0.00005 0.00005 0.00001 -0.00006 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00002 -0.00005 0.00004 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00017 0.00004 -0.00112 -0.00099 -0.00118 -0.00105 -0.00117 -0.00104 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00007 -0.00006 -0.00004 0.00006 0.00003 0.00002 -0.00004 -0.00007 -0.00009 0.00009 0.00006 0.00004 -0.00010 0.00004 -0.00022 -0.00009 0.00000 -0.00003 0.00012 0.00010 0.00015 -0.00008 0.00003 -0.00021 -0.00003 -0.00009 -0.00001 -0.00007 0.00001 0.00025 -0.00003 0.00021 -0.00004 0.00002 0.00001 0.00006 -0.00023 -0.00022 -0.00023 -0.00027 -0.00026 -0.00027 -0.00009 0.00007 0.00002 0.00007 -0.00008 -0.00002 0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00022 0.00003 -0.00011 0.00013 0.00002 -0.00009 0.00003 0.00015 -0.00006 -0.00009 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 0.00004 -0.00011 0.00003 0.00001 0.00003 0.00018 -0.00023 0.00005 0.00007 -0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00214 -0.00212 -0.00119 -0.00106 -0.00114 -0.00102 -0.00120 -0.00107 0.00017 0.00020 0.00018 0.00006 0.00009 0.00006 0.00005 0.00008 0.00006 -0.00018 -0.00025 -0.00024 -0.00015 -0.00021 -0.00020 -0.00007 -0.00013 -0.00012 0.00005 0.00003 -0.00007 -0.00009 -0.00004 -0.00009 0.00008 0.00002 0.00004 -0.00005 0.00005 -0.00003 -0.00007 -0.00003 -0.00002 0.00002 0.00000 0.00008 0.00000 0.00008 0.00004 -0.00001 0.00004 -0.00001 -0.00018 -0.00024 -0.00020 -0.00018 -0.00023 -0.00020 3.46785 2.66303 1.87060 2.89669 2.93294 2.93359 2.10434 2.68982 2.67870 2.08867 2.08924 2.08711 2.08727 2.08938 2.08860 2.67203 2.65051 2.06845 2.66986 2.67845 2.86123 2.06810 2.08897 2.08899 2.08340 1.93303 1.94889 1.94547 1.91053 1.94184 1.85491 1.85743 2.14785 2.09401 2.04131 1.93461 1.93067 1.94195 1.88076 1.88007 1.89372 1.94239 1.93170 1.93278 1.89363 1.87927 1.88204 2.15664 2.00900 2.11755 2.11070 2.09072 2.08177 2.02788 2.11591 2.13939 2.12599 2.06105 2.09615 2.05936 2.08089 2.14294 1.94017 1.94031 1.93611 1.86008 1.89230 1.89227 0.00304 -3.13936 -2.08381 1.06306 2.01544 -1.12088 -0.03471 3.11216 -1.10088 3.09714 0.99084 1.08507 -1.00010 -3.10640 3.09997 1.01480 -1.09150 -0.99268 -3.09986 1.09708 3.10265 0.99547 -1.09078 1.08930 -1.01787 -3.10412 0.00238 -3.13836 3.13885 -0.00189 3.13803 -0.00390 0.00139 -3.14054 -3.13974 0.00170 0.00107 -3.14068 3.14131 -0.00005 0.00005 -3.14131 0.00031 -3.14113 -3.14131 0.00045 3.14101 -0.00082 -0.00056 3.14080 2.10839 -2.10564 0.00140 -1.03322 1.03593 -3.14022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.004655 0.000877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.100656e-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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 12 12 12 11 7 25 4 5 6 13 7 8 14 15 16 17 18 19 10 11 20 10 11 12 21 22 23 24 1.8352 1.4092 0.9899 1.5328 1.5521 1.5524 1.1136 1.4234 1.4175 1.1053 1.1056 1.1045 1.1045 1.1056 1.1052 1.414 1.4026 1.0946 1.4128 1.4174 1.5141 1.0944 1.1054 1.1054 1.1025 -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 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 A43 7 4 4 4 5 5 6 3 3 7 3 3 3 14 14 15 3 3 3 17 17 18 2 2 4 4 4 11 10 10 11 7 7 9 1 1 8 9 9 9 22 22 23 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 25 5 6 13 6 13 13 7 8 8 14 15 16 15 16 16 17 18 19 18 19 19 4 10 10 11 20 20 11 12 12 9 21 21 8 9 9 22 23 24 23 24 24 110.767 111.6616 111.4739 109.4576 111.2586 106.2835 106.421 123.0546 119.9813 116.9634 110.8462 110.6189 111.2658 107.7606 107.7193 108.5014 111.2902 110.676 110.7463 108.4956 107.6735 107.831 123.5559 115.1202 121.3239 120.9298 119.7901 119.2801 116.189 121.2324 122.5786 121.8103 118.0898 120.0998 117.9911 119.2254 122.7835 111.1636 111.172 110.9307 106.5772 108.4203 108.4174 -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|-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 = 0.0|-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 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 25 25 5 5 6 6 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 8 8 3 3 7 7 2 2 4 4 4 4 20 20 11 11 12 12 10 10 12 12 10 10 10 11 11 