Gaussian 09 GINC-KIMIK2079 CBGUSER 000277853 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.1072999999999 0 1 AuxInfo=1/0/N:15,12,10,11,8,9,14,7,13,5,6,2,3,4,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:23OO1O1O1N2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s8;s9;s10s11;s1s2s7;s5s6;s14;s8;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13104.inp" -scrdir="/scratch/" chk=000277853.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 000277853 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 R23 1 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 14 15 15 15 5 13 13 6 6 14 14 8 9 13 10 16 11 17 12 18 12 19 20 15 21 22 23 1.3863 1.4411 1.1921 1.2106 1.2107 1.2955 1.5261 1.4049 1.4025 1.4815 1.3961 1.0929 1.3971 1.092 1.3999 1.0901 1.3991 1.0897 1.0909 1.4844 1.1036 1.1029 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 3 3 4 8 8 9 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 2 5 5 6 14 14 14 21 21 22 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 14 4 14 14 9 13 13 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 2 7 7 6 15 15 21 22 23 22 23 23 112.4283 113.5159 127.5289 116.2824 116.1146 120.5255 117.9343 121.531 119.505 119.9581 120.5361 119.5513 119.9377 120.5107 120.0763 119.8779 120.0455 120.054 119.9077 120.0382 120.2873 119.8301 119.8824 123.4758 105.2208 131.2728 114.5629 131.9973 113.4397 111.9048 111.8868 111.0381 107.7106 106.8716 107.1605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 1 1 3 3 4 4 9 9 13 13 8 8 13 13 8 8 9 9 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 19 5 5 5 6 6 6 1 1 1 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 5 13 13 14 14 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 14 2 7 6 15 5 15 5 15 10 16 10 16 11 17 11 17 1 2 1 2 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 21 22 23 21 22 23 -171.6382 7.8525 -173.9592 -178.655 1.2647 87.8124 -92.1225 -95.0795 84.9856 -0.2633 179.4081 -179.1777 0.4937 0.1565 -179.6597 179.0313 -0.785 -149.3644 28.6249 31.7328 -150.2779 0.1761 179.9919 -179.4933 0.3225 0.0374 -179.8406 179.8525 -0.0255 0.0158 179.8877 -179.7996 0.0723 -0.1237 -179.9955 179.7541 -0.1177 123.0364 -115.974 3.7084 -57.0433 63.9463 -176.3712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 138 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= 5671 NPrTT= 29742 LenC2= 4981 LenP2D= 16788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.87D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00031508 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.74379 2.77158 2.33442 2.41653 2.44320 2.47205 2.87192 2.68618 2.68475 2.80811 2.66183 2.06912 2.66455 2.06530 2.67518 2.06900 2.67423 2.06933 2.07023 2.82880 2.08546 2.08555 2.07811 1.94993 1.91716 2.18769 2.09209 2.00341 2.09253 2.04199 2.14866 2.09450 2.07329 2.11539 2.09078 2.09141 2.10099 2.09486 2.09206 2.09627 2.09793 2.09130 2.09396 2.09577 2.09377 2.09365 2.15063 1.90615 2.22640 1.96471 2.29579 2.02269 1.92800 1.92823 1.91473 1.86126 1.91543 1.91558 3.13510 -0.01089 3.13248 3.13977 -0.00156 0.00650 -3.13532 -3.13503 0.00634 0.00043 -3.14102 3.14055 -0.00091 0.00034 3.14086 -3.13968 0.00084 3.13203 -0.00768 -0.01109 3.13238 -0.00067 3.14148 3.14079 -0.00026 -0.00089 3.14117 -3.14140 0.00066 0.00012 -3.14126 3.14116 -0.00021 