Gaussian 09 GINC-KIMIK2131 CBGUSER 000065865 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:14,5,6,7,8,9,13,12,11,10,4,3,1,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.2,13.1/rA:28O1ONN2CCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s3s6;s3s7;s1s3;s10;s2s11;s4s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22112.inp" -scrdir="/scratch/" chk=000065865.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065865 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 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 1 1 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 1.0078250 1.0078250 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 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 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 2 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 14 10 4 12 8 9 10 13 6 7 15 16 8 17 18 9 19 20 21 22 23 24 11 12 13 14 25 26 27 28 1.2305 1.3896 1.3576 1.4643 1.4702 1.4035 1.3362 1.5287 1.5289 1.0956 1.0969 1.527 1.0973 1.0955 1.5262 1.0953 1.0972 1.0965 1.0944 1.0916 1.0965 1.4582 1.3643 1.3997 1.4692 1.0803 1.0945 1.0943 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 8 9 2 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 3 3 3 6 6 21 3 3 3 7 7 23 1 1 3 10 10 12 2 2 11 4 4 11 12 12 12 26 26 27 2 3 3 3 4 5 5 5 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 12 9 10 10 13 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 3 11 11 12 13 13 11 14 14 11 25 25 26 27 28 27 28 28 109.2756 114.4537 119.6686 125.7693 104.997 111.1096 109.8484 109.4131 109.8498 109.4367 107.0944 111.3781 109.0068 109.8935 109.3036 109.9183 107.2422 111.0659 109.869 109.1402 109.9535 109.4157 107.3142 110.6562 107.4529 110.9735 110.5674 109.6789 107.4429 110.5701 111.9392 107.2257 109.3598 110.5026 107.1733 123.5992 119.1919 117.2085 126.2923 129.3461 104.3616 109.354 116.2741 134.3718 112.0118 118.881 129.1072 110.6019 110.4532 111.4707 108.3108 107.8361 108.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 2 2 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 3 3 10 10 13 13 10 10 12 12 2 2 2 11 11 11 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 4 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 11 14 6 21 22 6 21 22 7 23 24 7 23 24 1 11 1 11 11 25 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 12 13 12 13 2 14 2 14 4 25 4 25 26 27 28 26 27 28 0.0019 -0.0023 -179.9838 56.4708 -64.3322 178.4719 -127.0968 112.1002 -5.0957 -56.8913 -179.0915 63.641 126.9296 4.7295 -112.5381 -0.0004 179.7735 175.9963 -4.2298 -0.0008 -179.9554 53.0002 -67.6843 175.0545 174.7579 54.0734 -63.1878 -67.9476 171.3678 54.1067 -53.2918 -175.1651 67.4225 -175.0487 63.0779 -54.3344 67.6422 -54.2311 -171.6435 -53.5086 65.4256 -176.266 67.0015 -174.0642 -55.7559 -175.5486 -56.6143 61.694 54.116 177.816 -64.4405 175.9401 -60.3598 57.3836 -66.4356 57.2645 175.0079 89.7696 -90.2049 -90.0147 90.0108 -179.9779 -0.0011 0.0017 179.9785 179.9782 -0.073 -0.0005 179.9482 -52.6007 67.2947 -172.5661 127.4237 -112.681 7.4582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5964 LenP2D= 20464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.21D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00113 0.00506 0.00625 0.00640 0.01063 0.01424 0.01735 0.02308 0.02315 