Gaussian 09 GINC-KIMIK2031 CBGUSER 000020296 EM64L-G09RevD.01 26-Apr-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 144.0838 0 1 AuxInfo=1/0/N:9,11,4,5,6,7,8,10,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6;s8;s1s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28089.inp" -scrdir="/scratch/" chk=000020296.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 000020296 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 11 7 10 8 10 5 6 12 13 7 14 15 8 16 17 18 19 9 20 21 22 11 23 24 25 1.4212 1.3679 1.23 1.2235 1.5267 1.527 1.0971 1.0971 1.5221 1.0972 1.0973 1.5184 1.0956 1.0957 1.0964 1.0964 1.5068 1.0928 1.0935 1.0927 1.4987 1.0928 1.0929 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 1 1 1 5 5 18 2 2 6 8 8 8 20 20 21 1 1 3 10 10 10 23 23 24 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 9 9 20 21 22 21 22 22 3 11 11 23 24 25 24 25 25 115.8258 111.348 109.7726 109.5961 109.5287 109.7733 106.7109 111.6732 110.2853 110.2216 109.408 109.2279 105.8517 112.548 109.9819 109.8412 107.9485 107.814 108.5983 108.8552 109.3931 109.4632 110.0209 109.997 109.0968 122.8837 121.0132 116.103 109.5745 109.7256 109.5835 108.8426 110.2279 108.8696 126.031 109.9071 124.0619 109.8117 109.8083 109.3733 110.6528 108.5805 108.5815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 16 16 17 17 2 2 2 6 6 6 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 18 19 3 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 18 19 1 18 19 1 18 19 2 9 2 9 2 9 20 21 22 20 21 22 23 24 25 23 24 25 179.995 -59.7564 59.7333 0.0015 179.9804 -178.2609 59.8617 -56.657 -56.8014 -178.6789 64.8024 60.0913 -61.7861 -178.3048 -178.4485 61.1529 -58.318 59.9501 -60.4484 -179.9194 -56.9037 -177.3023 63.2268 179.3567 59.4967 -60.712 -58.2617 -178.1217 61.6696 57.1802 -62.6798 177.1115 -1.3338 178.5759 120.2287 -59.8616 -122.6279 57.2818 -119.9353 -0.4866 119.0006 60.1532 179.6019 -60.9109 60.8917 -60.9941 179.9492 -119.1288 118.9854 -0.0713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 3966 LenP2D= 13389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.83D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00412 0.00473 0.00522 0.00670 0.00783 0.01090 0.01412 0.02117 0.02685 0.03593 0.03714 0.04005 0.04645 0.04829 0.04881 0.05197 0.05420 0.06805 0.07279 0.07403 0.07413 0.08208 0.08269 0.09592 0.10827 0.12064 0.12161 0.13177 0.13587 0.15926 0.15990 0.16002 0.16034 0.16156 0.16382 0.19682 0.21745 0.21918 0.22290 0.22845 0.24533 0.25001 0.25084 0.25939 0.29740 0.29830 0.30153 0.30648 0.31664 0.32065 0.33333 0.33989 0.34001 0.34004 0.34083 0.34119 0.34172 0.34231 0.34388 0.34421 0.34484 0.34512 0.34525 0.35192 0.39524 0.50309 0.81199 0.91961 RFO step: Lambda=-7.18102487D-07. 1 2 3 0.00164405 0.00000183 0.00000000 0.00000201 0.00000116 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.82298 2.64699 2.38045 2.36567 2.92061 2.90870 2.09120 2.09127 2.88903 2.09256 2.09257 2.89668 2.09948 2.09920 2.08966 2.08966 2.88300 2.09125 2.07986 2.09145 2.85996 2.08589 2.08592 2.07692 2.02406 1.95459 1.92568 1.92571 1.90427 1.90447 1.84579 1.94449 1.92322 1.92308 1.90277 1.90282 1.86560 1.98968 1.93095 1.93192 1.88493 1.88653 1.83233 1.86630 1.89520 1.89534 1.96028 1.96032 1.88459 2.12596 2.12279 2.03444 1.92958 1.92374 1.92796 1.90926 1.86430 1.90797 2.14557 1.92739 2.21022 1.92256 1.92243 1.91456 1.87132 1.91635 1.91622 3.14071 -1.02350 1.02161 -0.00019 3.14093 -3.14089 1.02791 -1.02656 -1.01607 -3.13045 1.09827 1.01720 -1.09718 3.13154 -3.14104 1.01381 -1.00988 1.00508 -1.12325 3.13625 -1.00382 -3.13215 1.12735 -3.14105 1.06486 -1.06356 -1.01478 -3.09206 1.06271 1.01601 -1.06127 3.09350 -0.00945 3.13259 2.14404 -0.99710 -2.16539 0.97665 -2.12623 -0.01320 2.09716 1.01492 3.12795 -1.04487 1.02913 -1.03156 3.14050 -2.11295 2.10954 -0.00158 0.00005 -0.00024 -0.00011 -0.00025 0.00011 0.00014 0.00003 0.00003 0.00004 0.00007 0.00008 0.00015 -0.00004 -0.00001 0.00003 0.00003 0.00017 -0.00001 0.00011 0.00001 0.00023 0.00000 0.00000 0.00012 0.00012 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00001 -0.00004 -0.00004 0.00004 0.00006 0.00004 -0.00010 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00004 -0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00003 -0.00005 -0.00001 0.00004 -0.00003 0.00001 -0.00054 -0.00038 -0.00019 -0.00033 -0.00009 0.00015 0.00001 0.00000 0.00020 0.00011 0.00013 0.00024 -0.00016 -0.00011 0.00003 0.00004 0.00032 -0.00008 0.00006 -0.00007 0.00034 0.00001 0.00001 0.00004 0.00056 -0.00020 -0.00009 -0.00009 0.00017 0.00014 0.00009 -0.00010 -0.00001 -0.00002 0.00026 0.00026 -0.00039 -0.00013 -0.00027 -0.00024 0.00009 -0.00002 0.00064 -0.00004 0.00014 0.00013 -0.00027 -0.00025 0.00030 0.00013 0.00014 -0.00026 0.00021 -0.00022 0.00019 -0.00030 0.00044 -0.00031 0.00043 -0.00026 -0.00017 0.00034 0.00034 -0.00042 0.00053 -0.00039 -0.00039 -0.00001 -0.00027 0.00025 0.00005 -0.00010 0.00014 -0.00011 0.00039 0.00016 -0.00010 0.00040 0.00016 -0.00009 0.00041 -0.00030 -0.00012 -0.00060 -0.00017 0.00001 -0.00047 -0.00045 -0.00027 -0.00075 -0.00025 -0.00024 -0.00027 -0.00015 -0.00014 -0.00017 -0.00034 -0.00033 -0.00036 0.00014 -0.00030 -0.00023 -0.00067 0.00056 0.00011 0.00003 -0.00035 -0.00076 0.00048 0.00010 -0.00032 0.00060 -0.00047 0.00007 0.00045 -0.00062 -0.00009 0.00054 -0.00028 -0.00006 -0.00010 0.00046 0.00033 0.00004 0.00007 -0.00009 0.00009 0.00008 0.00027 -0.00002 0.00000 0.00002 0.00001 0.00022 0.00001 0.00029 0.00004 0.00042 -0.00006 -0.00007 0.00036 -0.00009 -0.00004 0.00015 0.00008 -0.00012 -0.00007 0.00000 0.00019 0.00024 0.00018 -0.00027 -0.00031 -0.00005 0.00004 -0.00005 -0.00006 -0.00004 -0.00013 0.00025 0.00015 -0.00003 -0.00003 -0.00015 -0.00015 0.00020 0.00020 0.00000 -0.00021 -0.00002 0.00003 -0.00016 0.00004 0.00021 -0.00010 -0.00015 0.00014 0.00000 -0.00002 -0.00015 -0.00002 0.00027 -0.00005 -0.00003 -0.00013 -0.00024 -0.00003 -0.00101 0.00099 -0.00037 -0.00032 -0.00052 -0.00045 -0.00040 -0.00059 -0.00030 -0.00025 -0.00045 -0.00161 -0.00155 -0.00179 -0.00169 -0.00163 -0.00187 -0.00159 -0.00153 -0.00177 -0.00052 -0.00050 -0.00054 -0.00028 -0.00026 -0.00030 -0.00066 -0.00063 -0.00067 -0.00003 -0.00032 -0.00010 -0.00038 0.00011 -0.00017 -0.00125 -0.00119 -0.00139 -0.00097 -0.00090 -0.00111 -0.00111 -0.00134 -0.00119 0.00098 0.00075 0.00090 0.00001 -0.00065 -0.00025 -0.00043 0.00037 0.00047 0.00005 0.00007 0.00011 0.00020 0.00021 0.00051 -0.00017 -0.00011 0.00006 0.00005 0.00054 -0.00007 0.00035 -0.00003 0.00076 -0.00005 -0.00006 0.00040 0.00047 -0.00024 0.00006 -0.00001 0.00005 0.00007 0.00010 0.00009 0.00023 0.00016 -0.00001 -0.00005 -0.00044 -0.00008 -0.00032 -0.00031 0.00005 -0.00014 0.00089 0.00011 0.00011 0.00010 -0.00042 -0.00039 0.00051 0.00033 0.00014 -0.00046 0.00019 -0.00019 0.00003 -0.00025 0.00065 -0.00041 0.00028 -0.00012 -0.00016 0.00032 0.00019 -0.00044 0.00080 -0.00044 -0.00042 -0.00014 -0.00051 0.00021 -0.00096 0.00089 -0.00023 -0.00043 -0.00013 -0.00029 -0.00050 -0.00019 -0.00014 -0.00035 -0.00004 -0.00192 -0.00168 -0.00240 -0.00186 -0.00163 -0.00235 -0.00204 -0.00180 -0.00252 -0.00077 -0.00074 -0.00081 -0.00043 -0.00040 -0.00047 -0.00099 -0.00096 -0.00103 0.00011 -0.00062 -0.00033 -0.00105 0.00067 -0.00006 -0.00121 -0.00153 -0.00215 -0.00049 -0.00081 -0.00143 -0.00051 -0.00181 -0.00113 0.00143 0.00013 0.00081 2.82299 2.64633 2.38020 2.36524 2.92098 2.90918 2.09125 2.09135 2.88914 2.09276 2.09279 2.89719 2.09931 2.09909 2.08971 2.08972 2.88353 2.09118 2.08021 2.09142 2.86072 2.08584 2.08586 2.07733 2.02453 1.95435 1.92574 1.92570 1.90432 1.90454 1.84588 1.94458 1.92345 1.92323 1.90276 1.90276 1.86516 1.98960 1.93063 1.93161 1.88498 1.88639 1.83323 1.86642 1.89531 1.89544 1.95986 1.95993 1.88510 2.12629 2.12292 2.03397 1.92976 1.92355 1.92798 1.90901 1.86496 1.90756 2.14585 1.92727 2.21006 1.92287 1.92263 1.91412 1.87212 1.91592 1.91580 3.14058 -1.02401 1.02183 -0.00115 -3.14136 -3.14112 1.02748 -1.02668 -1.01636 -3.13095 1.09808 1.01706 -1.09752 3.13150 3.14023 1.01213 -1.01228 1.00322 -1.12488 3.13390 -1.00586 -3.13395 1.12482 3.14136 1.06411 -1.06437 -1.01521 -3.09246 1.06224 1.01502 -1.06223 3.09247 -0.00935 3.13197 2.14372 -0.99815 -2.16473 0.97659 -2.12744 -0.01473 2.09501 1.01443 3.12714 -1.04630 1.02863 -1.03337 3.13937 -2.11152 2.10967 -0.00077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000058 0.006190 0.001644 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.323808e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 11 7 10 8 10 5 6 12 13 7 14 15 8 16 17 18 19 9 20 21 22 11 23 24 25 1.4939 1.4007 1.2597 1.2519 1.5455 1.5392 1.1066 1.1067 1.5288 1.1073 1.1073 1.5329 1.111 1.1108 1.1058 1.1058 1.5256 1.1066 1.1006 1.1067 1.5134 1.1038 1.1038 1.0991 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 1 1 1 5 5 18 2 2 6 8 8 8 20 20 21 1 1 3 10 10 10 23 23 24 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 10 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 9 9 20 21 22 21 22 22 3 11 11 23 24 25 24 25 25 115.9699 111.9896 110.3335 110.3348 109.1068 109.1181 105.7558 111.411 110.1924 110.1842 109.0206 109.0233 106.8909 114.0004 110.6355 110.6909 107.9987 108.0903 104.9849 106.9313 108.5868 108.5952 112.3157 112.3183 107.9791 121.8087 121.6267 116.5647 110.5566 110.2222 110.4637 109.3924 106.8167 109.3188 122.9322 110.4315 126.6363 110.1543 110.1473 109.6964 107.2188 109.799 109.7914 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 7 7 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 16 16 17 17 2 2 2 6 6 6 1 1 1 3 3 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 7 7 7 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 5 18 19 3 11 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 18 19 1 18 19 1 18 19 2 9 2 9 2 9 20 21 22 20 21 22 23 24 25 23 24 179.9497 -58.6424 58.534 -0.011 -180.0379 -179.96 58.895 -58.8173 -58.2167 -179.3616 62.926 58.2813 -62.8636 179.424 180.0315 58.0871 -57.8618 57.587 -64.3574 179.6937 -57.5145 -179.4588 64.5922 180.0312 61.0117 -60.9376 -58.1423 -177.1618 60.8889 58.2132 -60.8062 177.2444 -0.5415 179.484 122.8446 -57.1299 -124.0678 55.9577 -121.8241 -0.7562 120.1587 58.1505 179.2183 -59.8668 58.965 -59.1041 179.9374 -121.0631 120.8678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13231 0.85935 0.94954 0.86682 0.99695 1.19946 1.26418 0.11333 0.37924 0.45484 1.13250 0.85919 0.97659 0.85365 1.36055 1.08496 0.94110 0.43856 0.19918 0.34419 1.13249 0.85920 0.97563 0.84261 1.31152 1.07838 1.00709 0.43542 0.20804 0.37585 1.17423 0.81427 0.72373 0.60485 0.85196 0.89285 0.93965 0.04721 0.10371 0.22130 1.17423 0.81419 0.72416 0.60763 0.86441 0.88967 0.93371 0.05257 0.13309 0.19937 1.17422 0.81415 0.72844 0.61719 0.87403 