Gaussian 09 GINC-KIMIK2068 CBGUSER 000276640 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.07919999999996 0 1 AuxInfo=1/0/N:8,10,12,6,9,11,7,5,3,4,2,1/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:23OO1O1O1NCC3CC3CC3CHHHHHHHHHHH/rB:;;;s1;;s2s5s6;s6;s3s5;s9;s1s4;s11;s6;s6;s8;s8;s8;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24560.inp" -scrdir="/scratch/" chk=000276640.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000276640 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 5 5 6 6 6 6 8 8 8 9 10 10 10 11 12 12 12 5 11 7 9 11 7 9 7 8 13 14 15 16 17 10 18 19 20 12 21 22 23 1.4036 1.4161 1.2016 1.203 1.1984 1.4547 1.45 1.5113 1.5226 1.1115 1.1129 1.0956 1.1004 1.0983 1.4957 1.0992 1.1027 1.1019 1.4868 1.103 1.103 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 7 7 7 7 8 8 13 2 2 5 6 6 6 15 15 16 3 3 5 9 9 9 18 18 19 1 1 4 11 11 11 21 21 22 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 7 9 9 8 13 14 13 14 14 5 6 6 15 16 17 16 17 17 5 10 10 18 19 20 19 20 20 4 12 12 21 22 23 22 23 23 116.5014 115.0627 115.3527 129.5637 110.7258 110.4882 108.7635 110.3743 110.2693 106.1067 118.2153 127.1554 114.6283 111.3247 111.4631 111.68 107.7935 107.8557 106.489 118.8249 125.8008 115.3743 112.8224 110.0825 111.0846 107.6686 107.9806 106.9669 123.3382 105.4783 131.1835 113.0776 110.7956 110.8005 107.5231 107.534 106.8339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 1 1 9 9 1 1 7 7 8 8 13 13 14 14 7 7 7 13 13 13 14 14 14 3 3 3 5 5 5 1 1 1 4 4 4 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 5 5 11 11 7 7 7 7 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 7 9 4 12 2 6 2 6 3 10 3 10 2 5 2 5 2 5 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 23 92.9536 -88.5508 0.2071 -179.8247 173.4014 -6.9419 -4.835 174.8217 -171.4998 8.5077 6.7324 -173.2601 -12.5242 167.8553 -135.1236 45.2559 108.7905 -70.83 175.3399 54.9437 -64.0358 -61.9945 177.6094 58.6298 54.9182 -65.478 175.5424 132.4163 12.1209 -106.1711 -47.5917 -167.8872 73.8208 -0.2893 -121.0798 120.5188 179.6754 58.8849 -59.5164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4235 LenP2D= 14588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.55D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00512 0.00724 0.00915 0.00949 0.00999 0.01060 0.01092 0.01466 0.01918 0.03464 0.03716 0.04424 0.05434 0.05623 0.05649 0.07268 0.07310 0.07546 0.07727 0.09304 0.13048 0.14508 0.15903 0.15960 0.16000 0.16005 0.16012 0.16036 0.16151 0.16777 0.18663 0.21887 0.23838 0.24808 0.24995 0.25001 0.26350 0.28474 0.30293 0.30803 0.31697 0.32263 0.32411 0.32810 0.33351 0.33367 0.33374 0.33397 0.33417 0.33667 0.33762 0.33872 0.34124 0.34677 0.35056 0.37297 0.42182 0.42838 0.45131 0.83635 1.03597 1.07633 RFO step: Lambda=-1.61837805D-06. 1 2 3 0.00138883 0.00000119 0.00000000 0.00000122 0.00000087 0.00000087 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 2.77281 2.74380 2.36025 2.36063 2.33670 2.72921 2.72624 2.89207 2.90803 2.09029 2.09516 2.08692 2.08380 2.08497 2.87489 2.08428 2.07837 2.08875 2.85148 2.07757 2.08597 2.08615 1.99556 2.01780 2.01819 2.24491 1.94369 1.90740 1.89149 1.94188 1.92277 1.85381 2.10648 2.16727 2.00943 1.92280 1.93729 1.93852 1.89730 1.89475 1.87167 2.11200 2.16230 2.00888 1.95396 1.87539 1.93212 1.91835 1.88782 1.89558 2.14860 1.88565 2.24893 1.94970 1.90671 1.90657 1.91357 1.91287 1.87278 1.62093 -1.58693 0.00595 -3.13831 3.05910 -0.07967 -0.00600 3.13841 -3.07574 0.06377 -0.01066 3.12885 -0.09573 3.04292 -2.24821 0.89045 2.02194 -1.12259 3.11574 1.01328 -1.06737 -1.03476 -3.13723 1.06531 1.01642 -1.08605 3.11649 2.23011 0.12219 -1.94517 -0.90933 -3.01726 1.19857 -0.00944 -2.12965 2.10980 3.12928 1.00907 -1.03466 -0.00006 0.00021 0.00020 0.00025 0.00073 0.00002 0.00003 0.00009 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00015 -0.00004 -0.00004 -0.00002 0.00013 -0.00005 -0.00002 -0.00002 0.00016 0.00014 0.00009 -0.00024 0.00003 -0.00006 0.00002 0.00003 -0.00004 0.00003 -0.00013 -0.00001 0.00014 -0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00004 -0.00014 0.00000 0.00014 -0.00016 0.00000 0.00003 0.00008 0.00005 0.00000 -0.00016 0.00026 -0.00010 -0.00005 -0.00008 -0.00007 0.00008 0.00007 0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00002 -0.00004 0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00004 0.00001 -0.00004 -0.00004 -0.00007 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00045 0.00021 0.00018 0.00023 -0.00046 -0.00035 0.00011 0.00007 -0.00002 0.00005 -0.00005 -0.00008 -0.00006 0.00025 -0.00010 -0.00007 0.00002 0.00001 -0.00006 -0.00003 -0.00004 -0.00013 0.00000 -0.00014 0.00017 -0.00008 -0.00004 -0.00010 0.00020 -0.00016 0.00017 -0.00011 -0.00016 0.00025 -0.00008 -0.00019 -0.00004 0.00018 0.00001 0.00015 -0.00003 -0.00029 0.00032 -0.00014 -0.00015 -0.00027 0.00047 0.00011 -0.00001 -0.00033 0.00031 0.00002 -0.00006 -0.00026 -0.00023 0.00023 0.00025 0.00006 -0.00070 -0.00034 -0.00019 0.00021 0.00146 0.00132 0.00107 0.00093 -0.00162 0.00014 -0.00122 0.00054 -0.00204 -0.00189 -0.00222 -0.00207 -0.00235 -0.00220 -0.00137 -0.00141 -0.00145 -0.00133 -0.00138 -0.00141 -0.00110 -0.00114 -0.00117 0.00300 0.00260 0.00285 0.00118 0.00078 0.00103 0.00017 0.00010 0.00030 0.00060 0.00053 0.00073 0.00002 -0.00004 0.00008 0.00015 0.00046 0.00057 0.00047 0.00016 -0.00001 0.00003 -0.00006 0.00007 0.00001 0.00001 0.00015 0.00006 0.00000 -0.00006 0.00034 -0.00004 -0.00002 -0.00001 0.00047 0.00048 0.00048 -0.00098 0.00014 -0.00052 0.00026 -0.00005 0.00003 0.00016 -0.00017 0.00014 0.00003 -0.00011 0.00003 -0.00013 0.00001 0.00011 0.00010 -0.00032 0.00035 -0.00003 -0.00067 0.00019 0.00032 -0.00005 0.00002 0.00022 -0.00011 0.00052 -0.00041 -0.00017 -0.00018 -0.00025 0.00032 0.00022 0.00006 0.00072 0.00037 0.00065 -0.00057 -0.00143 -0.00161 -0.00110 -0.00129 0.00002 0.00046 -0.00031 0.00014 0.00217 0.00236 0.00250 0.00270 0.00246 0.00265 0.00216 0.00220 0.00214 0.00155 0.00159 0.00153 0.00173 0.00177 0.00171 -0.00297 -0.00262 -0.00318 -0.00343 -0.00308 -0.00364 -0.00041 -0.00058 -0.00042 -0.00172 -0.00189 -0.00173 0.00004 0.00042 0.00029 0.00033 0.00068 0.00011 0.00011 0.00027 0.00005 0.00001 -0.00001 0.00003 -0.00007 -0.00005 0.00040 -0.00004 -0.00008 -0.00005 0.00035 -0.00010 -0.00005 -0.00005 0.00034 0.00048 0.00034 -0.00081 0.00006 -0.00056 0.00016 0.00015 -0.00013 0.00033 -0.00027 -0.00001 0.00029 -0.00020 -0.00016 -0.00017 0.00019 0.00012 0.00025 -0.00035 0.00006 0.00029 -0.00081 0.00003 0.00005 0.00042 0.00012 0.00021 -0.00044 0.00083 -0.00039 -0.00022 -0.00045 -0.00047 0.00055 0.00047 0.00013 0.00002 0.00003 0.00045 -0.00037 0.00003 -0.00029 -0.00004 -0.00036 -0.00161 0.00060 -0.00153 0.00068 0.00013 0.00047 0.00029 0.00062 0.00011 0.00045 0.00079 0.00079 0.00070 0.00022 0.00022 0.00013 0.00063 0.00063 0.00054 0.00003 -0.00003 -0.00033 -0.00225 -0.00231 -0.00261 -0.00024 -0.00049 -0.00011 -0.00112 -0.00137 -0.00099 2.77285 2.74422 2.36054 2.36096 2.33738 2.72932 2.72636 2.89234 2.90808 2.09030 2.09515 2.08695 2.08373 2.08492 2.87529 2.08423 2.07829 2.08870 2.85183 2.07746 2.08592 2.08611 1.99590 2.01828 2.01853 2.24410 1.94376 1.90684 1.89164 1.94203 1.92264 1.85413 2.10621 2.16726 2.00972 1.92260 1.93712 1.93835 1.89749 1.89487 1.87192 2.11166 2.16236 2.00917 1.95315 1.87543 1.93217 1.91878 1.88795 1.89579 2.14815 1.88649 2.24854 1.94948 1.90627 1.90610 1.91412 1.91334 1.87291 1.62095 -1.58690 0.00640 -3.13868 3.05913 -0.07996 -0.00604 3.13805 -3.07735 0.06437 -0.01219 3.12953 -0.09560 3.04339 -2.24792 0.89107 2.02205 -1.12215 3.11653 1.01407 -1.06667 -1.03455 -3.13701 1.06543 1.01705 -1.08541 3.11703 2.23014 0.12216 -1.94550 -0.91158 -3.01956 1.19596 -0.00968 -2.13014 