0.02580 0.02789 0.03558 0.04093 0.04336 0.04596 0.04918 0.04986 0.05052 0.05243 0.05575 0.05921 0.06136 0.06921 0.07457 0.07623 0.07974 0.08013 0.08107 0.08320 0.09253 0.09316 0.09528 0.11902 0.12055 0.13802 0.15473 0.15739 0.15816 0.16052 0.16328 0.16915 0.21264 0.22419 0.24288 0.25322 0.25890 0.28223 0.28335 0.28704 0.29020 0.29424 0.31641 0.32821 0.33942 0.34000 0.34007 0.34055 0.34114 0.34166 0.34195 0.34228 0.34292 0.34328 0.34438 0.34477 0.34627 0.34728 0.35750 0.36181 0.36891 0.38867 0.40910 0.47052 0.51200 0.54761 0.57822 0.83788 RFO step: Lambda=-3.81839231D-08. 1 2 0.00057932 0.00000031 0.00000052 0.00000043 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 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 2.41666 2.79423 2.63785 2.80441 2.79847 2.63193 2.54684 2.92337 2.92180 2.08997 2.09778 2.91903 2.09211 2.09110 2.93035 2.09194 2.09332 2.09782 2.08113 2.07885 2.09871 2.82439 2.63743 2.72912 2.81860 2.06044 2.08963 2.08558 2.08050 1.90176 1.99911 2.07211 2.19602 1.80692 1.92607 1.93059 1.90811 1.92487 1.90865 1.86441 1.93209 1.91960 1.93142 1.90296 1.90347 1.87311 1.94525 1.93351 1.91344 1.89799 1.89827 1.87362 1.94645 1.88444 1.87488 1.91258 1.94235 1.90154 1.93584 1.91444 1.90279 1.91268 1.90885 1.88858 2.12281 2.09375 2.06602 2.17566 2.27353 1.82622 1.90613 2.04751 2.32954 1.98341 2.05931 2.23964 1.94174 1.92993 1.89681 1.87879 1.90997 1.90632 -0.01818 0.02566 -3.11605 0.96485 -1.13728 3.09756 -1.99693 2.18412 0.13578 -0.95106 -3.06632 1.15179 1.99588 -0.11938 -2.18445 0.11298 -2.99105 -2.82660 0.35255 0.00443 3.10588 0.95067 -1.15341 3.06318 3.08559 0.98151 -1.08508 -1.14925 3.02986 0.96326 -0.94992 -3.06580 1.15271 -3.08820 1.07910 -0.98556 1.14967 -0.96621 -3.03088 -0.94758 1.13796 -3.04094 1.16637 -3.03127 -0.92699 -3.07657 -0.99103 1.11325 0.93529 3.05158 -1.16397 3.07175 -1.09515 0.97249 -1.17623 0.94006 3.00770 0.55025 -2.43637 -2.62826 0.66831 -3.04149 0.10025 -0.02194 3.11981 3.02058 -0.07583 0.01060 -3.08581 -1.31537 0.77148 2.86377 1.82606 -2.37027 -0.27798 -0.00003 0.00002 0.00005 -0.00004 0.00000 0.00002 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00009 -0.00011 0.00000 0.00002 -0.00007 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00007 0.00010 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00009 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00004 -0.00004 0.00001 0.00004 0.00003 0.00006 -0.00004 -0.00009 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00004 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00008 -0.00009 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00008 0.00010 0.00015 0.00015 0.00010 0.00062 0.00062 0.00057 -0.00025 -0.00026 -0.00029 -0.00076 -0.00076 -0.00080 0.00004 0.00011 0.00058 0.00064 -0.00003 -0.00006 -0.00016 -0.00019 -0.00019 -0.00016 -0.00018 -0.00019 -0.00015 -0.00018 -0.00018 0.00004 0.00003 0.00000 0.00005 0.00003 0.00000 0.00005 0.00004 0.00001 0.00005 0.00009 0.00001 0.00007 0.00011 0.00004 0.00008 0.00012 0.00004 0.00016 0.00019 0.00021 0.00015 0.00018 0.00020 0.00016 0.00019 0.00021 -0.00018 -0.00014 -0.00025 -0.00020 -0.00005 -0.00008 -0.00009 -0.00012 0.00004 0.00008 0.00007 0.00011 -0.00050 -0.00047 -0.00051 -0.00047 -0.00044 -0.00047 -0.00002 0.00000 0.00013 -0.00004 0.00000 0.00002 -0.00010 -0.00002 -0.00004 -0.00001 -0.00001 0.00007 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00005 0.00004 0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00008 0.00010 0.00004 -0.00009 0.00012 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00006 0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00001 0.00002 0.00007 -0.00003 0.00004 -0.00006 0.00002 -0.00003 0.00006 0.00000 -0.00001 0.00002 -0.00006 -0.00002 0.00002 -0.00003 0.00001 0.00015 -0.00020 0.00007 -0.00002 -0.00003 0.00005 -0.00008 0.00015 -0.00008 0.00008 0.00001 -0.00007 -0.00011 -0.00006 0.00015 -0.00004 -0.00011 0.00002 -0.00034 -0.00028 -0.00025 -0.00062 -0.00057 -0.00053 0.00026 0.00019 0.00022 0.00059 0.00052 0.00054 0.00015 0.00010 -0.00020 -0.00025 0.00018 -0.00001 0.00007 0.00005 0.00002 0.00009 0.00007 0.00004 0.00010 0.00007 0.00005 -0.00013 -0.00014 -0.00017 -0.00014 -0.00016 -0.00018 -0.00013 -0.00015 -0.00017 0.00016 0.00012 0.00005 0.00017 0.00013 0.00006 0.00016 0.00012 0.00005 -0.00003 0.00002 -0.00002 0.00000 0.00005 0.00001 0.00003 0.00008 0.00004 0.00038 0.00022 0.00043 0.00027 0.00010 -0.00006 0.00021 0.00004 -0.00010 0.00010 -0.00025 -0.00004 -0.00111 -0.00118 -0.00104 -0.00094 -0.00101 -0.00086 -0.00005 0.00002 0.00022 -0.00015 0.00000 0.00005 -0.00017 0.00000 -0.00003 0.00000 -0.00001 0.00009 -0.00002 0.00000 0.00006 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00012 0.00014 0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00010 0.00001 0.00004 -0.00008 0.00012 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00007 0.00002 -0.00006 0.00003 0.00000 0.00004 -0.00003 0.00003 0.00010 0.00000 0.00010 -0.00010 -0.00007 -0.00003 0.00001 0.00005 -0.00002 0.00003 -0.00007 0.00000 0.00003 0.00000 -0.00003 0.00019 -0.00024 0.00006 -0.00002 -0.00004 0.00006 -0.00006 0.00023 -0.00017 0.00011 0.00000 -0.00008 -0.00009 -0.00007 0.00013 -0.00007 -0.00003 0.00013 -0.00019 -0.00013 -0.00014 -0.00001 0.00005 0.00004 0.00001 -0.00006 -0.00008 -0.00017 -0.00024 -0.00026 0.00019 0.00021 0.00038 0.00040 0.00016 -0.00007 -0.00009 -0.00014 -0.00017 -0.00007 -0.00012 -0.00014 -0.00006 -0.00011 -0.00014 -0.00009 -0.00012 -0.00017 -0.00009 -0.00012 -0.00018 -0.00008 -0.00011 -0.00016 0.00020 0.00021 0.00006 0.00024 0.00024 0.00009 0.00024 0.00024 0.00010 0.00012 0.00021 0.00018 0.00015 0.00023 0.00021 0.00019 0.00027 0.00025 0.00019 0.00008 0.00018 0.00007 0.00006 -0.00014 0.00012 -0.00008 -0.00006 0.00018 -0.00018 0.00007 -0.00162 -0.00165 -0.00155 -0.00141 -0.00144 -0.00134 2.41661 2.79426 2.63807 2.80426 2.79847 2.63197 2.54667 2.92336 2.92177 2.08997 2.09778 2.91912 2.09209 2.09109 2.93041 2.09193 2.09330 2.09781 2.08114 2.07883 2.09870 2.82439 2.63731 2.72926 2.81864 2.06045 2.08961 2.08558 2.08051 1.90166 1.99912 2.07215 2.19594 1.80705 1.92607 1.93058 1.90813 1.92489 1.90861 1.86441 1.93211 1.91961 1.93142 1.90299 1.90339 1.87313 1.94519 1.93354 1.91344 1.89803 1.89823 1.87366 1.94655 1.88444 1.87498 1.91248 1.94228 1.90151 1.93585 1.91449 1.90277 1.91271 1.90878 1.88858 2.12284 2.09375 2.06599 2.17585 2.27328 1.82628 1.90611 2.04748 2.32960 1.98334 2.05954 2.23947 1.94185 1.92994 1.89673 1.87870 1.90990 1.90644 -0.01825 0.02563 -3.11592 0.96467 -1.13740 3.09742 -1.99694 2.18418 0.13582 -0.95105 -3.06638 1.15171 1.99571 -0.11962 -2.18471 0.11317 -2.99085 -2.82622 0.35295 0.00458 3.10581 0.95058 -1.15355 3.06301 3.08552 0.98140 -1.08523 -1.14931 3.02975 0.96313 -0.95000 -3.06592 1.15255 -3.08829 1.07898 -0.98574 1.14959 -0.96632 -3.03104 -0.94738 1.13817 -3.04089 1.16661 -3.03103 -0.92690 -3.07633 -0.99078 1.11335 0.93542 3.05179 -1.16378 3.07189 -1.09491 0.97270 -1.17604 0.94034 3.00795 0.55044 -2.43629 -2.62808 0.66838 -3.04143 0.10011 -0.02182 3.11973 3.02051 -0.07565 0.01042 -3.08574 -1.31699 0.76983 2.86222 1.82466 -2.37171 -0.27932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000012 0.003640 0.000579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.004447e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 14 10 4 12 8 9 10 13 6 7 15 16 8 17 18 9 19 20 21 22 23 24 11 12 13 14 25 26 27 28 1.2788 1.4786 1.3959 1.484 1.4809 1.3928 1.3477 1.547 1.5462 1.106 1.1101 1.5447 1.1071 1.1066 1.5507 1.107 1.1077 1.1101 1.1013 1.1001 1.1106 1.4946 1.3957 1.4442 1.4915 1.0903 1.1058 1.1036 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 4 8 8 9 2 6 6 6 7 7 15 5 5 5 8 8 17 5 5 5 9 9 19 3 3 3 6 6 21 3 3 3 7 7 23 1 1 3 10 10 12 2 2 11 4 4 11 12 12 12 26 26 27 2 3 3 3 4 5 5 5 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 12 9 10 10 13 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 3 11 11 12 13 13 11 14 14 11 25 25 26 27 28 27 28 28 108.9629 114.5403 118.7231 125.8225 103.5289 110.3556 110.6144 109.3265 110.287 109.3577 106.8229 110.7005 109.9852 110.6622 109.0318 109.0606 107.3212 111.4546 110.7822 109.6322 108.747 108.7628 107.3507 111.5234 107.9706 107.4228 109.5825 111.2883 108.9501 110.9153 109.6895 109.022 109.5884 109.3689 108.2075 121.6279 119.963 118.3741 124.6559 130.2634 104.6347 109.2131 117.314 133.473 113.6408 117.9898 128.3218 111.2537 110.5771 108.679 107.6467 109.4334 109.2238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 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 12 4 4 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 2 2 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 1 1 3 3 10 10 13 13 10 10 12 12 2 2 2 11 11 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 4 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 13 11 14 6 21 22 6 21 22 7 23 24 7 23 24 1 11 1 11 11 25 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 12 13 12 13 2 14 2 14 4 25 4 25 26 27 28 26 27 -1.0415 1.4704 -178.5366 55.2821 -65.1612 177.4773 -114.4156 125.1411 7.7796 -54.4918 -175.687 65.9927 114.3555 -6.8397 -125.16 6.4733 -171.3747 -161.9522 20.1997 0.2538 177.9537 54.4692 -66.0855 175.5074 176.7913 56.2366 -62.1705 -65.8472 173.5981 55.191 -54.4263 -175.6576 66.0457 -176.9406 61.8281 -56.4687 65.8714 -55.3599 -173.6567 -54.2925 65.2004 -174.2333 66.8281 -173.6791 -53.1128 -176.2744 -56.7816 63.7848 53.5882 174.8429 -66.6903 175.9981 -62.7472 55.7196 -67.3931 53.8616 172.3284 31.5268 -139.5936 -150.5882 38.2915 -174.2644 5.7442 -1.2569 178.7517 173.0664 -4.3446 0.6071 -176.8039 -75.3652 44.2028 164.0819 104.6257 -135.8063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,5,6,7,8,9,13,12,11,10,4,3,1,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.2,13.1/rA:28O1ONN2CCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s3s6;s3s7;s1s3;s10;s2s11;s4s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.357370 0.000000 2.322807 