0.90454 0.92433 0.06607 0.15404 0.23272 1.17431 0.81418 0.74704 0.59493 0.76784 0.87442 0.98401 0.00536 0.09506 0.23014 1.17465 0.81389 0.79568 0.32537 0.94135 0.87045 0.64451 0.05214 0.01817 0.15694 1.17416 0.81424 0.72977 0.69747 0.89893 0.93377 0.92631 0.17259 0.21535 0.20850 1.17458 0.81405 0.81172 0.19023 0.85063 0.88926 0.72847 0.06183 0.06184 0.15326 1.17413 0.81429 0.72841 0.70109 0.90192 0.92146 0.94079 0.17544 0.19455 0.21198 0.51560 0.26367 0.51547 0.26240 0.51703 0.27269 0.51690 0.27476 0.51269 0.25208 0.51285 0.25423 0.51757 0.25688 0.51760 0.25658 0.50947 0.25650 0.50866 0.23366 0.50939 0.25639 0.50811 0.24704 0.50808 0.24710 0.50844 0.24742 1.0632 4.6330 0.0161 4.7535 -67.0699 -74.7853 -63.3315 2.4754 0.1835 0.0292 1.3257 -6.3898 5.0641 2.4754 0.1835 0.0292 -8.0861 -1.2256 0.0317 -0.1054 81.2846 0.1575 -2.1258 -2.3859 -0.0392 -0.3450 -4314.3639 -359.9949 -97.8016 -33.8464 2.4560 -10.0016 -0.1169 0.1753 0.0205 -934.5210 -744.9545 -64.6893 0.2393 0.1649 -0.7407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:9,11,4,5,6,7,8,10,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6;s8;s1s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.634827 0.000000 2.331473 7.711451 0.000000 3.823125 2.842790 5.215626 0.000000 2.428800 4.376525 4.245595 1.545521 0.000000 4.985651 2.443759 6.652553 1.539220 2.557213 0.000000 1.493857 5.252530 2.751025 2.539881 1.528807 3.912518 0.000000 6.346205 1.259682 7.770505 2.576468 3.942529 1.532857 5.116152 0.000000 7.587281 2.435121 9.182551 3.968500 5.158871 2.601691 6.473255 1.525617 0.000000 1.400725 7.699180 1.251861 4.983452 3.731405 6.272189 2.454838 7.553988 8.866027 0.000000 2.394272 9.011902 2.473612 6.215039 4.807136 7.355180 3.781178 8.738358 9.952971 1.513425 0.000000 4.144537 2.757614 5.228596 1.106616 2.191310 2.169999 2.781659 2.803539 4.244984 5.159830 6.469100 0.000000 4.144557 2.763241 5.228421 1.106654 2.191355 2.170173 2.782204 2.803174 4.239692 5.159662 6.469005 1.764754 0.000000 2.638830 4.822682 4.633955 2.190045 1.107336 2.802679 2.160302 4.239240 5.292850 3.967499 4.848130 3.108078 2.553410 0.000000 2.639469 4.819201 4.635037 2.189944 1.107342 2.801940 2.160341 4.239005 5.296462 3.968499 4.848899 2.553660 3.108058 1.779029 0.000000 5.116052 3.153018 6.936362 2.192907 2.803003 1.110997 4.223460 2.153231 2.821155 6.443347 7.408999 2.547787 3.099566 3.139244 2.590210 0.000000 5.115056 3.160359 6.936208 2.193500 2.802033 1.110848 4.223587 2.154323 2.813841 6.442554 7.407731 3.099796 2.550290 2.590061 3.135907 1.762530 0.000000 2.123077 5.281238 2.697765 2.829265 2.200881 4.258740 1.105798 5.303057 6.713197 2.713077 4.105045 2.617366 3.164334 3.100942 2.536157 4.467691 4.808431 0.000000 2.123189 5.283497 2.696275 2.828717 2.200916 4.258807 1.105802 5.302565 6.709776 2.712424 4.105139 3.162619 2.617314 2.536685 3.101021 4.808466 4.469433 1.788985 0.000000 7.708969 3.166320 9.424381 4.299451 5.320958 2.865751 6.700753 2.176651 1.106642 9.022906 10.027836 4.484678 4.812109 5.511978 5.225434 2.635311 3.159779 6.883057 7.103825 0.000000 8.484647 2.566959 9.933909 4.743686 6.062969 3.534718 7.282677 2.167874 1.100617 9.715270 10.869974 4.879870 4.880539 6.254109 6.253002 3.814411 3.816551 7.443375 7.443628 1.801346 0.000000 7.715623 3.156586 9.423223 4.300760 5.328645 2.877057 6.703074 2.175553 1.106748 9.026564 10.035269 4.817802 4.470360 5.229645 5.531218 3.192883 2.640238 7.109338 6.875548 1.777141 1.800612 0.000000 2.659236 9.171197 3.182877 6.359279 4.904275 7.385499 4.076126 8.809281 9.949720 2.158703 1.103804 6.789195 