2.10968 3.12816 1.00771 -1.03566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000735 0.000108 0.004724 0.001389 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.369063e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 5 5 6 6 6 6 8 8 8 9 10 10 10 11 12 12 12 5 11 7 9 11 7 9 7 8 13 14 15 16 17 10 18 19 20 12 21 22 23 1.4673 1.452 1.249 1.2492 1.2365 1.4442 1.4427 1.5304 1.5389 1.1061 1.1087 1.1044 1.1027 1.1033 1.5213 1.103 1.0998 1.1053 1.5089 1.0994 1.1038 1.1039 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0007|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 1 1 7 7 7 7 8 8 13 2 2 5 6 6 6 15 15 16 3 3 5 9 9 9 18 18 19 1 1 4 11 11 11 21 21 22 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 7 9 9 8 13 14 13 14 14 5 6 6 15 16 17 16 17 17 5 10 10 18 19 20 19 20 20 4 12 12 21 22 23 22 23 23 114.3371 115.6113 115.6336 128.6241 111.3654 109.2859 108.3741 111.2617 110.1667 106.2152 120.6925 124.1755 115.1318 110.1684 110.9983 111.0689 108.7073 108.5614 107.239 121.0088 123.8908 115.1002 111.9536 107.4521 110.7025 109.9136 108.1644 108.6089 123.1056 108.04 128.8542 111.7097 109.2466 109.2387 109.6394 109.5995 107.3025 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 11 11 5 5 1 1 9 9 1 1 7 7 8 8 13 13 14 14 7 7 7 13 13 13 14 14 14 3 3 3 5 5 5 1 1 1 4 4 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 5 5 11 11 7 7 7 7 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 7 9 4 12 2 6 2 6 3 10 3 10 2 5 2 5 2 5 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 21 22 23 21 22 92.8725 -90.9243 0.3408 -179.812 175.2734 -4.5647 -0.344 179.8179 -176.2272 3.6535 -0.6106 179.2701 -5.4852 174.3466 -128.8129 51.0189 115.8484 -64.3199 178.5189 58.0567 -61.1558 -59.2876 -179.7499 61.0377 58.2364 -62.2259 178.5617 127.776 7.0007 -111.4501 -52.1008 -172.8761 68.6731 -0.5409 -122.0199 120.8825 179.2947 57.8157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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2.164244 2.196849 4.116170 4.956293 3.276249 3.883769 0.000000 2.741225 3.128426 4.870435 2.908350 2.800138 1.108712 2.154334 2.184888 4.181373 5.075469 2.791698 3.686873 1.771355 0.000000 4.808367 3.915732 6.459540 5.421524 4.677378 2.181639 3.492313 1.104350 6.039146 7.145779 5.200477 5.835381 2.536044 2.514040 0.000000 4.798024 2.728523 5.456265 5.081397 4.168951 2.190930 2.783236 1.102699 5.320036 6.634834 5.187861 6.217026 3.114104 2.551344 1.793514 0.000000 4.672596 2.834875 5.473141 5.738723 4.132893 2.192291 2.809057 1.103320 5.292868 6.567001 5.475807 6.343244 2.560182 3.107625 1.792379 1.776057 0.000000 2.536082 4.883446 3.215512 3.916857 2.755304 5.009617 4.154649 6.432567 2.187592 1.102951 3.292292 3.908164 4.753821 5.186242 7.142143 6.891752 6.593069 0.000000 3.806739 5.065916 2.550950 4.507572 3.405138 5.912493 4.709563 7.216878 2.127830 1.099826 4.351873 5.265999 5.941267 6.078300 8.078159 7.441292 7.354627 1.803457 0.000000 2.813434 4.916033 3.119853 2.910581 2.857296 5.151797 4.241965 6.591514 2.173724 1.105319 2.836521 3.740934 5.210874 5.018569 7.313887 6.815536 6.980036 1.788389 1.790865 0.000000 2.392393 5.899749 5.898786 3.343771 3.858943 4.311382 4.670491 5.730687 4.667474 4.304952 2.170913 1.099401 3.696429 4.004580 5.867876 6.431145 6.250163 3.728277 5.333242 4.065058 0.000000 3.148262 6.545645 6.138289 2.821167 4.412356 5.241907 5.388813 6.703442 4.931179 4.304681 2.143239 1.103847 4.945259 4.657628 6.899823 7.179007 7.378454 4.025362 5.241764 3.631273 1.800811 0.000000 3.140511 6.142845 6.528291 2.828845 4.404379 4.308634 4.932768 5.591696 5.372274 5.223039 2.143211 1.103945 4.005256 3.581016 5.563245 6.113884 6.374665 4.969534 6.282434 4.707804 1.800449 1.778209 0.000000 1.0088053 0.8329701 0.5138423 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 140 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4216 