Gaussian 09 GINC-KIMIK2024 CBGUSER 000117442 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.0807127999999 0 1 AuxInfo=1/0/N:15,12,13,14,11,10,9,3,4,2,1,8,7,5,6/E:(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3,12.1,14.1,15.1/rA:15FFFFO1O1NN1C3C3C3C3C3C3C2/rB:;;;;;s5s6;;s7;s1s9;s2s9;;s3s11s12;s4s10s12;s8s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6611.inp" -scrdir="/scratch/" chk=000117442.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 000117442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 9 10 11 12 12 12 10 11 13 14 7 7 9 15 10 11 14 13 13 14 15 1.3408 1.3408 1.3411 1.3411 1.2547 1.2547 1.4202 1.1617 1.3948 1.3949 1.3949 1.3949 1.3948 1.3949 1.4292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 10 1 1 9 2 2 9 13 13 14 3 3 11 4 4 10 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 9 9 10 11 11 9 14 14 9 13 13 14 15 15 11 12 12 10 12 12 122.0407 118.9734 118.9859 119.9951 119.9986 120.0063 120.6258 119.3792 119.995 120.6222 119.3792 119.9986 120.0063 119.995 119.9986 119.2886 120.7163 119.9951 119.2907 120.7107 119.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 8 8 15 15 12 12 3 3 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0073 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 5 5 6 6 7 7 11 11 7 7 10 10 1 1 9 9 2 2 9 9 14 14 15 15 13 13 15 15 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 14 14 14 14 10 11 10 11 1 14 1 14 2 13 2 13 4 12 4 12 3 12 3 12 3 11 3 11 4 10 4 10 179.9943 -0.0057 -0.0214 179.9786 -0.0396 -179.981 179.9604 0.019 0.0002 179.9953 -179.9998 -0.0047 0.0577 -179.9659 179.9999 -0.0237 -0.0046 179.9904 -179.9998 -0.0047 179.995 0.0 -0.0283 179.9767 179.9903 0.0142 0.0135 -179.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 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 15 15 15 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= 4095 NPrTT= 22470 LenC2= 3675 LenP2D= 13104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.45D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01421 0.01702 0.01704 0.01923 0.02153 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.09603 0.18704 0.24986 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25023 0.26125 0.30342 0.36897 0.41456 0.42608 0.45148 0.46484 0.46488 0.47144 0.50424 0.54901 0.56959 0.57017 0.57300 0.68967 0.81525 1.22292 RFO step: Lambda=-1.77592283D-05. 1 2 3 0.00140700 0.00000230 0.00000000 0.00000843 0.00000821 0.00000821 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.60736 2.60736 2.61785 2.61786 2.42849 2.42850 2.82938 2.25581 2.68844 2.68841 2.65952 2.65952 2.67218 2.67219 2.70387 2.17683 2.05313 2.05321 2.11216 2.11200 2.05902 2.14863 2.03249 2.10206 2.14857 2.03253 2.10208 2.04071 2.12123 2.12124 2.07115 2.08079 2.13124 2.07114 2.08079 2.13125 3.14191 3.14213 3.13668 -0.00485 0.00082 -3.14072 -0.00022 3.14156 3.14132 -0.00008 -0.00014 -3.14151 3.14150 0.00013 0.00015 -3.14141 3.14157 0.00001 0.00009 -3.14149 3.14148 -0.00011 -3.14156 0.00003 0.00005 -3.14156 -3.14153 0.00003 0.00005 -3.14158 -0.00089 -0.00089 -0.00112 -0.00112 0.00023 0.00022 -0.00051 0.00022 0.00082 0.00085 0.00076 0.00076 0.00015 0.00015 0.00066 0.00094 -0.00044 -0.00050 -0.00009 -0.00001 0.00010 -0.00007 0.00018 -0.00011 -0.00004 0.00016 -0.00012 0.00069 -0.00034 -0.00035 0.00011 0.00017 -0.00028 0.00011 0.00017 -0.00029 -0.00002 -0.00003 0.00026 0.00026 -0.00029 -0.00029 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00152 -0.00153 -0.00277 -0.00278 0.00228 0.00226 -0.00448 0.00089 0.00211 0.00213 0.00162 0.00162 -0.00001 -0.00001 0.00186 0.00026 -0.00015 -0.00021 -0.00011 0.00001 0.00010 -0.00017 0.00013 0.00005 -0.00012 0.00009 0.00003 0.00304 -0.00152 -0.00152 0.00056 0.00104 -0.00160 0.00056 0.00105 -0.00161 -0.00019 -0.00035 0.00360 0.00353 -0.00227 -0.00233 0.00008 0.00003 0.00015 0.00010 0.00003 -0.00006 -0.00003 -0.00012 -0.00006 -0.00008 -0.00002 -0.00003 -0.00001 0.00000 0.00007 0.00008 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00084 -0.00084 -0.00053 -0.00053 -0.00123 -0.00123 0.00044 -0.00075 0.00023 0.00024 0.00006 0.00006 -0.00009 -0.00009 0.00009 0.00116 -0.00056 -0.00060 -0.00016 -0.00010 0.00027 -0.00002 0.00016 -0.00014 0.00000 0.00015 -0.00015 0.00061 -0.00030 -0.00031 0.00015 0.00013 -0.00029 0.00016 0.00014 -0.00029 -0.00048 -0.00061 -0.00082 -0.00082 -0.00058 -0.00057 -0.00006 0.00001 -0.00007 0.00000 -0.00007 0.00000 -0.00007 0.00001 0.00005 0.00006 -0.00002 -0.00001 0.00004 0.00006 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00236 -0.00237 -0.00330 -0.00331 0.00105 0.00103 -0.00404 0.00014 0.00234 0.00238 0.00168 0.00168 -0.00010 -0.00010 0.00195 0.00145 -0.00067 -0.00077 -0.00028 -0.00009 0.00037 -0.00020 0.00029 -0.00010 -0.00012 0.00024 -0.00012 0.00365 -0.00182 -0.00183 0.00071 0.00118 -0.00189 0.00072 0.00119 -0.00191 -0.00067 -0.00096 0.00278 0.00272 -0.00285 -0.00291 0.00002 0.00004 0.00008 0.00010 -0.00004 -0.00006 -0.00010 -0.00011 -0.00002 -0.00002 -0.00004 -0.00004 0.00004 0.00005 0.00005 0.00007 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.60499 2.60499 2.61455 2.61455 2.42954 2.42954 2.82534 2.25594 2.69078 2.69078 2.66120 2.66120 2.67208 2.67208 2.70583 2.17828 2.05246 2.05244 2.11188 2.11191 2.05939 2.14843 2.03278 2.10197 2.14845 2.03278 2.10196 2.04436 2.11942 2.11941 2.07186 2.08197 2.12935 2.07186 2.08198 2.12935 3.14124 3.14117 3.13946 -0.00214 -0.00203 3.13956 -0.00020 -3.14158 3.14140 0.00002 -0.00018 -3.14157 3.14140 0.00002 0.00013 -3.14143 3.14153 -0.00003 0.00013 -3.14144 3.14152 -0.00004 -3.14154 0.00003 0.00006 -3.14156 -3.14155 0.00001 0.00004 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001118 0.000394 0.003599 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.648037e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 7 8 9 9 10 11 12 12 12 10 11 13 14 7 7 9 15 10 11 14 13 13 14 15 1.3798 1.3798 1.3853 1.3853 1.2851 1.2851 1.4972 1.1937 1.4227 1.4226 1.4074 1.4074 1.4141 1.4141 1.4308 -DE/DX = -0.0009|-DE/DX = -0.0009|-DE/DX = -0.0011|-DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0007 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 5 5 6 7 7 10 1 1 9 2 2 9 13 13 14 3 3 11 4 4 10 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 9 9 10 11 11 9 14 14 9 13 13 14 15 15 11 12 12 10 12 12 124.7232 117.6354 117.6405 121.0178 121.009 117.9732 123.1074 116.4532 120.4393 123.1039 116.4555 120.4405 116.9241 121.5378 121.5382 118.6682 119.2207 122.111 118.6678 119.2204 122.1118 -DE/DX = 0.0009|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003 