6.554320 4.692160 5.018060 7.485222 7.271632 4.648531 4.293725 10.057839 10.901095 9.909634 0.000000 2.660200 9.170490 3.181850 6.360415 4.905666 7.387014 4.076399 8.810767 9.953626 2.158626 1.103821 6.555036 6.790198 5.019505 4.694349 7.274402 7.485282 4.292593 4.648875 9.906087 10.902285 10.074037 1.777119 0.000000 3.337723 9.844893 2.631050 7.102373 5.765554 8.322761 4.594028 9.659211 10.924415 2.149327 1.099061 7.283236 7.282775 5.851786 5.853074 8.411654 8.410304 4.786130 4.785453 11.027180 11.809948 11.032413 1.802265 1.802194 0.000000 4.1977367 0.2771825 0.2625879 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= 133 133 134 134 134 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 22428 LenC2= 3942 LenP2D= 13268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.06D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 133 133 134 134 134 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.911477778787 -538.017202272221 -0.105724493433 -538.108700319693 -0.091498047472 -537.602734596035 0.505965723658 -538.196048454602 -0.593313858566 -538.236923938884 -0.040875484282 -538.238948275259 -0.002024336374 -538.238999198540 -0.000050923281 -538.239003650880 -0.000004452340 -538.239156447802 -0.000152796922 -538.239156502861 -0.000000055060 -538.239156508827 -0.000000005966 -538.239156531652 -0.000000022825 -538.239156536947 -0.000000005295 -538.239156537087 -0.000000000141 -538.239156537096 -0.000000000009 -538.239156537094 0.000000000002 -538.239156537 17 5.364010958001e+02 -2.434442280879e+03 7.716563114918e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.18309521e-01 1.82275739e+00 6.31553012e-03 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 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007766785 0.022795196 -0.000282901 -0.002360243 -0.043510656 -0.000456506 0.005229698 -0.043886316 0.000289546 -0.002707878 0.001416270 0.000157298 -0.003734306 0.003321863 0.000624725 -0.002427601 -0.011389482 -0.001188541 0.030868207 -0.011923216 -0.000252945 0.002589432 0.030015940 0.000422546 0.004447110 -0.003974638 0.000209511 -0.023382454 0.030866203 -0.000095669 -0.007871500 -0.001610064 0.000049400 0.001156501 -0.004757705 0.003849708 0.001740962 -0.004631261 -0.003817525 -0.000598365 0.003420026 -0.006377606 -0.000679810 0.003604275 0.006304863 0.000215971 0.008328598 0.004510651 0.000300155 0.008721888 -0.003912125 -0.000146173 -0.006994815 0.003760620 -0.000336758 -0.007124382 -0.003619881 0.001502191 0.008591620 0.004135777 0.004397629 -0.002880834 -0.000081855 0.001444782 0.008538889 -0.004137743 0.000733047 0.007795223 -0.002732409 0.000747955 0.007803470 0.002601053 -0.003361768 -0.002536092 0.000040007 0.043886316 0.010994832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -538.248544993907 -538.248632591639 -0.000087597732 -538.248632638871 -0.000000047232 -538.248632547661 0.000000091210 -538.248763570807 -0.000131023146 -538.248763559901 0.000000010906 -538.248763623132 -0.000000063231 -538.248763658115 -0.000000034984 -538.248763663503 -0.000000005388 -538.248763663871 -0.000000000368 -538.248763663887 -0.000000000015 -538.248763663891 -0.000000000005 -538.248763664 12 5.356651739583e+02 -2.415205607190e+03 7.625939397633e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -18.801928 -18.760281 -18.758230 -10.028113 -9.996380 -9.953082 -9.915254 -9.907828 -9.905565 -9.904792 -9.903379 -1.003321 -0.955475 -0.926414 -0.741921 -0.707672 -0.685217 -0.658684 -0.596753 -0.537319 -0.508488 -0.476093 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13243 