Gaussian 09 GINC-KIMIK2026 CBGUSER 000247649 EM64L-G09RevD.01 25-Jan-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 196.11859999999996 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,6,7,10,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,9.3,10.3,13.1,14.1/rA:27OO1O1NNCCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s2s4s6;s3s4s7;s8;s9s12;s5;s5;s6;s7;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22482.inp" -scrdir="/scratch/" chk=000247649.chk nprocshared=4 mem=7GB #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 000247649 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 12 12 13 14 14 14 15 15 15 8 9 10 11 5 10 11 14 15 7 8 10 16 9 11 17 12 18 13 19 13 20 21 22 23 24 25 26 27 1.4736 1.4731 1.1985 1.2059 1.4169 1.4424 1.4348 1.4985 1.4983 1.5658 1.5661 1.5299 1.1065 1.5665 1.5235 1.1065 1.5339 1.0911 1.5338 1.0908 1.3445 1.0714 1.0714 1.1033 1.1017 1.102 1.1024 1.1021 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 5 5 10 4 4 14 7 7 7 8 8 10 6 6 6 9 9 11 1 1 1 6 6 12 1 1 1 7 7 13 2 2 4 3 3 4 8 8 13 9 9 12 5 5 5 22 22 23 5 5 5 25 25 26 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 10 11 11 14 15 15 8 10 16 10 16 16 9 11 17 11 17 17 6 12 18 12 18 18 7 13 19 13 19 19 4 6 6 4 7 7 13 20 20 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 97.0622 119.3726 126.5871 113.791 110.3333 110.0827 110.6538 101.806 106.4898 113.5654 112.2976 112.2396 110.1099 101.8536 105.6183 113.6803 112.5242 112.2292 110.5268 100.4797 100.246 108.8717 106.3078 117.8287 119.947 100.4169 100.2737 108.9165 106.322 117.8101 119.9399 126.4621 127.0841 106.4399 124.5968 127.8929 107.4908 106.3509 122.8582 130.7909 106.3443 122.8683 130.7873 109.4201 114.8731 107.8384 108.4265 107.2025 108.8177 114.8364 109.4366 107.7737 108.5922 108.7047 107.2362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 9 9 9 8 8 8 10 10 11 11 5 5 11 11 5 5 10 10 4 4 4 15 15 15 4 4 4 14 14 14 8 8 8 10 10 10 16 16 16 7 7 7 10 10 10 16 16 16 7 7 8 8 16 16 6 6 6 11 11 11 17 17 17 6 6 9 9 17 17 1 1 6 6 18 18 1 1 7 7 19 19 8 8 20 20 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 9 9 9 5 5 5 5 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 6 12 18 7 13 19 14 15 14 15 2 6 2 6 3 7 3 7 22 23 24 22 23 24 25 26 27 25 26 27 9 11 17 9 11 17 9 11 17 1 12 18 1 12 18 1 12 18 2 4 2 4 2 4 1 13 19 1 13 19 1 13 19 3 4 3 4 3 4 13 20 13 20 13 20 12 21 12 21 12 21 9 21 9 21 58.4289 -50.4533 -177.1725 -58.4422 50.446 177.194 -111.9412 125.6473 61.9466 -60.4649 -2.4769 178.8064 -177.1157 4.1675 3.0191 -178.4794 177.199 -4.2994 56.8255 -65.3742 173.1132 178.9008 56.7011 -64.8114 64.4211 -57.9824 -174.2834 -57.801 179.7955 63.4945 -0.0718 117.6449 -121.012 -117.8544 -0.1377 121.2054 120.7926 -121.4907 -0.1476 -35.1393 68.9003 -153.1474 78.3845 -177.5759 -39.6236 -156.924 -52.8844 85.0678 179.0151 -2.2786 68.4046 -112.8891 -57.4532 121.2531 35.268 -68.7832 153.2787 -77.3665 178.5823 40.6441 157.2135 53.1623 -84.7759 -179.0328 2.5302 -68.7392 112.8238 57.6021 -120.8349 32.1661 -147.7356 -72.0433 108.055 151.0787 -28.8229 -32.1319 147.7341 72.0234 -108.1106 -151.1186 28.7474 -0.0293 -179.8806 179.8616 0.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6168 LenP2D= 21325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.89D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00389 0.00446 0.00710 0.00953 0.01020 0.01161 0.01470 0.01497 0.01738 0.01866 0.02788 0.03002 0.03376 0.04227 0.04463 0.04575 0.05062 0.05122 0.05649 0.06757 0.06827 0.06842 0.07418 0.07530 0.07550 0.07923 0.08704 0.12232 0.12699 0.12925 0.14319 0.15319 0.15901 0.16000 0.16000 0.16014 0.16029 0.16058 0.16852 0.18898 0.19302 0.19987 0.22262 0.22794 0.24776 0.24980 0.25344 0.25937 0.26231 0.27688 0.28650 0.29672 0.30041 0.30421 0.30964 0.32587 0.32965 0.32980 0.33316 0.33430 0.33438 0.33464 0.33483 0.33581 0.34658 0.34709 0.35063 0.37054 0.37375 0.38112 0.40884 0.50303 0.74577 1.03879 RFO step: Lambda=-4.84929933D-06. 1 2 3 0.00226364 0.00000405 0.00000000 0.00000347 0.00000150 0.00000150 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.83075 2.82968 2.35516 2.36930 2.68044 2.70101 2.68771 2.80465 2.80166 2.95062 2.99637 2.89546 2.08030 2.99699 2.88971 2.08033 2.89586 2.07110 2.89546 2.07126 2.57430 2.06129 2.06131 2.08292 2.09841 2.08568 2.09807 2.08399 2.08578 1.65598 2.12031 2.18052 1.98002 1.96227 1.96851 2.02262 1.77478 1.84789 2.01500 1.94507 1.95461 1.92039 1.77635 1.83780 2.01669 1.94618 1.95657 1.92341 1.74835 1.78151 1.92792 1.85853 2.01868 2.08520 1.74770 1.78212 1.92828 1.85800 2.01932 2.08476 2.19657 2.21325 1.87335 2.17774 2.21958 1.88565 1.85016 2.18284 2.24826 1.84947 2.18344 2.24830 1.90335 1.98013 1.87895 1.90806 1.88796 1.90319 1.98206 1.90478 1.87758 1.90950 1.90324 1.88413 1.04724 -0.86327 -3.09879 -1.04604 0.86388 3.09945 -1.90378 2.05299 1.15930 -1.16710 -0.05344 3.08271 -3.12490 0.01126 0.03994 -3.08072 3.10857 -0.01209 0.92099 -1.21012 2.96550 -3.06248 1.08960 -1.01796 1.19843 -0.93690 -2.97687 -1.09838 3.04948 1.00951 0.00072 2.03303 -2.12360 -2.03346 -0.00115 2.12541 2.12064 -2.13024 -0.00368 -0.64159 1.20750 -2.71332 1.32050 -3.11359 -0.75123 -2.80293 -0.95384 1.40852 3.13042 -0.00566 1.21485 -1.92124 -0.96418 2.18292 0.64054 -1.20883 2.71258 -1.31127 3.12255 0.76078 2.80591 0.95654 -1.40523 -3.11238 0.00764 -1.19973 1.92029 0.98486 -2.17831 0.56379 -2.63952 -1.26141 1.81847 2.69497 -0.50833 -0.56483 2.63930 1.25972 -1.81934 -2.69670 0.50743 0.00042 3.07634 -3.07634 -0.00042 0.00012 -0.00001 0.00078 0.00069 0.00039 0.00002 0.00002 0.00016 0.00010 -0.00010 0.00001 0.00002 -0.00003 -0.00001 0.00005 0.00003 0.00006 0.00003 0.00014 0.00003 0.00006 0.00020 0.00020 -0.00005 0.00006 0.00000 0.00012 -0.00006 -0.00001 -0.00008 0.00005 0.00002 -0.00006 0.00010 -0.00004 -0.00003 -0.00002 -0.00004 0.00004 0.00011 0.00001 -0.00008 0.00003 0.00005 -0.00005 -0.00005 -0.00003 0.00005 0.00000 0.00007 0.00001 0.00004 -0.00001 -0.00008 -0.00001 0.00008 0.00001 -0.00002 -0.00001 -0.00003 -0.00017 0.00011 0.00006 -0.00010 0.00012 -0.00001 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00007 -0.00007 0.00006 0.00005 0.00007 -0.00009 -0.00003 -0.00002 0.00007 0.00003 0.00005 0.00004 -0.00002 0.00003 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00018 -0.00004 0.00017 -0.00005 0.00022 -0.00005 0.00023 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00006 0.00005 0.00002 -0.00002 -0.00003 -0.00006 -0.00001 -0.00004 0.00003 -0.00011 -0.00013 -0.00007 0.00000 -0.00003 0.00004 -0.00002 0.00007 -0.00003 -0.00003 0.00006 -0.00004 -0.00005 0.00004 -0.00006 -0.00011 0.00011 -0.00011 0.00011 -0.00014 0.00008 0.00008 0.00000 0.00007 0.00003 -0.00005 0.00002 0.00002 -0.00005 0.00002 -0.00016 0.00011 -0.00012 0.00015 -0.00016 0.00012 0.00006 -0.00002 0.00002 -0.00005 0.00008 0.00000 0.00002 0.00003 0.00003 0.00004 -0.00003 -0.00002 -0.00007 -0.00007 0.00001 0.00001 0.00030 0.00020 0.00093 0.00111 0.00139 -0.00045 -0.00125 0.00093 0.00081 0.00022 -0.00054 -0.00022 0.00005 -0.00063 -0.00008 0.00011 -0.00028 -0.00002 -0.00009 -0.00004 -0.00010 -0.00001 -0.00001 -0.00021 -0.00013 -0.00007 -0.00014 -0.00022 -0.00004 -0.00029 -0.00031 0.00029 -0.00001 -0.00082 -0.00046 -0.00038 0.00003 -0.00028 0.00033 0.00077 0.00003 -0.00077 -0.00009 -0.00029 0.00036 -0.00046 0.00028 0.00014 0.00031 -0.00008 0.00013 0.00003 0.00013 -0.00043 -0.00028 0.00012 0.00000 0.00050 0.00002 -0.00034 -0.00016 -0.00012 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2.12043 2.18060 1.97979 1.96255 1.96855 2.02276 1.77488 1.84763 2.01514 1.94574 1.95463 1.91981 1.77612 1.83787 2.01677 1.94606 1.95656 1.92360 1.74865 1.78189 1.92864 1.85838 2.01848 2.08444 1.74724 1.78295 1.92883 1.85815 2.01901 2.08417 2.19597 2.21349 1.87365 2.17753 2.21984 1.88575 1.84984 2.18297 2.24824 1.84949 2.18351 2.24818 1.90310 1.97969 1.87853 1.90845 1.88834 1.90355 1.98164 1.90458 1.87725 1.90989 1.90341 1.88453 1.04692 -0.86361 -3.09886 -1.04729 0.86288 3.09858 -1.90357 2.05269 1.15930 -1.16762 -0.04701 3.08199 -3.11828 0.01072 0.04741 -3.08222 3.11586 -0.01377 0.91921 -1.21192 2.96381 -3.06377 1.08829 -1.01917 1.20007 -0.93533 -2.97550 -1.09733 3.05046 1.01029 -0.00173 2.03037 -2.12591 -2.03660 -0.00450 2.12240 2.11835 -2.13273 -0.00583 -0.63992 1.20964 -2.71261 1.32218 -3.11144 -0.75051 -2.80150 -0.95194 1.40899 3.12563 -0.00321 1.20978 -1.91906 -0.96932 2.18503 0.64305 -1.20708 2.71532 -1.30866 3.12439 0.76360 2.80837 0.95823 -1.40255 -3.11852 0.01074 -1.20615 1.92311 0.97847 -2.17546 0.56567 -2.64095 -1.25993 1.81663 2.69763 -0.50899 -0.56293 2.64169 1.26146 -1.81710 -2.69582 0.50880 -0.00184 3.07357 -3.07513 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000782 0.000112 0.009726 0.002264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.199011e-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 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 12 12 13 14 14 14 15 15 15 8 9 10 11 5 10 11 14 15 7 8 10 16 9 11 17 12 18 13 19 13 20 21 22 23 24 25 26 27 1.498 1.4974 1.2463 1.2538 1.4184 1.4293 1.4223 1.4842 1.4826 1.5614 1.5856 1.5322 1.1008 1.5859 1.5292 1.1009 1.5324 1.096 1.5322 1.0961 1.3623 1.0908 1.0908 1.1022 1.1104 1.1037 1.1102 1.1028 1.1037 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = 0.0007|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 8 5 5 10 4 4 14 7 7 7 8 8 10 6 6 6 9 9 11 1 1 1 6 6 12 1 1 1 7 7 13 2 2 4 3 3 4 8 8 13 9 9 12 5 5 5 22 22 23 5 5 5 25 25 26 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 10 11 11 14 15 15 8 10 16 10 16 16 9 11 17 11 17 17 6 12 18 12 18 18 7 13 19 13 19 19 4 6 6 4 7 7 13 20 20 12 21 21 22 23 24 23 24 24 25 26 27 26 27 27 94.8808 121.4846 124.9344 113.4465 112.43 112.7871 115.8874 101.6877 105.8762 115.4509 111.4444 111.9911 110.0305 101.7774 105.2985 115.5478 