4.443825 0.000000 4.409749 1.389606 4.494433 0.000000 4.966280 6.583085 2.889334 6.855823 0.000000 4.001406 6.561183 2.460424 6.848557 1.528693 0.000000 4.660782 5.293147 2.463265 5.601531 1.528923 2.521518 0.000000 2.820142 5.860773 1.464313 5.914456 2.524015 1.527049 2.926368 0.000000 3.684978 4.439120 1.470235 4.454014 2.518804 2.922461 1.526203 2.467430 0.000000 1.230505 3.633340 1.403522 3.685236 4.220019 3.592866 3.644872 2.479648 2.558085 0.000000 2.321795 2.220851 2.442887 2.268635 5.060807 4.756363 4.079733 3.796444 2.932913 1.458183 0.000000 3.250680 1.357642 3.349809 2.240484 5.526866 5.340870 4.384376 4.692362 3.602163 2.518468 1.364300 0.000000 3.318383 2.162726 3.413885 1.336196 6.000453 5.853880 4.922359 4.765228 3.594230 2.583350 1.399747 2.183565 0.000000 3.812504 2.401598 3.896565 3.605142 5.539618 5.313541 4.497653 5.026766 4.184583 3.257238 2.612146 1.469201 3.645760 0.000000 5.832440 7.261308 3.870881 7.672352 1.095627 2.162095 2.162314 3.470029 3.466260 5.126649 5.913202 6.201339 6.913540 5.992302 0.000000 5.472008 7.184901 3.325569 7.271373 1.096903 2.157494 2.157996 2.826615 2.818408 4.725788 5.582593 6.214056 6.345978 6.414933 1.763554 0.000000 3.916765 6.333707 2.762545 6.826999 2.152611 1.097347 2.815076 2.154979 3.350809 3.604592 4.693185 5.043780 5.944209 4.740995 2.445950 3.055257 0.000000 4.703013 7.621383 3.404845 7.868288 2.162548 1.095467 3.469270 2.161418 3.905217 4.483554 5.743974 6.385553 6.815612 6.334374 2.516749 2.452902 1.765462 0.000000 5.644391 5.698672 3.409100 5.955101 2.162348 3.468984 1.095346 3.910996 2.161030 4.555256 4.776183 4.992645 5.418297 5.145915 2.515831 2.453808 3.816420 4.296988 0.000000 4.618990 4.917305 2.760955 5.490199 2.154454 2.814808 1.097249 3.348709 2.155599 3.654353 3.957756 3.945548 4.967004 3.739603 2.449831 3.057018 2.665002 3.817565 1.766102 0.000000 3.469318 6.445273 2.075938 6.286426 2.821901 2.170375 3.334200 1.096460 2.727833 3.119409 4.349009 5.399890 5.066592 5.921822 3.830624 2.684184 3.068712 2.484810 4.135131 4.021315 0.000000 2.385164 6.141692 2.118723 6.217976 3.468706 2.157543 3.915199 1.094352 3.412329 2.560313 4.010899 4.918045 5.035533 5.191960 4.293844 3.821052 2.456292 2.502684 4.945487 4.158415 1.766124 0.000000 3.930029 3.562769 2.133631 3.570034 3.460453 3.916250 2.150671 3.416492 1.091581 2.702871 2.488423 2.962384 2.934591 3.712772 4.287595 3.803978 4.170989 4.943369 2.487545 2.460496 3.716996 4.240736 0.000000 4.219704 5.159717 2.078164 4.909305 2.806545 3.317508 2.168856 2.720180 1.096517 3.185605 3.606133 4.466124 3.964010 5.211014 3.817080 2.663560 4.012024 4.113802 2.488343 3.069048 2.520021 3.711756 1.760886 0.000000 3.634071 3.186416 3.717371 2.084880 6.319657 6.164926 5.359120 4.924378 3.896388 3.019541 2.243620 3.243367 1.080261 4.691351 7.311451 6.494534 6.419134 7.042968 5.813316 5.597593 5.002481 5.187641 3.373145 3.976310 0.000000 4.778067 2.654279 4.443987 3.943132 5.642738 5.684789 4.464665 5.598374 4.393012 4.061773 3.332003 2.118543 4.199190 1.094528 5.966808 6.531330 5.114349 6.730197 4.918054 3.611505 6.462335 5.919964 3.809136 5.427778 5.254177 0.000000 4.203743 2.754047 4.769163 4.000285 6.522220 6.153641 5.559275 5.822762 5.214321 3.922788 3.262687 2.116508 4.181606 1.094278 6.948570 7.419318 5.495971 7.121473 6.232848 4.775869 