Gaussian 09 GINC-KIMIK2019 CBGUSER 000165242 EM64L-G09RevD.01 11-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:11,12,9,10,7,8,1,6,4,5,2,3/CRV:2.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s1s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27957.inp" -scrdir="/scratch/" chk=000165242.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 000165242 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 11 7 19 8 20 9 22 10 23 12 8 9 13 10 14 11 15 12 16 17 18 21 1.3629 1.4311 0.972 1.4285 0.972 1.4261 0.9721 1.416 0.9725 1.2271 1.5449 1.5389 1.0967 1.5324 1.0977 1.524 1.0948 1.5168 1.0947 1.0936 1.0938 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 5 5 5 8 8 12 1 1 1 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 22 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 21 21 107.9752 108.064 108.1923 107.5911 108.0603 108.8291 107.2513 115.6071 109.1127 107.6844 110.0235 108.2863 107.1905 114.0437 108.8456 108.2193 110.0072 107.9271 106.8282 112.0673 110.3728 109.4712 110.3702 108.1613 108.7836 110.0909 111.1562 108.1961 108.3199 108.0059 106.7301 111.7568 112.345 109.4587 124.3114 120.4655 115.2166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 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 5 5 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 10 10 10 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 8 12 16 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 5 12 16 5 12 16 5 12 16 1 17 18 1 17 18 1 17 18 6 21 6 21 6 21 56.5594 -69.7034 174.0678 163.6785 -71.0719 45.4739 -65.0411 57.508 175.1447 -173.9378 65.5688 -51.7343 177.2541 55.3655 -65.567 -60.5558 177.5555 56.623 60.9506 -60.9381 178.1294 64.7017 -55.3697 -177.6611 -57.0778 -177.1491 60.5594 -179.3478 60.5808 -61.7107 -63.7261 55.6039 175.4773 59.1147 178.4448 -61.6819 -179.6048 -60.2748 59.5986 60.7065 179.5706 -56.9357 -178.0168 -59.1527 64.341 -55.2133 63.6508 -172.8555 1.9462 -177.1229 -118.7213 62.2096 119.6268 -59.4423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4133 LenP2D= 14358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.04D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00345 0.00380 0.00436 0.00574 0.00818 0.01107 0.01510 0.02212 0.03398 0.04214 0.04377 0.04708 0.04959 0.05032 0.05311 0.05413 0.05836 0.06256 0.06372 0.07119 0.07437 0.07840 0.08220 0.13487 0.14485 0.15637 0.15921 0.15992 0.16559 0.16930 0.17067 0.17290 0.18139 0.19091 0.19254 0.20502 0.21381 0.22296 0.23242 0.25602 0.26762 0.29393 0.30239 0.31373 0.32998 0.33697 0.33886 0.34073 0.34194 0.34386 0.34443 0.34593 0.37515 0.40837 0.42564 0.45114 0.46186 0.51906 0.53101 0.53292 0.54575 0.86476 RFO step: Lambda=-1.29558238D-06. 1 2 3 0.00173796 0.00000247 0.00000000 0.00000230 0.00000049 0.00000049 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 2.79093 2.77132 1.88751 2.79731 1.88169 2.79429 1.87204 2.79963 1.89198 2.38256 2.91514 2.91495 2.08778 2.90900 2.09311 2.88399 2.08947 2.89413 2.08341 2.08587 2.08537 2.10571 1.83659 1.85810 1.89173 1.82646 1.90929 1.91463 1.85326 1.94350 1.90726 1.93364 1.87774 1.88285 1.93095 1.94389 1.90453 1.92350 1.82478 1.91866 1.92499 1.94854 1.91605 1.92845 1.92238 1.81924 1.85640 1.95930 1.93848 1.96131 1.86727 1.86537 1.86198 1.95919 1.95535 1.94769 2.15091 2.11579 2.01225 1.48182 -0.65477 -2.74510 2.86925 -1.31489 0.79032 -2.91456 -0.82079 1.30991 0.68749 -1.41771 2.78969 3.13064 1.07064 -1.05679 -1.03331 -3.09331 1.06245 1.10851 -0.95149 -3.07892 0.81119 -1.26244 2.87600 -1.30493 2.90463 0.75988 2.85167 0.77804 -1.36671 -0.85891 1.15987 -2.91096 1.19801 -3.06639 -0.85404 -2.96878 -0.94999 1.26236 0.97024 3.01116 -1.06448 2.98711 -1.25515 0.95239 -1.15842 0.88251 3.09005 1.90047 -1.14332 -0.17982 3.05957 -2.37984 0.85955 -0.00008 0.00000 0.00006 0.00019 0.00015 0.00001 0.00001 -0.00017 -0.00013 0.00006 -0.00003 0.00001 0.00002 0.00034 0.00003 0.00002 0.00001 0.00005 -0.00001 0.00002 0.00002 0.00005 0.00004 0.00007 0.00001 0.00015 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00018 -0.00007 -0.00020 0.00002 0.00009 0.00000 0.00003 -0.00002 -0.00003 0.00000 0.00002 0.00011 0.00000 -0.00004 0.00007 -0.00005 -0.00008 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00006 -0.00004 0.00010 0.00000 0.00002 0.00002 -0.00003 -0.00018 -0.00001 -0.00001 -0.00003 0.00000 0.00009 -0.00005 0.00006 0.00007 -0.00003 -0.00002 0.00007 -0.00003 -0.00001 0.00006 -0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00009 -0.00001 -0.00004 0.00007 -0.00003 -0.00010 0.00001 -0.00009 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00008 0.00006 -0.00008 -0.00011 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00019 -0.00010 -0.00003 -0.00003 -0.00028 -0.00004 -0.00015 -0.00011 -0.00006 -0.00001 -0.00018 -0.00003 -0.00005 0.00001 0.00009 0.00003 0.00001 -0.00002 0.00004 -0.00002 -0.00013 0.00002 0.00012 0.00001 -0.00004 -0.00001 0.00008 0.00007 -0.00010 0.00005 -0.00021 -0.00003 0.00003 0.00004 0.00011 0.00002 -0.00010 0.00010 0.00003 -0.00002 -0.00002 -0.00011 0.00033 -0.00010 0.00023 0.00008 -0.00044 -0.00012 0.00006 -0.00003 0.00003 0.00001 0.00003 0.00043 -0.00004 -0.00037 -0.00011 -0.00019 -0.00003 -0.00083 -0.00089 -0.00089 -0.00140 -0.00141 -0.00143 0.00036 -0.00005 0.00034 0.00027 0.00048 0.00029 0.00027 0.00048 0.00029 0.00024 0.00045 0.00026 0.00034 0.00043 0.00045 0.00031 0.00040 0.00042 0.00024 0.00033 0.00035 -0.00018 0.00030 -0.00004 -0.00023 0.00025 -0.00009 -0.00008 0.00040 0.00006 0.00033 0.00036 0.00044 0.00032 0.00034 0.00042 0.00029 0.00031 0.00040 0.00194 0.00167 0.00175 0.00148 0.00180 0.00153 -0.00022 -0.00001 0.00015 0.00026 0.00025 0.00004 0.00000 -0.00089 -0.00036 0.00006 0.00003 0.00012 0.00009 0.00097 0.00014 0.00001 0.00000 0.00024 0.00003 0.00007 0.00008 0.00017 0.00004 0.00040 -0.00001 0.00098 0.00018 -0.00005 -0.00009 0.00013 0.00005 -0.00024 -0.00017 0.00060 0.00007 -0.00076 -0.00039 0.00065 -0.00003 0.00032 -0.00029 -0.00018 -0.00014 0.00031 0.00111 0.00173 -0.00051 0.00016 -0.00054 -0.00176 0.00034 -0.00006 0.00011 -0.00007 -0.00015 -0.00013 -0.00031 -0.00043 0.00082 0.00207 0.00182 0.00218 -0.00237 -0.00304 -0.00184 -0.00101 -0.00108 -0.00068 0.00392 0.00217 0.00358 0.00026 0.00008 0.00002 0.00041 0.00022 0.00017 0.00023 0.00005 -0.00001 -0.00089 -0.00116 -0.00132 -0.00117 -0.00144 -0.00160 -0.00117 -0.00143 -0.00160 -0.00049 0.00245 -0.00022 -0.00077 0.00217 -0.00050 -0.00133 0.00161 -0.00106 0.00101 0.00110 0.00075 0.00105 0.00115 0.00080 0.00096 0.00106 0.00070 0.00108 0.00008 -0.00139 -0.00239 0.00063 -0.00037 -0.00022 0.00004 0.00016 0.00045 0.00015 0.00000 -0.00003 -0.00117 -0.00040 -0.00009 -0.00008 0.00006 0.00008 0.00079 0.00011 -0.00004 0.00001 0.00033 0.00006 0.00008 0.00005 0.00021 0.00002 0.00028 0.00001 0.00110 0.00019 -0.00009 -0.00010 0.00021 0.00012 -0.00034 -0.00012 0.00039 0.00004 -0.00073 -0.00035 0.00076 -0.00001 0.00022 -0.00020 -0.00015 -0.00017 0.00029 0.00100 0.00206 -0.00061 0.00039 -0.00046 -0.00220 0.00022 0.00000 0.00008 -0.00004 -0.00013 -0.00010 0.00012 -0.00046 0.00045 0.00196 0.00164 0.00215 -0.00320 -0.00393 -0.00273 -0.00241 -0.00249 -0.00211 0.00428 0.00211 0.00392 0.00053 0.00056 0.00031 0.00068 0.00070 0.00046 0.00047 0.00050 0.00025 -0.00055 -0.00072 -0.00087 -0.00086 -0.00104 -0.00118 -0.00093 -0.00110 -0.00125 -0.00067 0.00275 -0.00025 -0.00100 0.00241 -0.00059 -0.00141 0.00200 -0.00100 0.00134 0.00146 0.00119 0.00137 0.00149 0.00122 0.00125 0.00137 0.00110 0.00302 0.00175 0.00036 -0.00091 0.00243 0.00117 2.79071 2.77136 1.88768 2.79775 1.88184 2.79429 1.87202 2.79846 1.89158 2.38247 2.91506 2.91501 2.08786 2.90978 2.09322 2.88395 2.08948 2.89446 2.08347 2.08595 2.08542 2.10592 