111.5078 112.1032 110.2033 100.1732 102.0731 110.4619 106.486 115.6621 119.4733 100.1359 102.1079 110.4825 106.4553 115.6988 119.4477 125.8541 126.8101 107.335 124.7755 127.1726 108.0396 106.0066 125.0676 128.8156 105.9671 125.1016 128.8181 109.0539 113.4531 107.6559 109.3236 108.1724 109.0446 113.5639 109.1356 107.5773 109.406 109.0476 107.9525 -DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 9 9 9 8 8 8 10 10 11 11 5 5 11 11 5 5 10 10 4 4 4 15 15 15 4 4 4 14 14 14 8 8 8 10 10 10 16 16 16 7 7 7 10 10 10 16 16 16 7 7 8 8 16 16 6 6 6 11 11 11 17 17 17 6 6 9 9 17 17 1 1 6 6 18 18 1 1 7 7 19 19 8 8 20 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 8 8 8 9 9 9 5 5 5 5 10 10 10 10 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 12 18 7 13 19 14 15 14 15 2 6 2 6 3 7 3 7 22 23 24 22 23 24 25 26 27 25 26 27 9 11 17 9 11 17 9 11 17 1 12 18 1 12 18 1 12 18 2 4 2 4 2 4 1 13 19 1 13 19 1 13 19 3 4 3 4 3 4 13 20 13 20 13 20 12 21 12 21 12 21 9 21 9 60.0023 -49.4619 -177.5475 -59.9334 49.4967 177.5854 -109.0787 117.6279 66.4232 -66.8701 -3.062 176.6263 -179.0435 0.6449 2.2884 -176.5125 178.1079 -0.693 52.7688 -69.3347 169.9108 -175.4669 62.4296 -58.3249 68.6649 -53.6802 -170.562 -62.9324 174.7225 57.8408 0.0412 116.4839 -121.6731 -116.5089 -0.0661 121.7768 121.5037 -122.0535 -0.2106 -36.7603 69.1849 -155.462 75.6591 -178.3957 -43.0426 -160.596 -54.6508 80.7024 179.3601 -0.3244 69.6058 -110.0787 -55.2432 125.0723 36.7 -69.261 155.4195 -75.1301 178.9089 43.5894 160.7668 54.8058 -80.5137 -178.3263 0.4376 -68.7393 110.0247 56.4281 -124.808 32.3026 -151.2331 -72.2734 104.1909 154.4104 -29.1252 -32.3624 151.2207 72.1765 -104.2403 -154.5094 29.0737 0.0242 176.2615 -176.2615 -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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:14,15,12,13,8,9,6,7,10,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,9.3,10.3,13.1,14.1/rA:27OO1O1NNCCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s2s4s6;s3s4s7;s8;s9s12;s5;s5;s6;s7;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.823969 0.000000 3.820971 4.647930 0.000000 3.333588 2.360486 2.340464 0.000000 4.475319 2.862874 2.968109 1.416852 0.000000 2.337447 2.447159 3.641745 2.381254 3.729246 0.000000 2.336305 3.648704 2.456047 2.386189 3.768729 1.565754 0.000000 1.473563 3.177832 4.515578 3.462066 4.706642 1.566129 2.430591 0.000000 1.473073 4.520744 3.194499 3.468445 4.752464 2.431696 1.566498 2.207960 0.000000 3.017915 1.198543 3.555576 1.442418 2.468370 1.529935 2.480361 2.571320 3.463360 0.000000 3.004496 3.557077 1.205899 1.434822 2.547474 2.461143 1.523537 3.444361 2.569743 2.410198 0.000000 2.308309 4.546371 5.202332 4.645799 5.997074 2.480861 2.874220 1.533887 2.306701 3.870109 4.260967 0.000000 2.308321 5.192655 4.567319 4.648533 6.018895 2.874156 2.481303 2.306887 1.533781 4.272524 3.866710 1.344522 0.000000 4.545774 3.836694 3.180723 2.393456 1.498537 4.560561 4.399326 5.167520 4.968504 3.445398 3.094953 6.485889 6.390439 0.000000 5.641121 3.985221 3.111984 2.389600 1.498282 4.630576 4.410680 5.845106 5.601584 3.547570 3.077978 6.972569 6.849553 2.464618 0.000000 3.309797 2.803201 4.391904 3.140212 4.419954 1.106491 2.249709 2.233568 3.224815 2.174651 3.253370 2.689208 3.244199 5.450890 5.126356 0.000000 3.309588 4.395875 2.820766 3.144649 4.470250 2.251129 1.106498 3.226342 2.233771 3.270255 2.174334 3.247717 2.691783 5.237502 4.810858 2.452531 0.000000 2.098057 3.005475 5.301425 3.903138 4.955604 2.288787 3.414465 1.091058 3.201288 2.807982 4.206808 2.283439 3.275740 5.352961 6.231649 2.833954 4.253863 0.000000 2.098009 5.314296 3.029354 3.913430 5.036109 3.415534 2.288706 3.201460 1.090805 4.229138 2.814488 3.275424 2.283058 4.990805 5.800885 4.252075 2.831976 4.102730 0.000000 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13247 0.85925 0.95337 0.91845 1.34625 0.93187 1.11553 0.46892 0.16305 0.32657 1.13245 0.85919 0.97831 0.82333 1.29020 1.09934 1.01921 0.38949 0.20884 0.33815 1.13243 0.85922 0.97273 0.83468 1.25976 1.12039 1.03488 0.36124 0.23881 0.35941 1.15935 0.83084 0.83558 0.71671 0.92001 0.98602 1.12882 0.10122 0.11073 0.43398 1.15960 0.83062 0.85618 0.77112 0.79335 1.23781 0.91008 0.04900 0.38154 0.05225 1.17431 0.81396 0.72619 0.61142 0.86966 0.86290 0.90388 0.08327 0.05435 0.17026 1.17430 0.81396 0.72499 0.61731 0.86410 0.86029 0.91504 0.06778 0.02799 0.20511 1.17448 0.81395 0.74959 0.59735 0.87088 0.84953 0.82343 0.05316 0.13961 0.13732 1.17448 0.81395 0.74968 0.59507 0.88236 0.88219 0.77960 0.06036 0.16936 0.10236 1.17452 0.81394 0.79603 0.22809 0.89303 0.86116 0.74155 0.13794 0.06174 0.13580 1.17453 0.81389 0.79654 0.22851 0.90567 0.85120 0.73888 0.10740 0.06744 0.12825 1.17443 0.81406 0.76081 0.48207 0.87653 0.92753 0.79499 0.11757 0.06581 0.21529 1.17443 0.81406 0.76052 0.48164 0.86459 0.93480 0.80058 0.09950 0.07245 0.22827 1.17428 0.81430 0.73471 