0.00066 -3.14115 -3.14140 -0.00002 2.10758 -2.12039 -0.00624 -1.03374 1.02148 3.13563 0.00007 0.00009 0.00009 0.00009 0.00004 0.00000 0.00008 0.00000 0.00004 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00004 0.00000 0.00002 0.00001 0.00000 -0.00008 0.00006 0.00001 0.00004 0.00008 0.00013 -0.00007 0.00001 0.00007 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00004 0.00005 -0.00009 -0.00002 -0.00009 0.00009 0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00002 -0.00008 -0.00007 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00003 -0.00002 -0.00002 0.00012 -0.00012 0.00001 -0.00001 -0.00008 -0.00009 -0.00002 0.00000 -0.00001 -0.00008 -0.00005 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00013 0.00006 0.00002 0.00001 0.00010 -0.00006 0.00004 -0.00009 0.00005 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00011 0.00003 0.00007 0.00006 -0.00003 -0.00003 0.00011 -0.00011 -0.00003 0.00010 -0.00014 0.00008 0.00073 0.00003 -0.00007 0.00001 -0.00016 -0.00026 -0.00011 0.00011 0.00026 -0.00005 -0.00001 0.00000 0.00004 -0.00007 0.00006 -0.00012 0.00001 -0.00027 -0.00038 -0.00022 -0.00033 0.00009 0.00004 0.00005 0.00000 0.00016 0.00007 0.00002 -0.00006 0.00000 -0.00006 0.00005 -0.00001 -0.00012 -0.00006 -0.00004 0.00002 0.00002 0.00015 0.00015 -0.00016 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00012 0.00001 -0.00001 -0.00008 -0.00009 -0.00002 0.00000 -0.00001 -0.00008 -0.00005 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00013 0.00006 0.00002 0.00001 0.00010 -0.00006 0.00004 -0.00009 0.00005 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00011 0.00003 0.00007 0.00006 -0.00003 -0.00003 0.00011 -0.00011 -0.00003 0.00010 -0.00014 0.00008 0.00073 0.00003 -0.00007 0.00001 -0.00016 -0.00026 -0.00011 0.00011 0.00026 -0.00005 -0.00001 0.00000 0.00004 -0.00007 0.00006 -0.00012 0.00001 -0.00027 -0.00038 -0.00022 -0.00033 0.00009 0.00004 0.00005 0.00000 0.00016 0.00007 0.00002 -0.00006 0.00000 -0.00006 0.00005 -0.00001 -0.00012 -0.00006 -0.00004 0.00002 0.00002 0.00015 0.00015 -0.00016 -0.00003 -0.00003 2.74391 2.77147 2.33444 2.41651 2.44311 2.47196 2.87190 2.68618 2.68474 2.80803 2.66178 2.06913 2.66452 2.06533 2.67518 2.06900 2.67421 2.06932 2.07023 2.82867 2.08552 2.08556 2.07812 1.95003 1.91710 2.18772 2.09200 2.00346 2.09255 2.04202 2.14862 2.09449 2.07328 2.11541 2.09077 2.09139 2.10102 2.09485 2.09205 2.09628 2.09792 2.09129 2.09397 2.09578 2.09376 2.09364 2.15053 1.90618 2.22648 1.96477 2.29576 2.02266 1.92812 1.92812 1.91470 1.86136 1.91529 1.91565 3.13583 -0.01086 3.13241 3.13978 -0.00172 0.00624 -3.13543 -3.13492 0.00659 0.00038 -3.14104 3.14055 -0.00087 0.00027 3.14092 -3.13980 0.00085 3.13177 -0.00806 -0.01130 3.13206 -0.00058 3.14151 3.14083 -0.00026 -0.00073 3.14124 -3.14137 0.00060 0.00012 -3.14132 3.14121 -0.00022 0.00054 -3.14121 -3.14144 0.00000 2.10760 -2.12024 -0.00609 -1.03390 1.02145 3.13560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000038 0.001120 0.000315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.946306e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 14 15 15 15 5 13 13 6 6 14 14 8 9 13 10 16 11 17 12 18 12 19 20 15 21 22 23 1.4519 1.4667 1.2353 1.2788 1.2929 1.3081 1.5198 1.4215 1.4207 1.486 1.4086 1.0949 1.41 1.0929 1.4156 1.0949 