Gaussian 09 GINC-KIMIK2031 CBGUSER 000174827 EM64L-G09RevD.01 22-Sep-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:11,9,10,7,5,4,6,8,1,2,3/CRV:1.3,3.3,7.3,8.3,9.1,11.1/rA:23O1OO1CCC3CC3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s3s4;s7;s5;s10;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1358.inp" -scrdir="/scratch/" chk=000174827.chk nprocshared=4 mem=7500MB #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 000174827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 4 4 4 5 5 5 6 7 7 7 9 9 9 10 10 11 11 6 8 23 8 5 6 8 12 10 13 14 7 9 15 16 17 18 19 11 20 21 22 1.2309 1.357 0.9809 1.2246 1.5388 1.5328 1.5195 1.0977 1.5021 1.0981 1.0974 1.5215 1.5181 1.0949 1.0949 1.095 1.095 1.0944 1.3376 1.087 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 6 6 8 4 4 4 10 10 13 1 1 4 6 6 6 9 9 15 2 2 3 7 7 7 17 17 18 5 5 11 10 10 21 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 23 6 8 12 8 12 12 10 13 14 13 14 14 4 7 7 9 15 16 15 16 16 3 4 4 17 18 19 18 19 19 11 20 20 21 22 22 111.9033 110.3563 110.4448 109.405 110.9117 107.0016 108.6331 112.9832 109.8278 109.2712 109.9519 108.2824 106.2899 122.0121 122.0775 115.8905 112.6663 108.1672 108.2344 109.4262 109.518 108.7449 122.928 112.7279 124.3407 111.0567 111.0397 110.381 107.8332 108.215 108.2026 124.0473 117.3154 118.6271 120.4067 121.578 118.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 6 6 6 8 8 8 12 12 12 5 5 8 8 12 12 5 5 6 6 12 12 4 4 13 13 14 14 1 1 1 4 4 4 6 6 6 15 15 15 16 16 16 5 5 20 20 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 8 8 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 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 3 4 10 13 14 10 13 14 10 13 14 1 7 1 7 1 7 2 3 2 3 2 3 11 20 11 20 11 20 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 21 22 21 22 -0.1415 -179.4949 176.2743 -60.5683 55.6594 -60.7276 62.4298 178.6576 58.7997 -178.0429 -61.8152 32.8849 -148.7057 -89.8405 88.5689 151.8329 -29.7577 90.2919 -89.0509 -147.034 33.6232 -29.7007 150.9565 123.4959 -57.6826 0.4073 179.2288 -115.3274 63.494 -0.5617 -121.6515 120.6896 -178.9701 59.9401 -57.7187 -59.8749 60.1049 -179.8983 60.494 -179.5262 -59.5294 179.6075 -60.4127 59.5841 179.4282 -0.6535 0.6212 -179.4606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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= 4095 NPrTT= 20770 LenC2= 3876 LenP2D= 13556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.40D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00229 0.00263 0.00419 0.00447 0.00713 0.01667 0.02178 0.02529 0.02920 0.02971 0.03669 0.03970 0.04182 0.04613 0.04790 0.05249 0.05550 0.05653 0.05671 0.06465 0.08861 0.09641 0.12761 0.12853 0.15516 0.15908 0.15978 0.15999 0.16005 0.16016 0.16227 0.17809 0.18728 0.21655 0.21924 0.22698 0.23395 0.24914 0.25602 0.26086 0.28504 0.29310 0.30113 0.31111 0.31584 0.33404 0.33805 0.33973 0.34076 0.34159 0.34213 0.34248 0.34342 0.34814 0.35290 0.35512 0.35911 0.46371 0.51325 0.59561 0.88970 0.92654 RFO step: Lambda=-2.51585760D-08. 1 2 3 0.00151820 0.00000118 0.00000000 0.00000094 0.00000028 0.00000028 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 2.37096 2.65338 1.88302 2.36260 2.94030 2.95766 2.87133 2.09601 2.85925 2.08734 2.09200 2.87913 2.90556 2.09658 2.09988 2.08575 2.08430 2.08653 2.56339 2.08278 2.07080 2.07287 1.90788 1.94472 1.93020 1.91279 1.96371 1.83356 1.87462 1.96055 1.90089 1.86083 1.92948 1.93191 1.87703 2.08899 2.14244 2.05102 1.98810 1.88736 1.86701 1.94892 1.93139 1.83271 2.12947 1.94786 2.20585 1.93834 1.93481 1.92841 1.87143 1.89331 1.89583 2.18190 2.02181 2.07944 2.12259 2.11988 2.04072 0.02230 -3.12342 2.83135 -1.30834 0.71230 -1.25393 0.88956 2.91020 0.80955 2.95304 -1.30951 -0.50035 2.68122 -2.67963 0.50194 1.56952 -1.53209 2.29608 -0.84987 -1.79989 1.33735 0.20945 -2.93649 2.09840 -1.05348 -0.02890 3.10241 -2.10691 1.02440 -0.12934 -2.30686 2.01050 2.97096 0.79344 -1.17239 -1.07115 1.00745 3.11017 1.07307 -3.13151 -1.02879 3.10789 -1.09669 1.00602 3.12630 -0.01594 -0.00470 3.13625 0.00002 0.00001 0.00002 0.00006 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00011 -0.00014 0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00002 -0.00005 0.00008 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00008 0.00000 -0.00012 -0.00008 -0.00004 0.00008 0.00017 -0.00002 -0.00004 -0.00012 0.00007 0.00010 -0.00001 0.00005 0.00007 -0.00014 0.00008 -0.00014 0.00007 0.00000 0.00006 -0.00009 -0.00001 0.00004 -0.00004 0.00000 -0.00007 0.00005 