6.747822 5.822614 4.749639 6.220646 5.223075 1.774265 0.000000 3.408384 3.329042 3.400747 4.367491 4.813801 4.435511 4.000195 4.304152 3.872921 2.946787 2.827139 2.129128 4.104393 1.094358 5.214602 5.757861 3.754347 5.408360 4.794621 3.192021 5.291300 4.417197 3.687753 4.939052 5.059051 1.769004 1.771239 0.000000 1.2843452 0.4408784 0.4115604 -9.97720 -9.94115 -9.93938 -9.93019 -9.92205 -9.91418 -9.90566 -9.90152 -9.90136 -1.08689 -0.97057 -0.87029 -0.81296 -0.76793 -0.73936 -0.70738 -0.67492 -0.63504 -0.59498 -0.57986 -0.55334 -0.53552 -0.50174 -0.49004 -0.44469 -0.44231 -0.43116 -0.41843 -0.41557 -0.39667 -0.39324 -0.38837 -0.37990 -0.36563 -0.36134 -0.35612 -0.34820 -0.33446 -0.32398 -0.30431 -0.29569 -0.29257 -0.27780 -0.25244 -0.24152 -0.20915 -0.20459 -0.05566 -0.02841 0.01165 0.05326 0.07087 0.08503 0.08653 0.09186 0.09652 0.10600 0.10948 0.12162 0.13250 0.13743 0.14684 0.14999 0.15227 0.16069 0.16560 0.17920 0.18001 0.19025 0.19354 0.19641 0.19861 0.21700 0.22326 0.23055 0.23813 0.24559 0.25517 0.26228 0.26897 0.28470 0.29741 0.30377 0.31461 0.32667 0.33495 0.33769 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7.189668 2.560656 2.498658 1.783150 0.000000 5.537486 6.472175 3.440250 5.982129 2.197875 3.507723 1.107009 3.941861 2.175652 4.511426 4.869377 5.881135 4.988489 6.731397 2.554811 2.501510 3.855071 4.360954 0.000000 4.352147 5.692281 2.798305 5.604890 2.183702 2.827979 1.107738 3.367830 2.176395 3.532893 4.041265 4.841759 4.640851 5.386846 2.503438 3.095916 2.672663 3.848727 1.784363 0.000000 3.618638 6.680668 2.109804 6.257155 2.826235 2.183548 3.359681 1.110118 2.774178 3.212609 4.427452 5.716222 4.912831 6.464221 3.841926 2.658545 3.090868 2.485782 4.170399 4.051273 0.000000 2.275288 6.188617 2.096159 6.161273 3.508382 2.198663 3.928108 1.101287 3.412672 2.493699 3.969025 4.989580 4.918629 5.372792 4.360931 3.851193 2.484863 2.552603 4.971881 4.162291 1.799787 0.000000 3.925967 4.119111 2.121545 3.534676 3.505844 3.942106 2.181417 3.431372 1.100078 2.671432 2.529899 3.641779 2.469275 4.785776 4.345547 3.854400 4.174001 4.986536 2.520889 2.464010 3.772167 4.209623 0.000000 4.399595 5.581463 2.120972 4.806468 2.854500 3.397915 2.186391 2.796297 1.110590 3.287596 3.695245 5.027505 3.566441 6.157790 3.862697 2.693004 4.083730 4.211551 2.476696 3.090807 2.616012 3.773605 1.790828 0.000000 4.222404 3.259420 3.195515 2.093923 5.502502 5.602045 4.429746 4.511491 2.966457 3.100292 2.286336 3.313188 1.090339 4.778354 6.485399 5.610905 5.921645 6.528939 4.737102 4.764393 4.581395 4.971431 2.355964 2.986072 0.000000 3.917705 2.893108 5.017460 4.197178 6.970289 6.516792 5.998120 6.080625 5.524057 3.900820 3.279097 2.154808 4.282767 1.105782 7.480164 7.831835 5.870002 7.470205 6.680724 5.255986 7.007959 5.957254 4.983311 6.509498 5.329072 0.000000 3.910735 2.668089 5.476921 4.050985 7.915525 7.269936 7.030943 6.499431 6.227209 4.136262 3.414348 2.144725 4.294269 1.103644 8.584590 8.653752 6.751516 8.149806 7.779945 6.480478 7.311185 6.175616 5.718453 7.060199 5.355513 1.783451 0.000000 2.436857 3.359682 4.191808 4.445090 6.441712 5.645313 5.774308 5.002303 5.137791 2.905085 2.818959 2.118638 4.134633 1.100955 7.070362 7.237010 5.054439 6.471403 6.662637 5.205905 5.924326 4.619297 4.892315 6.047748 5.083321 1.801374 1.797296 