LenP2D= 14479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.73D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -627.741083701387 -626.562674400079 1.178409301308 -627.527908144331 -0.965233744252 -628.159381237177 -0.631473092846 -628.173260545486 -0.013879308309 -628.179503703941 -0.006243158455 -628.181436457106 -0.001932753166 -628.181533698888 -0.000097241782 -628.181561432021 -0.000027733132 -628.181568979909 -0.000007547889 -628.181552691354 0.000016288555 -628.181552689231 0.000000002123 -628.181552805860 -0.000000116629 -628.181552811654 -0.000000005794 -628.181552823863 -0.000000012209 -628.181552824467 -0.000000000604 -628.181552824503 -0.000000000036 -628.181552824514 -0.000000000011 -628.181552825 18 6.261831175964e+02 -2.970374540084e+03 9.663214901603e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.04438867e-01 2.43865638e+00 1.06115697e+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 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003933094 0.011476010 0.024749763 0.039085171 -0.060147200 -0.019392419 0.012987218 -0.070527693 -0.017365843 -0.001191897 -0.008422236 -0.064767599 0.002965440 -0.007777549 -0.005749424 0.000560713 0.012216941 0.004128940 -0.043038691 0.041499158 0.015598263 0.008622668 -0.003416955 -0.003065155 0.003158514 0.051294925 0.012775716 -0.018494517 0.002965298 0.003903507 -0.001156925 0.014089174 0.050252690 -0.007202826 0.019337714 0.008750511 -0.000114997 -0.002619782 -0.003433194 -0.000279430 -0.002077978 0.001567918 0.001541758 0.005571906 0.000493970 -0.000258317 -0.001000300 -0.001978493 -0.000047571 -0.001988303 0.003373547 0.001003291 0.002206009 0.001753065 0.004258412 -0.001671067 -0.001263994 0.000810265 0.002254943 -0.001878473 0.001107259 -0.003323358 -0.002859757 -0.000762459 -0.000155365 -0.002752554 0.000380014 0.000215707 -0.002840984 0.070527693 0.019682281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -628.196617777532 -628.196667364302 -0.000049586770 -628.196662626460 0.000004737842 -628.196668175923 -0.000005549464 -628.196668209881 -0.000000033958 -628.196668256827 -0.000000046946 -628.196668259778 -0.000000002951 -628.196668259925 -0.000000000147 -628.196668259941 -0.000000000015 -628.196668259948 -0.000000000007 -628.196668260 10 6.253968427584e+02 -2.944071422093e+03 9.536977288971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.868309 -18.805502 -18.764099 -18.763835 -14.104909 -10.069037 -10.032011 -10.028887 -9.943063 -9.923081 -9.915546 -9.891994 -1.061243 -0.999649 -0.974075 -0.966159 -0.825489 -0.723796 -0.717930 -0.693901 -0.621760 -0.586356 -0.557556 -0.476901 -0.465887 -0.462027 -0.455898 -0.433674 -0.426123 -0.413674 -0.404008 -0.389353 -0.387488 -0.376469 -0.369165 -0.363413 -0.355550 -0.342486 -0.328482 -0.326931 -0.315038 -0.305341 -0.274474 -0.247711 -0.247289 -0.205392 -0.087975 -0.078385 -0.039490 -0.020468 0.048385 0.078888 0.086229 0.091927 0.100522 0.106745 0.114575 0.128080 0.136764 0.146860 0.154014 0.164891 0.169127 0.170133 0.181218 0.185449 0.191617 0.201226 0.209754 0.224167 0.225657 0.230553 0.256012 0.262843 0.281694 0.286314 0.292657 0.307120 0.321195 0.327644 0.346733 0.367385 0.388871 0.391513 0.419571 0.430729 0.444679 0.472768 0.485126 0.498435 0.511463 0.555724 0.579423 0.598919 0.615804 0.628756 0.645776 0.707775 0.721624 0.741212 0.760513 0.768395 0.779076 0.800117 0.808246 0.851679 0.859601 0.876521 0.905373 0.914866 0.918041 0.976676 1.023896 1.029904 1.046598 1.073226 1.078782 1.092075 1.094555 1.116909 1.133694 1.151593 1.188637 1.271301 1.339294 1.371585 1.602099 1.637338 1.650487 1.701713 22.333835 22.382366 22.390956 22.562000 22.575351 22.602296 22.646343 31.427756 41.448874 41.496903 41.518723 41.529712 29.116089 29.116353 29.116600 29.116756 22.046103 15.957081 15.958521 15.958024 15.954925 