0.00001 0.00000 0.00002 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00034 0.00005 0.00012 0.00017 0.00008 -0.00003 0.00003 -0.00006 0.00007 0.00012 0.00003 0.00138 0.00165 0.00156 0.00184 0.00133 0.00161 -0.00099 -0.00130 -0.00112 -0.00142 -0.00094 -0.00124 -0.00024 -0.00018 -0.00023 -0.00017 -0.00033 -0.00027 0.00057 0.00062 0.00075 0.00029 0.00033 0.00047 -0.00134 -0.00137 -0.00137 -0.00146 -0.00150 -0.00149 -0.00153 -0.00157 -0.00156 0.00001 0.00015 -0.00005 0.00009 0.00004 0.00000 0.00003 0.00007 0.00013 0.00001 -0.00008 0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00007 0.00012 -0.00010 0.00008 -0.00008 0.00019 -0.00020 -0.00004 -0.00004 0.00000 0.00002 0.00003 0.00003 0.00006 -0.00002 -0.00003 -0.00008 0.00006 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00005 -0.00001 0.00002 -0.00001 0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00021 0.00054 0.00144 0.00142 0.00143 0.00135 0.00133 0.00134 0.00109 0.00107 0.00108 -0.00036 -0.00087 -0.00025 -0.00077 -0.00009 -0.00060 -0.00091 -0.00056 -0.00089 -0.00054 -0.00082 -0.00047 -0.00039 -0.00034 -0.00033 -0.00027 -0.00040 -0.00034 -0.00073 -0.00075 -0.00078 -0.00019 -0.00021 -0.00025 -0.00147 -0.00148 -0.00145 -0.00144 -0.00145 -0.00142 -0.00142 -0.00143 -0.00141 0.00006 0.00015 0.00000 0.00010 0.00003 0.00003 0.00005 0.00007 0.00024 -0.00014 -0.00006 0.00001 -0.00007 0.00000 0.00002 0.00006 -0.00005 0.00007 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00016 0.00012 -0.00022 0.00000 -0.00011 0.00027 -0.00003 -0.00006 -0.00008 -0.00012 0.00010 0.00013 0.00002 0.00012 0.00006 -0.00016 -0.00001 -0.00008 0.00008 0.00003 0.00006 -0.00009 0.00001 0.00000 -0.00001 0.00000 -0.00011 0.00004 0.00002 -0.00001 0.00007 -0.00005 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00055 0.00059 0.00156 0.00159 0.00151 0.00133 0.00136 0.00128 0.00116 0.00119 0.00111 0.00102 0.00078 0.00131 0.00107 0.00125 0.00100 -0.00190 -0.00186 -0.00201 -0.00196 -0.00176 -0.00172 -0.00063 -0.00052 -0.00056 -0.00045 -0.00073 -0.00061 -0.00016 -0.00013 -0.00003 0.00009 0.00012 0.00022 -0.00281 -0.00285 -0.00282 -0.00290 -0.00295 -0.00291 -0.00296 -0.00300 -0.00297 0.00007 0.00030 -0.00004 0.00019 2.37099 2.65341 1.88307 2.36267 2.94055 2.95752 2.87127 2.09602 2.85917 2.08734 2.09201 2.87919 2.90551 2.09665 2.09987 2.08578 2.08432 2.08653 2.56339 2.08279 2.07081 2.07290 1.90773 1.94484 1.92998 1.91279 1.96360 1.83383 1.87459 1.96050 1.90081 1.86071 1.92957 1.93203 1.87705 2.08910 2.14250 2.05086 1.98809 1.88727 1.86709 1.94895 1.93145 1.83262 2.12947 1.94786 2.20584 1.93834 1.93470 1.92845 1.87146 1.89330 1.89590 2.18185 2.02184 2.07946 2.12260 2.11988 2.04070 0.02285 -3.12283 2.83291 -1.30675 0.71381 -1.25260 0.89092 2.91148 0.81071 2.95423 -1.30840 -0.49933 2.68200 -2.67832 0.50301 1.57077 -1.53109 2.29417 -0.85173 -1.80190 1.33539 0.20769 -2.93821 2.09777 -1.05399 -0.02946 3.10196 -2.10764 1.02378 -0.12950 -2.30699 2.01046 2.97105 0.79356 -1.17217 -1.07397 1.00460 3.10735 1.07017 -3.13445 -1.03170 3.10493 -1.09969 1.00306 3.12637 -0.01564 -0.00474 3.13644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.005520 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.255711e-08 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 4 4 4 4 5 5 5 6 7 7 7 9 9 9 10 10 11 11 6 8 23 8 5 6 8 12 10 13 14 7 9 15 16 17 18 19 11 20 21 22 1.2547 1.4041 0.9964 1.2502 1.5559 1.5651 1.5194 1.1092 1.513 1.1046 1.107 1.5236 1.5376 1.1095 1.1112 1.1037 1.103 1.1041 1.3565 1.1022 1.0958 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 5 6 6 8 4 4 4 10 10 13 1 1 4 6 6 6 9 9 15 2 2 3 7 7 7 17 17 18 5 5 11 10 10 21 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 23 6 8 12 8 12 12 10 13 14 13 14 14 4 7 7 9 15 16 15 16 16 3 4 4 17 18 19 18 19 19 11 20 20 21 22 22 109.3137 111.4244 110.5925 109.5949 112.5123 105.0554 107.4078 112.3315 108.9128 106.6177 110.5509 110.6901 107.546 119.6902 122.7529 117.515 113.9097 108.1375 106.9715 111.665 110.6605 105.0063 122.0095 111.6043 126.3858 111.0584 110.8565 110.49 107.2252 108.4786 108.6231 125.0136 115.8409 119.1429 121.6153 121.4603 116.9244 -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 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 23 23 6 6 6 8 8 8 12 12 12 5 5 8 8 12 12 5 5 6 6 12 12 4 4 13 13 14 14 1 1 1 4 4 4 6 6 6 15 15 15 16 16 16 5 5 20 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 8 8 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 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 