0.000000 1.3581724 0.4075784 0.3581984 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= 167 167 167 167 167 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5898 LenP2D= 20099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.34D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.244066976083 -647.859000540219 0.385066435864 -648.346057746043 -0.487057205824 -648.472248127666 -0.126190381623 -648.490949281814 -0.018701154147 -648.527949908631 -0.037000626817 -648.529588225789 -0.001638317159 -648.529860891542 -0.000272665752 -648.529923511193 -0.000062619651 -648.529924803920 -0.000001292727 -648.529895926070 0.000028877849 -648.529895635758 0.000000290313 -648.529896245031 -0.000000609273 -648.529896340540 -0.000000095509 -648.529896375798 -0.000000035258 -648.529896378333 -0.000000002535 -648.529896378450 -0.000000000117 -648.529896378481 -0.000000000031 -648.529896378484 -0.000000000003 -648.529896378 19 6.464845664146e+02 -3.356710255066e+03 1.139624237215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 4160749568 MDV= 4059873633 LenX= 4059873633 LenY= 4059844968 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.92770493e+00 1.04530739e+00 3.89935294e-02 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 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 1 1 0.007172820 -0.054387700 0.025282871 -0.023211120 0.022890050 0.018385359 -0.016636897 -0.006394274 0.007241568 -0.025395601 -0.003972420 -0.037733991 0.003110637 0.002284832 0.001495546 0.002635390 0.002534248 0.001201173 0.004089871 0.002725499 0.000439913 0.003397649 -0.003327676 0.001424361 -0.002789001 -0.001090349 0.001221256 0.018693878 0.034920748 -0.020702605 0.011282668 0.008333985 0.000701283 0.015797251 0.003411693 0.024844142 -0.005654496 -0.009505150 -0.024381241 0.005405142 0.002497036 0.008175977 0.004947494 0.004348226 0.002644600 0.003780527 -0.000581473 -0.007206703 -0.002658247 -0.000763788 0.006469646 0.005692337 -0.004411168 0.000593600 -0.000808122 0.006220283 -0.004122418 -0.004104712 0.001610195 0.005760063 0.006423237 -0.002432637 -0.007773240 -0.007117446 -0.003830980 0.001201204 -0.007927860 -0.001878417 0.000503279 0.004590855 0.001441325 -0.009248795 0.000629671 -0.003215303 -0.004755672 -0.001442809 0.006692081 0.001784284 -0.003963100 -0.001127584 0.005902537 0.004059984 -0.002991283 0.000652005 0.054387700 0.012113629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -648.548923457346 -648.548995178192 -0.000071720845 -648.548993519553 0.000001658639 -648.548995631235 -0.000002111682 -648.548876770720 0.000118860515 -648.548876922395 -0.000000151675 -648.548876910617 0.000000011778 -648.548877137618 -0.000000227001 -648.548877173610 -0.000000035992 -648.548877174140 -0.000000000529 -648.548877174268 -0.000000000128 -648.548877174312 -0.000000000045 -648.548877174 12 6.454683180240e+02 -3.315797081282e+03 1.119968163912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 4160749568 MDV= 4059873633 LenX= 4059873633 LenY= 4059844968 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= 14196 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 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 -18.849179 -18.733482 -14.058622 -14.037719 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57.397357 57.388867 