15.956271 15.954594 15.957302 2.431623 2.627531 2.703941 2.694241 2.373873 1.502229 1.601163 1.472212 1.537872 1.979531 1.542949 1.751573 1.844764 1.473398 1.432385 1.394720 1.357189 1.238271 1.510478 1.795841 1.684106 1.632314 1.758889 1.718678 1.812142 1.374464 1.534151 1.379541 1.916878 1.803318 2.425483 2.299766 2.353518 2.530767 2.248107 2.165826 3.391125 2.271986 1.722464 1.182332 1.651189 1.650390 1.536229 1.318508 1.134712 0.970082 1.341268 1.256482 1.109168 1.465896 1.402803 1.205763 1.265347 1.135721 1.613178 1.816194 1.658863 1.474862 1.641219 1.373943 1.540683 1.355516 1.533818 1.778930 1.442449 1.350391 1.371550 1.846256 1.957253 2.485018 1.993215 2.638125 1.558273 2.369384 2.147013 3.316064 2.640524 3.130687 2.768560 2.384765 2.101716 2.366760 2.181932 2.300351 2.552531 2.549111 2.349331 2.499408 2.628236 2.630145 2.585032 2.881984 2.601743 2.685797 2.857297 2.787168 3.051202 2.960450 2.905787 2.894452 2.795021 3.037743 2.666939 2.606012 2.569453 2.682212 2.640574 2.752635 2.658057 2.657463 2.784928 2.699893 3.554308 3.152251 5.129877 5.152904 5.134410 5.258182 57.408186 57.403844 57.405600 57.398748 57.392052 57.387965 57.378446 80.071767 105.845440 105.844955 105.845471 105.844300 6.253968427584D+02 PT967.900S 2018-03-21T10:10:53.000+01:00 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 O N C C C C C C C H H H H H H H H H H H -0.220836 -0.138896 -0.142989 -0.153035 -0.173044 -0.489856 0.292631 -0.690877 0.266197 -0.806274 0.270992 -0.772854 0.248201 0.250761 0.218928 0.243457 0.228377 0.252047 0.267175 0.265018 0.270136 0.257250 0.257488 0.00000 -10.06904 -10.03201 -10.02889 -9.94306 -9.92308 -9.91555 -9.89199 -1.06124 -0.99965 -0.97407 -0.96616 -0.82549 -0.72380 -0.71793 -0.69390 -0.62176 -0.58636 -0.55756 -0.47690 -0.46589 -0.46203 -0.45590 -0.43367 -0.42612 -0.41367 -0.40401 -0.38935 -0.38749 -0.37647 -0.36916 -0.36341 -0.35555 -0.34249 -0.32848 -0.32693 -0.31504 -0.30534 -0.27447 -0.24771 -0.24729 -0.20539 -0.08797 -0.07839 -0.03949 -0.02047 0.04838 0.07889 0.08623 0.09193 0.10052 0.10674 0.11457 0.12808 0.13676 0.14686 0.15401 0.16489 0.16913 0.17013 0.18122 0.18545 0.19162 0.20123 0.20975 0.22417 0.22566 0.23055 0.25601 0.26284 0.28169 0.28631 0.29266 0.30712 0.32120 0.32764 0.34673 0.36738 0.38887 0.39151 0.41957 0.43073 0.44468 0.47277 0.48513 0.49844 0.51146 0.55572 0.57942 0.59892 0.61580 0.62876 0.64578 0.70778 0.72162 0.74121 0.76051 0.76840 0.77908 0.80012 0.80825 0.85168 0.85960 0.87652 0.90537 0.91487 0.91804 0.97668 1.02390 1.02990 1.04660 1.07323 1.07878 1.09207 1.09455 1.11691 1.13369 1.15159 1.18864 1.27130 1.33929 1.37158 1.60210 1.63734 1.65049 1.70171 22.33384 22.38237 22.39096 22.56200 22.57535 22.60230 22.64634 31.42776 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13266 0.85893 0.97329 0.92966 1.24623 0.93482 1.15223 0.41810 0.20100 0.37462 1.13257 0.85909 0.98326 0.85791 1.25549 1.11342 0.99437 0.38389 0.25006 0.34159 1.13257 0.85909 0.98361 0.85735 1.31771 1.05045 0.99414 0.40660 0.22964 0.34152 1.13256 0.85909 0.98202 0.85402 1.04470 1.25901 1.06723 0.36601 0.40191 0.20649 1.15954 0.83065 0.85169 0.73783 0.97153 0.82982 1.16132 0.10926 0.11251 0.38778 1.17424 0.81420 0.72455 0.64717 0.88118 0.87416 0.93043 0.08020 0.15989 0.19620 1.17464 0.81408 0.80208 0.23474 0.81613 0.90313 0.73273 0.02470 0.05242 0.14666 1.17423 0.81437 0.72378 0.69707 0.84399 0.92832 0.93817 0.11988 0.19371 0.23825 1.17463 0.81413 0.80396 0.22511 0.88683 0.82847 0.73842 0.06683 0.05558 0.14176 1.17417 0.81429 0.72549 0.72487 0.86011 0.95182 0.93319 0.15420 0.23254 0.20269 1.17475 0.81389 0.81865 0.24245 0.72404 0.84029 0.84262 0.15126 0.07268 0.04681 1.17416 0.81437 0.72836 0.71486 0.93549 0.87525 0.94064 0.20779 0.15072 0.20135 0.50696 0.24657 0.50815 0.24617 0.51039 0.27796 0.50803 0.25233 0.50870 0.26110 0.50360 0.24692 0.50477 