3 4 10 13 14 10 13 14 10 13 14 1 7 1 7 1 7 2 3 2 3 2 3 11 20 11 20 11 20 9 15 16 9 15 16 17 18 19 17 18 19 17 18 19 21 22 21 1.2776 -178.959 162.2245 -74.9625 40.8115 -71.8448 50.9682 166.7423 46.3837 169.1967 -75.0292 -28.6679 153.6226 -153.5314 28.7591 89.9271 -87.7824 131.5555 -48.6937 -103.1262 76.6246 12.0007 -168.2486 120.2295 -60.3597 -1.6558 177.755 -120.7171 58.6936 -7.4107 -132.1732 115.1929 170.2233 45.4608 -67.173 -61.3726 57.7228 178.1994 61.4825 -179.4221 -58.9455 178.0689 -62.8357 57.6409 179.1237 -0.9132 -0.2691 -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 0 144.0838 AuxInfo=1/0/N:11,9,10,7,5,4,6,8,1,2,3/CRV:1.3,3.3,7.3,8.3,9.1,11.1/rA:23O1OO1CCC3CC3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s3s4;s7;s5;s10;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.527367 0.000000 3.255907 2.268903 0.000000 2.421729 2.396637 2.430672 0.000000 2.836044 3.213597 3.256354 1.538776 0.000000 1.230877 3.651969 2.874890 1.532794 2.521551 0.000000 2.412317 4.241766 3.740399 2.588671 3.846573 1.521527 0.000000 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0.33657 -0.86623 0.37190 -2.67849 1.00939 -1.37549 1.21202 -1.88876 -0.78454 -0.14373 -0.18538 -0.03055 -0.01436 0.01542 -0.01903 -0.04052 0.01006 0.03589 0.06725 -0.02013 0.00185 -0.00573 0.00034 -0.00003 0.00003 0.00035 0.00001 0.00004 0.00003 -0.00001 0.00005 0.00003 0.00002 0.09240 -0.01740 -0.08799 -0.04037 -0.00295 0.04513 0.12019 -0.12807 0.11499 0.03986 -0.08303 0.00207 -0.01122 0.00612 -0.03731 -0.08211 0.04042 -0.00491 0.03405 0.03514 0.08974 0.00956 -0.08084 0.02583 -0.01027 -0.00966 -0.01142 0.00299 -0.00271 0.01808 0.02148 -0.03030 -0.01115 -0.02428 0.18972 0.03738 -0.01713 0.00944 0.03074 -0.00142 -0.00403 -0.05135 0.03520 -0.02925 -0.02897 -0.00919 -0.01597 0.05976 -0.00154 -0.01625 -0.04922 -0.03691 -0.01347 0.00621 0.01611 -0.01023 -0.02743 0.03896 0.02505 -0.01988 0.04631 0.08509 -0.04500 0.02600 0.05498 -0.02502 0.04368 0.03334 0.02455 0.02914 -0.09952 -0.03144 -0.03712 -0.00203 -0.16517 -0.06039 -0.10242 -0.02744 0.11454 -0.07179 0.15700 0.01362 0.16342 -0.18428 -0.28991 0.35586 0.14825 -0.16970 0.41301 -0.25117 0.03732 -0.32700 0.23097 -0.07441 0.56729 -0.20808 -0.20212 -0.61916 0.02238 0.20669 0.28059 -0.16457 -0.23431 -0.33383 -0.04398 -0.12903 -0.24029 -0.01611 -0.00066 -0.43436 0.11067 -0.45239 -0.01144 0.00474 0.00752 -0.00136 0.00143 0.00035 0.00011 0.00023 -0.02540 0.00890 -0.01129 0.00032 -0.00009 -0.00013 -0.00065 0.00098 0.00142 -0.00020 0.00015 -0.00031 -0.00023 -0.00006 0.00874 -0.00137 0.00819 -0.01649 -0.00372 0.01851 0.05446 -0.05526 0.05763 0.02477 -0.05468 -0.00667 -0.01797 0.00018 -0.02458 -0.04684 0.01442 -0.00026 0.01519 0.01309 0.06892 0.00112 -0.06421 0.02282 -0.00573 -0.00812 -0.01678 0.00590 0.01533 0.03212 0.02987 -0.10101 -0.03260 -0.09556 1.37343 0.21469 -0.18197 -0.01465 0.24169 0.09203 -0.16969 -0.38402 0.27088 -0.24203 -0.48940 -0.11206 0.00481 0.55752 0.04943 -0.22081 -0.23437 0.01343 -0.08729 0.39603 0.21631 0.05233 -0.06087 0.15295 0.07398 0.07030 -0.05056 0.25000 -0.53583 0.21322 -0.14656 -0.13201 0.01994 -0.26244 -0.00163 -0.34852 -0.03688 -0.43533 -0.21217 -0.19502 -0.29095 -0.22593 -0.18138 0.08331 -0.01130 -0.02966 -0.08835 0.08308 0.11499 0.06536 0.55763 -1.24552 -0.25011 0.18972 -1.10719 0.33618 -0.00252 0.86592 -0.61632 -0.41048 -0.76974 -0.49720 -0.18336 0.07597 -0.27118 0.06407 0.09292 -0.06299 -0.12362 -0.20451 0.13603 0.39744 -0.20624 0.16141 0.22241 0.26860 -0.06705 0.43074 -0.00484 0.00441 -0.06798 0.01915 -0.02794 -0.01598 -0.04664 0.01052 -0.00235 0.00315 0.01034 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 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 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 1.13251 0.85914 0.97877 0.85488 1.34796 0.98067 1.05189 0.42293 0.30377 0.23031 1.13229 0.85942 0.95263 0.86755 1.18340 1.07749 1.21567 0.40262 0.27291 0.42442 1.13249 0.85918 0.97695 0.83460 1.10775 1.22162 1.06605 0.38103 0.38801 0.23166 1.17423 0.81397 0.72759 0.62170 0.88276 0.85772 0.93359 0.02897 0.05757 0.13979 1.17423 0.81416 0.72744 0.66289 0.86931 0.87903 0.94421 0.08218 0.16078 0.20705 1.17464 0.81381 0.79113 0.36859 0.92927 0.71115 0.81378 0.02835 0.12396 0.04717 1.17422 0.81416 0.72902 0.61527 0.87573 0.92051 0.90786 0.07406 0.20147 0.18383 1.17458 0.81394 0.80871 0.20637 0.75998 0.87422 0.82831 0.14155 0.13592 0.10190 1.17419 0.81437 0.72564 0.67454 0.86872 0.93285 0.92808 0.14348 0.22157 0.19694 1.17446 0.81409 0.76188 0.42767 