Gaussian 09 GINC-KIMIK2022 CBGUSER 000170049 EM64L-G09RevD.01 7-Sep-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 171.05960319999997 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/CRV:1.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7609.inp" -scrdir="/scratch/" chk=000170049.chk nprocshared=4 mem=7GB #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 000170049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 10 7 19 8 20 9 21 11 23 12 8 9 13 10 14 11 15 12 16 17 18 22 1.3654 1.4261 0.9719 1.4272 0.972 1.4293 0.9725 1.4243 0.9725 1.2271 1.5398 1.5415 1.0976 1.5323 1.0969 1.5276 1.0959 1.5084 1.0945 1.0935 1.0948 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 11 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 5 5 5 9 9 17 6 6 10 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 19 20 21 23 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 22 22 107.7478 107.9902 107.8336 107.0214 108.3682 110.1277 107.8593 112.8347 107.7706 109.7289 108.9123 109.2297 106.6275 114.3501 108.9484 108.4929 109.0476 108.3856 107.1984 112.8492 110.818 108.3586 107.6894 109.9875 107.298 112.9771 110.7041 108.0417 108.738 107.8699 107.7701 111.7533 111.0735 109.4978 123.3277 120.9948 115.6766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 21 21 21 23 23 23 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 7 7 7 15 15 15 1 1 8 8 16 16 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 9 17 18 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 1 12 16 1 12 16 1 12 16 5 17 18 5 17 18 5 17 18 6 22 6 22 6 22 162.3841 -73.7538 45.9698 168.2939 -66.1777 50.8718 -60.2841 62.9219 179.6861 -179.6961 58.9341 -59.2034 64.8829 -57.6106 -179.1767 -57.3413 -179.8348 58.5991 -178.6455 58.861 -62.7051 178.1973 57.6949 -64.0321 -60.5723 178.9252 57.1983 59.6143 -60.8882 177.3849 -65.8524 55.811 177.1349 56.4682 178.1316 -60.5444 178.2844 -60.0522 61.2717 60.7251 179.6874 -57.7053 -178.3945 -59.4323 63.175 -55.2892 63.6731 -173.7197 3.911 -175.7396 -116.448 63.9014 120.7339 -58.9167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4129 LenP2D= 14300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.15D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00251 0.00417 0.00477 0.00530 0.00785 0.00990 0.01324 0.01975 0.04043 0.04319 0.04345 0.04577 0.04871 0.05270 0.05463 0.05913 0.05964 0.06104 0.06326 0.07376 0.07831 0.08081 0.10475 0.11223 0.12625 0.14926 0.15400 0.15754 0.15940 0.17042 0.17693 0.18338 0.18802 0.19166 0.19823 0.21118 0.21356 0.22566 0.23581 0.23991 0.29318 0.30059 0.30759 0.31484 0.33305 0.33518 0.33869 0.34004 0.34230 0.34337 0.34551 0.35221 0.36627 0.41683 0.43396 0.45225 0.45380 0.51432 0.52898 0.53565 0.54648 0.91520 RFO step: Lambda=-3.72414572D-07. 1 2 3 0.00149416 0.00000186 0.00000000 0.00000152 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.78408 2.78772 1.87811 2.76432 1.88671 2.77730 1.87875 2.79423 1.86649 2.35345 2.93658 2.89624 2.09495 2.91445 2.08753 2.89630 2.09697 2.89430 2.09768 2.08824 2.09800 2.11405 1.87736 1.85472 1.84910 1.92773 1.90349 1.87049 1.94146 1.93341 1.92198 1.89260 1.91771 1.93711 1.86195 1.95093 1.89642 1.89700 1.83239 1.91995 1.92069 1.96766 1.91953 1.90275 1.91890 1.91435 1.84643 1.94074 1.92201 1.91913 1.81234 1.95282 1.92974 1.92378 1.92593 1.91717 2.18392 2.13661 1.96254 1.21944 -2.96984 -0.90380 -0.58494 1.58179 -2.63762 -2.87926 -0.75773 1.33902 -3.11837 1.09032 -1.05270 0.74810 -1.41058 2.77922 -1.30652 2.81798 0.72459 2.88312 0.72444 -1.36895 3.05611 0.96610 -1.16138 -1.15239 3.04078 0.91330 0.95863 -1.13139 3.02432 -1.44488 0.67870 2.81045 0.70282 2.82640 -1.32503 2.79587 -1.36373 0.76802 0.92006 3.01438 -1.14823 2.95874 -1.23013 0.89045 -1.18752 0.90680 3.02737 -0.11850 3.03881 -2.24472 0.91258 1.90504 -1.22084 -0.00010 0.00012 0.00005 -0.00009 0.00005 0.00009 0.00010 0.00006 