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 4 10 7 8 7 8 7 8 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 2 10 2 10 11 20 11 20 9 21 9 21 1 9 1 9 7 21 7 21 1 8 1 8 22 23 24 22 23 0.2968 -179.7501 -119.3256 60.9696 115.5418 -64.163 -1.92 178.3751 -63.0854 177.4413 56.7605 62.1667 -57.3067 -177.9874 177.6124 58.1391 -62.5417 -56.8663 -177.5947 62.8715 177.7769 57.0484 -62.4854 62.4161 -58.3123 -177.8461 0.1335 -179.8168 179.8467 -0.1036 179.798 -0.2181 0.0756 -179.9406 -179.8958 0.1001 0.0585 -179.9456 179.9878 -0.0012 0.0039 -179.9851 0.0178 -179.978 -179.9835 0.0207 179.9647 -0.0464 -0.034 179.9549 120.8122 -120.6308 0.0916 -59.1891 59.3678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:5,6,12,10,8,3,9,4,11,7,1,2/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:25ClOCC3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;;s7s9;s1s8s9;s9;s3;s5;s5;s5;s6;s6;s6;s8;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.878253 0.000000 5.176601 2.856231 0.000000 3.993003 2.397126 1.493114 0.000000 5.537536 3.940026 1.539690 2.520588 0.000000 5.537704 3.940061 1.539872 2.520742 2.520900 0.000000 4.515540 1.362723 2.510421 1.394883 3.584587 3.584639 0.000000 2.690455 3.665948 2.492619 1.394908 3.086878 3.087185 2.416037 0.000000 2.724873 3.654258 4.282805 2.789766 5.069140 5.069307 2.416037 2.415994 0.000000 4.016275 2.379209 3.789282 2.415994 4.745574 4.745689 1.394883 2.789766 1.394908 0.000000 1.726049 4.152402 3.777432 2.415945 4.381732 4.381972 2.789756 1.394784 1.394922 2.416024 0.000000 3.082172 4.860212 5.777047 4.283936 6.520476 6.520467 3.770710 3.798272 1.494578 2.481735 2.523523 0.000000 6.090733 2.387942 1.094358 2.147652 2.117601 2.101965 2.608601 3.408685 4.796927 4.000472 4.562610 6.259254 0.000000 5.013620 4.728175 2.199425 2.846225 1.095191 2.798601 4.100367 2.889925 5.101616 5.076963 4.160991 6.494612 3.052828 0.000000 6.567370 4.566020 2.180328 3.463523 1.095594 2.757987 4.452080 4.109787 6.118404 5.704406 5.441408 7.583721 2.410208 1.767856 0.000000 5.684925 3.797511 2.183466 2.756053 1.095754 3.482075 3.520091 3.377862 4.981445 4.582602 4.474254 6.360567 2.496793 1.771240 1.770911 0.000000 5.682076 3.798451 2.184038 2.755204 3.482337 1.095762 3.519739 3.375966 4.979699 4.581685 4.472063 6.358371 2.475808 3.812327 3.762476 4.333801 0.000000 6.568385 4.564955 2.180714 3.463712 2.759524 1.095603 4.451559 4.110699 6.118508 5.704021 5.442072 7.583638 2.395696 3.134446 2.542901 3.762663 1.771130 0.000000 5.015168 4.729073 2.199254 2.847234 2.796919 1.095252 4.101565 2.891350 5.103417 5.078578 4.162708 6.496367 3.041255 2.629201 3.130110 3.811609 1.770895 1.767893 0.000000 2.818316 4.552731 2.701231 2.159984 2.954076 2.954365 3.404473 1.087380 3.398372 3.877121 2.150304 4.671501 3.766056 2.410206 3.881860 3.454290 3.452053 3.883359 2.411152 0.000000 4.886710 2.604723 4.656856 3.396912 5.633182 5.633250 2.148084 3.877125 2.162303 1.087413 3.405945 2.686103 4.673734 6.060886 6.539392 5.374849 5.374235 6.538698 6.062498 4.964496 0.000000 3.012162 5.524981 6.255045 4.788446 6.769134 7.094201 4.407237 4.154689 2.140733 3.201615 2.844091 1.095003 6.802629 6.643752 7.858171 6.504800 7.073003 8.142332 6.990243 4.915054 3.436752 0.000000 3.012936 5.524318 6.254686 4.788125 7.094012 6.768698 4.406699 4.154724 2.140729 3.201142 2.844380 1.094965 6.798681 6.988726 8.141864 7.075108 6.501680 7.857590 6.645506 4.915181 3.436120 1.788300 0.000000 4.173458 4.817130 6.251331 4.784104 7.073464 7.073607 3.967537 4.573605 2.157620 2.573930 3.435437 1.095708 6.565585 7.189740 8.105072 6.832949 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0.19056 -0.03726 -0.19993 0.05245 -0.21343 -0.10942 -0.06213 -0.04347 0.01803 0.00129 -0.08023 -0.03849 -0.62723 -0.00078 0.00096 -0.00145 0.00390 -0.00428 0.00248 -0.00060 -0.00113 -0.00009 -0.00134 0.00261 -0.00126 0.00493 0.00276 -0.02902 0.00069 0.00000 0.00011 -0.00039 -0.00011 -0.00014 -0.00033 -0.00052 -0.00011 0.00077 -0.00064 -0.00007 0.00100 0.00002 -0.00014 -0.00002 0.00003 0.00514 -0.00175 0.00241 0.00882 0.00778 -0.03521 0.00593 -0.00772 -0.04120 0.07870 -0.05453 -0.07286 -0.03077 