0.90713 0.74647 0.93557 -0.02421 0.21740 0.06765 1.17443 0.81424 0.75684 0.57539 0.93809 0.75400 0.93657 0.16186 0.28327 0.20857 0.51367 0.23803 0.51078 0.22840 0.51319 0.25294 0.51344 0.25341 0.51251 0.24319 0.51237 0.25773 0.51169 0.24976 0.51478 0.27013 0.52137 0.25359 0.51800 0.26072 0.51784 0.24969 0.47673 0.14104 0.7100 1.0202 -3.7088 3.9115 -61.5539 -63.1908 -70.1349 1.2869 5.2147 -0.0507 3.4059 1.7691 -5.1751 1.2869 5.2147 -0.0507 9.8368 32.0210 0.1716 11.4096 15.7830 -2.6254 6.5016 -6.0191 -6.9470 -4.2758 -1890.8693 -468.9788 -266.1917 20.3605 -3.9855 75.7878 -12.1313 -7.3768 3.2125 -418.0983 -364.8787 -153.9110 6.1543 0.3058 -11.6650 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:11,9,10,7,5,4,6,8,1,2,3/CRV:1.3,3.3,7.3,8.3,9.1,11.1/rA:23O1OO1CCC3CC3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s3s4;s7;s5;s10;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.594847 0.000000 4.270682 2.322846 0.000000 2.443170 2.418942 2.474998 0.000000 2.846951 3.608843 3.014304 1.555940 0.000000 1.254659 3.405717 3.257597 1.565129 2.578690 0.000000 2.442092 3.430094 3.487942 2.640863 3.934597 1.523571 0.000000 3.682528 1.404109 1.250235 1.519442 2.528377 2.565037 2.932144 0.000000 2.851522 4.921555 4.930487 3.997980 5.127881 2.565972 1.537555 4.461914 0.000000 4.241238 3.855174 3.650310 2.549372 1.513048 3.907547 5.174220 3.137666 6.463209 0.000000 5.390838 4.503895 3.946952 3.636614 2.546494 5.018589 6.193531 3.794103 7.540728 1.356489 0.000000 2.907970 2.393760 3.307910 1.109163 2.192885 2.140496 3.065914 2.132448 4.333544 2.701319 3.917724 0.000000 3.183712 3.991134 2.687695 2.180632 1.104573 2.933122 4.135029 2.690277 5.298840 2.163968 2.680387 3.091015 0.000000 2.388185 4.470377 3.986499 2.152136 1.107037 2.623512 4.132905 3.446602 5.065721 2.167589 3.267726 2.585020 1.784066 0.000000 3.195282 2.872583 3.640198 2.775591 4.277316 2.145829 1.109463 2.858349 2.203297 5.282621 6.319190 2.860287 4.647791 4.589474 0.000000 3.095487 3.362830 2.884853 2.919193 4.094318 2.131762 1.111206 2.719197 2.191917 5.325368 6.151844 3.588901 4.028327 4.487696 1.761850 0.000000 2.891123 5.322309 5.646080 4.269622 5.377099 2.852559 2.191316 4.983388 1.103733 6.641841 7.831665 4.367837 5.732250 5.152723 2.569649 3.113514 0.000000 2.754023 5.592687 5.172664 4.343435 5.204662 2.821351 2.188186 4.888234 1.102964 6.649322 7.669400 4.859833 5.212103 5.032701 3.118596 2.560857 1.776444 0.000000 3.939556 5.296990 5.389211 4.814298 6.046391 3.514104 2.184428 5.010306 1.104142 7.338987 8.365323 5.123028 6.165476 6.087407 2.545295 2.522711 1.791613 1.792614 0.000000 4.517938 4.019613 4.392572 2.885085 2.226614 4.215036 5.466266 3.626405 6.708190 1.102158 2.123907 2.589587 3.126361 2.583628 5.415878 5.795600 6.724167 7.009694 7.589794 0.000000 6.359432 5.103378 4.827420 4.530891 3.543144 5.976338 7.130216 4.625001 8.501894 2.144608 1.095821 4.624101 3.772967 4.184356 7.151418 7.119688 8.741281 8.688287 9.313321 2.467853 0.000000 5.566852 4.802323 3.701668 3.944540 2.813594 5.195014 6.294379 3.898175 7.624968 2.143930 1.096916 4.480947 2.489609 3.585783 6.544847 6.079401 8.047552 7.644518 8.413234 3.111800 1.868860 0.000000 5.431518 0.996450 2.399468 3.285562 4.352342 4.213987 4.044047 1.972289 5.509342 4.512886 4.927596 3.377754 4.560507 5.295830 3.487028 3.747479 6.022242 6.168927 5.738386 4.764527 5.462477 5.097404 0.000000 1.6313508 0.6817313 0.5405117 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= 133 133 133 133 133 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 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= 20770 LenC2= 3871 LenP2D= 13491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.06D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.688371745828 -536.788956984063 -0.100585238235 -536.867864159608 -0.078907175546 -536.368330857767 0.499533301841 -536.978923537355 -0.610592679588 -537.014750658482 -0.035827121127 -537.016637366890 -0.001886708409 -537.016702858889 -0.000065491999 -537.016707944770 -0.000005085881 -537.016725688617 -0.000017743847 -537.016725354562 0.000000334055 -537.016725860787 -0.000000506225 -537.016725866728 -0.000000005941 -537.016725876649 -0.000000009921 -537.016725877646 -0.000000000997 -537.016725877668 -0.000000000022 -537.016725877676 -0.000000000008 -537.016725878 17 5.350692748707e+02 -2.493918225442e+03 8.026451522151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 983040000 MDV= 942055394 LenX= 942055394 LenY= 942036997 