A22 8 15 12 3 -1 180.0183 -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 5 5 6 6 7 7 11 11 7 7 10 10 1 1 9 9 2 2 9 9 14 14 15 15 13 13 15 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 14 14 14 10 11 10 11 1 14 1 14 2 13 2 13 4 12 4 12 3 12 3 12 3 11 3 11 4 10 4 179.7187 -0.2782 0.0468 180.05 -0.0127 -180.0018 179.9843 -0.0048 -0.0081 -179.9954 179.995 0.0076 0.0086 -179.9895 179.9984 0.0003 0.0051 -179.9942 179.9933 -0.0061 -179.9979 0.0014 0.0027 -179.9979 -179.9967 0.0014 0.0027 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.0807127999999 AuxInfo=1/0/N:15,12,13,14,11,10,9,3,4,2,1,8,7,5,6/E:(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3,12.1,14.1,15.1/rA:15FFFFO1O1NN1C3C3C3C3C3C3C2/rB:;;;;;s5s6;;s7;s1s9;s2s9;;s3s11s12;s4s10s12;s8s12;/rC:;;;;;;;;;;;;;;; 0.000000 4.752800 0.000000 5.471710 2.708800 0.000000 2.708800 5.471524 4.755300 0.000000 4.042762 2.431058 4.944936 5.906839 0.000000 2.431249 4.042744 5.907023 4.945059 2.195200 0.000000 2.788907 2.788959 4.799029 4.798893 1.254737 1.254660 0.000000 5.845815 5.845724 3.547028 3.547035 7.489380 7.489549 6.800700 0.000000 2.376728 2.376730 3.634166 3.634025 2.306020 2.306101 1.420200 5.380500 0.000000 1.340843 3.644241 4.130890 2.361052 3.569806 2.727739 2.437841 4.836489 1.394809 0.000000 3.644277 1.340843 2.361101 4.130704 2.727631 3.569906 2.437928 4.836392 1.394859 2.416000 0.000000 3.634601 3.634526 2.378057 2.377959 4.941074 4.941225 4.209800 2.590900 2.789600 2.415985 2.415898 0.000000 4.130607 2.361935 1.341143 3.645115 4.121776 4.721636 3.714421 3.503073 2.415985 2.789817 1.394900 1.394809 0.000000 2.361935 4.130507 3.645249 1.341056 4.721472 4.121881 3.714326 3.503167 2.415898 1.394900 2.789717 1.394859 2.416000 0.000000 4.807684 4.807597 2.795628 2.795595 6.342512 6.342674 5.639000 1.161700 4.218800 3.722932 3.722838 1.429200 2.445663 2.445750 0.000000 0.9394248 0.5067055 0.3291624 -18.82762 -14.25851 -14.06879 -10.08256 -10.08254 -10.08148 -10.08147 -10.04427 -10.03587 -10.00044 -1.21910 -1.21760 -1.20497 -1.20280 -1.18104 -1.01086 -0.91516 -0.89995 -0.83781 -0.77910 -0.75185 -0.66048 -0.64834 -0.60210 -0.59645 -0.56246 -0.54558 -0.54205 -0.53726 -0.51697 -0.51361 -0.50786 -0.48938 -0.47108 -0.45973 -0.45271 -0.42190 -0.40715 -0.40304 -0.39832 -0.38896 -0.36225 -0.35868 -0.34847 -0.31123 -0.30044 -0.28950 -0.28840 -0.26275 -0.17970 -0.11602 -0.11140 -0.06528 -0.06484 -0.01724 0.00025 0.03161 0.06265 0.07343 0.10224 0.10754 0.14274 0.15575 0.17656 0.18276 0.18968 0.20365 0.23259 0.23987 0.24334 0.25721 0.27566 0.27678 0.30330 0.31277 0.31280 0.32584 0.32602 0.32685 0.33408 0.34061 0.38368 0.40338 0.40842 0.43003 0.44346 0.45468 0.49466 0.50271 0.51210 0.51465 0.51611 0.52683 0.57036 0.60258 0.61189 0.64049 0.64634 0.70306 0.71036 0.75392 0.77510 0.78266 0.81919 0.84003 0.84193 0.85547 0.86748 0.89913 0.91235 0.91894 0.95888 0.97302 1.00410 1.00864 1.02315 1.03346 1.05810 1.06194 1.09988 1.13968 1.27949 1.30859 1.34255 1.55671 1.76117 1.81585 1.89157 1.89838 1.98139 22.10825 22.41373 22.43823 22.51230 22.57230 22.59284 22.68581 31.30429 31.44021 41.43481 41.55176 52.89206 52.92084 52.92204 52.96383 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 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ 1.13099 