1.4151 1.095 1.0955 1.4969 1.1036 1.1036 1.0997 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 5 1 3 3 4 8 8 9 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 2 5 5 6 14 14 14 21 21 22 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 13 14 4 14 14 9 13 13 10 16 16 11 17 17 12 18 18 12 19 19 11 20 20 2 7 7 6 15 15 21 22 23 22 23 23 111.7227 109.845 125.3453 119.8678 114.7869 119.8934 116.9976 123.109 120.0061 118.7908 121.2031 119.793 119.829 120.378 120.0264 119.8664 120.1071 120.2024 119.8225 119.9751 120.0787 119.964 119.9573 123.2223 109.2142 127.5635 112.5697 131.5389 115.8914 110.4665 110.4795 109.7059 106.6422 109.7462 109.7544 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 13 5 5 1 1 3 3 4 4 9 9 13 13 8 8 13 13 8 8 9 9 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 19 5 5 5 6 6 1 1 1 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 5 13 13 14 14 14 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 14 2 7 6 15 5 15 5 15 10 16 10 16 11 17 11 17 1 2 1 2 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 21 22 23 21 22 179.6281 -0.624 179.4779 179.8954 -0.0891 0.3723 -179.6406 -179.6241 0.363 0.0249 -179.9673 179.9402 -0.052 0.0197 179.9578 -179.8902 0.0479 179.4524 -0.4401 -0.6353 179.4722 -0.0382 179.9933 179.9538 -0.0147 -0.051 179.9757 -179.9887 0.038 0.007 -179.9807 179.9754 -0.0123 0.0379 -179.9744 -179.9889 -0.0012 120.7552 -121.4891 -0.3577 -59.2289 58.5268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1072999999999 AuxInfo=1/0/N:15,12,10,11,8,9,14,7,13,5,6,2,3,4,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:23OO1O1O1N2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s8;s9;s10s11;s1s2s7;s5s6;s14;s8;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322283 0.000000 4.270788 5.408949 0.000000 4.320318 5.306863 2.171900 0.000000 1.386259 2.647684 3.038478 3.089358 0.000000 3.638022 4.840385 1.210613 1.210723 2.377163 0.000000 2.322175 2.438381 6.504318 6.564244 3.590707 5.936809 0.000000 3.575498 2.992013 7.749312 7.613556 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13250 0.85907 0.96147 0.93056 0.92412 1.19727 1.26667 0.17388 0.37485 0.47085 1.13249 0.85914 0.98178 0.83105 1.29513 1.09732 1.00919 0.39014 0.19986 0.33587 1.13264 0.85886 0.98997 0.89379 1.29080 1.07322 0.97475 0.38456 0.34799 0.19471 1.13264 0.85887 0.98968 0.89504 1.24838 1.01649 1.07414 0.35806 0.30744 0.26247 1.16003 0.82994 0.92410 0.76622 0.78414 1.11876 0.92217 -0.09284 0.19982 0.25778 1.15953 0.83063 0.90815 0.53838 1.02646 0.98353 0.96721 0.18777 0.24513 0.08058 1.17429 0.81394 0.75638 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0.6701 -5.5107 -7.5995 17.6380 -4972.2161 -680.3305 -234.3542 -5.0766 7.0412 36.9758 27.5469 49.6058 -3.1673 -826.4824 -936.6519 -149.8926 -5.4007 13.2328 5.5537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1072999999999 AuxInfo=1/0/N:15,12,10,11,8,9,14,7,13,5,6,2,3,4,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:23OO1O1O1N2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s8;s9;s10s11;s1s2s7;s5s6;s14;s8;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379588 0.000000 4.109087 4.716907 0.000000 4.632727 6.139851 2.284662 0.000000 1.451949 2.699389 2.660515 3.499433 0.000000 3.654168 4.905295 1.278770 1.292884 2.355203 0.000000 