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.79330296e-01 4.01365136e-01 -1.45914784e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003055648 -0.019768370 0.027307420 0.011742713 0.001665759 -0.028927307 -0.009261042 0.016341195 0.037508967 -0.001623687 -0.003471355 -0.009070744 0.009544632 -0.003264752 0.003886468 -0.001006718 0.019895932 -0.017247796 -0.000466314 -0.005459532 0.006145050 -0.009314172 -0.021732213 -0.010414585 -0.006179606 -0.000469035 0.001480245 -0.009044928 -0.001818905 -0.003391041 0.011392800 0.000965209 0.004446447 0.003419369 0.002491702 -0.005756021 -0.001872460 0.000639671 0.003727515 -0.006193237 -0.004827313 -0.002942437 0.003365906 0.000866736 -0.009982324 0.003784421 0.008489567 -0.004960650 -0.000874114 -0.005194846 0.001740736 -0.000791446 0.000836188 0.005203076 -0.005328005 0.002173674 -0.003853427 -0.001062096 0.001588635 -0.009300987 0.008182555 0.000593530 -0.000730545 0.000876603 -0.000177996 0.008434089 0.003764473 0.009636519 0.006697851 0.037508967 0.009828266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -537.028153287448 -537.028206762547 -0.000053475099 -537.028206978853 -0.000000216306 -537.028207091574 -0.000000112721 -537.028207192115 -0.000000100541 -537.028207202247 -0.000000010132 -537.028207202989 -0.000000000742 -537.028207203005 -0.000000000016 -537.028207203011 -0.000000000006 -537.028207203016 -0.000000000005 -537.028207203 10 5.344504989138e+02 -2.477185536640e+03 7.946107443518e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 983040000 MDV= 942055394 LenX= 942055394 LenY= 942036997 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.824190 -18.779329 -18.775591 -10.050477 -10.008990 -9.942225 -9.919782 -9.910319 -9.909442 -9.894795 -9.892806 -1.028894 -0.973079 -0.949000 -0.757636 -0.719303 -0.691091 -0.620159 -0.601034 -0.556915 -0.503351 -0.487029 -0.468537 -0.444926 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41.455213 41.521335 41.531979 29.115967 29.116854 29.116700 15.956930 15.956530 15.955197 15.955821 15.957106 15.956706 15.956928 15.957332 2.509232 2.645473 2.856474 1.515880 1.441059 1.542628 1.516502 1.661709 1.646211 1.230685 1.723815 1.397640 1.293837 1.628979 1.595588 1.187525 1.555516 1.918585 1.597578 1.551482 1.525456 1.578627 1.510574 1.394133 1.337271 1.390390 1.235388 2.365564 2.396095 1.425834 2.047446 2.053334 2.329435 1.349187 1.549864 1.072121 1.351284 1.257976 1.237170 1.204566 1.605362 1.579469 1.364721 1.485928 1.137955 1.059904 1.263496 1.371020 1.347377 1.258129 1.564681 1.238625 1.215466 1.798545 1.372510 1.446011 1.779323 1.489278 1.393185 1.444165 1.621425 1.727695 1.512748 1.539586 1.884048 2.315674 1.755496 2.062707 2.058663 1.732067 2.361033 2.458474 2.054525 2.323306 1.997645 2.413531 2.743208 1.791005 2.913651 2.718943 2.302817 2.628544 2.262761 1.811074 2.641721 2.672550 2.615272 2.697872 2.932663 2.972646 2.755457 2.982885 3.026117 3.002029 2.880375 2.949648 2.918106 2.841260 2.702693 2.533459 2.624954 2.637439 2.640270 2.676030 2.701796 2.704153 2.861173 2.779357 2.798323 4.916408 5.084142 5.216076 57.411377 57.394461 57.403754 57.410583 57.402175 57.377203 57.382369 57.395472 105.852823 105.844851 105.841327 5.344504989138D+02 PT1395.400S 2017-09-22T14:46:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C H H H H H H H H H H H H -0.162843 -0.388398 -0.199351 -0.237893 -0.521289 0.198156 -0.496109 0.154519 -0.680393 -0.028104 -0.603264 0.248299 0.260813 0.233867 0.233148 0.244293 0.229903 0.238546 0.215092 0.225040 0.221280 0.232465 0.382223 0.00000 -9.94222 -9.91978 -9.91032 -9.90944 -9.89480 -9.89281 -1.02889 -0.97308 -0.94900 -0.75764 -0.71930 -0.69109 -0.62016 -0.60103 -0.55692 -0.50335 -0.48703 -0.46854 -0.44493 -0.42580 -0.42286 -0.40656 -0.40346 -0.37992 -0.36833 -0.36230 -0.34872 -0.34018 -0.33490 -0.32534 -0.31544 -0.31121 -0.30321 -0.28783 -0.24688 -0.23435 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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 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 -18.82419 -18.77933 -18.77559 -10.05048 -10.00899 -9.94222 -9.91978 -9.91032 -9.90944 -9.89480 -9.89281 -1.02889 -0.97308 -0.94900 -0.75764 -0.71930 -0.69109 -0.62016 -0.60103 -0.55692 -0.50335 -0.48703 -0.46854 -0.44493 -0.42580 -0.42286 -0.40656 -0.40346 -0.37992 -0.36833 -0.36230 -0.34872 -0.34018 -0.33490 -0.32534 -0.31544 -0.31121 -0.30321 -0.28783 -0.24688 -0.23435 -0.21584 -0.08032 -0.06681 -0.02741 0.02698 0.07528 0.09300 0.10486 0.10522 0.12313 0.12790 0.13171 0.15007 0.15227 