0.86123 1.03390 0.90967 1.36584 1.17190 1.38595 0.42240 0.33256 0.47760 1.13099 0.86123 1.03390 0.90967 1.36584 1.17190 1.38594 0.42239 0.33256 0.47760 1.13097 0.86128 1.03139 0.90810 1.35574 1.17853 1.39504 0.43090 0.33589 0.47866 1.13097 0.86128 1.03139 0.90808 1.35574 1.17858 1.39503 0.43088 0.33587 0.47864 1.13271 0.85881 0.99110 0.92430 1.26549 1.01482 1.02895 0.36736 0.22151 0.35067 1.13271 0.85881 0.99109 0.92427 1.26538 1.01496 1.02897 0.36727 0.22155 0.35064 1.15950 0.83053 0.89614 0.57549 1.00348 0.97380 1.00161 0.17803 0.04192 0.30487 1.16046 0.82954 0.95889 0.75728 1.09304 0.80575 0.80866 0.13518 0.18941 0.19129 1.17414 0.81402 0.76107 0.30225 0.82358 0.94339 0.89640 -0.03271 -0.03254 0.23405 1.17429 0.81396 0.77626 0.24447 0.90637 0.78712 0.87330 0.08919 0.04169 0.17462 1.17429 0.81396 0.77627 0.24450 0.90637 0.78710 0.87330 0.08910 0.04169 0.17462 1.17418 0.81402 0.75167 0.39375 0.89314 0.92966 0.86005 -0.02076 -0.22439 0.24621 1.17428 0.81391 0.77252 0.28564 0.89995 0.78482 0.88072 0.07216 0.00993 0.17792 1.17428 0.81391 0.77253 0.28560 0.89996 0.78482 0.88073 0.07211 0.00994 0.17791 1.17445 0.81374 0.77600 0.26801 0.94877 0.82222 0.81768 0.13308 0.24315 0.19237 -0.9999 -0.0007 -0.0005 0.9999 -110.9872 -89.1903 -76.1348 -0.0007 0.0008 0.0011 -18.8831 2.9138 15.9693 -0.0007 0.0008 0.0011 21.6680 -0.0081 -0.0033 -9.5341 -0.0056 -0.0177 2.3676 -0.0020 0.0009 0.0042 -2898.8645 -1055.0257 -65.6480 -0.0006 0.0269 0.0075 0.0036 -0.0012 0.0044 -594.8616 -373.3223 -171.6028 0.0167 -0.0035 0.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.0807127999999 AuxInfo=1/0/N:15,12,13,14,11,10,9,3,4,2,1,8,7,5,6/E:(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3,12.1,14.1,15.1/rA:15FFFFO1O1NN1C3C3C3C3C3C3C2/rB:;;;;;s5s6;;s7;s1s9;s2s9;;s3s11s12;s4s10s12;s8s12;/rC:;;;;;;;;;;;;;;; 0.000000 4.921297 0.000000 5.565787 2.686699 0.000000 2.686642 5.565778 4.827942 0.000000 4.231002 2.587194 5.073156 6.060665 0.000000 2.587711 4.230756 6.060672 5.073535 2.276930 0.000000 2.950585 2.950304 4.943620 4.943745 1.285102 1.285108 0.000000 5.910151 5.910501 3.612706 3.612200 7.682631 7.682749 7.001730 0.000000 2.464146 2.464092 3.709818 3.709823 2.382898 2.382967 1.497245 5.504486 0.000000 1.379754 3.728876 4.188510 2.402152 3.680700 2.827694 2.541844 4.924712 1.422660 0.000000 3.728897 1.379755 2.402154 4.188496 2.827399 3.680668 2.541719 4.924892 1.422644 2.438559 0.000000 3.689556 3.689571 2.414792 2.414790 5.101864 5.102060 4.377181 2.624550 2.879936 2.469004 2.468994 0.000000 4.180522 2.369503 1.385307 3.681887 4.234058 4.839121 3.831955 3.573679 2.456287 2.803316 1.407358 1.414059 0.000000 2.369474 4.180509 3.681887 1.385310 4.839052 4.234350 3.832031 3.573428 2.456287 1.407359 2.803299 1.414059 2.410388 0.000000 4.850493 4.850519 2.838762 2.838764 6.504445 6.504664 5.808009 1.193722 4.310765 3.779821 3.779811 1.430829 2.482625 2.482630 0.000000 0.8968868 0.4838206 0.3142827 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= 145 145 145 145 145 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 4095 NPrTT= 22470 LenC2= 3657 LenP2D= 12958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.57D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -924.618536421363 -924.133419040652 0.485117380711 -924.466034659986 -0.332615619334 -924.862294124356 -0.396259464370 -924.875665647067 -0.013371522711 -924.888806799518 -0.013141152451 -924.891556856965 -0.002750057447 -924.891988008308 -0.000431151343 -924.892575901873 -0.000587893565 -924.892618839147 -0.000042937274 -924.892621661756 -0.000002822609 -924.892549058318 0.000072603438 -924.892549189621 -0.000000131302 -924.892549228455 -0.000000038834 -924.892549290357 -0.000000061902 -924.892549299623 -0.000000009267 -924.892549300373 -0.000000000749 -924.892549300809 -0.000000000436 -924.892549300833 -0.000000000024 -924.892549300832 0.000000000001 -924.892549301 20 9.222141308049e+02 -4.156738077290e+03 1.320399263013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942755. IVT= 87880 IEndB= 87880 NGot= 939524096 MDV= 875302742 LenX= 875302742 LenY= 875279801 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.93406429e-01 -2.88524298e-04 -2.12775202e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 0.003141447 -0.032046299 0.000015890 0.003129698 0.032050818 0.000002193 -0.017376911 0.028075507 0.000002795 -0.017410597 -0.028148997 -0.000011593 0.020489492 0.043064643 -0.000027279 0.020507518 -0.043130781 0.000012833 0.014453886 0.000081921 0.000030517 -0.070623792 0.000000478 0.000018678 -0.013320429 0.000013469 0.000007247 -0.009378285 0.005400260 -0.000077253 -0.009336467 -0.005414094 -0.000001673 -0.022847810 -0.000020699 0.000032215 0.017082998 -0.014011506 -0.000011279 0.017073328 0.014092486 0.000046247 0.064415924 -0.000007204 -0.000039539 0.070623792 0.021119840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -924.910392841390 -924.910939915699 -0.000547074309 -924.910927238948 0.000012676751 -924.910946818737 -0.000019579789 -924.910948567279 -0.000001748542 -924.910950168681 -0.000001601403 -924.910930677806 0.000019490875 -924.910930798530 -0.000000120724 -924.910930225583 0.000000572948 -924.910930865880 -0.000000640297 -924.910930888853 -0.000000022973 -924.910930889684 -0.000000000831 -924.910930889875 -0.000000000191 -924.910930889872 0.000000000003 -924.910930889901 -0.000000000028 -924.910930890 15 9.210603521002e+02 -4.110111953155e+03 1.297929523609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942755. IVT= 87880 IEndB= 87880 NGot= 939524096 MDV= 875302742 LenX= 875302742 LenY= 875279801 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.354832 -24.354830 -24.352422 -24.352415 -18.842566 -18.842556 -14.263135 -14.076950 -10.090207 -10.090183 -10.086541 -10.086527 -10.058326 -10.044130 -10.008399 -1.197752 -1.196554 -1.183286 -1.182325 -1.157261 -1.001482 -0.906810 -0.889521 -0.824609 -0.776717 -0.741828 -0.653018 -0.647534 -0.600988 -0.584271 -0.554877 -0.538431 -0.535228 -0.525101 -0.513982 -0.506901 -0.496520 -0.476427 -0.476322 -0.448925 -0.440540 -0.412310 -0.403387 -0.399901 -0.394046 -0.389755 -0.360740 -0.354356 -0.353827 -0.311189 -0.307647 -0.295136 -0.292129 -0.276448 -0.188892 -0.132554 -0.119635 -0.094569 -0.078766 -0.034004 -0.022743 0.000652 0.036789 0.047467 0.072439 0.077280 0.109620 0.134826 0.171862 0.179033 0.187487 0.187609 0.227317 0.233638 0.234039 0.254622 0.260296 0.270891 0.290742 0.295638 0.302846 0.312098 0.321877 0.326233 0.326357 0.328863 0.386811 0.391974 0.398403 0.412341 0.429434 