0.85927 0.95332 0.89238 0.97549 1.17889 1.25666 0.15050 0.39352 0.46653 1.13256 0.85915 0.97856 0.86843 1.35777 1.06540 0.93899 0.44597 0.21113 0.35274 1.13254 0.85916 0.97717 0.85800 1.31193 1.05493 1.00712 0.44669 0.21621 0.38420 1.17427 0.81428 0.72269 0.61903 0.84204 0.88717 0.93546 0.05004 0.10721 0.21692 1.17427 0.81422 0.72359 0.62051 0.85536 0.88385 0.93085 0.05203 0.12993 0.19543 1.17427 0.81417 0.72660 0.63572 0.86587 0.89672 0.91536 0.06545 0.15991 0.22636 1.17444 0.81415 0.74781 0.62111 0.74302 0.85653 0.97653 0.01988 0.09617 0.22936 1.17472 0.81392 0.79597 0.35121 0.93011 0.85836 0.63411 0.05250 0.00734 0.16450 1.17421 0.81427 0.72745 0.71336 0.89267 0.92344 0.91883 0.17530 0.21599 0.21042 1.17469 0.81406 0.81378 0.21943 0.83361 0.87502 0.71344 0.05542 0.05000 0.16398 1.17417 0.81432 0.72693 0.71403 0.89662 0.91160 0.93679 0.17612 0.18852 0.21261 0.51130 0.26884 0.51132 0.26929 0.51216 0.28039 0.51216 0.28048 0.50671 0.26255 0.50683 0.26298 0.51255 0.25747 0.51254 0.25749 0.50407 0.26213 0.50553 0.23667 0.50387 0.26174 0.50330 0.24997 0.50329 0.24996 0.50559 0.24878 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C H H H H H H H H H H H H H H -0.258998 -0.210695 -0.247961 -0.369100 -0.380024 -0.480442 -0.279011 0.217265 -0.765942 0.286569 -0.751712 0.219858 0.219384 0.207452 0.207366 0.230735 0.230195 0.229974 0.229967 0.233808 0.257804 0.234390 0.246732 0.246752 0.245634 0.00000 3.91581708e-01 1.89991845e+00 2.70045949e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9953 4.8291 0.0069 4.9306 -65.9972 -74.2851 -63.9822 2.5954 -0.0988 -0.0308 2.0909 -6.1969 4.1060 2.5954 -0.0988 -0.0308 -13.4826 1.4039 0.0271 -0.8352 91.6385 0.1164 -2.3594 -2.1217 0.0556 0.2112 -4384.1446 -369.7883 -99.1634 -30.1815 -3.5981 -6.1316 -0.4072 -2.1101 -0.2508 -955.4994 -777.3042 -66.3367 -0.6719 -0.8226 0.3336 0 -538.2487637 5.818E-9 1.118E-4 1.5545538,-4.607244,3.0526902,1.9295819,-0.0734347,-0.0229342 C01 [X(C8H14O3)] 0.3915817 1.8999185 0.0027005 @ -0.000264149 -0.000140083 -0.000010619 0.000006996 0.000111517 -0.000032535 0.000002467 0.000247405 -0.000012638 -0.000027333 -0.000130292 0.000016834 0.000008592 -0.000063475 -0.000002864 0.000025538 0.000344976 0.000013193 -0.000058290 -0.000010522 0.000001178 -0.000008950 -0.000385848 0.000070187 -0.000040365 0.000278174 0.000002263 0.000348247 -0.000301371 0.000042469 0.000047933 0.000322218 -0.000013561 0.000009921 -0.000020934 0.000017452 -0.000005086 -0.000011845 -0.000032431 -0.000016180 0.000068268 -0.000039241 -0.000020407 0.000072795 0.000039262 -0.000021457 -0.000064365 0.000004932 -0.000004591 -0.000064527 -0.000035088 0.000037206 0.000005175 0.000046581 0.000028875 0.000010116 -0.000047721 0.000018522 -0.000027691 0.000014909 0.000097230 -0.000056072 -0.000001583 0.000031777 -0.000037387 -0.000037727 -0.000046603 -0.000037822 -0.000028608 -0.000041660 -0.000043655 0.000027642 -0.000108232 -0.000064755 -0.000002285 144.0838 AuxInfo=1/0/N:9,11,4,5,6,7,8,10,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6;s8;s1s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000020296 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:9,11,4,5,6,7,8,10,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6;s8;s1s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10849.inp" -scrdir="/scratch/" chk=000020296-Freq.chk nprocshared=4 mem=3GB #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 000020296 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000112 0.036304 