0.15797 0.17317 0.17403 0.18088 0.18508 0.18727 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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 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 1.13256 0.85912 0.97990 0.86461 1.32438 1.08228 0.95672 0.42436 0.22448 0.34116 1.13239 0.85934 0.95559 0.89193 1.25265 1.03024 1.15644 0.50776 0.24423 0.38979 1.13254 0.85913 0.97851 0.84866 1.02170 1.25785 1.09415 0.37080 0.39980 0.25878 1.17429 0.81397 0.72794 0.62884 0.86898 0.84690 0.93258 0.04373 0.03589 0.15784 1.17426 0.81421 0.72465 0.67881 0.86153 0.90876 0.90869 0.08986 0.20304 0.15655 1.17473 0.81379 0.79617 0.37372 0.91277 0.86063 0.64682 0.03615 0.03540 0.15467 1.17424 0.81418 0.72501 0.64831 0.87101 0.89345 0.92401 0.04860 0.16300 0.20560 1.17469 0.81384 0.80968 0.25950 0.71788 0.89321 0.80561 0.17978 0.11361 0.06799 1.17423 0.81438 0.72357 0.69737 0.85451 0.92161 0.93523 0.13681 0.18815 0.23739 1.17449 0.81414 0.76098 0.44692 0.89910 0.76126 0.90795 -0.02242 0.21543 0.07874 1.17446 0.81429 0.75614 0.59182 0.92870 0.76226 0.91508 0.16118 0.26758 0.20911 0.50393 0.22530 0.50941 0.24605 0.50435 0.23797 0.50672 0.24086 0.50380 0.24471 0.50897 0.26562 0.50824 0.25482 0.51014 0.27397 0.51489 0.26977 0.51299 0.27112 0.51185 0.26187 0.47211 0.14889 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 O O O C C C C C C C C H H H H H H H H H H H H -0.189570 -0.420359 -0.221922 -0.230958 -0.520351 0.195153 -0.467405 0.164206 -0.683244 -0.036593 -0.580628 0.270774 0.244540 0.257689 0.252415 0.251491 0.225408 0.236942 0.215886 0.215347 0.215890 0.226284 0.379006 0.00000 -6.57465570e-02 8.28894350e-01 -7.87281778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1671 2.1068 -2.0011 2.9105 -62.7381 -67.9400 -67.0562 -4.3454 -0.4063 -1.9683 3.1733 -2.0286 -1.1448 -4.3454 -0.4063 -1.9683 8.3991 63.6342 34.3516 10.9173 19.9811 7.3784 2.4207 -0.6911 -5.1847 -1.2544 -1869.0452 -590.8582 -238.2280 26.9066 -62.2228 48.0073 -9.4831 -54.5461 36.2432 -470.8478 -353.1880 -147.3797 20.1106 -35.8720 10.2217 0 -537.0282072 3.086E-9 1.582E-5 2.3592744,-1.5081791,-0.8510953,-3.2307149,-0.3020448,-1.4633796 C01 [X(C8H12O3)] -0.0657466 0.8288943 -0.7872818 @ -0.000003964 -0.000014130 0.000007146 -0.000019159 -0.000018785 -0.000025131 0.000001144 0.000026307 0.000050584 -0.000041017 -0.000006773 0.000001397 0.000045349 -0.000005850 0.000004761 0.000020935 0.000004800 -0.000007998 -0.000003347 0.000022964 0.000033655 0.000011681 -0.000033348 -0.000036978 -0.000001834 -0.000000127 0.000000477 -0.000004347 0.000005685 0.000015175 -0.000014235 0.000002819 -0.000017880 0.000000280 0.000003221 -0.000014860 -0.000005597 -0.000000203 0.000007092 -0.000013758 -0.000003365 -0.000003950 0.000013975 0.000004010 -0.000014721 -0.000006320 0.000012082 -0.000015534 -0.000004044 0.000009477 -0.000008774 0.000007338 -0.000004985 0.000002687 0.000000642 0.000014257 0.000009947 -0.000002722 -0.000011094 -0.000007552 0.000002302 -0.000009298 -0.000001929 0.000001034 -0.000008489 0.000010087 0.000015664 0.000010824 0.000012296 144.0838 AuxInfo=1/0/N:11,9,10,7,5,4,6,8,1,2,3/CRV:1.3,3.3,7.3,8.3,9.1,11.1/rA:23O1OO1CCC3CC3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s3s4;s7;s5;s10;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000174827 EM64L-G09RevD.01 22-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:11,9,10,7,5,4,6,8,1,2,3/CRV:1.3,3.3,7.3,8.3,9.1,11.1/rA:23O1OO1CCC3CC3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s3s4;s7;s5;s10;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21439.inp" -scrdir="/scratch/" chk=000174827-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 000174827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000104 0.000036 0.067580 0.018488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.887496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 611.0960991338 134 312 134 42 42 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 0 144.0838 AuxInfo=1/0/N:11,9,10,7,5,4,6,8,1,2,3/CRV:1.3,3.3,7.3,8.3,9.1,11.1/rA:23O1OO1CCC3CC3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s3s4;s7;s5;s10;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.594848 0.000000 4.270683 2.322845 0.000000 2.443170 2.418942 2.474998 0.000000 2.846951 3.608842 3.014303 1.555941 0.000000 1.254659 3.405717 3.257598 1.565128 2.578690 0.000000 2.442091 3.430094 3.487942 2.640863 3.934596 1.523570 0.000000 3.682529 1.404109 1.250234 1.519441 2.528377 2.565037 2.932144 0.000000 2.851522 4.921556 4.930487 