0.23090 0.50422 0.24113 0.50484 0.23145 0.50031 0.23985 0.50021 0.23979 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 O N C C C C C C C H H H H H H H H H H H -0.221546 -0.171632 -0.172688 -0.173020 -0.151925 -0.482225 0.298688 -0.671777 0.264277 -0.773380 0.272557 -0.742987 0.246464 0.245682 0.211652 0.239643 0.230209 0.249481 0.264323 0.254642 0.263717 0.259843 0.260003 0.00000 -8.84374160e-01 2.55794807e+00 1.24265356e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2479 6.5017 3.1585 7.5697 -62.7029 -75.3924 -74.5334 2.1726 -1.4381 -0.1868 8.1734 -4.5162 -3.6572 2.1726 -1.4381 -0.1868 -22.9351 54.1664 3.8843 -18.0634 7.6738 4.3421 2.8943 -11.1165 13.2554 -4.3061 -1467.6691 -1181.4523 -217.7116 44.8831 1.2873 -9.5878 -27.2482 -14.4674 -2.7520 -431.7603 -288.2754 -240.6296 -10.7007 -9.8530 12.6748 0 -628.1966683 3.168E-9 1.699E-4 6.0766877,-3.3576847,-2.719003,1.6153042,-1.0692291,-0.1388529 C01 [X(C7H11N1O4)] -0.8843742 2.5579481 1.2426536 @ 0.000107164 -0.000310011 -0.000113621 0.000037556 -0.000187324 -0.000086494 0.000112481 -0.000184019 -0.000170447 0.000031563 -0.000168132 -0.000715102 -0.000010283 0.000133557 0.000023547 0.000081123 0.000127943 -0.000034155 -0.000114250 0.000083562 0.000141448 0.000121315 -0.000042479 -0.000043628 0.000082573 0.000129281 0.000355830 -0.000339507 -0.000009471 -0.000069446 -0.000094736 0.000289311 0.000761725 -0.000125874 0.000293648 0.000127260 -0.000032314 -0.000061709 0.000022718 0.000035168 -0.000005820 -0.000024554 -0.000026654 0.000005440 0.000010550 -0.000042929 0.000024348 0.000022158 -0.000036715 0.000031682 -0.000008931 0.000112393 -0.000019089 -0.000022517 0.000033908 0.000023050 -0.000035786 0.000010283 -0.000006850 0.000024545 0.000017418 -0.000054521 -0.000051905 0.000034753 -0.000040351 -0.000066856 0.000005564 -0.000052046 -0.000046338 162.07919999999996 AuxInfo=1/0/N:8,10,12,6,9,11,7,5,3,4,2,1/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:23OO1O1O1NCC3CC3CC3CHHHHHHHHHHH/rB:;;;s1;;s2s5s6;s6;s3s5;s9;s1s4;s11;s6;s6;s8;s8;s8;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000276640 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:8,10,12,6,9,11,7,5,3,4,2,1/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:23OO1O1O1NCC3CC3CC3CHHHHHHHHHHH/rB:;;;s1;;s2s5s6;s6;s3s5;s9;s1s4;s11;s6;s6;s8;s8;s8;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25102.inp" -scrdir="/scratch/" chk=000276640-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 000276640 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 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000759 0.000177 0.037576 0.009211 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.718767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 736.7801820202 142 332 142 46 46 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 0 162.07919999999996 AuxInfo=1/0/N:8,10,12,6,9,11,7,5,3,4,2,1/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:23OO1O1O1NCC3CC3CC3CHHHHHHHHHHH/rB:;;;s1;;s2s5s6;s6;s3s5;s9;s1s4;s11;s6;s6;s8;s8;s8;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.621261 0.000000 3.623091 2.826472 0.000000 2.366092 4.363004 4.324605 0.000000 1.467308 2.342488 2.344911 2.748566 0.000000 2.731314 2.459599 4.485897 3.606411 2.511061 0.000000 2.463911 1.248989 2.988295 3.422500 1.444236 1.530420 0.000000 4.257965 2.823518 5.440904 4.961194 3.847940 1.538861 2.535010 0.000000 2.462889 2.982761 1.249192 3.386292 1.442665 3.909185 2.601584 5.130008 0.000000 2.724706 4.471603 2.448331 3.551623 2.501553 4.966651 3.900889 6.347520 1.521326 0.000000 1.451957 4.430694 4.412550 1.236526 2.452983 3.309872 3.294658 4.804200 3.276029 3.280131 0.000000 2.396255 5.761504 5.751944 2.479300 3.748654 4.235784 4.552895 5.674512 4.543686 4.221978 1.508938 0.000000 2.489147 3.202564 4.859931 3.926172 2.716222 1.106133 2.164243 2.196848 