1.83661 1.85838 1.89174 1.82755 1.90948 1.91453 1.85316 1.94370 1.90739 1.93330 1.87761 1.88324 1.93099 1.94316 1.90419 1.92426 1.82477 1.91888 1.92479 1.94839 1.91588 1.92873 1.92338 1.82130 1.85579 1.95969 1.93802 1.95911 1.86750 1.86537 1.86206 1.95915 1.95522 1.94759 2.15104 2.11533 2.01270 1.48378 -0.65313 -2.74295 2.86605 -1.31882 0.78759 -2.91697 -0.82328 1.30780 0.69176 -1.41560 2.79361 3.13118 1.07120 -1.05648 -1.03262 -3.09260 1.06291 1.10898 -0.95100 -3.07867 0.81064 -1.26316 2.87514 -1.30580 2.90359 0.75870 2.85074 0.77694 -1.36795 -0.85958 1.16262 -2.91121 1.19701 -3.06398 -0.85463 -2.97019 -0.94799 1.26136 0.97158 3.01262 -1.06330 2.98848 -1.25366 0.95360 -1.15716 0.88388 3.09115 1.90349 -1.14157 -0.17947 3.05866 -2.37741 0.86072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000340 0.000069 0.007218 0.001738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.203048e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 11 7 19 8 20 9 22 10 23 12 8 9 13 10 14 11 15 12 16 17 18 21 1.4769 1.4665 0.9988 1.4803 0.9957 1.4787 0.9906 1.4815 1.0012 1.2608 1.5426 1.5425 1.1048 1.5394 1.1076 1.5261 1.1057 1.5315 1.1025 1.1038 1.1035 1.1143 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 10 2 2 2 8 8 9 3 3 3 7 7 10 4 4 4 7 7 11 5 5 5 8 8 12 1 1 1 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 22 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 21 21 105.2289 106.4614 108.3882 104.6483 109.3942 109.7001 106.1837 111.3541 109.2781 110.7897 107.5864 107.8794 110.6352 111.3767 109.1217 110.2086 104.5523 109.9311 110.2938 111.6431 109.7814 110.4918 110.1443 104.2348 106.3638 112.2597 111.0667 112.3748 106.9868 106.8777 106.6836 112.2534 112.0335 111.5943 123.2383 121.2259 115.2934 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 22 22 22 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 5 5 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 10 10 10 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 8 12 16 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 5 12 16 5 12 16 5 12 16 1 17 18 1 17 18 1 17 18 6 21 6 21 6 84.9018 -37.5157 -157.2827 164.3961 -75.3376 45.2818 -166.9921 -47.028 75.0525 39.39 -81.229 159.8377 179.3727 61.3432 -60.5496 -59.204 -177.2335 60.8737 63.5129 -54.5166 -176.4094 46.4779 -72.3322 164.7828 -74.7671 166.4228 43.5378 163.3886 44.5785 -78.3065 -49.2121 66.4558 -166.7857 68.6407 -175.6914 -48.9329 -170.0984 -54.4306 72.328 55.5906 172.5269 -60.9905 171.1488 -71.9149 54.5677 -66.3723 50.5641 177.0467 108.889 -65.5074 -10.3031 175.3005 -136.355 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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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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 1.13091 0.86142 1.01905 0.91427 1.21260 1.31080 1.42443 0.38264 0.43987 0.48760 1.13230 0.85949 0.94395 0.91086 1.34927 1.13140 0.98165 0.53735 0.39336 0.18064 1.13228 0.85948 0.94291 0.91266 1.22774 1.07960 1.15721 0.41640 0.28703 0.39341 1.13230 0.85949 0.94578 0.90184 1.34327 1.14116 0.97888 0.52690 0.37783 0.19814 1.13228 0.85951 0.94295 0.91208 1.18229 1.18323 1.10219 0.37254 0.37281 0.35163 1.13256 0.85912 0.98438 0.84467 1.10373 1.09505 1.16808 0.25793 0.36798 0.31879 1.17438 0.81401 0.74313 0.55603 0.88769 0.81805 0.86848 0.01959 0.09849 0.19694 1.17439 0.81400 0.74266 0.57095 0.88707 0.83350 0.85312 0.04365 0.09342 0.14948 1.17436 0.81404 0.74549 0.54246 0.89166 0.90204 0.79200 0.02237 0.17955 0.08661 1.17433 0.81402 0.74673 0.53300 0.90634 0.89107 0.80717 0.05674 0.11543 0.05071 1.17436 0.81410 0.76144 0.55296 0.74979 0.85098 0.99694 0.05346 0.07376 0.21128 1.17461 0.81388 0.79686 0.47199 0.84847 0.77437 0.87701 0.09143 0.17294 0.14315 0.51462 0.19128 0.51994 0.25994 0.51426 0.19560 0.51392 0.26240 0.52025 0.28104 0.51958 0.28221 0.50123 0.18150 0.49731 0.14195 0.51796 0.30904 0.50220 0.18288 0.49534 0.14468 1.2277 -1.9371 4.3551 4.9221 -88.5270 -71.3451 -65.7445 3.2989 6.5627 0.0318 -13.3214 3.8604 9.4610 3.2989 6.5627 0.0318 8.6021 10.8414 11.8836 25.5072 -45.1202 21.3388 -12.0307 -5.3212 -9.0777 5.9856 -3189.7604 -373.1409 -232.5292 -33.5734 7.4320 -13.3362 -0.0972 -9.2762 -7.5083 -451.6459 -447.5412 -107.2773 6.0395 5.5381 6.5090 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:11,12,9,10,7,8,1,6,4,5,2,3/CRV:2.