3.997980 5.127881 2.565972 1.537555 4.461915 0.000000 4.241238 3.855173 3.650309 2.549372 1.513047 3.907547 5.174219 3.137665 6.463209 0.000000 5.390839 4.503895 3.946952 3.636615 2.546494 5.018590 6.193531 3.794103 7.540729 1.356490 0.000000 2.907970 2.393760 3.307910 1.109163 2.192885 2.140496 3.065914 2.132448 4.333544 2.701319 3.917725 0.000000 3.183713 3.991133 2.687696 2.180632 1.104573 2.933123 4.135028 2.690277 5.298841 2.163967 2.680387 3.091015 0.000000 2.388185 4.470377 3.986499 2.152136 1.107037 2.623512 4.132905 3.446602 5.065721 2.167589 3.267727 2.585020 1.784066 0.000000 3.195282 2.872583 3.640198 2.775591 4.277316 2.145828 1.109463 2.858349 2.203297 5.282621 6.319191 2.860287 4.647791 4.589473 0.000000 3.095487 3.362830 2.884853 2.919193 4.094318 2.131763 1.111207 2.719197 2.191918 5.325368 6.151845 3.588901 4.028327 4.487696 1.761850 0.000000 2.891122 5.322309 5.646080 4.269622 5.377099 2.852559 2.191316 4.983388 1.103732 6.641841 7.831665 4.367836 5.732250 5.152723 2.569648 3.113514 0.000000 2.754022 5.592687 5.172664 4.343435 5.204663 2.821350 2.188185 4.888234 1.102964 6.649321 7.669400 4.859832 5.212103 5.032701 3.118596 2.560857 1.776443 0.000000 3.939556 5.296990 5.389211 4.814297 6.046391 3.514104 2.184428 5.010306 1.104141 7.338986 8.365323 5.123027 6.165475 6.087406 2.545295 2.522710 1.791613 1.792614 0.000000 4.517939 4.019612 4.392571 2.885085 2.226613 4.215036 5.466266 3.626405 6.708191 1.102159 2.123907 2.589587 3.126361 2.583629 5.415878 5.795600 6.724167 7.009693 7.589794 0.000000 6.359433 5.103377 4.827419 4.530891 3.543143 5.976338 7.130215 4.625000 8.501894 2.144608 1.095820 4.624101 3.772966 4.184357 7.151418 7.119687 8.741281 8.688286 9.313320 2.467853 0.000000 5.566852 4.802322 3.701668 3.944539 2.813594 5.195014 6.294378 3.898174 7.624968 2.143930 1.096916 4.480947 2.489609 3.585783 6.544847 6.079401 8.047551 7.644518 8.413233 3.111800 1.868859 0.000000 5.431518 0.996450 2.399468 3.285562 4.352342 4.213987 4.044047 1.972290 5.509342 4.512886 4.927597 3.377754 4.560507 5.295830 3.487028 3.747479 6.022242 6.168927 5.738385 4.764527 5.462477 5.097405 0.000000 C8H12O3 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 0 144.0838 AuxInfo=1/0/N:11,9,10,7,5,4,6,8,1,2,3/CRV:1.3,3.3,7.3,8.3,9.1,11.1/rA:23O1OO1CCC3CC3CC3C3HHHHHHHHHHHH/rB:;;;s4;s1s4;s6;s2s3s4;s7;s5;s10;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6313510 0.6817313 0.5405117 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= 20770 LenC2= 3871 LenP2D= 13491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.06D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.710496571124 -536.801941582981 -0.091445011858 -536.872542163154 -0.070600580173 -536.374250445513 0.498291717641 -536.993965130657 -0.619714685145 -537.025673634005 -0.031708503348 -537.028000790364 -0.002327156359 -537.028104580829 -0.000103790466 -537.028110213621 -0.000005632791 -537.028196150696 -0.000085937075 -537.028195987574 0.000000163122 -537.028196303404 -0.000000315831 -537.028196331079 -0.000000027675 -537.028196336891 -0.000000005813 -537.028196337373 -0.000000000481 -537.028196337419 -0.000000000046 -537.028196337424 -0.000000000005 -537.028196337427 -0.000000000003 -537.028196337 18 5.344505784458e+02 -2.477185751513e+03 7.946108775962e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147485. 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= 9045 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= 5.37D-15 1.39D-09 XBig12= 1.33D+02 5.90D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.37D-15 1.39D-09 XBig12= 6.04D+01 2.95D+00. 69 vectors produced by pass 2 Test12= 5.37D-15 1.39D-09 XBig12= 1.51D-01 3.89D-02. 69 vectors produced by pass 3 Test12= 5.37D-15 1.39D-09 XBig12= 8.23D-05 8.95D-04. 37 vectors produced by pass 4 Test12= 5.37D-15 1.39D-09 XBig12= 7.08D-09 1.04D-05. 3 vectors produced by pass 5 Test12= 5.37D-15 1.39D-09 XBig12= 4.22D-13 7.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 316 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.243 5.866 89.513 5.034 0.205 77.550 165.878 23.174 164.090 19.483 1.894 157.