0.04336 0.02521 -0.02008 0.00495 0.01030 -0.01722 -0.03284 0.00499 0.01654 0.00459 -0.03469 -0.01427 0.03415 0.00296 -0.01447 0.08473 0.00250 -0.01719 -0.01794 0.07022 -0.05712 -0.28991 0.63318 1.01288 0.21353 -0.00463 -0.31507 0.13039 0.28225 -0.02320 0.65780 -0.22332 0.29655 0.12617 -0.08881 0.10931 0.16723 -0.17499 0.18647 -0.15330 0.51452 0.69561 -0.05088 0.10790 0.03006 -0.22598 0.26727 0.20406 0.22758 0.19197 0.35066 -0.20150 0.21112 0.18624 -0.37840 0.01192 0.15014 0.01248 0.49027 -0.03388 -0.47390 0.02016 0.12781 0.16029 -0.72162 0.24989 0.29554 0.14805 0.18225 0.47571 -0.52408 0.05653 -0.21891 -0.08520 0.03301 0.04596 -0.05247 0.01795 0.34998 -0.26970 0.49612 0.03382 0.74957 -1.68745 -1.08797 -0.08009 0.28544 0.95088 -0.60405 0.40868 0.13331 0.36397 0.16384 0.10408 -0.11679 -0.56491 -0.17043 0.03900 0.07439 0.18202 0.36399 0.28889 0.11202 -0.53518 -0.09094 -0.21821 -0.11099 -0.07550 0.80052 0.00264 0.01580 -0.00292 -0.00624 0.01345 -0.01072 0.00216 0.01174 0.04318 0.04610 0.00936 0.01932 -0.01974 -0.01525 0.02813 -0.00073 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74381 1.22406 0.97433 1.00968 1.08671 0.91931 1.79699 1.78983 1.80230 0.22728 0.22785 0.22765 0.85556 0.76494 0.91459 0.80964 0.66756 0.96670 1.13221 0.85953 0.94418 0.88100 1.11380 1.16941 1.20997 0.28910 0.37990 0.42800 1.17424 0.81408 0.72142 0.58707 0.87854 0.90755 0.86575 0.08954 0.15292 0.04426 1.17427 0.81390 0.74951 0.37427 0.91464 0.91829 0.80472 -0.13150 -0.30095 0.22884 1.17424 0.81429 0.72739 0.68160 0.92035 0.91097 0.88392 0.21232 0.21043 0.15733 1.17424 0.81429 0.72773 0.68601 0.91969 0.91029 0.88529 0.20891 0.21012 0.16217 1.17433 0.81386 0.76850 0.31484 0.90880 0.84285 0.82960 0.03753 0.05688 0.21184 1.17430 0.81393 0.74868 0.51044 0.91366 0.94850 0.78416 0.03244 0.20622 0.22916 1.17434 0.81394 0.75751 0.32176 0.92042 0.91142 0.77817 -0.10477 -0.42003 0.19197 1.17431 0.81397 0.74889 0.54375 0.91471 0.94158 0.79451 0.19974 0.19729 0.25259 1.17429 0.81382 0.73591 0.72782 0.90480 0.84801 0.86651 0.14317 -0.02484 0.26620 1.17415 0.81429 0.72421 0.71474 0.87912 0.94094 0.93544 0.14057 0.25851 0.23330 0.52510 0.28961 0.51536 0.26273 0.51502 0.26607 0.51526 0.26486 0.51384 0.25021 0.51525 0.26907 0.51540 0.26800 0.51731 0.22286 0.51558 0.22111 0.51087 0.24839 0.51068 0.24700 0.51546 0.25597 0.49178 0.15085 1.8068 -0.3118 1.0623 2.1190 -71.3529 -82.7735 -80.4540 3.8727 2.2109 -2.9531 6.8405 -4.5800 -2.2605 3.8727 2.2109 -2.9531 41.6235 -42.4520 -1.1284 14.2018 -34.5741 3.1119 12.1980 -19.4163 6.6390 -5.9661 -2190.0681 -1071.7387 -261.4886 74.4921 4.2089 96.6148 -14.4097 -2.0460 0.5744 -539.7356 -421.6960 -222.0038 -10.0586 13.6714 15.3758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.55939999999998 AuxInfo=1/0/N:5,6,12,10,8,3,9,4,11,7,1,2/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:25ClOCC3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;;s7s9;s1s8s9;s9;s3;s5;s5;s5;s6;s6;s6;s8;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.024988 0.000000 5.327141 3.040360 0.000000 4.123126 2.495825 1.532830 0.000000 5.646908 4.142946 1.552088 2.552431 0.000000 5.677611 4.092326 1.552403 2.549850 2.562454 0.000000 4.619308 1.409180 2.599150 1.423364 3.673711 3.643673 0.000000 2.784087 3.746573 2.555483 1.417514 3.128662 3.153047 2.421775 0.000000 2.813642 3.705926 4.431236 2.898723 5.200229 5.193057 2.470132 2.475675 0.000000 4.105916 2.382627 3.896200 2.473449 4.846624 4.821231 1.413988 2.801744 1.412845 0.000000 1.835152 4.189842 3.852378 2.453653 4.436658 4.450361 2.784582 1.402590 1.417350 2.402614 0.000000 3.145542 4.929392 5.945332 4.412816 6.667411 6.659722 3.859286 3.870382 1.514105 2.550889 2.571471 0.000000 6.244816 2.561924 1.113557 2.174107 2.149002 2.151126 2.684199 3.465616 4.931041 4.094891 4.627116 6.419776 0.000000 5.058077 4.888521 2.202623 2.840844 1.105272 2.838318 4.140915 2.883609 5.173684 5.121710 4.165296 6.575568 3.084254 0.000000 6.670684 4.817831 2.199960 3.511634 1.105578 2.796078 4.572585 4.158434 6.266359 5.833381 5.503458 7.747652 2.474774 1.785896 0.000000 5.805509 3.998306 2.207324 2.797156 1.104457 3.529413 3.620558 