2.407021 2.443847 6.316574 7.039735 3.713367 6.030779 0.000000 3.723320 2.898660 7.366913 8.323188 4.887917 7.241783 1.421467 0.000000 2.751654 3.714370 6.859989 7.131587 4.203170 6.316635 1.420709 2.460073 0.000000 4.857264 4.306195 8.692791 9.489590 6.140985 8.474834 2.450975 1.408579 2.833974 0.000000 4.161587 4.890741 8.269486 8.467714 5.613181 7.702308 2.448927 2.829756 1.410019 2.452505 0.000000 5.033277 5.129603 9.091501 9.555194 6.445166 8.677325 2.827836 2.446179 2.449152 1.415646 1.415140 0.000000 1.466658 1.235324 4.909586 5.887446 2.415693 4.770789 1.485987 2.479209 2.555962 3.783343 3.833443 4.312383 0.000000 2.260309 3.997598 2.424985 2.372494 1.308150 1.519755 4.667305 5.962569 4.826477 7.117140 6.199792 7.219454 3.559705 0.000000 2.804459 5.021337 3.731940 2.720963 2.559134 2.556811 5.004293 6.407668 4.722751 7.360213 5.956344 7.169716 4.269651 1.496935 0.000000 4.079851 2.563232 7.263080 8.498787 5.000321 7.329660 2.172239 1.094933 3.443923 2.186555 3.924492 3.446758 2.648567 6.200376 6.871909 0.000000 2.378509 4.026785 6.347481 6.323295 3.766419 5.641460 2.181180 3.449372 1.092912 3.926875 2.177432 3.441604 2.791834 4.122643 3.779073 4.342478 0.000000 5.838951 4.969194 9.534215 10.464846 7.054884 9.406142 3.443055 2.172283 3.928842 1.094869 3.444890 2.181228 4.650923 8.095562 8.413947 2.521091 5.021743 0.000000 4.793998 5.851671 8.843120 8.775191 6.228257 8.145147 3.441447 3.924791 2.173246 3.444232 1.095040 2.179496 4.724477 6.625558 6.137033 5.019529 2.507296 4.349054 0.000000 6.099161 6.204259 10.174235 10.571909 7.522437 9.729839 3.923357 3.437934 3.440379 2.180230 2.179702 1.095521 5.407763 8.256332 8.118447 4.353893 4.345643 2.512017 2.509301 0.000000 3.570762 5.732913 4.033525 2.671887 3.259935 2.824214 5.708348 7.105496 5.361380 8.023620 6.534696 7.778801 5.004715 2.148014 1.103578 7.581459 4.389654 9.080455 6.636091 8.695885 0.000000 3.579079 5.731454 4.026785 2.667364 3.263529 2.819179 5.720372 7.112625 5.385103 8.034842 6.560412 7.797950 5.010151 2.148211 1.103624 7.582273 4.422001 9.088811 6.668318 8.716598 1.770166 0.000000 2.376056 4.748429 4.549662 3.809133 2.735795 3.489948 4.239896 5.661183 3.752872 6.488389 4.918119 6.179406 3.790365 2.135479 1.099687 6.256699 2.749015 7.564985 5.048004 7.092656 1.802007 1.802134 0.000000 1.7400220 0.2441302 0.2143843 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 5671 NPrTT= 29742 LenC2= 4950 LenP2D= 16660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.05D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -756.677283971201 -756.516892547429 0.160391423772 -756.948430675860 -0.431538128431 -756.991347318665 -0.042916642805 -757.050011646557 -0.058664327892 -757.059989785985 -0.009978139429 -757.062369847542 -0.002380061556 -757.063342865297 -0.000973017756 -757.063448899299 -0.000106034001 -757.063460387827 -0.000011488528 -757.063498506566 -0.000038118739 -757.063498324100 0.000000182466 -757.063498696801 -0.000000372701 -757.063498689192 0.000000007609 -757.063498722471 -0.000000033279 -757.063498724175 -0.000000001704 -757.063498724733 -0.000000000558 -757.063498724752 -0.000000000019 -757.063498724764 -0.000000000012 -757.063498725 19 7.547803626502e+02 -3.601765559751e+03 1.174557252626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95159637e+00 