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00020 -0.00001 0.00000 0.00001 -0.00006 -0.00003 -0.00004 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00004 0.00003 0.00004 0.00001 -0.00002 -0.00002 -0.00006 0.00002 0.00002 0.00006 -0.00005 0.00001 0.00005 -0.00003 -0.00002 -0.00005 0.00001 0.00003 0.00007 -0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00002 -0.00004 0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00006 0.00000 -0.00005 -0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00004 0.00003 -0.00001 0.00002 0.00000 -0.00005 -0.00002 -0.00003 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00007 0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00007 0.00004 -0.00013 0.00005 -0.00012 0.00004 0.00001 -0.00003 0.00005 -0.00009 0.00015 0.00000 0.00027 0.00003 0.00008 0.00002 0.00017 -0.00007 -0.00003 -0.00001 -0.00006 0.00000 -0.00002 0.00024 0.00012 -0.00018 0.00013 0.00027 -0.00001 -0.00011 -0.00010 -0.00008 -0.00012 0.00011 0.00016 -0.00043 0.00036 0.00005 -0.00001 0.00011 -0.00020 0.00019 -0.00013 0.00011 -0.00009 -0.00030 -0.00014 0.00033 0.00009 -0.00006 0.00002 0.00012 -0.00005 -0.00007 0.00003 -0.00032 -0.00001 0.00033 -0.00034 -0.00037 -0.00026 0.00209 0.00215 0.00258 -0.00158 -0.00179 -0.00188 0.00021 0.00029 0.00015 -0.00044 -0.00034 -0.00060 -0.00049 -0.00038 -0.00064 -0.00029 -0.00018 -0.00044 -0.00035 -0.00026 -0.00010 -0.00049 -0.00040 -0.00024 -0.00069 -0.00061 -0.00045 0.00116 0.00102 0.00126 0.00108 0.00094 0.00118 0.00088 0.00074 0.00098 0.00047 0.00044 0.00040 0.00040 0.00037 0.00033 0.00042 0.00039 0.00035 -0.00007 -0.00013 -0.00004 -0.00011 -0.00043 -0.00050 -0.00025 0.00016 0.00003 -0.00008 0.00004 0.00036 0.00004 0.00010 0.00004 -0.00006 0.00021 -0.00007 -0.00011 0.00016 -0.00005 -0.00023 0.00000 -0.00043 -0.00001 -0.00007 -0.00002 0.00013 -0.00001 -0.00008 -0.00015 -0.00016 0.00005 0.00012 0.00013 0.00005 -0.00024 -0.00011 -0.00007 0.00026 0.00019 -0.00023 0.00000 -0.00013 -0.00007 -0.00022 -0.00007 0.00012 0.00010 0.00013 -0.00008 0.00010 0.00004 0.00046 -0.00042 -0.00014 0.00024 -0.00004 -0.00003 -0.00030 0.00017 -0.00003 0.00027 -0.00001 -0.00025 -0.00067 -0.00050 -0.00049 -0.00076 -0.00093 -0.00083 -0.00216 -0.00218 -0.00220 -0.00194 -0.00171 -0.00162 0.00007 -0.00005 0.00026 -0.00014 -0.00026 0.00005 0.00012 -0.00001 0.00030 0.00029 0.00053 0.00022 0.00046 0.00070 0.00038 0.00012 0.00037 0.00005 0.00081 0.00120 0.00105 0.00074 0.00113 0.00098 0.00051 0.00090 0.00075 0.00040 0.00035 0.00022 0.00025 0.00019 0.00006 0.00055 0.00049 0.00036 0.00263 0.00230 0.00235 0.00202 0.00267 0.00233 -0.00024 0.00023 0.00007 -0.00021 0.00010 0.00024 0.00007 0.00011 0.00000 -0.00002 0.00012 0.00008 -0.00011 0.00043 -0.00002 -0.00016 0.00002 -0.00026 -0.00008 -0.00010 -0.00003 0.00006 -0.00002 -0.00010 0.00009 -0.00004 -0.00013 0.00025 0.00041 0.00005 -0.00035 -0.00021 -0.00015 0.00014 0.00030 -0.00007 -0.00043 0.00023 -0.00002 -0.00023 0.00004 -0.00008 0.00029 0.00000 0.00003 0.00001 -0.00026 0.00032 -0.00009 -0.00005 0.00018 -0.00001 0.00009 -0.00035 0.00009 0.00000 -0.00005 -0.00002 0.00008 -0.00101 -0.00088 -0.00074 0.00133 0.00122 0.00175 -0.00374 -0.00396 -0.00408 -0.00173 -0.00142 -0.00147 -0.00037 -0.00039 -0.00034 -0.00063 -0.00065 -0.00060 -0.00017 -0.00019 -0.00014 -0.00006 0.00027 0.00012 -0.00003 0.00030 0.00014 -0.00057 -0.00024 -0.00040 0.00197 0.00221 0.00231 0.00182 0.00207 0.00216 0.00139 0.00164 0.00173 0.00087 0.00079 0.00062 0.00065 0.00056 0.00040 0.00097 0.00088 0.00071 0.00257 0.00216 0.00231 0.00190 0.00223 0.00183 2.78384 2.78795 1.87818 2.76411 1.88681 2.77754 1.87882 2.79434 1.86650 2.35343 2.93670 2.89632 2.09484 2.91487 2.08751 2.89614 2.09699 2.89404 2.09760 2.08815 2.09797 2.11411 1.87735 1.85462 1.84919 1.92768 1.90336 1.87074 1.94187 1.93346 1.92162 1.89240 1.91756 1.93725 1.86224 1.95086 