3.423582 5.123867 4.699456 4.537636 6.523920 2.513381 1.784521 1.793622 0.000000 5.860076 3.908197 2.207968 2.795025 3.529556 1.104534 3.569651 3.464603 5.114221 4.656585 4.563738 6.513403 2.515348 3.858500 3.807704 4.385388 0.000000 6.695269 4.777084 2.201018 3.510395 2.795054 1.105648 4.550144 4.176117 6.260820 5.813622 5.514024 7.741396 2.479285 3.168455 2.572854 3.808098 1.793677 0.000000 5.089127 4.840430 2.201606 2.834375 2.839470 1.105239 4.108826 2.906497 5.160770 5.091605 4.175354 6.561887 3.085025 2.668437 3.173899 3.857906 1.784035 1.786727 0.000000 2.877300 4.660320 2.753349 2.179248 2.978995 3.030573 3.422997 1.094564 3.453360 3.895966 2.160330 4.731525 3.825840 2.388024 3.905859 3.479346 3.557737 3.943538 2.451099 0.000000 4.989769 2.546501 4.755437 3.447222 5.734626 5.699331 2.157381 3.895603 2.178228 1.094387 3.408244 2.768706 4.755302 6.110519 6.673214 5.493990 5.432447 6.644697 6.070995 4.990009 0.000000 3.045392 5.617665 6.426483 4.922243 6.919029 7.237343 4.508681 4.227395 2.173254 3.286049 2.896703 1.105430 6.965922 6.726812 8.021940 6.674581 7.232207 8.299246 7.061638 4.969137 3.542944 0.000000 3.047490 5.615886 6.426161 4.923080 7.234180 6.910861 4.508179 4.228714 2.173369 3.285120 2.897979 1.105443 6.973154 7.056474 8.295865 7.231504 6.671651 8.014395 6.704907 4.970882 3.541120 1.772361 0.000000 4.243987 4.868423 6.424979 4.912801 7.231671 7.213773 4.059019 4.643708 2.168101 2.646547 3.475843 1.102491 6.731276 7.281483 8.287478 7.009484 6.980451 8.272748 7.257382 5.600057 2.402454 1.790995 1.790972 0.000000 6.495327 0.989870 2.556961 2.560226 3.639297 3.588658 1.988671 3.956280 4.447903 3.230660 4.684172 5.774068 1.794081 4.522555 4.136699 3.583476 3.494279 4.095291 4.477726 4.707281 3.522384 6.427352 6.427070 5.801269 0.000000 1.1236144 0.5449954 0.4004661 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 25941 LenC2= 4919 LenP2D= 16614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.98D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -923.133760173165 -923.219528724018 -0.085768550853 -923.420400934025 -0.200872210007 -923.417774969961 0.002625964064 -923.427984946445 -0.010209976484 -923.429065609425 -0.001080662979 -923.429083435769 -0.000017826344 -923.429086948840 -0.000003513072 -923.429411688955 -0.000324740115 -923.429411930531 -0.000000241577 -923.429411866506 0.000000064026 -923.429412021813 -0.000000155307 -923.429412024782 -0.000000002969 -923.429412025233 -0.000000000450 -923.429412025246 -0.000000000014 -923.429412025238 0.000000000009 -923.429412025 16 9.206365859792e+02 -3.749330342180e+03 1.116519362237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 2818572288 MDV= 2747252305 LenX= 2747252305 LenY= 2747228148 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.10836990e-01 -1.22678386e-01 4.17943973e-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 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028402131 0.036154412 0.000105368 0.006384002 -0.036312120 -0.003894508 0.019680395 0.010745076 -0.000050002 0.009254279 0.010395978 -0.000521335 0.000347660 -0.001345071 0.003048354 -0.000381991 -0.001097891 -0.003990471 -0.019743203 0.014955998 0.001425802 -0.003434692 0.005080609 0.000457838 -0.018429120 -0.011107507 -0.001553643 0.004230153 -0.005757578 -0.002677852 0.027456155 -0.020238482 -0.000058968 -0.006923409 -0.002929977 0.000296609 0.001231175 -0.010034064 -0.000641959 -0.003111055 0.005542693 -0.000023023 0.006655999 0.000821400 -0.000211852 -0.002006984 -0.001824536 0.006467030 -0.001885969 -0.002328034 -0.005212835 0.006577513 0.000606272 0.000377079 -0.003202233 0.005865122 0.000349058 0.002296730 0.004413844 -0.000064198 -0.001708969 -0.003758347 0.000379179 -0.006097246 0.005207406 0.002770014 -0.005950648 0.005171083 -0.002826860 0.000748218 -0.004982794 -0.000016155 0.016415371 -0.003243490 0.006067331 0.036312120 0.009999173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.446492218694 -923.446498473365 -0.000006254671 -923.446498420052 0.000000053313 -923.446498540404 -0.000000120352 -923.446498549531 -0.000000009127 -923.446498551910 -0.000000002378 -923.446498551988 -0.000000000078 -923.446498551971 0.000000000018 -923.446498552 8 9.197400036613e+02 -3.715267246357e+03 1.100020426754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 2818572288 MDV= 2747252305 LenX= 2747252305 LenY= 2747228148 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695700 -18.793821 -9.970178 -9.955844 -9.931064 -9.927811 -9.922183 -9.915548 -9.906899 -9.895543 -9.895530 -9.893679 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1.209716 1.204663 1.436968 1.213329 1.478674 1.520485 1.601135 1.439105 1.524270 1.117721 1.579878 1.402876 1.892676 1.454601 2.165115 2.070809 2.159864 1.956503 2.225408 2.205721 2.257871 2.325565 1.533968 2.203359 2.155257 2.128229 1.642677 1.656693 2.439318 1.685240 2.652674 2.547369 3.239388 2.469920 2.897304 3.147071 2.397178 2.221758 2.575836 2.452235 2.577870 2.825708 2.986923 3.046807 3.160606 3.135433 2.907490 2.927548 2.953438 2.628968 2.875333 2.638958 2.539355 2.798578 2.960279 2.560134 2.773602 2.565082 3.035498 3.056991 2.879963 2.540882 3.044025 2.718381 2.899095 3.021589 5.074898 16.519577 16.578359 16.515946 34.872783 57.408123 57.411707 57.408947 57.408642 57.397259 57.393726 57.385036 57.388858 57.399365 57.385457 105.845743 561.954294 9.197400036613D+02 PT889.700S 2017-04-14T09:49:51.000+02:00 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 Cl O C C C C C C C C C C H H H H H H H H H H H H H -0.008794 -0.407093 -0.235379 0.454020 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-0.00451 0.00524 0.00057 -0.00321 0.00127 -0.00584 0.00399 0.00204 -0.03074 0.00010 0.00001 0.00058 -0.00091 -0.00006 -0.00070 -0.00012 -0.00054 -0.00021 0.00078 0.00003 -0.00011 -0.00005 0.00025 -0.00006 0.00000 -0.00004 0.00766 0.00110 -0.00361 0.01319 0.00567 -0.03388 -0.00113 0.00561 -0.05509 -0.06485 -0.04759 0.08778 -0.02448 0.05800 0.04466 0.01391 0.00706 -0.00147 0.00080 0.04080 0.00037 -0.00007 -0.00016 -0.07938 0.03597 0.00067 0.00022 -0.01887 0.07815 0.00556 0.00036 0.00014 0.00086 0.00230 0.00247 0.04387 -1.07986 0.11252 0.01101 -0.48707 -0.04814 0.15127 0.18690 -0.36964 0.43163 0.16536 0.13982 0.21368 0.15904 -0.02132 -0.00988 0.11721 0.02552 -0.23574 0.91206 -0.13961 -0.24366 0.00462 -0.10002 -0.34050 -0.09376 -0.41175 0.00521 0.56134 -0.00346 0.25377 -0.00538 0.37838 -0.00469 -0.20930 -0.27547 -0.57606 -0.52845 -0.13476 0.27843 0.01320 0.14382 -0.01830 0.29791 0.23568 0.32286 0.02759 -0.03310 -0.33627 -0.00812 0.09655 0.22728 -0.01004 0.06783 -0.16739 0.00240 -0.33881 0.38080 -0.19607 -0.38844 0.67358 -0.26314 0.68618 -0.25424 -2.03407 -0.16028 -0.30931 0.44536 0.02524 0.01083 -0.29676 0.03028 -0.01840 0.72818 -0.82618 -0.06195 0.16675 -0.03473 1.11188 0.31079 0.31847 -0.09274 -0.35616 0.53685 -0.07883 -0.50285 0.38571 -0.00050 0.00689 0.00531 -0.02150 0.02806 -0.03099 0.00682 -0.02123 -0.00339 0.03389 0.01037 0.00718 -0.03375 -0.02546 -0.01364 -0.00418 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74383 1.22403 0.97458 1.01023 1.08598 0.92899 1.79628 1.78894 1.80241 0.22780 0.22845 0.22800 0.84072 0.74678 0.91182 0.84023 0.70767 0.98757 1.13231 0.85944 0.94867 0.89844 1.02189 1.11574 1.31648 0.21534 0.37463 0.53009 1.17433 0.81409 0.72135 0.60912 0.85971 0.88733 0.86483 0.08646 0.13617 0.05048 1.17433 0.81398 0.74504 0.40800 0.89628 0.89569 0.80859 -0.12579 -0.31389 0.24057 1.17427 0.81433 0.72654 0.69160 0.91706 0.90269 0.87998 0.20915 0.20211 0.16235 1.17427 0.81433 0.72668 0.69033 0.91618 0.90800 0.87513 0.20763 0.21155 0.15367 1.17445 0.81388 0.76824 0.37765 0.90023 0.81393 0.81577 0.07508 0.02929 0.20739 1.17433 0.81397 0.74879 0.52738 0.90550 0.94230 0.78210 0.02569 0.19694 0.23761 1.17440 0.81398 0.75742 0.36789 0.91264 0.89744 0.76807 -0.10197 -0.36231 0.19796 1.17433 0.81403 0.74770 0.55544 0.89938 0.93726 0.79717 0.17970 0.18426 0.26054 1.17445 0.81383 0.73491 0.75808 0.88017 0.80183 0.86040 0.09642 -0.02879 0.26370 1.17419 0.81432 0.72335 0.72399 0.86375 0.93855 0.93215 0.13911 0.25793 0.23354 0.52141 0.32069 0.51102 0.27061 0.51080 0.27393 0.51031 0.25908 0.51039 0.25963 0.51080 0.27406 0.51085 0.26939 0.51291 0.23196 0.51128 0.23050 0.50600 0.24985 