1.84616461e+00 -6.69693783e-01 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.015248905 0.022363184 -0.007547596 -0.012215214 -0.067103731 0.009414240 -0.036350559 0.021108544 0.092335202 -0.047963989 -0.042235811 -0.078836209 -0.039366122 -0.017108452 0.009091476 0.081514066 0.016447398 -0.011261408 -0.004770402 -0.010967756 0.000759729 0.000379742 -0.009947994 -0.000791206 -0.006953089 0.008941254 0.002737721 0.008028857 -0.006648539 -0.004177986 0.000263871 0.009522896 0.003446214 0.011168432 0.004790319 -0.001311908 0.020338413 0.058771408 -0.009190685 0.004499715 0.002558977 -0.001289365 0.007873106 0.012131730 -0.007042182 -0.001219693 -0.001370794 0.000078735 -0.000503533 0.000259904 0.000339720 0.002545211 -0.001691424 -0.001370411 0.000587447 0.003377896 0.001213247 0.002907031 0.001298118 -0.000246187 -0.002814782 -0.001691531 0.000150821 -0.002555971 -0.000020048 0.001943134 -0.000641444 -0.002785549 0.001554902 0.092335202 0.024124204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -757.089995173343 -757.089995312844 -0.000000139501 -757.090012135819 -0.000016822975 -757.090003110099 0.000009025719 -757.090012000927 -0.000008890828 -757.090012509987 -0.000000509060 -757.090012552610 -0.000000042623 -757.090012558900 -0.000000006290 -757.090012559135 -0.000000000236 -757.090012559200 -0.000000000065 -757.090012559191 0.000000000009 -757.090012559 11 7.537673740094e+02 -3.572933971078e+03 1.160939617575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 402653184 MDV= 306479338 LenX= 306479338 LenY= 306451341 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.862864 -18.815363 -18.815220 -18.790908 -14.223923 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13260 0.85900 0.96745 0.93995 0.90702 1.16963 1.26722 0.20697 0.37984 0.48325 1.13257 0.85908 0.98432 0.85074 1.29881 1.06505 1.00295 0.41380 0.20916 0.35233 1.13280 0.85875 0.99786 0.92950 1.36512 0.88972 1.02077 0.43240 0.18010 0.34796 1.13278 0.85880 0.99303 0.93360 1.12978 1.11672 1.03412 0.31817 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0.50004 0.22860 0.50433 0.24396 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 N C C C C C C C C C H H H H H H H H -0.312922 -0.168793 -0.154980 -0.202385 0.118389 0.077049 0.221489 -0.332231 -0.315775 -0.212378 -0.214022 -0.215482 0.178599 0.203533 -0.709408 0.272507 0.255652 0.240918 0.236707 0.239102 0.271358 0.271362 0.251711 0.00000 2.39051127e+00 1.94356603e+00 -1.99803908e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0761 4.9401 -0.5079 7.8473 -90.2260 -85.3016 -86.0355 -7.1496 0.3844 -0.4043 -3.0383 1.8861 1.1522 -7.1496 0.3844 -0.4043 223.3695 18.2389 12.2218 23.1361 11.8866 3.8049 -21.8391 -4.7322 0.3232 -5.1570 -5402.8848 -787.1227 -100.5632 38.2845 -22.8941 19.7723 37.4081 -4.5282 41.5705 -949.1125 -893.8160 -150.2464 4.4689 -4.9859 3.7412 0 -757.0900126 4.472E-9 4.355E-5 -2.2589004,1.402257,0.8566434,-5.3155356,0.2857596,-0.3006043 C01 [X(C9H8N2O4)] 2.3905113 1.943566 -0.1998039 @ -0.000001606 -0.000019392 -0.000062150 -0.000010718 -0.000092210 0.000010654 -0.000045782 -0.000090764 0.000012375 -0.000067872 -0.000018179 -0.000009524 -0.000056527 0.000072153 0.000018975 0.000019171 0.000129570 -0.000027160 0.000013686 -0.000062209 -0.000002664 -0.000010057 