1.89599 1.89722 1.83236 1.91973 1.92073 1.96758 1.91982 1.90275 1.91893 1.91436 1.84617 1.94106 1.92192 1.91909 1.81252 1.95280 1.92983 1.92344 1.92602 1.91716 2.18387 2.13659 1.96262 1.21843 -2.97072 -0.90455 -0.58361 1.58301 -2.63587 -2.88299 -0.76170 1.33494 -3.12010 1.08890 -1.05417 0.74773 -1.41096 2.77888 -1.30715 2.81734 0.72399 2.88295 0.72425 -1.36910 3.05605 0.96637 -1.16126 -1.15242 3.04108 0.91345 0.95806 -1.13163 3.02393 -1.44291 0.68091 2.81276 0.70464 2.82847 -1.32287 2.79726 -1.36210 0.76975 0.92093 3.01516 -1.14762 2.95939 -1.22957 0.89084 -1.18655 0.90768 3.02808 -0.11593 3.04097 -2.24242 0.91448 1.90728 -1.21901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000040 0.008859 0.001494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.133897e-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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 10 7 19 8 20 9 21 11 23 12 8 9 13 10 14 11 15 12 16 17 18 22 1.4733 1.4752 0.9939 1.4628 0.9984 1.4697 0.9942 1.4786 0.9877 1.2454 1.554 1.5326 1.1086 1.5423 1.1047 1.5327 1.1097 1.5316 1.11 1.1051 1.1102 1.1187 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0002|-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 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 7 8 9 11 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 5 5 5 9 9 17 6 6 10 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 19 20 21 23 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 22 22 107.5648 106.2677 105.9455 110.4505 109.062 107.1711 111.2376 110.7763 110.1211 108.4382 109.8766 110.9881 106.6817 111.78 108.6567 108.69 104.9879 110.0052 110.0474 112.7385 109.9811 109.0195 109.9449 109.6844 105.7928 111.1963 110.123 109.9582 103.8396 111.8881 110.566 110.2246 110.3476 109.8455 125.1295 122.4186 112.4455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 19 19 19 20 20 20 21 21 21 23 23 23 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 4 4 4 7 7 7 15 15 15 1 1 8 8 16 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 8 9 13 7 10 14 7 11 15 9 17 18 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 1 12 16 1 12 16 1 12 16 5 17 18 5 17 18 5 17 18 6 22 6 22 6 69.8685 -170.1593 -51.7841 -33.5146 90.6297 -151.1243 -164.9692 -43.415 76.72 -178.6692 62.4708 -60.315 42.863 -80.82 159.2375 -74.8584 161.4586 41.5161 165.1904 41.5073 -78.4352 175.1022 55.3532 -66.5421 -66.0272 174.2237 52.3284 54.9254 -64.8237 173.281 -82.7855 38.8867 161.0271 40.2689 161.941 -75.9186 160.1918 -78.1361 44.0043 52.7156 172.711 -65.789 169.5234 -70.4812 51.0188 -68.0398 51.9556 173.4556 -6.7894 174.1109 -128.6132 52.287 109.1509 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.05960319999997 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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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 1.13095 0.86134 1.02389 0.91816 1.42719 1.15129 1.36084 0.48319 0.33931 0.44472 1.13232 0.85943 0.94688 0.91563 1.22786 0.98674 1.24406 0.41791 0.21802 0.43822 1.13230 0.85947 0.94420 0.91569 1.21685 1.21047 1.03485 0.41331 0.38810 0.29025 1.13231 0.85949 0.94661 0.90423 1.35267 1.10113 1.00681 0.52614 0.36986 0.19853 1.13231 0.85949 0.94625 0.90468 0.96926 1.18188 1.30692 0.19047 0.41942 0.49631 1.13257 0.85911 0.98618 0.84994 1.10747 1.27280 0.98131 0.27218 0.38454 0.27700 1.17440 0.81397 0.74440 0.58136 0.89922 0.77223 0.90020 0.08702 0.05127 0.15392 1.17435 0.81403 0.74280 0.55075 0.88596 0.95022 0.74654 0.04145 0.20775 0.01403 1.17438 0.81399 0.74531 0.52856 0.88044 0.75368 0.94106 0.01960 0.03831 0.20361 1.17437 0.81394 0.76301 0.50075 0.92755 0.73017 0.92024 0.04396 0.00361 0.13011 1.17432 0.81419 0.74354 0.60253 0.80817 0.90053 0.91716 0.07541 0.18303 0.18864 1.17458 0.81391 0.79682 0.46990 0.84139 0.92003 0.74976 0.08973 0.17034 0.13179 0.52375 0.28782 0.51828 0.25618 