0.454213 0.460457 0.479904 0.496173 0.511188 0.511387 0.522537 0.562200 0.596238 0.598510 0.632320 0.636110 0.694896 0.704487 0.762034 0.765132 0.778231 0.811572 0.826874 0.830304 0.834196 0.863532 0.891696 0.908942 0.913705 0.962763 0.978613 0.997998 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-12.8128746,1.1641828,11.6486918,-0.0012941,0.0087127,0.0051049 C01 [X(C7F4N2O2)] -0.2617204 0.0000715 0.0024084 @ -0.000298792 0.000840721 0.000011488 -0.000319763 -0.000833070 0.000017848 0.000563840 -0.000963274 -0.000000629 0.000565386 0.000964694 -0.000000513 -0.000399292 0.000470523 0.000241500 -0.000421312 -0.000473514 0.000271539 0.000306281 -0.000008642 -0.000727470 -0.000223542 0.000010362 0.000017467 0.001233620 -0.000008701 0.000162614 0.000715823 -0.001550636 0.000018140 0.000710283 0.001562492 0.000032409 0.001456218 0.000014484 0.000024566 -0.001721970 0.001417374 -0.000018204 -0.001727332 -0.001421254 -0.000016586 -0.000439447 -0.000021559 -0.000034169 220.0807127999999 AuxInfo=1/0/N:15,12,13,14,11,10,9,3,4,2,1,8,7,5,6/E:(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3,12.1,14.1,15.1/rA:15FFFFO1O1NN1C3C3C3C3C3C3C2/rB:;;;;;s5s6;;s7;s1s9;s2s9;;s3s11s12;s4s10s12;s8s12;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000117442 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7F4N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.0807127999999 0 1 AuxInfo=1/0/N:15,12,13,14,11,10,9,3,4,2,1,8,7,5,6/E:(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3,12.1,14.1,15.1/rA:15FFFFO1O1NN1C3C3C3C3C3C3C2/rB:;;;;;s5s6;;s7;s1s9;s2s9;;s3s11s12;s4s10s12;s8s12;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7005.inp" -scrdir="/scratch/" chk=000117442-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 000117442 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 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| 0.001728 0.000751 0.007240 0.001895 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.794084e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 966.2111740357 150 360 150 54 54 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.0807127999999 AuxInfo=1/0/N:15,12,13,14,11,10,9,3,4,2,1,8,7,5,6/E:(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3,12.1,14.1,15.1/rA:15FFFFO1O1NN1C3C3C3C3C3C3C2/rB:;;;;;s5s6;;s7;s1s9;s2s9;;s3s11s12;s4s10s12;s8s12;/rC:;;;;;;;;;;;;;;; 0.000000 4.921298 0.000000 5.565788 2.686699 0.000000 2.686642 5.565778 4.827941 0.000000 4.231002 2.587194 5.073156 6.060664 0.000000 2.587711 4.230756 6.060672 5.073535 2.276930 0.000000 2.950585 2.950304 4.943620 4.943744 1.285101 1.285108 0.000000 5.910151 5.910500 3.612705 3.612200 7.682630 7.682749 7.001730 0.000000 2.464147 2.464093 3.709818 3.709822 2.382897 2.382967 1.497245 5.504485 0.000000 1.379754 3.728877 4.188511 2.402151 3.680700 2.827693 2.541845 4.924712 1.422660 0.000000 3.728897 1.379755 2.402155 4.188496 2.827398 3.680667 2.541719 4.924892 1.422643 2.438559 0.000000 3.689556 3.689571 2.414791 2.414790 5.101864 5.102060 4.377181 2.624549 2.879936 2.469004 2.468994 0.000000 4.180522 2.369503 1.385307 3.681886 4.234057 4.839120 3.831955 3.573680 2.456287 2.803316 1.407358 1.414059 0.000000 2.369474 4.180510 3.681887 1.385309 4.839052 4.234350 3.832032 3.573428 2.456287 1.407359 