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT681S 2017-09-22T14:49:20.000+02:00 -18.82419 -18.77932 -18.77559 -10.05046 -10.00899 -9.94222 -9.91978 -9.91032 -9.90944 -9.89480 -9.89281 -1.02889 -0.97308 -0.94900 -0.75763 -0.71930 -0.69109 -0.62016 -0.60103 -0.55691 -0.50335 -0.48703 -0.46853 -0.44492 -0.42579 -0.42286 -0.40656 -0.40346 -0.37992 -0.36833 -0.36230 -0.34872 -0.34018 -0.33490 -0.32534 -0.31544 -0.31121 -0.30321 -0.28783 -0.24687 -0.23435 -0.21583 -0.08031 -0.06681 -0.02740 0.02699 0.07528 0.09301 0.10486 0.10523 0.12314 0.12790 0.13172 0.15008 0.15228 0.15798 0.17318 0.17405 0.18089 0.18508 0.18727 0.20331 0.20598 0.22683 0.23672 0.25435 0.26369 0.27081 0.27870 0.30251 0.30517 0.31220 0.32602 0.34309 0.34897 0.37091 0.37969 0.39332 0.40891 0.42766 0.43609 0.44540 0.46372 0.47200 0.49547 0.50192 0.51556 0.53226 0.55803 0.57662 0.58410 0.63102 0.64972 0.66132 0.70097 0.74979 0.75341 0.80694 0.81392 0.82594 0.83855 0.86021 0.89052 0.90640 0.93588 0.98065 0.99230 1.01643 1.03562 1.06914 1.07964 1.09757 1.12462 1.14704 1.18147 1.19583 1.26847 1.32149 1.34871 1.40713 1.63563 1.65335 1.70673 22.34211 22.42659 22.49808 22.57432 22.59664 22.64960 22.66243 22.68909 41.45521 41.52133 41.53198 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 O O O C C C C C C C C H H H H H H H H H H H H -0.189567 -0.420381 -0.222014 -0.230930 -0.520329 0.195128 -0.467439 0.164406 -0.683172 -0.036678 -0.580503 0.270769 0.244538 0.257671 0.252425 0.251469 0.225385 0.236932 0.215875 0.215315 0.215894 0.226218 0.378987 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 -0.189567 -0.041395 -0.222014 0.039839 -0.018120 0.195128 0.036456 0.164406 -0.004981 0.178637 -0.138391 0.00000 -1.45239522e-01 9.31177881e-01 -6.50309785e-01 1.17242769e+02 5.86567555e+00 8.95129072e+01 5.03427758e+00 2.05333884e-01 7.75496970e+01 -12.0743 -5.4810 -1.5709 -0.0005 -0.0004 0.0006 21.6172 38.5031 59.5266 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 21.4385 38.4332 59.4106 68.2922 82.5282 126.5869 156.6217 181.9017 237.7723 257.4484 290.8094 370.1651 389.9677 441.1710 464.9404 585.5726 591.4793 636.0120 659.7224 710.9033 752.3065 825.6236 826.7678 918.4029 947.7872 976.6506 990.8857 1005.4837 1022.4921 1033.2460 1060.3045 1073.8489 1108.8308 1134.4999 1200.6871 1216.5403 1241.5576 1256.2394 1291.1183 1309.8546 1337.0483 1340.0914 1397.4617 1426.8446 1432.9420 1462.4833 1470.4704 1478.9303 1632.7201 1660.3197 1662.3598 2964.3053 2994.4385 2998.6047 2999.7550 3010.9008 3062.1839 3078.4158 3095.6012 3096.1824 3102.8066 3199.5016 3504.5773 5.0340 7.8040 3.7514 2.1261 2.0683 4.5102 2.1004 1.3930 3.6027 4.0887 3.5456 3.9910 3.2871 2.5850 2.4366 2.1398 2.7624 1.6444 1.8344 3.9477 1.8388 2.7109 2.3663 1.5737 1.3269 2.1431 2.0289 1.4154 2.3461 1.9322 1.6146 2.0235 2.2087 2.7063 1.3315 1.4890 1.3290 1.1958 1.2425 1.3010 1.7666 1.9894 1.2068 1.1729 1.0951 1.1050 1.0391 1.0500 8.9130 4.7996 8.2645 1.0615 1.0740 1.0670 1.0373 1.0959 1.0933 1.0852 1.0745 1.1004 1.1000 1.1149 1.0639 0.0014 0.0068 0.0078 0.0058 0.0083 0.0426 0.0304 0.0272 0.1200 0.1597 0.1767 0.3222 0.2945 0.2964 0.3103 0.4323 0.5694 0.3919 0.4704 1.1755 0.6131 1.0887 0.9530 0.7821 0.7023 1.2044 1.1737 0.8431 1.4452 1.2154 1.0695 1.3748 1.6000 2.0523 1.1310 1.2984 1.2070 1.1119 1.2204 1.3151 1.8607 2.1049 1.3885 1.4069 1.3248 1.3925 1.3238 1.3531 13.9990 7.7954 13.4560 5.4955 5.6741 5.6524 5.4993 5.8533 6.0403 6.0592 6.0666 6.2154 6.2394 6.7242 7.6986 3.3021 2.2024 0.6846 1.1270 0.1349 1.1369 0.6483 0.3318 1.5860 4.7020 1.4900 14.6768 6.6365 3.8539 0.4713 48.6974 44.7694 13.8160 105.9965 8.0933 5.8654 1.4867 8.9067 7.3876 71.6332 18.2331 30.4505 2.7966 80.4987 184.8654 34.7837 14.9157 28.2277 75.8655 16.1041 5.3720 5.1319 6.7879 2.5550 3.6234 32.7387 54.1489 18.7375 5.3117 36.1701 24.7133 12.3741 13.5504 142.8117 15.4950 153.9145 17.5210 2.1895 14.1634 22.1535 4.3626 0.7419 26.6809 7.1112 26.2925 24.2826 25.6688 26.1221 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.04 0.29 -0.16 0.04 0.12 0.14 -0.04 0.06 0.01 0.00 0.05 0.02 -0.01 0.00 0.01 0.02 0.07 -0.02 0.01 -0.21 0.01 0.00 0.08 -0.02 -0.01 -0.26 -0.01 -0.03 -0.08 0.03 -0.02 -0.15 -0.03 0.04 0.05 0.08 0.00 -0.01 0.00 -0.01 0.03 0.05 -0.11 -0.30 -0.13 0.15 -0.28 0.08 -0.15 -0.19 -0.09 0.13 -0.16 -0.04 -0.01 -0.46 -0.07 -0.05 -0.08 0.00 -0.04 -0.20 0.08 0.00 -0.15 -0.17 0.03 0.14 0.01 0.00 0.23 0.46 -0.04 -0.01 -0.34 -0.02 0.09 -0.05 0.00 0.00 0.00 0.01 -0.09 -0.02 -0.01 0.09 -0.04 -0.02 0.01 -0.02 -0.01 0.03 -0.04 -0.04 -0.10 -0.03 0.09 -0.13 0.00 0.05 -0.14 -0.11 0.03 -0.01 0.03 -0.06 -0.09 0.03 0.01 -0.14 0.02 -0.01 0.03 -0.11 -0.04 0.04 0.03 -0.02 -0.13 -0.08 -0.06 -0.12 -0.05 -0.05 -0.13 -0.07 0.21 -0.14 -0.03 0.12 -0.17 0.04 -0.07 -0.12 0.51 -0.06 0.01 0.06 0.00 -0.06 -0.05 0.05 -0.02 -0.13 0.15 0.02 0.02 0.07 0.06 0.03 0.10 0.11 0.03 0.02 0.01 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