0.008332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.285721e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 578.6977490219 138 320 138 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:9,11,4,5,6,7,8,10,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6;s8;s1s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.634826 0.000000 2.331472 7.711451 0.000000 3.823125 2.842790 5.215626 0.000000 2.428800 4.376525 4.245594 1.545522 0.000000 4.985651 2.443759 6.652553 1.539220 2.557213 0.000000 1.493857 5.252530 2.751024 2.539882 1.528807 3.912518 0.000000 6.346205 1.259682 7.770505 2.576468 3.942529 1.532857 5.116152 0.000000 7.587281 2.435121 9.182551 3.968500 5.158872 2.601691 6.473256 1.525617 0.000000 1.400725 7.699180 1.251861 4.983452 3.731405 6.272189 2.454837 7.553987 8.866027 0.000000 2.394272 9.011901 2.473612 6.215039 4.807136 7.355179 3.781178 8.738357 9.952970 1.513425 0.000000 4.144536 2.757614 5.228595 1.106616 2.191309 2.169999 2.781658 2.803539 4.244985 5.159830 6.469100 0.000000 4.144557 2.763240 5.228421 1.106653 2.191355 2.170173 2.782204 2.803173 4.239692 5.159663 6.469005 1.764754 0.000000 2.638830 4.822682 4.633955 2.190045 1.107336 2.802679 2.160303 4.239239 5.292850 3.967499 4.848130 3.108078 2.553410 0.000000 2.639469 4.819201 4.635037 2.189944 1.107342 2.801939 2.160342 4.239004 5.296462 3.968499 4.848899 2.553660 3.108058 1.779028 0.000000 5.116051 3.153019 6.936362 2.192907 2.803003 1.110997 4.223461 2.153231 2.821155 6.443347 7.408999 2.547787 3.099566 3.139244 2.590209 0.000000 5.115055 3.160359 6.936207 2.193499 2.802033 1.110848 4.223587 2.154323 2.813841 6.442554 7.407730 3.099796 2.550289 2.590061 3.135906 1.762530 0.000000 2.123077 5.281238 2.697765 2.829266 2.200881 4.258740 1.105798 5.303057 6.713197 2.713077 4.105045 2.617366 3.164334 3.100942 2.536157 4.467691 4.808431 0.000000 2.123188 5.283496 2.696275 2.828717 2.200916 4.258806 1.105802 5.302564 6.709776 2.712425 4.105139 3.162619 2.617314 2.536685 3.101021 4.808465 4.469433 1.788985 0.000000 7.708968 3.166320 9.424380 4.299450 5.320958 2.865751 6.700753 2.176650 1.106642 9.022906 10.027835 4.484677 4.812108 5.511977 5.225433 2.635311 3.159779 6.883057 7.103824 0.000000 8.484647 2.566960 9.933909 4.743686 6.062970 3.534718 7.282678 2.167875 1.100617 9.715270 10.869973 4.879871 4.880539 6.254109 6.253002 3.814411 3.816551 7.443376 7.443628 1.801346 0.000000 7.715623 3.156586 9.423223 4.300760 5.328646 2.877058 6.703075 2.175553 1.106749 9.026564 10.035269 4.817802 4.470360 5.229645 5.531218 3.192884 2.640239 7.109338 6.875548 1.777142 1.800612 0.000000 2.659236 9.171196 3.182876 6.359279 4.904274 7.385499 4.076126 8.809280 9.949719 2.158703 1.103804 6.789194 6.554320 4.692160 5.018060 7.485222 7.271632 4.648531 4.293725 10.057838 10.901095 9.909634 0.000000 2.660200 9.170489 3.181849 6.360415 4.905665 7.387013 4.076398 8.810766 9.953625 2.158625 1.103820 6.555035 6.790198 5.019505 4.694349 7.274402 7.485282 4.292592 4.648875 9.906086 10.902285 10.074037 1.777118 0.000000 3.337724 9.844893 2.631050 7.102373 5.765554 8.322761 4.594028 9.659211 10.924415 2.149327 1.099062 7.283236 7.282775 5.851786 5.853074 8.411654 8.410304 4.786130 4.785454 11.027180 11.809948 11.032413 1.802265 1.802194 0.000000 C8H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:9,11,4,5,6,7,8,10,2,3,1/CRV:7.3,8.3,9.1,10.1/rA:25OO1O1CCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6;s8;s1s3;s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 4.1977367 0.2771825 0.2625879 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= 22428 LenC2= 3942 