0.000007341 0.000032282 -0.000041656 0.000031369 -0.000039103 0.000006837 -0.000030418 -0.000019906 0.000016622 0.000030191 0.000046811 0.000013821 0.000024820 -0.000029995 0.000113773 0.000100774 0.000039754 0.000048640 0.000014603 0.000060611 0.000061609 -0.000114720 0.000002650 0.000001314 -0.000016337 0.000000702 -0.000003391 -0.000003768 -0.000015603 0.000001208 0.000000324 0.000010463 -0.000001637 0.000007007 -0.000007855 0.000003661 0.000006627 -0.000002160 -0.000051728 0.000003507 -0.000044639 -0.000033804 -0.000034918 0.000006763 0.000024438 0.000054629 0.000018722 200.1072999999999 AuxInfo=1/0/N:15,12,10,11,8,9,14,7,13,5,6,2,3,4,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:23OO1O1O1N2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s8;s9;s10s11;s1s2s7;s5s6;s14;s8;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000277853 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.1072999999999 0 1 AuxInfo=1/0/N:15,12,10,11,8,9,14,7,13,5,6,2,3,4,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:23OO1O1O1N2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s8;s9;s10s11;s1s2s7;s5s6;s14;s8;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12951.inp" -scrdir="/scratch/" chk=000277853-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277853 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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| 0.000154 0.000047 0.048835 0.011943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.362800e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.1369567725 166 392 166 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 200.1072999999999 AuxInfo=1/0/N:15,12,10,11,8,9,14,7,13,5,6,2,3,4,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:23OO1O1O1N2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s8;s9;s10s11;s1s2s7;s5s6;s14;s8;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379588 0.000000 4.109088 4.716908 0.000000 4.632727 6.139851 2.284663 0.000000 1.451949 2.699389 2.660516 3.499433 0.000000 3.654167 4.905295 1.278771 1.292884 2.355203 0.000000 2.407021 2.443846 6.316574 7.039734 3.713367 6.030778 0.000000 3.723320 2.898660 7.366914 8.323188 4.887917 7.241783 1.421468 0.000000 2.751654 3.714369 6.859989 7.131586 4.203169 6.316635 1.420709 2.460074 0.000000 4.857264 4.306195 8.692791 9.489590 6.140985 8.474834 2.450976 1.408579 2.833975 0.000000 4.161587 4.890741 8.269487 8.467714 5.613181 7.702308 2.448927 2.829757 1.410019 2.452505 0.000000 5.033277 5.129602 9.091502 9.555194 6.445166 8.677325 2.827837 2.446179 2.449153 1.415646 1.415140 0.000000 1.466659 1.235323 4.909587 5.887447 2.415693 4.770789 1.485987 2.479210 2.555962 3.783342 3.833444 4.312383 0.000000 2.260309 3.997598 2.424986 2.372494 1.308149 1.519755 4.667304 5.962569 4.826476 7.117139 6.199793 7.219454 3.559705 0.000000 2.804459 5.021337 3.731940 2.720962 2.559133 2.556810 5.004292 6.407669 4.722750 7.360213 5.956345 7.169716 4.269651 1.496935 0.000000 4.079851 2.563231 7.263080 8.498787 5.000321 7.329659 2.172240 1.094933 3.443923 2.186555 3.924493 3.446758 2.648567 6.200376 6.871909 0.000000 2.378509 4.026785 6.347482 6.323295 3.766419 5.641459 2.181180 3.449373 1.092912 3.926875 2.177433 3.441605 2.791834 4.122643 3.779073 4.342478 0.000000 5.838951 4.969193 9.534215 