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s1s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.294548 0.000000 5.109765 3.734064 0.000000 2.787151 2.652095 3.690110 0.000000 6.650328 3.695044 2.762134 5.289292 0.000000 7.610331 4.992326 2.880221 5.434151 3.293406 0.000000 3.799507 1.466521 2.439424 2.389992 3.060149 4.369757 0.000000 4.960712 2.456186 1.480270 3.026803 2.476956 2.838555 1.542628 0.000000 2.413986 2.460729 2.913716 1.478672 4.428752 5.252262 1.542525 2.547942 0.000000 6.297166 2.962815 2.441322 4.397667 1.481499 2.460054 2.545684 1.539375 3.916256 0.000000 1.476898 3.080339 4.200327 2.460515 5.315533 6.678830 2.538701 3.892582 1.526142 5.068109 0.000000 7.510452 4.338084 3.003955 5.391558 2.378274 1.260794 3.914735 2.549765 5.097494 1.531506 6.399553 0.000000 4.104317 2.067475 2.703776 3.356634 2.679016 4.791997 1.104807 2.173859 2.193114 2.738669 2.688783 4.196410 0.000000 5.106033 2.703510 2.138612 2.697954 3.432046 2.779926 2.173927 1.107624 2.789676 2.185060 4.255520 2.763347 3.084647 0.000000 2.718958 3.402135 2.444491 2.131471 4.523343 5.053266 2.180916 2.668732 1.105700 4.125178 2.175580 5.111060 2.654171 2.945688 0.000000 6.479633 2.558499 3.402618 4.515359 2.081026 3.269374 2.723966 2.192090 4.195887 1.102492 5.199514 2.201473 2.942507 2.619937 4.659969 0.000000 2.084751 3.679871 4.269370 3.433059 5.209267 6.936106 2.916420 4.220383 2.196217 5.269377 1.103797 6.621008 2.651027 4.804557 2.491342 5.496803 0.000000 2.082015 2.765415 4.877023 2.752030 5.552659 7.099743 2.774324 4.266651 2.193283 5.254189 1.103528 6.669149 2.913643 4.585962 3.106634 5.151508 1.825574 0.000000 4.060391 0.998829 4.067429 2.042364 4.498446 5.230551 1.979363 2.796357 2.423827 3.550744 3.122435 4.749089 2.844241 2.658351 3.408033 3.186442 3.958605 2.793446 0.000000 5.879180 4.433760 0.995748 4.226703 3.192378 2.216953 3.278064 2.004514 3.707354 2.710239 5.083882 2.730155 3.646219 2.286453 3.173494 3.737724 5.215164 5.762687 4.666315 0.000000 8.485128 5.022433 4.036554 6.379771 2.739235 2.070722 4.779526 3.552097 6.077410 2.246202 7.302669 1.114295 4.937663 3.793262 6.154659 2.570031 7.483853 7.483203 5.502989 3.778611 0.000000 2.304674 3.508479 4.437034 0.990643 6.203755 6.299627 3.254983 3.957350 2.022875 5.368853 2.538924 6.338634 4.113996 3.616897 2.487064 5.501181 3.552213 2.877074 2.851838 4.954703 7.346303 0.000000 6.392080 4.086015 2.168795 5.223719 1.001195 3.243682 3.107354 2.447964 4.232330 1.986812 5.148448 2.675992 2.697023 3.458334 4.090926 2.857324 4.939720 5.576632 4.819322 2.617717 3.232822 6.071500 0.000000 1.8732144 0.4294740 0.4148695 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= 138 138 139 139 139 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 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= 4151 LenP2D= 14383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.03D-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 -710.047902820721 -710.126751155381 -0.078848334660 -710.249702651415 -0.122951496034 -709.827800480058 0.421902171356 -710.253666678846 -0.425866198787 -710.299615044205 -0.045948365359 -710.299997517584 -0.000382473379 -710.300069519524 -0.000072001941 -710.300074263520 -0.000004743995 -710.300090068135 -0.000015804615 -710.300090158292 -0.000000090157 -710.300090237185 -0.000000078892 -710.300090324031 -0.000000086847 -710.300090340258 -0.000000016227 -710.300090340689 -0.000000000431 -710.300090340727 -0.000000000037 -710.300090340732 -0.000000000005 -710.300090341 17 7.082068044636e+02 -3.236386957401e+03 1.035597664813e+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. 