0.51142 0.17562 0.51598 0.28898 0.52228 0.27459 0.52413 0.29594 0.50215 0.16184 0.49917 0.14382 0.50236 0.18145 0.51672 0.30494 0.49981 0.15315 3.0055 0.2178 6.0962 6.8003 -75.7327 -70.2221 -66.5529 21.6457 -0.0343 1.5412 -4.8968 0.6138 4.2830 21.6457 -0.0343 1.5412 92.2568 10.9589 3.5741 -10.2240 38.7378 36.0060 -6.8161 -5.9325 -0.4005 -4.4154 -2632.5637 -392.8769 -197.0790 181.1658 -28.0506 29.2845 6.8078 13.4725 -1.5184 -505.4075 -459.3865 -92.3611 -16.0365 6.0838 -14.2525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.05960319999997 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/CRV:1.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.792487 0.000000 3.147496 2.727881 0.000000 4.895995 3.674712 3.789223 0.000000 6.534152 4.262259 5.331481 2.697088 0.000000 2.772708 4.947935 3.563949 6.420514 8.444110 0.000000 2.796850 1.475198 2.469899 2.382005 3.767573 4.798851 0.000000 2.469665 2.467470 1.462815 2.919125 4.905795 3.578529 1.553974 0.000000 4.319675 2.420766 3.106433 1.469683 2.370571 6.075666 1.532623 2.540356 0.000000 1.473273 3.187434 2.476792 4.131370 6.222697 2.468194 2.563573 1.542259 3.888973 0.000000 5.207841 2.876757 4.433307 2.459716 1.478642 7.320568 2.552225 3.918941 1.532656 5.104235 0.000000 2.456920 4.354309 2.780745 5.269537 7.440407 1.245390 3.896496 2.536233 5.075533 1.531600 6.407830 0.000000 2.780329 2.142428 3.415088 2.555050 4.044425 5.081111 1.108597 2.197517 2.157008 2.681380 2.822805 4.184885 0.000000 3.390299 3.387712 2.070712 2.452496 4.831168 4.115844 2.175643 1.104671 2.628739 2.165814 4.123584 2.919301 2.642041 0.000000 4.741194 2.722833 2.746113 2.123546 2.662476 6.122684 2.177750 2.722702 1.109670 4.228987 2.165389 5.162938 3.080705 2.789115 0.000000 2.071933 3.843370 3.411334 4.088793 6.378594 3.118516 2.947981 2.188315 4.175974 1.110044 5.329781 2.176840 2.672554 2.408794 4.714255 0.000000 5.298807 2.635466 4.499903 3.415746 2.150766 7.432249 2.894682 4.260738 2.177423 5.414262 1.105050 6.652753 3.337418 4.679154 2.452867 5.813680 0.000000 5.130066 3.130826 5.010765 2.770421 2.138296 7.487550 2.745170 4.228077 2.182874 5.160288 1.110216 6.592816 2.566339 4.458632 3.090933 5.207158 1.812927 0.000000 2.089623 0.993852 3.054478 4.372495 5.162539 4.462399 2.012178 2.703245 3.276928 2.905933 3.731138 4.048848 2.343539 3.737723 3.651892 3.569748 3.504434 3.775147 0.000000 3.073866 2.118269 0.998404 4.138556 5.233171 3.901125 2.423925 1.988687 3.126490 2.879040 4.199026 3.339901 3.425169 2.838391 2.760893 3.877168 4.034393 4.788535 2.454007 0.000000 5.850980 4.369670 4.589873 0.994191 2.143775 7.390199 3.227284 3.866835 1.987764 5.122920 2.475434 6.236141 3.389330 3.371709 2.459809 5.068648 3.487334 2.854244 5.149370 4.888299 0.000000 3.445820 4.965664 2.926337 5.177908 7.510884 2.072756 4.283697 2.765827 5.208095 2.214875 6.658382 1.118705 4.634224 2.736145 5.193080 2.623437 7.006208 6.929766 4.843948 3.725309 6.091468 0.000000 7.242249 4.875261 6.219258 3.609147 0.987706 9.293288 4.545863 5.794125 3.259216 7.054798 2.045118 8.323235 4.723515 5.777221 3.571227 7.188921 2.455411 2.425865 5.739711 6.033617 3.010619 8.446244 0.000000 2.1830517 0.4171936 0.3946638 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= 138 138 138 138 139 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4134 LenP2D= 14281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.40D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -710.004376087923 -710.089492727063 -0.085116639139 -710.230562485895 -0.141069758832 -709.804366074792 0.426196411103 -710.234199342762 -0.429833267969 -710.281176323813 -0.046976981052 -710.281484169569 -0.000307845756 -710.281555389256 -0.000071219686 -710.281558536901 -0.000003147645 -710.281562481518 -0.000003944617 -710.281562549636 -0.000000068118 -710.281562634310 -0.000000084674 -710.281562691115 -0.000000056805 -710.281562707703 -0.000000016588 -710.281562708071 -0.000000000368 -710.281562708087 -0.000000000015 -710.281562708100 -0.000000000013 -710.281562708 17 7.082134620989e+02 -3.244863846218e+03 1.040129677825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18243887e+00 8.57005697e-02 2.39841711e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018543929 0.049471881 -0.020631819 -0.007454870 0.015549014 -0.017190110 0.013151575 0.008972360 -0.022580630 -0.004596970 -0.029461256 -0.006604755 0.009028106 -0.022015419 -0.013744149 -0.025766931 0.007963480 -0.019638947 -0.004559616 -0.005453783 -0.004627921 0.005374965 -0.013454525 0.007726117 0.003663289 0.007852131 -0.001186274 0.011972754 -0.016457446 0.016090416 -0.007408170 0.009018051 -0.001069506 0.011210005 -0.007643746 0.010289456 0.002136437 -0.006585811 0.015482911 0.005746843 -0.005213598 0.013856222 -0.003437529 -0.002644717 -0.002379598 0.002158699 -0.003829243 0.014843559 -0.008705068 0.012516495 -0.002685440 -0.006754847 0.004906091 0.016180742 0.008901330 0.014231975 0.003000703 -0.009895109 -0.011728149 -0.009306470 0.004245578 -0.000466109 0.018227560 0.003196160 -0.010589943 0.006786817 0.016337299 0.005062268 -0.000838885 0.049471881 0.013017645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -710.342390469779 -710.342416073238 -0.000025603459 -710.342414446714 0.000001626523 -710.342416519658 -0.000002072944 -710.342416551418 -0.000000031760 -710.342416565635 -0.000000014218 -710.342416566682 -0.000000001047 -710.342416566685 -0.000000000003 -710.342416566698 -0.000000000013 -710.342416567 9 7.072362649345e+02 -3.225262825925e+03 1.030894789717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.277609 -18.789287 -18.786249 -18.783576 -18.771782 -18.764663 -10.008754 -10.005773 -9.979052 -9.978356 -9.963567 -9.959430 -1.096081 -0.978577 -0.968582 -0.953749 -0.935596 -0.926585 -0.742099 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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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 1.13099 0.86138 1.02027 0.93411 1.40788 1.09214 1.41007 0.50814 0.36672 0.50235 1.13234 0.85949 0.94046 0.92941 1.19304 1.08066 1.16621 0.41872 0.32886 0.42414 1.13235 0.85946 0.94563 0.91357 1.32087 1.15103 0.96736 0.51879 0.37242 0.24578 1.13233 0.85951 0.94076 0.92395 1.10786 1.17400 1.16108 0.34983 0.41309 0.42324 1.13233 0.85956 0.93995 0.91480 0.96455 1.11826 1.35920 0.22265 0.43363 0.54121 1.13260 0.85909 0.98679 0.85727 1.10014 1.30320 0.94607 0.26411 0.38168 0.32308 1.17445 0.81400 0.74417 0.57262 0.89619 0.78759 0.86081 0.07243 0.08241 0.17763 1.17441 0.81407 0.74086 0.55919 0.87140 0.95329 0.73747 0.03446 0.23011 0.02410 1.17442 0.81402 0.74507 0.53757 0.88870 0.81927 0.84786 0.03360 0.09511 0.08022 1.17457 0.81385 0.76174 0.57568 0.93064 0.61478 0.95841 0.05260 0.00056 0.16078 1.17441 0.81420 0.74475 0.61770 0.75885 0.85351 0.97160 0.06438 0.10877 0.25871 1.17466 0.81398 0.80105 0.45259 0.83553 0.95946 0.67286 0.06266 0.14312 0.13929 0.51315 0.25551 0.50835 0.21423 0.51203 0.24790 0.50696 0.26301 0.51189 0.25062 0.51367 0.28432 0.47391 0.14647 0.47210 0.16554 0.47245 0.14956 0.50802 0.30961 0.48520 0.15182 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 F O O O O O C C C C C C H H H H H H H H H H H -0.234034 -0.473336 -0.427252 -0.485664 -0.486128 -0.154034 -0.182310 -0.139355 -0.035843 -0.043607 -0.366885 -0.055212 0.231336 0.277425 0.240072 0.230024 0.237486 0.202009 0.379618 0.362360 0.377984 0.182371 0.362978 0.00000 1.78254977e+00 3.84236695e-01 8.91514509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5308 0.9766 2.2660 5.1591 -72.7410 -70.8287 -69.7601 9.8546 -3.5355 -2.5276 -1.6310 0.2812 1.3498 9.8546 -3.5355 -2.5276 159.8915 5.7549 -32.2276 -5.5054 8.5686 10.9546 -12.0147 6.2648 -6.9055 9.1189 -2509.0088 -367.0658 -251.3715 