0.69566 0.95312 0.92990 0.79917 0.22307 0.19051 0.09987 1.17428 0.81430 0.73457 0.69396 0.87673 0.94103 0.86422 0.16257 0.19967 0.15423 0.50909 0.20488 0.50886 0.20296 0.51706 0.19795 0.51749 0.19934 0.51881 0.21646 0.51889 0.21704 0.51128 0.24002 0.51169 0.24874 0.51206 0.26057 0.51078 0.24446 0.51250 0.25012 0.51211 0.25826 1.8624 1.2796 2.0853 3.0747 -74.4779 -98.1711 -85.4948 -3.4480 5.4542 -1.0451 11.5700 -12.1232 0.5531 -3.4480 5.4542 -1.0451 0.1165 4.5294 4.2543 42.7379 2.8448 8.7702 -10.2585 -6.0012 -5.1622 6.5082 -2325.5539 -858.3009 -388.0416 -22.7976 31.8756 9.8736 -24.4810 -1.8696 -8.2991 -542.0549 -491.6058 -180.2425 -0.3689 -6.6080 0.9961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:14,15,12,13,8,9,6,7,10,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,9.3,10.3,13.1,14.1/rA:27OO1O1NNCCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s2s4s6;s3s4s7;s8;s9s12;s5;s5;s6;s7;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.834276 0.000000 3.823305 4.711188 0.000000 3.269234 2.383891 2.372549 0.000000 4.375276 2.907550 2.952951 1.418430 0.000000 2.365820 2.487818 3.682011 2.386559 3.746191 0.000000 2.365009 3.683881 2.495429 2.389192 3.764997 1.561399 0.000000 1.497968 3.212359 4.548564 3.444215 4.684855 1.585610 2.440326 0.000000 1.497403 4.555294 3.214429 3.446804 4.705787 2.442138 1.585939 2.206313 0.000000 2.995993 1.246296 3.578049 1.429312 2.484462 1.532211 2.468717 2.576483 3.454637 0.000000 2.988149 3.575685 1.253778 1.422276 2.518986 2.456881 1.529167 3.443159 2.575232 2.384017 0.000000 2.356372 4.584507 5.241505 4.642008 5.986694 2.498311 2.891520 1.532423 2.313392 3.878458 4.271477 0.000000 2.356347 5.240368 4.591470 4.643522 5.997092 2.893836 2.497907 2.314165 1.532210 4.279655 3.875978 1.362263 0.000000 4.424181 3.850959 3.239389 2.412704 1.484156 4.572097 4.421023 5.120351 4.928813 3.452586 3.130064 6.448455 6.355822 0.000000 5.608158 3.931870 3.219613 2.416390 1.482576 4.658595 4.478969 5.850648 5.648643 3.521651 3.139350 7.015293 6.912622 2.514386 0.000000 3.342665 2.818340 4.452744 3.163205 4.462425 1.100847 2.264321 2.243497 3.251517 2.171407 3.265485 2.717284 3.287379 5.475762 5.174687 0.000000 3.343117 4.449160 2.834840 3.164309 4.485224 2.265492 1.100862 3.251804 2.245213 3.275474 2.170941 3.287934 2.719788 5.270412 4.910096 2.509241 0.000000 2.143114 3.000252 5.342337 3.873763 4.926351 2.284838 3.421975 1.095981 3.221129 2.795896 4.205529 2.280830 3.296673 5.299869 6.197008 2.793757 4.271340 0.000000 2.142940 5.353654 3.002700 3.877765 4.963504 3.423685 2.285639 3.221463 1.096065 4.218746 2.799688 3.296216 2.280419 4.945660 5.832568 4.271173 2.794930 4.158739 0.000000 3.368758 5.139972 6.273557 5.544046 6.882491 3.252948 3.851602 2.336427 3.388134 4.613470 5.267610 1.090788 2.215492 7.415386 7.892416 3.156855 4.102115 2.738682 4.341699 0.000000 3.368789 6.271373 5.152475 5.546451 6.900487 3.854111 3.253132 3.388873 2.336586 5.276487 4.614040 2.215524 1.090798 7.253300 7.708576 4.101668 3.160076 4.342127 2.738497 2.729755 0.000000 3.817985 3.587901 3.705640 2.615477 2.117956 4.334546 4.376603 4.560419 4.616344 3.289466 3.365976 5.948316 5.975030 1.102234 3.441153 5.308940 5.362446 4.596004 4.700144 6.885437 6.931617 0.000000 4.502716 4.685753 2.710414 2.810998 2.178905 4.903536 4.391013 5.424905 4.763772 4.048124 3.010826 6.595782 6.272753 1.110433 2.860321 5.854329 5.157106 5.775777 4.545547 7.629370 7.062352 1.804994 0.000000 5.461453 4.442986 4.190345 3.333235 2.101074 5.540179 5.483271 6.102726 6.029052 4.282123 4.162616 7.481838 7.445035 1.103697 2.737535 6.383865 6.301965 6.172799 6.034681 8.419237 8.353547 1.786584 1.803062 0.000000 5.771635 4.756383 2.682349 2.811933 2.178706 4.987710 4.450548 6.180411 5.570484 4.109639 3.018022 7.199672 6.885804 2.865212 1.110250 5.539475 4.744296 6.683054 5.581034 8.133996 7.569696 3.868735 2.769106 3.192186 0.000000 5.885440 3.733500 3.688221 2.628739 2.118047 4.495120 4.485909 5.861131 5.850966 3.415682 3.391783 6.952505 6.947567 3.442266 1.102803 4.782533 4.765461 6.207066 6.188399 7.734136 7.725034 4.227622 3.868657 3.704219 1.806228 0.000000 6.449447 4.516266 4.171154 3.335645 2.098723 5.612531 5.529110 6.723111 6.624264 4.339509 4.167608 7.972242 7.921265 2.732232 1.103746 6.132124 6.005933 6.953654 6.772043 8.840149 8.747684 3.702800 3.178532 2.490239 1.802985 1.784597 0.000000 1.2448895 0.4812728 0.4136383 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6167 LenP2D= 21308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.08D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.149305264999 -721.913511650216 0.235793614782 -722.377402235939 -0.463890585722 -722.444284954980 -0.066882719042 -722.449849720823 -0.005564765843 -722.452251005602 -0.002401284779 -722.452348147966 -0.000097142364 -722.452358863788 -0.000010715821 -722.452361791910 -0.000002928123 -722.452431863617 -0.000070071706 -722.452431928392 -0.000000064775 -722.452432107214 -0.000000178822 -722.452432254124 -0.000000146910 -722.452432272521 -0.000000018396 -722.452432272789 -0.000000000268 -722.452432272848 -0.000000000059 -722.452432272864 -0.000000000017 -722.452432273 17 7.197426287978e+02 -3.801220853921e+03 1.302356654161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.32724472e-01 5.03416437e-01 8.20401290e-01 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.014215190 0.001151896 -0.022935567 -0.019946054 -0.068844318 -0.015669063 -0.029049630 0.066510948 -0.003414388 0.014280162 -0.008268868 0.000067095 -0.010990269 0.020039796 -0.001440262 0.000831589 -0.000230251 0.007868488 0.001035640 -0.002760755 0.007848938 0.006113058 0.005122293 0.001505415 0.006562757 -0.004455718 0.000225824 0.016622485 0.072038788 0.018576815 0.021460364 -0.066662682 0.004206032 -0.003939530 -0.013579253 -0.004750707 -0.006065501 0.013497277 -0.001962722 -0.000001449 -0.009724303 -0.008017232 -0.004562762 -0.009306269 0.004275253 -0.001689054 -0.000244595 -0.003184952 -0.002042905 0.000523311 -0.003029898 0.000454216 -0.004938166 0.001671939 -0.000288688 0.004752706 0.002301224 0.011752354 -0.006218217 0.006177448 0.010777780 0.006801085 0.007372632 0.000610179 -0.001054158 0.001435713 0.000668676 0.004414254 0.003600084 -0.001443503 -0.000476433 0.000951921 0.002238994 0.003867020 -0.002133471 0.001306426 -0.001346709 -0.000054536 -0.000480144 -0.000608679 -0.001492023 0.072038788 0.017390723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -722.464140035320 -722.464277091336 -0.000137056016 -722.464252266221 0.000024825115 -722.464281255301 -0.000028989080 -722.464253922983 0.000027332318 -722.464253905309 0.000000017674 -722.464254269773 -0.000000364465 -722.464254292836 -0.000000023063 -722.464254335852 -0.000000043016 -722.464254337291 -0.000000001439 -722.464254337334 -0.000000000044 -722.464254337369 -0.000000000034 -722.464254337373 -0.000000000005 -722.464254337 13 7.191698554734e+02 -3.789595269178e+03 1.296903200947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 V V V V V V V -18.782540 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0.421232 0.439329 0.459318 0.483158 0.495428 0.502050 0.506947 0.518253 0.543982 0.555563 0.578911 0.596913 0.618040 0.641352 0.645710 0.688996 0.723935 0.727548 0.754581 0.786485 0.800025 0.817647 0.839773 0.854033 0.869730 0.893947 0.895957 0.904784 0.920844 0.949546 0.961126 0.962773 1.017143 1.024374 1.049101 1.075001 1.088219 1.100583 1.102853 1.111214 1.124155 1.133479 1.138591 1.210997 1.214641 1.229423 1.306352 1.367271 1.416581 1.434177 1.506894 1.635887 1.718083 1.748496 22.319098 22.455307 22.459193 22.534636 22.540253 22.579029 22.584404 22.622764 22.656540 22.683133 31.457829 31.484633 41.493973 41.549406 41.555020 29.117724 29.116856 29.116834 22.044991 22.050407 15.955750 15.956106 15.958690 15.958694 15.955447 15.955471 15.954269 15.956418 15.957427 15.957382 2.239888 2.265533 2.643738 2.354814 1.810205 1.861510 1.654000 1.589569 1.443540 1.894280 1.626778 1.580761 1.639615 1.450691 1.224242 1.312099 1.179520 1.563364 1.327549 1.501929 1.947521 1.199619 1.536098 1.568242 1.880018 1.615557 1.622914 1.304305 1.593615 1.201678 1.525926 1.187644 2.008908 1.730315 2.092641 1.845472 2.082835 2.214770 2.361912 1.888847 2.109471 1.584690 2.126641 1.953590 2.185618 1.830351 1.516640 1.848183 1.454109 1.272653 1.370161 1.233320 1.509844 1.335394 1.363903 1.328342 1.976056 1.600218 1.266136 1.526031 1.316574 1.623855 1.168694 1.618075 1.481738 1.513421 1.963177 1.596501 1.830271 1.668559 1.421808 1.585490 1.630143 1.678260 1.756806 1.621265 1.763935 2.051032 1.924941 2.112326 1.891399 1.777736 2.128084 2.069769 2.336350 2.420302 1.693764 1.997557 2.009457 1.880203 1.816027 1.996220 1.616777 1.772548 2.247949 2.684346 2.730007 2.297697 1.907592 1.922878 2.073176 2.333845 2.137849 3.031749 2.289114 2.390892 2.243352 2.385288 2.576813 2.663076 2.574205 2.577934 2.578975 2.485119 2.669849 2.792626 2.854699 2.843612 2.810568 3.088553 2.863407 3.036047 2.969143 3.047652 2.975750 3.017479 2.971074 2.712754 3.041048 2.600165 2.647698 2.735174 2.765990 2.724722 2.572166 2.832477 3.061988 2.942864 4.036098 4.049742 2.941698 5.157863 5.195926 5.293231 57.409255 57.412106 57.401158 57.389321 57.392381 57.408599 57.403185 57.397395 57.374200 57.393137 80.090012 80.054865 105.848089 105.841900 105.841846 7.191698554734D+02 PT1250.500S 2018-01-25T21:12:11.000+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 24 25 26 27 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.215727 -0.138503 -0.173554 -0.223266 -0.041553 -0.270212 -0.270879 -0.209292 -0.209404 0.156192 0.187693 -0.229099 -0.230833 -0.614583 -0.615539 0.286027 0.288183 0.284983 0.283171 0.264731 0.264065 0.248693 0.239571 0.227368 0.244758 0.237380 0.229630 0.00000 -10.02526 -10.02235 -9.97914 -9.97844 -9.94402 -9.94301 -9.92892 -9.92842 -9.92035 -9.91794 -0.99513 -0.97116 -0.96847 -0.92009 -0.81725 -0.75555 -0.71754 -0.70228 -0.65119 -0.61895 -0.61134 -0.56031 -0.54699 -0.51733 -0.50940 -0.48535 -0.47107 -0.43971 -0.43068 -0.42781 -0.40356 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1.74850 22.31910 22.45531 22.45919 22.53464 22.54025 22.57903 22.58440 22.62276 22.65654 22.68313 31.45783 31.48463 41.49397 41.54941 41.55502 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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|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|V|V|V|V|V|V|V -18.78254 -18.76781 -18.76345 -14.08172 -14.03894 -10.02526 -10.02235 -9.97914 -9.97844 -9.94402 -9.94301 -9.92892 -9.92842 -9.92035 -9.91794 -0.99513 -0.97116 -0.96847 -0.92009 -0.81725 -0.75555 -0.71754 -0.70228 -0.65119 -0.61895 -0.61134 -0.56031 -0.54699 -0.51733 -0.50940 -0.48535 -0.47107 -0.43971 -0.43068 -0.42781 -0.40356 -0.39216 -0.38242 -0.38009 -0.37284 -0.36907 -0.36576 -0.35691 -0.35204 -0.34875 -0.33912 -0.33573 -0.31545 -0.31341 -0.25267 -0.24724 -0.24204 -0.22798 -0.22181 -0.18232 -0.07964 -0.05474 -0.03436 0.03958 0.06085 0.07156 0.08722 0.09461 0.09950 0.10367 0.10745 0.11428 0.11972 0.12286 0.13003 0.13350 0.14243 0.14469 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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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 N 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13254 0.85919 0.95790 0.93151 1.33234 0.92614 1.10824 0.46542 0.18028 0.33452 1.13254 0.85912 0.98091 0.84678 1.28523 1.07088 1.01470 0.40488 0.22967 0.35329 1.13253 0.85914 0.97617 0.85644 1.25612 1.08692 1.03241 0.38349 0.25318 0.37182 1.15933 0.83087 0.83650 0.70540 0.92972 0.98911 1.12166 0.10506 0.08509 0.42050 1.15942 0.83090 0.84020 0.72695 0.79238 1.27918 0.91516 0.04973 0.40323 0.05035 1.17432 0.81398 0.72665 0.61079 0.86330 0.86634 0.90203 0.08164 0.05883 0.17422 1.17432 0.81397 0.72538 0.61754 0.85862 0.86145 0.91309 0.06850 0.03280 0.20574 1.17452 0.81395 0.74848 0.60908 0.86286 0.85417 0.80922 0.05477 0.15108 0.12364 1.17452 0.81395 0.74850 0.60732 0.87478 0.88248 0.76920 0.06193 0.17777 0.09214 1.17459 0.81396 0.79655 0.24851 0.88539 0.84951 0.73195 0.13595 0.05552 0.14567 1.17459 0.81392 0.79657 0.25047 0.89569 0.84286 0.72819 0.11238 0.05884 0.13947 1.17446 0.81409 0.75975 0.49645 0.87018 0.92027 0.79030 0.10712 0.06055 0.22061 1.17446 0.81409 0.75960 0.49633 0.86087 0.92632 0.79401 0.09157 0.06539 0.23175 1.17428 0.81434 0.73540 0.69300 0.95506 0.93527 0.78950 0.21636 0.19402 0.09061 1.17428 0.81434 0.73538 0.69053 0.86670 0.94880 0.86411 0.15110 0.20468 0.14879 0.51067 0.20013 0.51054 0.19934 0.51500 0.20020 0.51518 0.20126 0.51018 0.23341 0.51018 0.23395 0.51123 0.23982 0.50910 0.25597 0.51125 0.26563 0.50890 0.25339 0.51193 0.25141 0.51126 0.26186 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.228080 -0.178006 -0.208209 -0.183230 -0.047496 -0.272103 -0.271419 -0.201754 -0.202586 0.162405 0.187029 -0.213784 -0.214403 -0.597842 -0.598714 0.289208 0.290119 0.284803 0.283554 0.256412 0.255861 0.248953 0.234928 0.223123 0.237700 0.236653 0.226876 0.00000 8.07455949e-01 3.98812747e-01 8.32691735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0523 1.0137 2.1165 3.1176 -73.2909 -99.2872 -85.7590 -2.6698 6.0501 -1.0605 12.8214 -13.1748 0.3534 -2.6698 6.0501 -1.0605 1.0786 -0.6866 3.4409 43.9001 -0.1905 9.5560 -9.8417 -7.3293 -6.9499 6.5108 -2299.8078 -876.6071 -401.8717 -10.8239 47.4934 11.9657 -19.5882 7.4286 -4.8644 -543.9527 -493.2863 -185.2250 -0.2905 -1.7172 2.7837 0 -722.4642543 3.99E-9 2.717E-4 9.5324273,-9.7951361,0.2627088,-1.9849097,4.4980726,-0.7884727 C01 [X(C10H12N2O3)] 0.8074559 0.3988127 0.8326917 @ -0.000196709 0.000073322 -0.000124894 -0.000234797 -0.000659724 -0.000517301 -0.000488076 0.000557440 0.000386103 0.000169499 -0.000114580 0.000175431 -0.000197350 0.000105208 -0.000123103 0.000233889 0.000108064 -0.000213155 -0.000190892 -0.000167468 0.000166851 -0.000076495 0.000219881 0.000096483 -0.000046019 -0.000173363 -0.000154004 0.000158816 0.000651150 0.001189088 0.000681922 -0.000438240 -0.001004856 0.000044544 -0.000035704 -0.000208468 -0.000048007 -0.000035104 0.000050279 -0.000080791 -0.000014575 -0.000343543 -0.000156683 -0.000201496 0.000228083 -0.000084364 -0.000025191 -0.000018994 0.000053637 -0.000000001 0.000015678 0.000085738 -0.000088375 0.000075782 0.000044633 0.000064847 0.000059536 0.000131311 -0.000129518 0.000107893 0.000112248 0.000118153 0.000136848 -0.000008256 -0.000001048 0.000066829 0.000015856 0.000057137 0.000058074 0.000000143 -0.000047845 0.000047780 0.000027790 0.000137341 -0.000051521 0.000026166 0.000020004 -0.000066208 0.000022249 0.000019684 -0.000034691 196.11859999999996 