0.50599 0.24984 0.51178 0.26338 0.48437 0.17557 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 Cl O C C C C C C C C C C H H H H H H H H H H H H H -0.074330 -0.413020 -0.203867 0.457202 -0.680072 -0.677775 0.024087 -0.354611 0.574477 -0.549809 -0.355010 -0.800863 0.157896 0.218363 0.215270 0.230614 0.229981 0.215143 0.219761 0.255137 0.258215 0.244153 0.244162 0.224833 0.340064 0.00000 9.98230027e-01 -1.50749252e-01 1.18105308e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5372 -0.3832 0.0300 2.5662 -69.1137 -84.2931 -81.7570 4.1135 0.1552 0.0410 9.2742 -5.9052 -3.3690 4.1135 0.1552 0.0410 48.0245 -41.5202 -4.9483 20.2262 -39.5753 -0.8972 13.4731 -16.7444 -1.8177 -0.2396 -2259.7800 -1139.6537 -265.3590 79.2639 -5.8693 101.7815 3.6193 -6.9918 3.8810 -557.4516 -441.5230 -237.9790 0.2076 -2.4086 21.5266 0 -923.4464986 9.917E-9 1.371E-5 6.8951594,-4.3903558,-2.5048036,3.0583083,0.1153727,0.0304714 C01 [X(C10H13Cl1O1)] 0.99823 -0.1507493 0.0118105 @ -0.000002348 0.000006363 0.000000091 -0.000041058 -0.000058020 0.000013981 -0.000017978 0.000037469 0.000018528 0.000008465 -0.000005996 -0.000001835 -0.000006138 -0.000016318 -0.000024329 0.000000861 -0.000014407 -0.000003467 0.000010502 0.000046724 -0.000006709 0.000007572 -0.000000569 0.000009437 0.000013851 -0.000009002 -0.000009443 -0.000004762 -0.000021818 0.000005193 0.000001741 0.000007062 -0.000006061 0.000010260 0.000003739 0.000000145 0.000028570 0.000006624 0.000012731 0.000002807 0.000000465 0.000001686 0.000000551 0.000001943 0.000002479 0.000000349 -0.000000898 0.000000561 0.000000732 -0.000003325 0.000002425 0.000002170 -0.000001165 0.000001012 -0.000003075 -0.000004315 0.000006853 -0.000001864 0.000002546 -0.000001097 0.000000257 0.000000375 -0.000002741 -0.000002428 -0.000001936 -0.000000202 0.000000004 0.000002743 -0.000001045 -0.000003505 0.000001178 -0.000001481 -0.000005534 0.000020537 -0.000016711 171.55939999999998 AuxInfo=1/0/N:5,6,12,10,8,3,9,4,11,7,1,2/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:25ClOCC3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;;s7s9;s1s8s9;s9;s3;s5;s5;s5;s6;s6;s6;s8;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000006982 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.55939999999998 0 1 AuxInfo=1/0/N:5,6,12,10,8,3,9,4,11,7,1,2/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:25ClOCC3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;;s7s9;s1s8s9;s9;s3;s5;s5;s5;s6;s6;s6;s8;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8968.inp" -scrdir="/scratch/" chk=000006982-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000006982 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 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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| 0.000164 0.000056 0.095813 0.033444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.278258e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 772.0603172144 154 352 154 49 49 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 25 25 25 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 0 171.55939999999998 AuxInfo=1/0/N:5,6,12,10,8,3,9,4,11,7,1,2/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:25ClOCC3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;;s7s9;s1s8s9;s9;s3;s5;s5;s5;s6;s6;s6;s8;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.024988 0.000000 5.327141 3.040361 0.000000 4.123126 2.495825 1.532830 0.000000 5.646909 4.142947 1.552088 2.552432 0.000000 5.677612 4.092326 1.552403 2.549850 2.562454 0.000000 4.619309 1.409180 2.599150 1.423364 3.673711 3.643673 0.000000 2.784088 3.746573 2.555483 1.417514 3.128662 3.153048 2.421775 0.000000 2.813642 3.705926 4.431236 2.898723 5.200229 5.193058 2.470132 2.475675 0.000000 4.105915 2.382626 3.896200 2.473448 4.846624 4.821231 1.413988 2.801743 1.412845 0.000000 1.835153 4.189842 3.852378 2.453653 4.436658 4.450361 2.784583 1.402589 1.417350 2.402614 0.000000 3.145542 4.929391 5.945332 4.412815 6.667411 6.659722 3.859285 3.870381 1.514104 2.550888 2.571471 0.000000 6.244817 2.561925 1.113558 2.174107 2.149001 2.151126 2.684199 3.465616 4.931041 4.094891 