4.83029622e-01 -7.62111584e-01 1.71344540e+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 -0.055714503 0.039673962 -0.006227869 0.000180296 -0.028961567 0.001987651 -0.016144944 0.006441496 -0.024116468 0.004900899 0.030590059 0.014246073 -0.018141117 -0.008865009 -0.023155466 0.028558792 0.001095910 -0.020101769 0.005968552 0.009201422 -0.021697973 -0.002563803 0.001367259 0.003328137 0.008689359 -0.006147699 -0.011377863 0.005818332 -0.004542956 0.001318256 0.037512429 -0.029466061 -0.004742830 -0.017398349 0.003195551 0.022900189 0.004495157 -0.005408271 -0.001289971 -0.004556129 -0.001797591 0.015032116 0.001251023 0.004853026 -0.001419085 -0.005256277 -0.003306542 0.016176660 0.004043868 -0.006780269 -0.007353361 0.005383606 -0.008735515 0.006454598 0.000747546 0.004404351 0.019398625 0.009732861 0.014461675 -0.000307939 -0.002692593 0.007026809 0.011321346 -0.007779946 -0.009404306 0.015241822 0.012964941 -0.008895736 -0.005614881 0.055714503 0.015347479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -710.351880296194 -710.352040546391 -0.000160250197 -710.352039639801 0.000000906590 -710.352042051768 -0.000002411967 -710.352207883503 -0.000165831734 -710.352206968849 0.000000914654 -710.352208175072 -0.000001206223 -710.352208157047 0.000000018025 -710.352208193325 -0.000000036278 -710.352208194020 -0.000000000695 -710.352208194046 -0.000000000026 -710.352208194052 -0.000000000006 -710.352208194 12 7.072384413801e+02 -3.228816470432e+03 1.032583207827e+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. (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 -24.264126 -18.797599 -18.788806 -18.786061 -18.785109 -18.771106 -10.011359 -9.986824 -9.975578 -9.973438 -9.973334 -9.973181 -1.079850 -0.990815 -0.967957 -0.958782 -0.937835 -0.933038 -0.734112 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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 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 1.13100 0.86140 1.02032 0.93285 1.20095 1.29190 1.41336 0.42359 0.46664 0.50502 1.13235 0.85947 0.94485 0.92014 1.27952 1.15701 1.00141 0.48743 0.40994 0.25538 1.13234 0.85950 0.93975 0.92885 1.23370 1.11729 1.08782 0.45885 0.34399 0.38125 1.13231 0.85956 0.93793 0.92080 1.11265 1.25484 1.07862 0.34741 0.47283 0.37823 1.13242 0.85939 0.95228 0.91998 1.31546 1.14339 0.95677 0.52306 0.40390 0.21497 1.13256 0.85916 0.97870 0.86892 1.34229 1.06857 0.94717 0.45243 0.20871 0.36133 1.17442 0.81397 0.73996 0.57729 0.88131 0.87453 0.80021 0.01949 0.14077 0.10174 1.17445 0.81401 0.74307 0.56998 0.89453 0.86584 0.78822 0.04388 0.15046 0.14493 1.17442 0.81407 0.74399 0.56210 0.89211 0.89397 0.77315 0.04600 0.15626 0.07018 1.17441 0.81399 0.74365 0.57783 0.88244 0.88708 0.79779 0.02787 0.12824 0.09844 1.17451 0.81404 0.75998 0.61270 0.71063 0.83483 0.99065 0.05915 0.08871 0.20288 1.17474 0.81389 0.80652 0.47887 0.96361 0.85624 0.62404 0.15106 0.03719 0.16105 0.51305 0.24072 0.51050 0.22485 0.50939 0.21866 0.50811 0.21243 0.51253 0.27468 0.51040 0.25793 0.47070 0.16446 0.47086 0.14821 0.50902 0.27913 0.47621 0.14739 0.47262 0.16729 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 -0.247027 -0.447504 -0.483354 -0.495183 -0.421605 -0.219837 -0.123685 -0.189379 -0.126240 -0.131751 -0.248088 -0.067214 0.246237 0.264646 0.271944 0.279464 0.212792 0.231674 0.364843 0.380928 0.211852 0.376402 0.360085 0.00000 -1.65858798e-01 5.67163850e-02 7.65137868e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4216 0.1442 0.1945 0.4861 -75.8249 -77.6107 -67.2954 -0.7849 -0.1081 0.5484 -2.2479 -4.0337 6.2816 -0.7849 -0.1081 0.5484 27.2295 21.1324 -30.4681 -24.8490 -17.5652 9.3328 0.8243 -0.3544 -17.1361 -16.7910 -2602.3439 -440.1383 -307.3601 -100.1460 -93.7072 -48.5960 -3.4492 -52.8465 4.8946 -501.0386 -415.4863 -128.9416 -14.0256 -17.3473 -14.2327 0 -710.3522082 5.652E-9 9.436E-5 -1.6712352,-2.9989499,4.6701852,-0.5835651,-0.0803519,0.4077484 C01 [X(C6H11F1O5)] -0.1658588 0.0567164 0.0765138 @ 0.000060017 -0.000059831 -0.000014227 0.000032253 0.000006274 -0.000034606 -0.000070039 -0.000028931 -0.000160873 0.000016305 -0.000006518 0.000010315 -0.000139983 0.000117087 0.000149956 -0.000009353 0.000057586 -0.000016233 0.000076973 -0.000029732 0.000063127 -0.000115640 0.000133026 0.000168969 -0.000025998 -0.000012891 -0.000014845 0.000093129 -0.000269283 -0.000455048 -0.000091342 0.000071308 -0.000002040 0.000037469 -0.000169912 0.000083230 -0.000016589 -0.000024323 -0.000011768 -0.000084040 0.000029294 0.000004649 0.000019628 0.000023675 0.000010969 0.000074193 0.000052919 0.000050941 0.000003538 -0.000022429 -0.000012983 0.000018079 -0.000020727 0.000026428 -0.000045357 0.000021733 0.000045676 0.000001186 0.000190233 0.000016956 0.000064639 0.000040213 0.000052119 0.000000282 0.000029881 -0.000010752 0.000100649 -0.000128653 0.000050040 171.05960319999997 AuxInfo=1/0/N:11,12,9,10,7,8,1,6,4,5,2,3/CRV:2.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s1s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000165242 EM64L-G09RevD.01 11-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:11,12,9,10,7,8,1,6,4,5,2,3/CRV:2.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s1s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29576.inp" -scrdir="/scratch/" chk=000165242-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 000165242 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| 0.000392 0.000096 0.029042 0.010395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.586460e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.6426196875 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:11,12,9,10,7,8,1,6,4,5,2,3/CRV:2.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s1s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.294549 0.000000 5.109765 3.734064 0.000000 2.787152 2.652095 3.690111 0.000000 6.650328 3.695043 2.762133 5.289292 0.000000 7.610332 4.992326 2.880222 5.434151 3.293405 0.000000 3.799507 1.466521 2.439424 2.389992 3.060148 4.369757 0.000000 4.960712 2.456186 1.480270 3.026803 2.476956 2.838555 1.542628 0.000000 2.413987 2.460729 2.913716 1.478672 4.428752 5.252263 1.542525 2.547942 0.000000 6.297167 2.962815 2.441321 4.397667 1.481499 2.460053 2.545684 1.539375 3.916256 0.000000 1.476899 3.080339 4.200328 2.460514 5.315532 6.678830 2.538700 3.892582 1.526142 5.068109 0.000000 7.510453 4.338084 3.003954 5.391558 2.378274 1.260793 3.914735 2.549765 5.097494 1.531506 6.399552 0.000000 4.104318 2.067475 2.703776 3.356634 2.679016 4.791997 1.104807 2.173859 2.193115 2.738669 2.688783 4.196409 0.000000 5.106033 2.703510 2.138612 2.697955 3.432045 2.779926 2.173927 1.107624 2.789676 2.185059 4.255520 2.763346 3.084647 0.000000 2.718958 3.402135 2.444491 2.131472 4.523342 5.053267 2.180915 2.668732 1.105700 4.125177 2.175580 5.111060 2.654171 2.945688 0.000000 6.479634 2.558499 3.402617 4.515359 2.081025 3.269373 2.723966 2.192090 4.195888 1.102492 5.199513 2.201472 2.942507 2.619937 4.659969 0.000000 2.084751 3.679871 4.269371 3.433059 5.209267 6.936107 2.916420 4.220383 2.196218 5.269377 1.103797 6.621008 2.651028 4.804557 2.491342 5.496804 0.000000 2.082016 2.765416 4.877024 2.752030 5.552659 7.099743 2.774324 4.266651 2.193283 5.254189 1.103528 6.669149 2.913643 4.585962 3.106634 5.151509 1.825574 0.000000 4.060392 0.998829 4.067429 2.042364 4.498446 5.230551 1.979364 2.796357 