2.803299 1.414060 2.410388 0.000000 4.850493 4.850519 2.838761 2.838764 6.504444 6.504663 5.808009 1.193721 4.310764 3.779821 3.779811 1.430828 2.482625 2.482630 0.000000 C7F4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.0807127999999 AuxInfo=1/0/N:15,12,13,14,11,10,9,3,4,2,1,8,7,5,6/E:(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:1.2,2.3,3.3,4.3,5.3,6.3,7.3,12.1,14.1,15.1/rA:15FFFFO1O1NN1C3C3C3C3C3C3C2/rB:;;;;;s5s6;;s7;s1s9;s2s9;;s3s11s12;s4s10s12;s8s12;/rC:;;;;;;;;;;;;;;; 0.8968868 0.4838206 0.3142827 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= 4095 NPrTT= 22470 LenC2= 3657 LenP2D= 12958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.57D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 145 145 145 145 145 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -924.613307995291 -924.295194778907 0.318113216383 -924.790541670783 -0.495346891875 -924.882150914217 -0.091609243435 -924.892187184456 -0.010036270238 -924.909238798805 -0.017051614350 -924.910860526165 -0.001621727359 -924.910944597432 -0.000084071267 -924.910935114420 0.000009483012 -924.910949856713 -0.000014742293 -924.910930629713 0.000019227000 -924.910930527961 0.000000101752 -924.910930780820 -0.000000252859 -924.910930707880 0.000000072940 -924.910930870974 -0.000000163094 -924.910930887140 -0.000000016166 -924.910930887538 -0.000000000398 -924.910930887620 -0.000000000083 -924.910930887631 -0.000000000011 -924.910930888 19 9.210603548184e+02 -4.110112003936e+03 1.297929544194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65942995. IVT= 88120 IEndB= 88120 NGot= 939524096 MDV= 875302502 LenX= 875302502 LenY= 875279561 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= 11325 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65859759. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.08D-14 2.08D-09 XBig12= 4.95D+02 1.72D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.08D-14 2.08D-09 XBig12= 7.72D+02 9.10D+00. 45 vectors produced by pass 2 Test12= 1.08D-14 2.08D-09 XBig12= 6.51D+00 5.57D-01. 45 vectors produced by pass 3 Test12= 1.08D-14 2.08D-09 XBig12= 1.21D-02 2.23D-02. 45 vectors produced by pass 4 Test12= 1.08D-14 2.08D-09 XBig12= 8.21D-06 6.74D-04. 24 vectors produced by pass 5 Test12= 1.08D-14 2.08D-09 XBig12= 7.93D-09 1.60D-05. 2 vectors produced by pass 6 Test12= 1.08D-14 2.08D-09 XBig12= 1.81D-12 2.07D-07. 2 vectors produced by pass 7 Test12= 1.08D-14 2.08D-09 XBig12= 2.14D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 253 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.998 0.000 109.647 0.004 -0.023 36.967 352.134 -0.012 328.439 -0.001 -0.175 52.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT545.800S 2017-08-21T13:55:02.000+02:00 -24.35483 -24.35483 -24.35242 -24.35242 -18.84257 -18.84256 -14.26314 -14.07695 -10.09021 -10.09018 -10.08654 -10.08653 -10.05833 -10.04413 -10.00840 -1.19775 -1.19655 -1.18329 -1.18233 -1.15726 -1.00148 -0.90681 -0.88952 -0.82461 -0.77672 -0.74183 -0.65302 -0.64753 -0.60099 -0.58427 -0.55488 -0.53843 -0.53523 -0.52510 -0.51398 -0.50690 -0.49652 -0.47643 -0.47632 -0.44892 -0.44054 -0.41231 -0.40339 -0.39990 -0.39405 -0.38976 -0.36074 -0.35436 -0.35383 -0.31119 -0.30765 -0.29514 -0.29213 -0.27645 -0.18889 -0.13255 -0.11963 -0.09457 -0.07877 -0.03400 -0.02274 0.00065 0.03679 0.04747 0.07244 0.07728 0.10962 0.13483 0.17186 0.17903 0.18749 0.18761 0.22732 0.23364 0.23404 0.25462 0.26030 0.27089 0.29074 0.29564 0.30285 0.31210 0.32188 0.32623 0.32636 0.32886 0.38681 0.39197 0.39840 0.41234 0.42943 0.45421 0.46046 0.47990 0.49617 0.51119 0.51139 0.52254 0.56220 0.59624 0.59851 0.63232 0.63611 0.69490 0.70449 0.76203 0.76513 0.77823 0.81157 0.82687 0.83030 0.83420 0.86353 0.89170 0.90894 0.91370 0.96276 0.97861 0.99800 1.00414 1.00924 1.03739 1.05055 1.06215 1.09510 1.12750 1.26903 1.29249 1.32640 1.51812 1.71730 1.79225 1.87744 1.88345 1.96526 22.09911 22.41072 22.43671 22.50267 22.55585 22.57570 22.65841 31.28291 31.42319 41.40834 41.51959 52.88187 52.91235 52.92028 52.95605 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F O O N N C C C C C C C -0.106793 -0.106785 -0.122421 -0.122420 -0.151168 -0.151177 0.042125 0.053157 0.159510 0.111910 0.111867 0.216438 0.117299 0.117254 -0.168799 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F O O N N C C C C C C C -0.106793 -0.106785 -0.122421 -0.122420 -0.151168 -0.151177 0.042125 0.053157 0.159510 0.111910 0.111867 0.216438 0.117299 0.117254 -0.168799 0.00000 -2.61717255e-01 -8.69561542e-05 -2.40845525e-03 1.64997849e+02 -2.88110856e-04 1.09647205e+02 4.23666156e-03 -2.26582330e-02 3.69665761e+01 -77.3927 -6.0032 -2.1858 -0.0007 -0.0006 0.0009 5.9935 61.0188 112.3010 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 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 -77.3694 61.0169 112.3008 113.9549 118.1675 190.3869 209.7831 278.5005 293.7676 304.6253 306.3475 326.2615 368.8564 376.6195 411.2607 437.4093 468.4004 471.2214 514.4288 595.9211 646.9363 702.3008 703.0521 756.9449 760.1366 833.3193 938.9513 1023.5350 1074.4054 1166.7015 1233.5211 1340.9365 1354.4100 1370.6552 1425.8739 1450.3040 1567.1761 1613.2785 2206.1472 16.1526 15.2578 18.5077 16.5712 14.5338 14.3255 16.4124 17.9076 13.0349 18.4580 15.3948 16.6191 15.3063 12.6142 15.4270 12.3825 13.3262 16.2934 15.5224 12.6235 12.1898 13.2445 14.9209 12.0535 12.5254 14.0433 14.1475 12.8043 13.6428 14.8179 12.5585 12.6444 12.1673 13.9309 12.2066 12.6071 12.0469 12.0244 12.6203 0.0570 0.0335 0.1375 0.1268 0.1196 0.3059 0.4256 0.8183 0.6628 1.0092 0.8512 1.0423 1.2270 1.0542 1.5373 1.3958 1.7226 2.1316 2.4202 2.6412 3.0059 3.8489 4.3453 4.0690 4.2641 5.7457 7.3488 7.9034 9.2788 11.8839 11.2585 13.3956 13.1505 15.4200 14.6220 15.6236 17.4325 18.4387 36.1900 0.0000 2.4120 0.0000 0.3124 2.9523 8.5910 0.6107 0.9161 0.0272 1.3917 1.0713 0.4577 0.3155 0.0000 0.0455 0.6781 0.4439 0.1735 0.6151 0.3157 0.0000 4.3174 51.6445 0.1205 0.0814 6.5424 139.0525 34.9546 0.4608 227.8374 113.7826 0.3356 25.8178 17.0430 0.3059 391.6156 7.2743 14.1838 1.2702 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.68 0.00 0.00 -0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.36 0.00 0.00 0.36 0.00 0.00 0.20 0.00 0.00 0.56 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 0.25 0.00 0.00 -0.47 0.00 0.00 0.47 0.00 0.00 -0.49 0.00 0.00 0.49 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.39 0.00 0.00 0.39 0.00 0.00 -0.35 0.00 0.00 -0.35 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 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