4.627116 6.419775 0.000000 5.058078 4.888521 2.202622 2.840845 1.105272 2.838317 4.140915 2.883609 5.173684 5.121710 4.165296 6.575568 3.084255 0.000000 6.670685 4.817832 2.199960 3.511635 1.105578 2.796078 4.572586 4.158435 6.266360 5.833381 5.503459 7.747652 2.474774 1.785896 0.000000 5.805510 3.998307 2.207324 2.797157 1.104458 3.529414 3.620558 3.423583 5.123868 4.699455 4.537636 6.523919 2.513382 1.784521 1.793623 0.000000 5.860076 3.908197 2.207968 2.795025 3.529556 1.104534 3.569651 3.464604 5.114221 4.656585 4.563738 6.513402 2.515347 3.858500 3.807705 4.385388 0.000000 6.695270 4.777084 2.201019 3.510395 2.795054 1.105648 4.550144 4.176117 6.260820 5.813621 5.514024 7.741396 2.479284 3.168455 2.572855 3.808099 1.793677 0.000000 5.089127 4.840430 2.201606 2.834376 2.839470 1.105238 4.108826 2.906497 5.160770 5.091604 4.175354 6.561886 3.085025 2.668437 3.173899 3.857907 1.784035 1.786727 0.000000 2.877301 4.660321 2.753348 2.179249 2.978995 3.030574 3.422997 1.094565 3.453361 3.895966 2.160330 4.731525 3.825840 2.388024 3.905859 3.479346 3.557738 3.943538 2.451100 0.000000 4.989769 2.546500 4.755437 3.447222 5.734626 5.699331 2.157381 3.895603 2.178228 1.094387 3.408245 2.768706 4.755303 6.110520 6.673214 5.493990 5.432446 6.644697 6.070995 4.990010 0.000000 3.045392 5.617664 6.426482 4.922242 6.919029 7.237343 4.508680 4.227394 2.173254 3.286049 2.896703 1.105430 6.965922 6.726812 8.021940 6.674581 7.232206 8.299245 7.061638 4.969137 3.542944 0.000000 3.047489 5.615885 6.426160 4.923080 7.234180 6.910861 4.508179 4.228713 2.173369 3.285119 2.897979 1.105444 6.973154 7.056475 8.295866 7.231504 6.671650 8.014394 6.704907 4.970882 3.541120 1.772361 0.000000 4.243986 4.868423 6.424979 4.912800 7.231671 7.213773 4.059019 4.643707 2.168101 2.646548 3.475843 1.102490 6.731276 7.281483 8.287478 7.009484 6.980451 8.272748 7.257382 5.600058 2.402454 1.790994 1.790971 0.000000 6.495327 0.989871 2.556961 2.560226 3.639298 3.588658 1.988671 3.956280 4.447904 3.230660 4.684173 5.774068 1.794082 4.522555 4.136699 3.583477 3.494279 4.095291 4.477726 4.707282 3.522384 6.427351 6.427070 5.801269 0.000000 C10H13ClO 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 0 171.55939999999998 AuxInfo=1/0/N:5,6,12,10,8,3,9,4,11,7,1,2/E:(1,2)/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:25ClOCC3CCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s2s4;s4;;s7s9;s1s8s9;s9;s3;s5;s5;s5;s6;s6;s6;s8;s10;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1236144 0.5449954 0.4004660 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= 5253 NPrTT= 25941 LenC2= 4919 LenP2D= 16614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.98D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -923.179155175746 -923.253214023792 -0.074058848046 -923.438321201693 -0.185107177901 -923.435572345717 0.002748855976 -923.444857984602 -0.009285638886 -923.446388825520 -0.001530840917 -923.446415638203 -0.000026812683 -923.446422625536 -0.000006987333 -923.446466771901 -0.000044146365 -923.446466856076 -0.000000084175 -923.446466883976 -0.000000027900 -923.446466985066 -0.000000101090 -923.446466990830 -0.000000005764 -923.446466991358 -0.000000000528 -923.446466991410 -0.000000000052 -923.446466991398 0.000000000012 -923.446466991 16 9.197398784145e+02 -3.715266957874e+03 1.100020295254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 2818572288 MDV= 2747252049 LenX= 2747252049 LenY= 2747227892 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 2.68D+02 8.64D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 6.25D+01 1.39D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 2.78D-01 8.63D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 2.12D-04 1.88D-03. 43 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 2.08D-08 1.39D-05. 7 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 1.73D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 1.25D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 352 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.891 2.292 129.020 -0.128 -0.034 72.864 274.941 24.586 256.812 -0.573 -0.393 107.