151.7046 -8.8805 -5.2836 5.4834 -17.4111 14.8783 -484.6016 -474.0550 -115.9740 -20.3419 5.6478 -2.0583 0 -710.3424166 5.595E-9 5.383E-5 -1.2126345,0.209101,1.0035335,7.3266497,-2.6285733,-1.8792312 C01 [X(C6H11F1O5)] 1.7825498 0.3842367 0.8915145 @ -0.000041401 -0.000095798 0.000081118 0.000004602 0.000033045 -0.000122249 0.000018178 -0.000001707 0.000086349 -0.000034730 0.000010424 0.000103059 0.000054252 -0.000004784 0.000022949 0.000029060 0.000014385 -0.000014735 0.000099712 0.000044428 0.000047532 -0.000021910 -0.000091582 -0.000102798 -0.000049967 0.000006943 -0.000104473 -0.000153790 0.000131112 -0.000030034 -0.000055358 0.000026252 0.000043484 0.000028095 0.000018771 0.000075299 -0.000013163 -0.000090289 0.000005060 0.000081762 0.000029179 -0.000012056 0.000008551 -0.000018785 -0.000007432 -0.000006921 0.000040982 -0.000023896 -0.000013863 -0.000031721 0.000025020 0.000000556 0.000009204 -0.000012622 -0.000046469 0.000025364 0.000009186 0.000036932 0.000038106 -0.000012064 0.000080811 -0.000065134 -0.000043015 -0.000017947 -0.000013817 0.000005975 0.000013009 -0.000014577 -0.000019656 171.05960319999997 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/CRV:1.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000170049 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H11FO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.05960319999997 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/CRV:1.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9001.inp" -scrdir="/scratch/" chk=000170049-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 000170049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000231 0.000077 0.042101 0.013961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.045147e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 776.7893550554 142 332 142 48 48 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 23 23 23 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 0 171.05960319999997 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/CRV:1.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.792487 0.000000 3.147495 2.727881 0.000000 4.895995 3.674712 3.789223 0.000000 6.534152 4.262259 5.331481 2.697088 0.000000 2.772708 4.947935 3.563949 6.420513 8.444110 0.000000 2.796850 1.475198 2.469900 2.382005 3.767573 4.798852 0.000000 2.469664 2.467470 1.462815 2.919125 4.905795 3.578528 1.553974 0.000000 4.319675 2.420767 3.106434 1.469683 2.370571 6.075666 1.532623 2.540356 0.000000 1.473273 3.187434 2.476792 4.131370 6.222697 2.468193 2.563574 1.542258 3.888973 0.000000 5.207841 2.876757 4.433307 2.459717 1.478641 7.320568 2.552225 3.918941 1.532656 5.104235 0.000000 2.456921 4.354309 2.780745 5.269537 7.440407 1.245390 3.896497 2.536233 5.075533 1.531600 6.407831 0.000000 2.780328 2.142428 3.415088 2.555050 4.044425 5.081110 1.108597 2.197517 2.157009 2.681380 2.822806 4.184885 0.000000 3.390298 3.387712 2.070711 2.452496 4.831169 4.115843 2.175644 1.104671 2.628739 2.165813 4.123584 2.919301 2.642041 0.000000 4.741193 2.722833 2.746114 2.123546 2.662476 6.122684 2.177750 2.722702 1.109670 4.228986 2.165389 5.162938 3.080706 2.789115 0.000000 2.071933 3.843371 3.411333 4.088793 6.378594 3.118515 2.947982 2.188315 4.175975 1.110044 5.329782 2.176840 2.672554 2.408793 4.714255 0.000000 5.298808 2.635466 4.499904 3.415746 2.150765 7.432249 2.894682 4.260738 2.177424 5.414263 1.105050 6.652754 3.337419 4.679155 2.452868 5.813681 0.000000 5.130065 3.130826 5.010766 2.770421 2.138296 7.487550 2.745170 4.228077 2.182874 5.160288 1.110216 6.592817 2.566340 4.458633 3.090933 5.207158 1.812928 0.000000 2.089623 0.993851 3.054479 4.372495 5.162538 4.462399 2.012178 2.703245 3.276928 2.905934 3.731138 4.048849 2.343539 3.737723 3.651892 3.569748 3.504434 3.775146 0.000000 3.073866 2.118269 0.998404 4.138555 5.233170 3.901125 2.423925 