10.464846 7.054884 9.406142 3.443055 2.172282 3.928842 1.094868 3.444890 2.181227 4.650922 8.095561 8.413946 2.521091 5.021743 0.000000 4.793998 5.851670 8.843120 8.775191 6.228257 8.145146 3.441447 3.924791 2.173246 3.444233 1.095040 2.179496 4.724477 6.625558 6.137033 5.019530 2.507296 4.349054 0.000000 6.099162 6.204258 10.174235 10.571910 7.522437 9.729839 3.923357 3.437934 3.440379 2.180230 2.179702 1.095521 5.407763 8.256332 8.118447 4.353894 4.345643 2.512017 2.509301 0.000000 3.570762 5.732913 4.033525 2.671887 3.259935 2.824214 5.708347 7.105497 5.361380 8.023620 6.534696 7.778801 5.004715 2.148014 1.103578 7.581458 4.389654 9.080454 6.636090 8.695885 0.000000 3.579079 5.731454 4.026785 2.667363 3.263528 2.819178 5.720371 7.112625 5.385102 8.034842 6.560413 7.797950 5.010151 2.148211 1.103623 7.582273 4.422001 9.088811 6.668318 8.716598 1.770166 0.000000 2.376057 4.748429 4.549663 3.809133 2.735795 3.489948 4.239896 5.661184 3.752872 6.488390 4.918120 6.179407 3.790366 2.135479 1.099687 6.256699 2.749015 7.564985 5.048004 7.092656 1.802006 1.802134 0.000000 C9H8N2O4 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 0 200.1072999999999 AuxInfo=1/0/N:15,12,10,11,8,9,14,7,13,5,6,2,3,4,1/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1,14.1/rA:23OO1O1O1N2NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s3s4;;s7;s7;s8;s9;s10s11;s1s2s7;s5s6;s14;s8;s9;s10;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7400221 0.2441302 0.2143843 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= 5671 NPrTT= 29742 LenC2= 4950 LenP2D= 16660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.05D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 159 159 159 159 159 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -756.668072619377 -755.896121730270 0.771950889107 -756.488002058122 -0.591880327852 -756.904295545885 -0.416293487763 -756.994970224187 -0.090674678302 -756.984188376413 0.010781847774 -757.074738633908 -0.090550257494 -757.087879910264 -0.013141276356 -757.089624253141 -0.001744342877 -757.089919782785 -0.000295529644 -757.089959228933 -0.000039446147 -757.089964547437 -0.000005318504 -757.090002836053 -0.000038288617 -757.090002581149 0.000000254904 -757.090002998687 -0.000000417538 -757.090002969097 0.000000029591 -757.090003042348 -0.000000073251 -757.090003061321 -0.000000018973 -757.090003062173 -0.000000000852 -757.090003062189 -0.000000000016 -757.090003062192 -0.000000000004 -757.090003062 21 7.537674371017e+02 -3.572934164338e+03 1.160939767402e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406238. 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= 13861 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= 8.40D-15 1.39D-09 XBig12= 5.30D+02 1.05D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.40D-15 1.39D-09 XBig12= 4.67D+02 5.36D+00. 69 vectors produced by pass 2 Test12= 8.40D-15 1.39D-09 XBig12= 1.20D+00 1.21D-01. 69 vectors produced by pass 3 Test12= 8.40D-15 1.39D-09 XBig12= 8.08D-04 3.76D-03. 60 vectors produced by pass 4 Test12= 8.40D-15 1.39D-09 XBig12= 2.05D-07 6.94D-05. 17 vectors produced by pass 5 Test12= 8.40D-15 1.39D-09 XBig12= 2.61D-11 9.31D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.39D-09 XBig12= 3.81D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.406 -4.834 139.397 0.048 -0.190 53.497 392.046 -30.312 366.422 0.034 -0.341 79.