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT727.300S 2017-04-14T09:51:25.000+02:00 -100.69571 -18.79382 -9.97017 -9.95585 -9.93107 -9.92781 -9.92218 -9.91555 -9.90690 -9.89555 -9.89553 -9.89368 -9.17472 -7.00027 -6.98685 -6.98657 -0.97180 -0.80626 -0.76174 -0.73776 -0.69406 -0.66496 -0.62594 -0.62441 -0.57091 -0.54816 -0.52276 -0.48519 -0.44193 -0.42662 -0.40066 -0.39897 -0.39047 -0.38714 -0.37343 -0.35662 -0.35056 -0.34328 -0.34224 -0.33057 -0.31663 -0.31321 -0.31020 -0.30165 -0.29649 -0.26215 -0.26099 -0.22257 -0.19267 -0.04356 -0.02918 -0.01003 0.01826 0.08228 0.08878 0.10103 0.10358 0.11352 0.11520 0.13658 0.13930 0.14630 0.16003 0.16438 0.17646 0.17697 0.17828 0.18154 0.18477 0.20837 0.21128 0.21982 0.22875 0.24977 0.25230 0.26432 0.26974 0.28317 0.29064 0.30144 0.32332 0.33531 0.34106 0.35055 0.36353 0.36587 0.37791 0.38217 0.38529 0.40575 0.41995 0.42207 0.42886 0.43809 0.44553 0.46616 0.48351 0.49338 0.50791 0.52943 0.55041 0.57453 0.58718 0.62463 0.63371 0.68956 0.70224 0.71651 0.73097 0.74121 0.74416 0.80625 0.85586 0.88790 0.90003 0.91685 0.94149 0.94467 0.95308 0.98733 1.01329 1.05594 1.06662 1.06905 1.08564 1.09351 1.10298 1.11909 1.12011 1.15342 1.17973 1.20505 1.22010 1.27742 1.31034 1.35396 1.41952 1.71839 5.88654 5.92256 5.93646 8.84304 22.29654 22.51889 22.55242 22.60610 22.61196 22.63223 22.66043 22.68373 22.70494 22.79660 41.51872 217.74772 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 Cl O C C C C C C C C C C H H H H H H H H H H H H H -0.074335 -0.413092 -0.203912 0.456805 -0.679981 -0.677801 0.024424 -0.354497 0.574515 -0.549774 -0.354926 -0.800953 0.157906 0.218339 0.215248 0.230590 0.229975 0.215152 0.219753 0.255121 0.258192 0.244186 0.244193 0.224836 0.340039 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O C C C C C C C C C C -0.074335 -0.073052 -0.046007 0.456805 -0.015804 -0.012922 0.024424 -0.099377 0.574515 -0.291582 -0.354926 -0.087738 0.00000 1.00973036e+00 -2.16265394e-03 -2.94512268e-03 1.60890995e+02 2.29221524e+00 1.29020320e+02 -1.27661827e-01 -3.36148523e-02 7.28637506e+01 -9.8915 -0.0017 -0.0015 0.0011 8.7601 9.8833 31.7078 80.2242 114.0972 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 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 29.3746 80.1904 114.0964 121.4908 153.9573 206.6269 215.6458 232.4173 243.8633 264.2838 285.1883 312.2584 346.4595 364.1615 401.8725 424.6500 486.7417 493.9467 549.5457 597.4645 621.9228 713.9900 729.1142 739.1810 871.3193 882.5826 887.0587 915.0804 955.6189 971.5214 1003.3892 1046.3689 1063.2626 1103.4111 1115.0511 1137.1175 1163.8929 1211.8957 1254.2100 1277.8936 1279.8386 1331.1767 1381.7548 1384.0276 1400.5830 1402.4958 1414.3024 1462.4417 1466.1365 1467.6205 1472.5486 1477.9750 1479.9645 1491.7423 1569.0722 1630.6587 2920.1967 2980.6253 2983.2793 2985.5805 3064.4998 3075.4817 3080.9014 3083.2888 3087.4947 3096.9531 3148.9356 3158.8072 3560.2622 2.8524 3.4408 4.3940 1.0915 4.2741 1.3616 1.8182 1.8209 1.6088 3.0150 4.6374 4.0688 1.1528 7.6464 3.5424 2.9169 3.3632 3.5240 3.1617 6.0268 5.1738 5.6869 3.2461 3.6320 1.5062 1.4128 2.6099 1.1646 1.4558 3.9900 1.4616 1.5203 1.6926 2.3733 2.4220 1.4543 1.8871 1.9838 1.3235 4.8649 1.3750 2.0429 1.2023 2.4871 1.2482 1.2247 3.6421 1.0447 1.0452 1.0499 1.2964 1.4992 1.0966 1.4516 6.2211 7.4649 1.0814 1.0350 1.0355 1.0370 1.0972 1.1001 1.0996 1.1005 1.0998 1.0997 1.0916 1.0920 1.0652 0.0015 0.0130 0.0337 0.0095 0.0597 0.0343 0.0498 0.0580 0.0564 0.1241 0.2222 0.2337 0.0815 0.5974 0.3371 0.3099 0.4695 0.5066 0.5626 1.2675 1.1790 1.7081 1.0167 1.1692 0.6737 0.6484 1.2100 0.5746 0.7833 2.2189 0.8670 0.9807 1.1274 1.7025 1.7743 1.1080 1.5062 1.7166 1.2266 4.6807 1.3270 2.1329 1.3525 2.8070 1.4427 1.4193 4.2923 1.3164 1.3238 1.3324 1.6563 1.9294 1.4152 1.9032 9.0241 11.6950 5.4334 5.4174 5.4297 5.4461 6.0711 6.1307 6.1494 6.1643 6.1772 6.2146 6.3772 6.4199 7.9548 0.0007 0.8013 0.0216 0.5370 0.3558 1.3611 3.6926 0.2662 0.3099 2.5060 0.0250 6.6672 116.6443 0.4181 0.0980 2.8857 9.2995 0.4697 13.7539 10.1461 0.1372 9.3973 1.0978 39.4880 0.1018 29.9891 3.6493 2.2840 0.1793 2.1959 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