1.988686 3.126491 2.879040 4.199026 3.339901 3.425169 2.838390 2.760893 3.877168 4.034393 4.788535 2.454008 0.000000 5.850979 4.369670 4.589873 0.994192 2.143775 7.390199 3.227284 3.866836 1.987764 5.122920 2.475435 6.236141 3.389331 3.371709 2.459809 5.068648 3.487335 2.854245 5.149370 4.888299 0.000000 3.445820 4.965664 2.926336 5.177908 7.510883 2.072756 4.283698 2.765827 5.208095 2.214874 6.658382 1.118704 4.634224 2.736145 5.193080 2.623437 7.006209 6.929766 4.843949 3.725309 6.091468 0.000000 7.242249 4.875261 6.219259 3.609147 0.987706 9.293288 4.545863 5.794125 3.259216 7.054799 2.045119 8.323236 4.723516 5.777221 3.571227 7.188921 2.455411 2.425866 5.739711 6.033617 3.010619 8.446244 0.000000 C6H11FO5 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 0 171.05960319999997 AuxInfo=1/0/N:12,11,10,9,8,7,1,6,5,4,3,2/CRV:1.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s1s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s4;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.1830517 0.4171936 0.3946638 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= 4465 NPrTT= 22863 LenC2= 4134 LenP2D= 14281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.40D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -710.112607656840 -710.181815969557 -0.069208312717 -710.280946324351 -0.099130354794 -709.712225967559 0.568720356792 -710.277679528468 -0.565453560909 -710.342166624207 -0.064487095739 -710.342470898578 -0.000304274371 -710.342573457878 -0.000102559300 -710.342579279435 -0.000005821556 -710.342474326631 0.000104952803 -710.342474102052 0.000000224579 -710.342474435829 -0.000000333778 -710.342474461183 -0.000000025354 -710.342474472284 -0.000000011101 -710.342474472888 -0.000000000604 -710.342474472895 -0.000000000006 -710.342474472889 0.000000000005 -710.342474473 17 7.072358816952e+02 -3.225262281017e+03 1.030894569793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.27D-15 1.39D-09 XBig12= 9.31D+01 3.18D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.27D-15 1.39D-09 XBig12= 4.04D+01 2.07D+00. 69 vectors produced by pass 2 Test12= 6.27D-15 1.39D-09 XBig12= 1.10D-01 4.66D-02. 69 vectors produced by pass 3 Test12= 6.27D-15 1.39D-09 XBig12= 9.75D-05 1.64D-03. 47 vectors produced by pass 4 Test12= 6.27D-15 1.39D-09 XBig12= 1.24D-08 1.05D-05. 4 vectors produced by pass 5 Test12= 6.27D-15 1.39D-09 XBig12= 8.14D-13 1.26D-07. 1 vectors produced by pass 6 Test12= 6.27D-15 1.39D-09 XBig12= 3.11D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 328 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.182 0.204 75.425 2.452 2.252 64.467 145.351 11.460 132.552 6.895 7.848 109.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT792.900S Thu Sep 7 04:40:32 2017 -24.27761 -18.78927 -18.78625 -18.78358 -18.77179 -18.76469 -10.00876 -10.00578 -9.97906 -9.97837 -9.96358 -9.95943 -1.09608 -0.97858 -0.96858 -0.95375 -0.93559 -0.92660 -0.74210 -0.71045 -0.65573 -0.59002 -0.54892 -0.53540 -0.50151 -0.48762 -0.47551 -0.46199 -0.45509 -0.43826 -0.43063 -0.41118 -0.40351 -0.38545 -0.36778 -0.36462 -0.35193 -0.33462 -0.32456 -0.31274 -0.30848 -0.29687 -0.28789 -0.25985 -0.24362 -0.24016 -0.22608 -0.22093 -0.09211 -0.01295 0.00770 0.03074 0.06514 0.08341 0.09217 0.09562 0.10038 0.11379 0.11856 0.12011 0.13020 0.13605 0.13802 0.16353 0.18434 0.19181 0.20572 0.20962 0.22323 0.23605 0.26793 0.28488 0.29228 0.29513 0.32396 0.33210 0.34462 0.36548 0.37373 0.38148 0.39414 0.40296 0.41937 0.43712 0.46169 0.48196 0.49823 0.51076 0.58592 0.61678 0.62329 0.63779 0.64717 0.65169 0.68084 0.70015 0.74178 0.75859 0.76399 0.79346 0.81676 0.83130 0.84740 0.87697 0.88263 0.89579 0.92343 0.93100 0.95595 0.96309 0.97492 0.99583 1.02992 1.04859 1.07656 1.10126 1.11675 1.13055 1.13686 1.16935 1.18351 1.22138 1.28033 1.39888 1.59283 1.60921 1.64594 1.68138 1.75593 1.89899 22.36523 22.46622 