4.116170 4.956293 3.276250 3.883769 0.000000 2.741225 3.128427 4.870436 2.908351 2.800139 1.108712 2.154335 2.184888 4.181374 5.075470 2.791698 3.686873 1.771356 0.000000 4.808367 3.915732 6.459540 5.421524 4.677379 2.181639 3.492313 1.104351 6.039146 7.145779 5.200477 5.835381 2.536044 2.514040 0.000000 4.798023 2.728523 5.456264 5.081397 4.168951 2.190930 2.783236 1.102700 5.320036 6.634833 5.187860 6.217026 3.114104 2.551344 1.793514 0.000000 4.672596 2.834876 5.473140 5.738723 4.132892 2.192291 2.809056 1.103320 5.292868 6.567000 5.475807 6.343244 2.560181 3.107625 1.792380 1.776058 0.000000 2.536082 4.883445 3.215511 3.916856 2.755304 5.009617 4.154649 6.432567 2.187592 1.102952 3.292292 3.908164 4.753821 5.186242 7.142143 6.891752 6.593068 0.000000 3.806739 5.065915 2.550949 4.507572 3.405137 5.912493 4.709563 7.216878 2.127830 1.099826 4.351874 5.265999 5.941267 6.078300 8.078159 7.441291 7.354626 1.803458 0.000000 2.813434 4.916033 3.119853 2.910581 2.857297 5.151798 4.241966 6.591515 2.173724 1.105320 2.836521 3.740934 5.210874 5.018569 7.313888 6.815536 6.980036 1.788389 1.790865 0.000000 2.392393 5.899749 5.898785 3.343772 3.858944 4.311382 4.670492 5.730688 4.667475 4.304953 2.170914 1.099401 3.696430 4.004581 5.867877 6.431145 6.250164 3.728277 5.333242 4.065058 0.000000 3.148263 6.545645 6.138289 2.821167 4.412357 5.241908 5.388813 6.703442 4.931180 4.304682 2.143240 1.103847 4.945260 4.657629 6.899824 7.179007 7.378455 4.025362 5.241764 3.631273 1.800811 0.000000 3.140510 6.142845 6.528291 2.828844 4.404380 4.308634 4.932768 5.591696 5.372274 5.223039 2.143211 1.103944 4.005256 3.581016 5.563245 6.113883 6.374665 4.969533 6.282433 4.707804 1.800449 1.778209 0.000000 C7H11NO4 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 0 162.07919999999996 AuxInfo=1/0/N:8,10,12,6,9,11,7,5,3,4,2,1/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:23OO1O1O1NCC3CC3CC3CHHHHHHHHHHH/rB:;;;s1;;s2s5s6;s6;s3s5;s9;s1s4;s11;s6;s6;s8;s8;s8;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0088052 0.8329702 0.5138422 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4216 LenP2D= 14479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.73D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -627.729776732845 -626.287427715458 1.442349017387 -627.483913655359 -1.196485939901 -628.172706166595 -0.688792511236 -628.188495948880 -0.015789782285 -628.196129739926 -0.007633791046 -628.196525753799 -0.000396013873 -628.196636559103 -0.000110805303 -628.196661714845 -0.000025155742 -628.196663785833 -0.000002070988 -628.196662965888 0.000000819944 -628.196662364689 0.000000601199 -628.196663249316 -0.000000884627 -628.196663251472 -0.000000002157 -628.196663270045 -0.000000018572 -628.196663271241 -0.000000001197 -628.196663271373 -0.000000000131 -628.196663271390 -0.000000000017 -628.196663271389 0.000000000001 -628.196663271 19 6.253968111917e+02 -2.944071153807e+03 9.536974973239e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015694. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.13D-15 1.39D-09 XBig12= 1.49D+02 5.16D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.13D-15 1.39D-09 XBig12= 8.13D+01 2.40D+00. 69 vectors produced by pass 2 Test12= 6.13D-15 1.39D-09 XBig12= 3.86D-01 8.44D-02. 69 vectors produced by pass 3 Test12= 6.13D-15 1.39D-09 XBig12= 1.23D-04 1.09D-03. 44 vectors produced by pass 4 Test12= 6.13D-15 1.39D-09 XBig12= 1.38D-08 1.45D-05. 3 vectors produced by pass 5 Test12= 6.13D-15 1.39D-09 XBig12= 7.39D-13 8.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 323 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.871 5.290 111.428 3.142 4.099 71.267 168.903 31.240 199.693 10.615 18.658 144.