2.423827 3.550744 3.122435 4.749089 2.844242 2.658351 3.408033 3.186442 3.958605 2.793447 0.000000 5.879180 4.433760 0.995748 4.226703 3.192377 2.216954 3.278063 2.004513 3.707355 2.710238 5.083882 2.730155 3.646219 2.286453 3.173494 3.737723 5.215165 5.762687 4.666315 0.000000 8.485128 5.022432 4.036554 6.379772 2.739235 2.070722 4.779526 3.552097 6.077410 2.246202 7.302669 1.114296 4.937663 3.793262 6.154659 2.570031 7.483853 7.483203 5.502989 3.778611 0.000000 2.304674 3.508479 4.437034 0.990643 6.203754 6.299627 3.254983 3.957350 2.022874 5.368852 2.538923 6.338634 4.113996 3.616896 2.487063 5.501181 3.552213 2.877075 2.851837 4.954702 7.346302 0.000000 6.392081 4.086015 2.168794 5.223720 1.001195 3.243683 3.107354 2.447964 4.232330 1.986813 5.148447 2.675992 2.697022 3.458334 4.090926 2.857323 4.939720 5.576632 4.819322 2.617717 3.232822 6.071500 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:11,12,9,10,7,8,1,6,4,5,2,3/CRV:2.3,8.1/rA:23FOOOOO1CCCCCC3HHHHHHHHHHH/rB:;;;;;s2;s3s7;s4s7;s5s8;s1s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8732146 0.4294740 0.4148695 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= 4151 LenP2D= 14383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.03D-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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -710.147429878441 -710.214070313762 -0.066640435321 -710.314225885298 -0.100155571536 -709.957360152315 0.356865732983 -710.312739352112 -0.355379199797 -710.351782037984 -0.039042685872 -710.352122584609 -0.000340546625 -710.352184007518 -0.000061422908 -710.352188875186 -0.000004867668 -710.352217907562 -0.000029032376 -710.352217840308 0.000000067254 -710.352217997659 -0.000000157351 -710.352218029538 -0.000000031879 -710.352218040336 -0.000000010798 -710.352218040691 -0.000000000355 -710.352218040715 -0.000000000024 -710.352218040701 0.000000000014 -710.352218041 17 7.072383843985e+02 -3.228816397979e+03 1.032583175852e+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=53015701. 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= 1.05D+02 4.80D+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= 5.56D+01 2.28D+00. 69 vectors produced by pass 2 Test12= 6.27D-15 1.39D-09 XBig12= 1.54D-01 3.85D-02. 69 vectors produced by pass 3 Test12= 6.27D-15 1.39D-09 XBig12= 6.92D-05 9.09D-04. 47 vectors produced by pass 4 Test12= 6.27D-15 1.39D-09 XBig12= 6.52D-09 9.47D-06. 3 vectors produced by pass 5 Test12= 6.27D-15 1.39D-09 XBig12= 6.60D-13 1.09D-07. 1 vectors produced by pass 6 Test12= 6.27D-15 1.39D-09 XBig12= 3.22D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.455 -0.459 77.619 -2.539 -1.187 70.961 122.046 -0.936 151.964 -4.112 -4.566 125.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT807.800S 2017-09-11T09:09:18.000+02:00 -24.26412 -18.79760 -18.78880 -18.78606 -18.78512 -18.77111 -10.01136 -9.98683 -9.97558 -9.97344 -9.97333 -9.97318 -1.07985 -0.99082 -0.96796 -0.95878 -0.93784 -0.93304 -0.73411 -0.70768 -0.65646 -0.59591 -0.55772 -0.53444 -0.49789 -0.48927 -0.47523 -0.46084 -0.44798 -0.43763 -0.42562 -0.41558 -0.40331 -0.39821 -0.38403 -0.37055 -0.35357 -0.32690 -0.31734 -0.31107 -0.30403 -0.30301 -0.29041 -0.26731 -0.26133 -0.24787 -0.23722 -0.22087 -0.10960 -0.00503 0.01343 0.03426 0.07555 0.08291 0.09139 0.09728 0.09954 0.10394 0.12120 0.12660 0.13154 0.13996 0.14602 0.14842 0.17577 0.18180 0.20154 0.21616 0.22596 0.24492 0.26040 0.27140 0.29257 0.29751 0.32471 0.32762 0.34555 0.36132 0.38151 0.39165 0.40110 0.41202 0.42227 0.42504 0.45238 0.46402 0.47408 0.48711 0.59170 0.60813 0.61829 0.62353 0.63528 0.66120 0.70117 0.71917 0.73078 0.77266 0.77537 0.78604 0.80890 0.84483 0.84840 0.87309 0.90376 0.91123 0.92344 0.95172 0.96066 0.98203 0.99415 1.00697 1.01881 1.04211 1.05903 1.06621 1.09112 1.12365 1.12650 1.13840 1.17487 