AuxInfo=1/0/N:14,15,12,13,8,9,6,7,10,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,9.3,10.3,13.1,14.1/rA:27OO1O1NNCCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s2s4s6;s3s4s7;s8;s9s12;s5;s5;s6;s7;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000247649 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:14,15,12,13,8,9,6,7,10,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,9.3,10.3,13.1,14.1/rA:27OO1O1NNCCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s2s4s6;s3s4s7;s8;s9s12;s5;s5;s6;s7;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22979.inp" -scrdir="/scratch/" chk=000247649-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 000247649 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001197 0.000275 0.017602 0.004784 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.023231e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.0579793186 174 408 174 55 55 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:14,15,12,13,8,9,6,7,10,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,9.3,10.3,13.1,14.1/rA:27OO1O1NNCCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s2s4s6;s3s4s7;s8;s9s12;s5;s5;s6;s7;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.834276 0.000000 3.823304 4.711189 0.000000 3.269234 2.383892 2.372549 0.000000 4.375275 2.907551 2.952951 1.418430 0.000000 2.365819 2.487819 3.682011 2.386560 3.746191 0.000000 2.365008 3.683882 2.495429 2.389192 3.764997 1.561399 0.000000 1.497968 3.212360 4.548564 3.444215 4.684855 1.585610 2.440326 0.000000 1.497402 4.555294 3.214429 3.446804 4.705786 2.442138 1.585939 2.206312 0.000000 2.995993 1.246296 3.578049 1.429313 2.484462 1.532211 2.468717 2.576484 3.454637 0.000000 2.988147 3.575685 1.253778 1.422276 2.518985 2.456880 1.529167 3.443159 2.575232 2.384017 0.000000 2.356372 4.584507 5.241505 4.642008 5.986693 2.498311 2.891520 1.532422 2.313392 3.878458 4.271476 0.000000 2.356347 5.240369 4.591470 4.643523 5.997092 2.893836 2.497908 2.314165 1.532210 4.279656 3.875978 1.362264 0.000000 4.424180 3.850959 3.239388 2.412703 1.484156 4.572096 4.421022 5.120352 4.928812 3.452586 3.130064 6.448455 6.355822 0.000000 5.608157 3.931870 3.219614 2.416390 1.482576 4.658595 4.478969 5.850649 5.648643 3.521651 3.139350 7.015292 6.912622 2.514386 0.000000 3.342665 2.818341 4.452745 3.163206 4.462426 1.100847 2.264322 2.243497 3.251518 2.171408 3.265485 2.717283 3.287379 5.475762 5.174687 0.000000 3.343116 4.449160 2.834840 3.164308 4.485223 2.265492 1.100862 3.251803 2.245212 3.275474 2.170940 3.287933 2.719789 5.270411 4.910095 2.509241 0.000000 2.143114 3.000253 5.342337 3.873764 4.926351 2.284838 3.421975 1.095981 3.221128 2.795895 4.205528 2.280830 3.296673 5.299869 6.197008 2.793757 4.271339 0.000000 2.142939 5.353654 3.002700 3.877765 4.963504 3.423685 2.285639 3.221462 1.096065 4.218746 2.799687 3.296216 2.280418 4.945659 5.832568 4.271173 2.794930 4.158739 0.000000 3.368758 5.139973 6.273557 5.544047 6.882491 3.252948 3.851603 2.336427 3.388134 4.613470 5.267610 1.090789 2.215492 7.415386 7.892416 3.156855 4.102115 2.738683 4.341699 0.000000 3.368789 6.271373 5.152475 5.546451 6.900486 3.854110 3.253132 3.388873 2.336586 5.276487 4.614040 2.215524 1.090798 7.253299 7.708576 4.101668 3.160076 4.342127 2.738497 2.729755 0.000000 3.817984 3.587901 3.705640 2.615477 2.117957 4.334545 4.376603 4.560419 4.616344 3.289466 3.365976 5.948315 5.975030 1.102235 3.441154 5.308940 5.362446 4.596003 4.700143 6.885437 6.931617 0.000000 4.502716 4.685754 2.710414 2.810999 2.178906 4.903537 4.391013 5.424906 4.763772 4.048125 3.010827 6.595782 6.272754 1.110433 2.860322 5.854330 5.157106 5.775777 4.545547 7.629371 7.062352 1.804995 0.000000 5.461453 4.442986 4.190345 3.333235 2.101075 5.540179 5.483271 6.102727 6.029052 4.282123 4.162616 7.481838 7.445036 1.103697 2.737536 6.383866 6.301965 6.172799 6.034681 8.419237 8.353548 1.786584 1.803063 0.000000 5.771635 4.756384 2.682348 2.811933 2.178706 4.987710 4.450548 6.180411 5.570484 4.109639 3.018022 7.199672 6.885804 2.865211 1.110250 5.539475 4.744295 6.683054 5.581033 8.133996 7.569696 3.868736 2.769106 3.192187 0.000000 5.885440 3.733500 3.688222 2.628739 2.118047 4.495120 4.485909 5.861131 5.850966 3.415683 3.391784 6.952505 6.947568 3.442265 1.102802 4.782534 4.765461 6.207066 6.188399 7.734136 7.725034 4.227622 3.868657 3.704218 1.806228 0.000000 6.449447 4.516266 4.171154 3.335645 2.098723 5.612531 5.529110 6.723111 6.624264 4.339509 4.167608 7.972241 7.921265 2.732232 1.103745 6.132124 6.005933 6.953654 6.772043 8.840149 8.747684 3.702800 3.178532 2.490239 1.802986 1.784596 0.000000 C10H12N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:14,15,12,13,8,9,6,7,10,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)/CRV:3.3,4.3,9.3,10.3,13.1,14.1/rA:27OO1O1NNCCCCC3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;;s6;s1s6;s1s7;s2s4s6;s3s4s7;s8;s9s12;s5;s5;s6;s7;s8;s9;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2448896 