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT919.200S 2018-03-26T01:45:56.000+02:00 -18.86286 -18.81536 -18.81522 -18.79091 -14.22392 -14.10273 -10.05519 -10.02447 -9.95378 -9.94105 -9.93988 -9.93791 -9.93650 -9.93592 -9.93544 -1.12632 -1.05326 -0.98668 -0.97166 -0.86545 -0.80936 -0.73458 -0.71234 -0.70546 -0.67572 -0.61275 -0.57821 -0.54934 -0.51180 -0.49571 -0.48831 -0.47923 -0.46712 -0.45273 -0.43432 -0.43351 -0.43012 -0.41456 -0.40675 -0.40417 -0.39842 -0.38144 -0.36502 -0.34304 -0.34262 -0.33013 -0.28252 -0.27906 -0.27564 -0.26968 -0.25872 -0.25670 -0.25648 -0.24878 -0.15634 -0.11102 -0.06694 -0.06278 -0.03282 -0.01892 0.05174 0.06976 0.08239 0.08845 0.09300 0.10644 0.11397 0.11795 0.13245 0.13945 0.14953 0.15132 0.16864 0.17668 0.18707 0.20454 0.20797 0.22156 0.22999 0.24279 0.24341 0.25793 0.26753 0.27401 0.27843 0.29298 0.30304 0.30886 0.31576 0.33534 0.34258 0.35429 0.35704 0.36788 0.37401 0.37931 0.38325 0.40175 0.40561 0.41467 0.44384 0.45293 0.45945 0.46231 0.49394 0.51229 0.51923 0.52459 0.53824 0.56187 0.56931 0.58410 0.59525 0.60241 0.61044 0.63842 0.65578 0.66235 0.67658 0.68728 0.71691 0.72417 0.75659 0.79415 0.79573 0.81407 0.83639 0.85351 0.87061 0.88762 0.91431 0.92972 0.96542 0.98303 1.01661 1.03751 1.03955 1.09925 1.12317 1.14273 1.16952 1.20548 1.24897 1.26141 1.32778 1.34005 1.46082 1.57148 1.64441 1.69580 1.74401 22.23955 22.35985 22.45320 22.52445 22.55280 22.58847 22.62678 22.65113 22.74446 31.26479 31.42121 41.43036 41.46966 41.51501 41.53458 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 N C C C C C C C C C H H H H H H H H -0.312933 -0.168797 -0.154992 -0.202385 0.118380 0.077056 0.221621 -0.332192 -0.315955 -0.212420 -0.214081 -0.215435 0.178598 0.203525 -0.709422 0.272514 0.255707 0.240939 0.236732 0.239079 0.271366 0.271371 0.251725 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N N C C C C C C C C C -0.312933 -0.168797 -0.154992 -0.202385 0.118380 0.077056 0.221621 -0.059678 -0.060247 0.028519 0.022651 0.023644 0.178598 0.203525 0.085039 0.00000 2.35490426e+00 1.99651621e+00 1.55946549e-02 2.25405575e+02 -4.83360169e+00 1.39397496e+02 4.76847015e-02 -1.89698986e-01 5.34973723e+01 -14.8920 -10.0413 -0.0009 -0.0007 0.0006 2.8293 3.8772 6.4383 37.0224 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 -11.5934 -7.0581 37.0121 64.2881 77.1060 91.6770 157.7018 160.4506 230.2951 266.0454 291.1701 326.7833 400.2985 402.3282 434.3496 441.7043 468.1863 520.2741 612.0940 626.7632 667.8075 674.7816 675.4653 696.3465 749.7398 793.5547 839.9967 861.6297 877.4188 913.3521 953.5097 990.2420 993.9982 994.9504 1011.4687 1027.8438 1037.4744 1088.5512 1152.7702 1177.1988 1180.4297 1187.4411 1222.0136 1318.4695 1388.3879 1391.0399 1402.5544 1438.9283 1443.3333 1449.2785 1477.6096 1586.8683 1597.5963 1610.4105 1698.8426 3010.5385 3093.0380 3136.0375 3137.4496 3148.2202 3159.1756 3171.3119 3182.9034 4.6467 4.7644 5.7544 6.3837 1.1499 8.0756 8.1097 5.3375 4.9095 9.8636 10.7940 4.1887 2.7998 8.0467 3.7618 4.2555 8.4115 8.1995 6.4509 7.0583 5.7976 6.9123 6.4553 1.6408 12.6251 2.0738 5.8771 1.2478 7.2279 8.5644 1.4188 5.6183 2.7257 1.3907 1.3392 2.0973 1.5280 1.5629 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