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT755.100S 2018-03-21T10:14:07.000+01:00 -18.86832 -18.80551 -18.76409 -18.76385 -14.10491 -10.06905 -10.03202 -10.02889 -9.94306 -9.92308 -9.91554 -9.89199 -1.06125 -0.99965 -0.97408 -0.96616 -0.82549 -0.72379 -0.71793 -0.69390 -0.62176 -0.58636 -0.55756 -0.47691 -0.46589 -0.46203 -0.45590 -0.43368 -0.42613 -0.41368 -0.40401 -0.38936 -0.38749 -0.37647 -0.36917 -0.36342 -0.35555 -0.34248 -0.32849 -0.32693 -0.31504 -0.30534 -0.27448 -0.24772 -0.24729 -0.20540 -0.08798 -0.07839 -0.03949 -0.02047 0.04837 0.07889 0.08623 0.09193 0.10052 0.10675 0.11457 0.12809 0.13676 0.14686 0.15402 0.16490 0.16912 0.17013 0.18123 0.18546 0.19163 0.20126 0.20973 0.22417 0.22568 0.23058 0.25601 0.26282 0.28167 0.28634 0.29265 0.30714 0.32118 0.32765 0.34672 0.36737 0.38886 0.39150 0.41953 0.43071 0.44469 0.47277 0.48512 0.49842 0.51146 0.55572 0.57942 0.59891 0.61579 0.62872 0.64574 0.70777 0.72161 0.74117 0.76052 0.76839 0.77908 0.80012 0.80823 0.85169 0.85957 0.87652 0.90538 0.91487 0.91804 0.97668 1.02389 1.02991 1.04660 1.07323 1.07879 1.09207 1.09456 1.11690 1.13371 1.15160 1.18865 1.27128 1.33931 1.37156 1.60211 1.63734 1.65049 1.70173 22.33383 22.38236 22.39095 22.56200 22.57535 22.60230 22.64634 31.42775 41.44886 41.49690 41.51871 41.52971 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 O N C C C C C C C H H H H H H H H H H H -0.221588 -0.171651 -0.172669 -0.172971 -0.151824 -0.482206 0.298653 -0.671711 0.264219 -0.773363 0.272487 -0.742922 0.246462 0.245677 0.211635 0.239630 0.230193 0.249475 0.264323 0.254631 0.263711 0.259805 0.260004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.221588 -0.171651 -0.172669 -0.172971 -0.151824 0.009933 0.298653 0.009748 0.264219 -0.004934 0.272487 0.040597 0.00000 -1.39178047e+00 -2.36545515e+00 -1.15642557e+00 1.10870693e+02 5.28969100e+00 1.11427625e+02 3.14182724e+00 4.09897204e+00 7.12669155e+01 -57.0707 -10.9277 -8.1985 -4.0365 0.0005 0.0006 0.0007 34.2554 51.2052 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 -56.9869 34.2058 51.1838 59.1871 83.2230 87.3809 103.7556 157.2938 188.3176 191.7515 271.2342 312.3796 318.7930 345.7277 351.5477 417.6226 518.4365 523.6509 538.4155 564.0205 574.1974 668.6472 724.8248 762.8674 806.8923 847.6214 959.3955 976.7864 999.8860 1025.9864 1033.5317 1038.5465 1080.2654 1082.3047 1131.0203 1140.8043 1217.7584 1251.9796 1329.1033 1377.4966 1385.2848 1399.6040 1442.4344 1449.3814 1450.8579 1455.1565 1466.3579 1468.9733 1479.7191 1619.6591 1674.3189 1709.0325 2984.0694 2999.3462 3001.0995 3009.9761 3041.8177 3091.3991 3097.6018 3099.2337 3107.3090 3135.9976 3138.7480 1.0436 9.4065 5.2100 3.8503 3.2590 2.3320 3.0929 3.9802 1.0241 1.2285 4.2435 6.1997 4.9559 5.0238 3.7150 8.9462 2.6574 4.8628 3.5199 2.9477 3.7688 4.5881 6.1003 7.0085 1.3472 4.7642 3.3189 2.2771 2.1627 2.1354 1.6454 1.6342 1.7853 2.4670 3.2904 3.1331 5.0002 1.1742 1.6848 1.2217 1.2034 1.2063 1.0855 1.0626 1.0578 1.0471 1.0514 1.0385 1.0503 9.7614 10.0030 11.7090 1.0620 1.0375 1.0366 1.0365 1.0970 1.0967 1.1003 1.0974 1.1002 1.1006 1.1011 0.0020 0.0065 0.0080 0.0079 0.0133 0.0105 0.0196 0.0580 0.0214 0.0266 0.1839 0.3564 0.2967 0.3538 0.2705 0.9193 0.4208 0.7856 0.6012 0.5525 0.7321 1.2086 1.8883 2.4031 0.5168 2.0167 1.7999 1.2800 1.2739 1.3244 1.0356 1.0385 1.2275 1.7026 2.4799 2.4024 4.3688 1.0844 1.7535 1.3658 1.3606 1.3923 1.3306 1.3152 1.3119 1.3063 1.3320 1.3204 1.3550 15.0872 16.5217 20.1498 5.5720 5.4989 5.5006 5.5328 5.9801 6.1751 6.2205 6.2106 6.2589 6.3771 6.3915 0.7791 0.3050 3.9974 3.9676 0.5032 0.2411 2.0081 1.2782 0.2140 1.3814 0.4951 2.3886 9.8169 11.9688 10.6316 0.0065 1.8977 14.4347 9.8993 3.0613 25.5788 0.7020 7.0099 108.6580 18.0337 7.6504 34.8790 25.5235 0.5703 20.7329 5.3965 3.0937 12.3769 23.4876 182.0206 153.4446 506.0559 2.2936 55.0326 45.4387 50.5761 20.1896 13.1890 29.6134 11.9329 14.9360 25.2977 12.2197 13.5187 23.1610 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