0.4812728 0.4136383 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= 6555 NPrTT= 33762 LenC2= 6167 LenP2D= 21308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.08D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.154131256793 -721.821860483736 0.332270773057 -722.261992564276 -0.440132080540 -722.460511123216 -0.198518558940 -722.461278697479 -0.000767574263 -722.464055537522 -0.002776840043 -722.464125328292 -0.000069790770 -722.464183263766 -0.000057935475 -722.464191759395 -0.000008495629 -722.464254979412 -0.000063220017 -722.464254883650 0.000000095762 -722.464255347029 -0.000000463379 -722.464255362426 -0.000000015397 -722.464255379274 -0.000000016848 -722.464255381205 -0.000000001932 -722.464255381264 -0.000000000059 -722.464255381294 -0.000000000031 -722.464255381301 -0.000000000006 -722.464255381 18 7.191698716849e+02 -3.789595396654e+03 1.296903290269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595585. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 2.68D+02 1.06D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 1.16D+02 2.06D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 5.08D-01 1.19D-01. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 4.12D-04 1.85D-03. 61 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 6.25D-08 1.78D-05. 5 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 3.18D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 7.33D-16 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 393 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.372 1.666 126.801 -5.013 1.231 86.932 212.747 7.978 297.771 -11.390 5.756 146.988 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1470.200S 2018-01-25T21:18:35.000+01:00 -18.78253 -18.76781 -18.76345 -14.08172 -14.03895 -10.02526 -10.02235 -9.97914 -9.97844 -9.94402 -9.94301 -9.92892 -9.92842 -9.92035 -9.91794 -0.99513 -0.97115 -0.96847 -0.92009 -0.81726 -0.75555 -0.71754 -0.70228 -0.65119 -0.61895 -0.61134 -0.56031 -0.54698 -0.51733 -0.50941 -0.48535 -0.47107 -0.43971 -0.43067 -0.42781 -0.40356 -0.39216 -0.38242 -0.38009 -0.37284 -0.36907 -0.36576 -0.35691 -0.35204 -0.34875 -0.33912 -0.33573 -0.31545 -0.31341 -0.25267 -0.24724 -0.24204 -0.22798 -0.22181 -0.18232 -0.07964 -0.05474 -0.03435 0.03959 0.06085 0.07156 0.08724 0.09461 0.09950 0.10367 0.10745 0.11428 0.11972 0.12287 0.13004 0.13350 0.14243 0.14469 0.15898 0.16568 0.17734 0.18297 0.18415 0.19602 0.20550 0.20889 0.21465 0.23003 0.24288 0.25050 0.26028 0.27155 0.28251 0.29078 0.29951 0.30947 0.31045 0.32667 0.32940 0.33815 0.34165 0.34321 0.36048 0.36697 0.37448 0.37915 0.39262 0.39577 0.40034 0.41139 0.42123 0.43933 0.45932 0.48315 0.49542 0.50204 0.50695 0.51826 0.54397 0.55556 0.57891 0.59691 0.61804 0.64135 0.64572 0.68900 0.72393 0.72755 0.75458 0.78649 0.80002 0.81765 0.83978 0.85403 0.86972 0.89394 0.89596 0.90478 0.92084 0.94955 0.96112 0.96278 1.01714 1.02437 1.04910 1.07499 1.08822 1.10059 1.10285 1.11121 1.12415 1.13348 1.13859 1.21100 1.21464 1.22942 1.30635 1.36728 1.41658 1.43416 1.50689 1.63589 1.71808 1.74850 22.31910 22.45531 22.45919 22.53464 22.54026 22.57903 22.58441 22.62277 22.65654 22.68313 31.45783 31.48463 41.49398 41.54941 41.55502 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.228069 -0.177991 -0.208205 -0.183268 -0.047514 -0.271936 -0.271472 -0.201840 -0.202616 0.162370 0.187061 -0.213733 -0.214400 -0.597842 -0.598676 0.289164 0.290143 0.284797 0.283546 0.256404 0.255871 0.248958 0.234923 0.223119 0.237696 0.236644 0.226866 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 N N C C C C C C C C C C -0.228069 -0.177991 -0.208205 -0.183268 -0.047514 0.017228 0.018671 0.082958 0.080930 0.162370 0.187061 0.042670 0.041471 0.109158 0.102530 0.00000 8.07720920e-01 -4.47358513e-01 -8.07502583e-01 1.47371736e+02 1.66570033e+00 1.26800661e+02 -5.01290921e+00 1.23102618e+00 8.69317795e+01 -10.6348 -1.9668 -0.0009 -0.0007 -0.0005 11.6985 45.8039 58.1843 82.0864 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 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|A|A|A|A|A|A|A|A|A|A|A|A 45.6619 58.1576 82.0653 143.2144 146.5218 188.1455 194.9145 205.4868 211.4305 280.0819 309.7899 360.5323 412.5570 419.0879 476.0927 512.9757 556.5067 581.8958 617.8712 623.6051 693.5289 710.3435 742.5109 779.0462 787.0052 813.8226 834.8172 868.6206 907.5469 911.1057 914.2797 934.8418 958.9413 965.1535 990.8226 1020.4142 1033.6334 1053.2673 1079.5402 1087.2456 1124.7875 1129.5404 1164.0074 1173.0499 1196.7200 1208.3988 1228.9698 1229.5455 1235.4730 1252.8725 1260.9555 1280.3305 1291.7985 1304.4778 1415.3451 1436.3583 1454.2648 1466.0278 1481.0777 1493.8504 1575.2320 1639.2271 1704.3030 2948.7343 2954.3537 3055.0100 3057.4081 3072.5773 3084.3272 3098.4650 3105.2686 3141.4277 3147.4468 3188.1916 3219.7831 2.8854 4.7046 5.8352 7.3598 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