1.22181 1.26627 1.43277 1.58557 1.61485 1.64594 1.69524 1.72402 1.83581 22.36278 22.46243 22.51648 22.55837 22.60636 22.63474 41.45863 41.46278 41.47266 41.49724 41.50999 52.93154 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 -0.247036 -0.447480 -0.483334 -0.495181 -0.421595 -0.219830 -0.123590 -0.189449 -0.126371 -0.131812 -0.248060 -0.067219 0.246220 0.264677 0.271982 0.279469 0.212800 0.231674 0.364843 0.380922 0.211868 0.376410 0.360094 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 -0.247036 -0.082637 -0.102412 -0.118771 -0.061501 -0.219830 0.122630 0.075228 0.145611 0.147657 0.196413 0.144649 0.00000 1.61081778e-01 -5.84066010e-02 8.49743096e-02 9.34550498e+01 -4.59031926e-01 7.76193474e+01 -2.53940837e+00 -1.18664073e+00 7.09611270e+01 -15.8549 -6.6432 -0.0009 -0.0008 -0.0008 3.7230 49.2658 50.0206 72.1319 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 48.6890 49.9433 72.0901 92.2529 124.1643 132.2074 183.8856 212.7681 224.0495 255.3545 281.9847 301.8412 342.2852 416.5211 427.6388 463.2675 510.3705 519.3685 572.0652 576.6236 647.4810 693.2449 760.2720 822.0138 834.9438 896.2486 914.4037 917.8152 968.2292 981.8473 1031.8774 1038.2425 1060.4528 1079.2189 1106.6688 1156.8128 1188.7628 1199.9998 1221.7167 1255.4401 1271.4741 1303.4234 1325.7146 1338.4804 1346.9898 1348.5645 1368.5353 1373.6920 1386.3945 1411.3902 1453.5286 1606.2029 2947.0451 3022.6202 3029.3521 3034.1416 3051.9186 3072.4864 3112.0282 3417.6480 3444.5507 3496.8491 3571.2178 5.5502 7.7443 5.9182 5.9604 4.4214 4.0440 6.6539 6.4122 5.2713 5.1624 5.3995 5.1422 3.2493 4.4805 1.1477 4.2362 2.1318 1.3118 2.2780 1.4480 1.1293 3.6990 3.8361 4.0677 3.6260 2.3405 5.0510 3.5347 4.1180 2.8165 3.1564 1.9001 2.6784 2.1120 2.6768 1.0934 1.1525 1.2866 1.2471 1.3858 1.2751 1.3554 1.4754 1.2183 1.2145 1.2969 1.2594 1.3273 1.3713 1.5874 1.0956 7.9977 1.0886 1.0840 1.0576 1.0845 1.0858 1.0855 1.1111 1.0647 1.0644 1.0652 1.0659 0.0078 0.0114 0.0181 0.0299 0.0402 0.0416 0.1326 0.1710 0.1559 0.1983 0.2530 0.2760 0.2243 0.4580 0.1237 0.5357 0.3272 0.2085 0.4392 0.2837 0.2790 1.0474 1.3064 1.6194 1.4893 1.1077 2.4883 1.7543 2.2745 1.5997 1.9801 1.2067 1.7747 1.4493 1.9315 0.8621 0.9596 1.0915 1.0967 1.2869 1.2146 1.3567 1.5277 1.2859 1.2983 1.3896 1.3897 1.4757 1.5529 1.8630 1.3638 12.1567 5.5707 5.8353 5.7184 5.8821 5.9584 6.0375 6.3402 7.3272 7.4406 7.6741 8.0097 0.5288 1.4817 1.0820 11.7091 5.7846 15.5526 16.1612 3.7372 5.9552 5.9753 13.7785 0.7844 24.6943 12.6748 131.8062 15.7855 35.5225 62.7160 78.5144 101.6316 307.7520 41.1561 12.7763 17.5525 13.3044 31.8886 75.5120 20.4025 47.7054 14.4658 10.6170 39.0443 85.8837 7.6259 10.9765 34.9244 10.4315 24.2464 39.1354 35.2278 27.1297 64.5065 1.4256 12.9562 1.6946 4.1912 40.5068 41.3226 24.2235 9.8918 8.2188 103.5074 90.2279 9.3461 15.1620 8.2394 22.4347 8.6690 20.3899 25.1737 42.4126 43.9971 28.2366 9 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.03 0.11 0.08 0.02 -0.07 0.04 0.00 -0.04 0.01 -0.11 -0.23 -0.20 0.00 -0.08 -0.16 0.02 0.06 0.28 0.00 0.01 -0.02 0.00 0.02 -0.03 0.00 0.03 -0.10 0.01 0.04 -0.10 0.04 0.12 0.16 0.01 0.08 0.03 -0.01 0.07 0.03 -0.03 0.05 0.00 0.05 0.17 -0.28 0.03 0.11 -0.17 0.13 0.33 0.22 -0.04 -0.02 0.35 -0.07 -0.15 0.03 0.07 -0.09 0.06 0.01 0.11 -0.10 -0.12 -0.25 -0.21 0.00 -0.15 -0.09 0.05 -0.08 0.29 0.01 0.09 -0.23 -0.07 0.15 -0.23 -0.12 0.01 -0.03 -0.17 0.09 0.16 0.12 -0.10 0.11 0.02 0.02 -0.17 0.02 0.02 -0.15 0.00 -0.02 -0.07 0.01 -0.02 0.07 0.07 -0.07 0.02 0.07 -0.10 0.16 0.04 -0.04 -0.22 0.10 -0.08 -0.23 0.03 -0.03 -0.06 0.07 -0.09 0.12 0.23 -0.18 -0.02 -0.02 -0.01 -0.03 -0.05 0.12 -0.17 0.01 0.08 -0.23 0.06 -0.15 0.27 -0.10 0.05 0.06 -0.20 0.16 0.07 0.10 0.25 0.21 0.03 -0.11 -0.08 -0.11 -0.11 0.03 0.13 -0.02 -0.05 0.08 0.03 0.07 -0.18 0.12 -0.07 -0.01 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