22.51682 22.55257 22.59776 22.62558 41.45137 41.47431 41.48515 41.49831 41.51848 52.94933 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 F O O O O O C C C C C C H H H H H H H H H H H -0.234040 -0.473236 -0.427178 -0.485616 -0.486071 -0.154025 -0.182506 -0.139703 -0.035858 -0.043511 -0.366973 -0.055186 0.231400 0.277514 0.240083 0.230037 0.237503 0.202039 0.379606 0.362390 0.377991 0.182359 0.362980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O O O O O C C C C C C -0.234040 -0.093630 -0.064788 -0.107625 -0.123091 -0.154025 0.048894 0.137811 0.204225 0.186527 0.072569 0.127174 0.00000 -1.78209918e+00 2.39955588e-01 -9.41547775e-01 1.04182445e+02 2.03891393e-01 7.54251906e+01 2.45193070e+00 2.25207904e+00 6.44671562e+01 -6.3619 0.0009 0.0009 0.0011 5.5143 12.6545 43.6354 56.2952 74.0740 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 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 43.5589 56.2750 74.0678 94.5578 110.5437 130.0665 180.8300 227.3999 230.9240 247.7494 261.3687 265.7189 296.7515 316.6653 429.6653 445.6233 461.6569 499.8458 542.8072 611.8567 625.5724 674.6262 737.8115 754.5674 846.0056 867.8814 917.1336 962.1798 981.6477 997.0728 1028.1541 1042.7342 1049.1884 1055.3846 1088.0998 1166.0157 1191.4512 1200.3370 1223.3102 1244.5271 1255.6370 1278.5119 1287.6878 1333.8382 1338.2851 1349.8736 1373.5552 1387.3578 1393.1921 1434.2131 1463.7198 1664.6433 2896.4648 2966.2436 2990.2721 2995.4384 3009.7557 3051.6803 3057.2600 3448.6577 3519.8924 3531.1389 3604.5687 8.0071 7.2555 4.7067 6.1568 3.6642 3.5744 5.2966 5.5754 6.2071 1.2431 4.8249 4.7305 5.8284 6.3913 2.3446 4.2209 1.1146 1.2228 3.7466 1.1450 3.6108 5.3877 4.3776 3.9081 3.4600 2.5484 2.3547 6.5413 3.1692 4.0867 2.7138 2.2633 2.1039 2.2489 2.6379 1.1069 1.1985 1.3305 1.1782 1.5549 1.1796 1.2186 1.3350 1.2381 1.3565 1.3449 1.1752 1.1881 1.4114 1.9508 1.0842 9.2197 1.0859 1.0621 1.0818 1.0837 1.0854 1.0856 1.1028 1.0645 1.0650 1.0650 1.0670 0.0090 0.0135 0.0152 0.0324 0.0264 0.0356 0.1020 0.1699 0.1950 0.0450 0.1942 0.1968 0.3024 0.3776 0.2550 0.4938 0.1400 0.1800 0.6504 0.2526 0.8325 1.4447 1.4040 1.3110 1.4591 1.1309 1.1670 3.5680 1.7993 2.3937 1.6902 1.4499 1.3645 1.4759 1.8401 0.8866 1.0024 1.1295 1.0388 1.4189 1.0957 1.1736 1.3042 1.2978 1.4314 1.4439 1.3064 1.3473 1.6141 2.3643 1.3685 15.0525 5.3676 5.5062 5.6994 5.7290 5.7930 5.9566 6.0733 7.4591 7.7742 7.8241 8.1681 3.2499 0.9067 9.4780 4.9511 3.1984 10.4911 8.4453 9.9410 3.2233 127.2810 17.9959 29.7462 6.0678 6.2775 25.6396 17.4714 30.3929 202.0457 39.6096 243.9511 22.9088 65.1970 10.4205 20.6874 42.0353 35.2848 16.3969 52.0430 42.1554 44.3869 39.1236 13.0401 49.1660 4.8132 56.6365 52.8204 50.0700 29.8874 34.9518 3.7060 10.6210 1.4876 21.8486 17.8856 12.3294 28.6572 27.9943 10.8791 3.3410 2.8570 9.7729 133.1805 74.7341 38.3482 8.7945 11.7146 51.6204 9.3923 43.2050 36.4234 36.3297 40.2520 9.8290 9 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.07 0.09 0.23 -0.09 0.09 0.02 0.01 0.16 0.08 0.10 -0.06 0.16 -0.03 -0.11 -0.17 0.11 -0.28 -0.29 -0.03 0.06 0.05 -0.01 0.10 0.09 -0.02 0.03 0.04 -0.04 0.09 0.05 -0.06 -0.06 -0.14 -0.03 -0.11 -0.16 -0.02 0.03 0.05 0.00 0.09 0.13 -0.06 0.15 0.08 -0.16 0.23 0.01 -0.18 0.01 -0.20 0.00 -0.14 -0.17 -0.08 0.09 0.04 0.00 0.16 0.06 0.10 -0.09 0.11 -0.16 -0.11 -0.20 -0.05 -0.17 -0.28 0.14 0.08 0.16 -0.06 0.07 -0.26 -0.09 0.07 -0.09 -0.02 0.00 -0.11 0.03 -0.09 0.35 -0.01 -0.17 0.17 -0.02 0.02 -0.17 0.00 0.07 -0.10 0.02 -0.02 -0.09 0.05 0.08 -0.01 -0.03 -0.06 0.06 -0.03 -0.07 0.01 -0.04 -0.06 -0.18 0.05 0.06 -0.12 0.11 -0.04 -0.10 0.09 0.20 -0.05 0.08 -0.01 0.00 -0.23 -0.13 0.03 -0.02 0.03 -0.23 -0.06 0.09 -0.11 0.03 -0.10 0.05 -0.11 -0.09 -0.14 -0.01 -0.12 0.46 -0.01 -0.07 -0.03 -0.06 0.00 -0.03 0.00 0.18 0.13 -0.04 0.11 -0.29 0.00 -0.05 -0.01 0.10 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