LenP2D= 13268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.06D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 134 134 134 134 134 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.927595618609 -538.024303467493 -0.096707848884 -538.097986816772 -0.073683349279 -537.623712550103 0.474274266669 -538.214297630172 -0.590585080069 -538.244972304106 -0.030674673934 -538.248270013564 -0.003297709458 -538.248623028804 -0.000353015240 -538.248631880437 -0.000008851633 -538.248763637645 -0.000131757208 -538.248763694103 -0.000000056458 -538.248763696558 -0.000000002455 -538.248763715179 -0.000000018621 -538.248763719735 -0.000000004556 -538.248763719875 -0.000000000140 -538.248763719885 -0.000000000010 -538.248763719884 0.000000000001 -538.248763720 17 5.356651735570e+02 -2.415205648152e+03 7.625939618528e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348575. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 1.32D+02 5.69D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 5.75D+01 2.40D+00. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 7.53D-02 3.41D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 2.88D-05 1.08D-03. 35 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 1.96D-09 5.32D-06. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 9.12D-14 4.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 338 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.803 -1.414 94.454 0.047 -0.011 68.215 150.808 -7.314 192.125 0.026 -0.031 111.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT621.100S 2017-04-26T22:40:51.000+02:00 -18.80193 -18.76028 -18.75823 -10.02811 -9.99638 -9.95308 -9.91525 -9.90783 -9.90556 -9.90479 -9.90338 -1.00332 -0.95547 -0.92641 -0.74192 -0.70767 -0.68522 -0.65868 -0.59675 -0.53732 -0.50849 -0.47609 -0.44866 -0.43672 -0.42732 -0.41795 -0.40396 -0.40311 -0.39012 -0.38084 -0.36403 -0.35922 -0.34765 -0.34547 -0.32101 -0.31486 -0.31316 -0.30809 -0.29758 -0.29383 -0.25443 -0.22430 -0.20435 -0.06757 -0.04329 0.04827 0.06983 0.07876 0.10287 0.10644 0.11070 0.12356 0.13436 0.13826 0.13962 0.15566 0.15811 0.15911 0.16595 0.17528 0.17795 0.19534 0.19875 0.20453 0.21290 0.23002 0.23355 0.23957 0.24329 0.25128 0.25440 0.26493 0.27780 0.28399 0.28714 0.29579 0.31523 0.33597 0.35008 0.35622 0.38050 0.38121 0.40360 0.42638 0.44058 0.45725 0.46488 0.48010 0.49259 0.49782 0.51293 0.54295 0.58803 0.63931 0.65758 0.69267 0.72515 0.74712 0.76986 0.83242 0.83394 0.85332 0.85655 0.87260 0.88468 0.90514 0.93770 0.96963 0.98543 0.99157 1.01576 1.04502 1.05169 1.06239 1.09761 1.10262 1.11626 1.12639 1.15957 1.17385 1.24216 1.27390 1.30942 1.46193 1.61788 1.63085 1.70428 22.36896 22.40842 22.50514 22.57137 22.60750 22.61077 22.64633 22.66663 41.50209 41.51680 41.52097 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C H H H H H H H H H H H H H H -0.258998 -0.210695 -0.247961 -0.369100 -0.380025 -0.480442 -0.279011 0.217265 -0.765942 0.286570 -0.751712 0.219858 0.219385 0.207452 0.207366 0.230735 0.230195 0.229974 0.229966 0.233808 0.257804 0.234390 0.246732 0.246752 0.245634 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.258998 -0.210695 -0.247961 0.070143 0.034794 -0.019512 0.180929 0.217265 -0.039940 0.286570 -0.012594 0.00000 3.91659388e-01 -1.89990363e+00 2.19450661e-03 1.24803033e+02 -1.41403007e+00 9.44544154e+01 4.66550017e-02 -1.07766070e-02 6.82154810e+01 -61.3556 -34.6693 -3.0863 -0.0010 -0.0006 0.0006 2.9982 16.2669 29.1852 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 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