57.370078 57.387971 57.390732 80.066608 80.072767 105.844189 105.844436 6.454683180240D+02 PT5662.800S 2017-05-31T06:22:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 H H -0.233270 -0.171690 -0.111234 0.006760 -0.417679 -0.386544 -0.377555 -0.399325 -0.395410 0.124074 0.009065 0.246226 -0.391080 -0.768654 0.228732 0.200331 0.213233 0.212021 0.212291 0.204742 0.214754 0.268266 0.246953 0.217625 0.289348 0.248322 0.262555 0.247143 0.00000 -9.98761 -9.95141 -9.94680 -9.93409 -9.93244 -9.91023 -9.90875 -9.90636 -9.90415 -1.04075 -0.94710 -0.86216 -0.81012 -0.74978 -0.73247 -0.70118 -0.66707 -0.62897 -0.58602 -0.57002 -0.55116 -0.52672 -0.49514 -0.48164 -0.43835 -0.43232 -0.42334 -0.41265 -0.40973 -0.38884 -0.38726 -0.37917 -0.36846 -0.36043 -0.35553 -0.34923 -0.34301 -0.33180 -0.32122 -0.30529 -0.29597 -0.29149 -0.27237 -0.26631 -0.23665 -0.21009 -0.20337 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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 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 -18.84918 -18.73348 -14.05862 -14.03772 -10.01039 -9.98761 -9.95141 -9.94680 -9.93409 -9.93244 -9.91023 -9.90875 -9.90636 -9.90415 -1.04075 -0.94710 -0.86216 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13251 0.85920 0.96915 0.87490 1.30640 1.04391 1.02585 0.45965 0.33823 0.28619 1.13265 0.85893 0.98072 0.91696 1.17500 1.21524 0.94750 0.34354 0.43440 0.20475 1.15922 0.83107 0.82166 0.69991 0.97108 1.03212 1.06702 0.11079 0.21763 0.21443 1.16045 0.82956 0.94952 0.84594 1.02676 0.92928 0.73953 0.17158 0.28342 0.07920 1.17430 0.81429 0.72333 0.62330 0.87736 0.88276 0.89526 0.13553 0.12578 0.15045 1.17429 0.81427 0.72444 0.61838 0.89213 0.87408 0.89437 0.12890 0.09865 0.16082 1.17430 0.81425 0.72468 0.61911 0.85813 0.88030 0.91919 0.05436 0.13535 0.19468 1.17430 0.81423 0.73179 0.63763 0.79355 0.89326 0.95320 0.05388 0.12926 0.21047 1.17431 0.81422 0.73173 0.65074 0.94594 0.82650 0.86402 0.14342 0.10308 0.14246 1.17450 0.81399 0.78410 0.25630 0.87436 0.80220 0.81961 0.08187 0.12791 0.08820 1.17426 0.81399 0.74805 0.44841 0.90255 0.86411 0.88043 0.01482 0.25667 -0.09386 1.17454 0.81387 0.78335 0.36586 0.79192 0.78148 0.91925 0.03756 0.16521 -0.09895 1.17440 0.81401 0.77394 0.50751 0.85465 0.79117 0.95628 0.06965 0.21756 0.17865 1.17413 0.81435 0.72420 0.72193 0.96495 0.94565 0.84704 0.23097 0.20651 0.13600 0.51471 0.25963 0.51276 0.29516 0.51194 0.26903 0.51299 0.28062 0.51277 0.27971 0.51208 0.27966 0.51341 0.27604 0.50732 0.22693 0.51645 0.23796 0.51303 0.27903 0.50872 0.20747 0.50416 0.25265 0.50394 0.24511 0.49922 0.20648 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 28 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 H H -0.296001 -0.209703 -0.124923 -0.015230 -0.402360 -0.380330 -0.374345 -0.391568 -0.396429 0.176955 -0.009421 0.265906 -0.337832 -0.765740 0.225652 0.192084 0.219023 0.206388 0.207524 0.208269 0.210553 0.265747 0.245599 0.207938 0.283806 0.243192 0.250944 0.294302 0.00000 1.73777949e+00 6.24438535e-01 -3.28667970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4170 1.5872 -0.8354 4.7673 -88.8144 -86.1349 -79.9618 3.4245 -9.5799 5.2575 -3.8440 -1.1646 5.0086 3.4245 -9.5799 5.2575 46.8392 -27.8564 -20.4398 -2.2298 -29.5222 22.3310 -17.5708 -3.4585 -11.6799 -5.2649 -3196.7666 -488.1265 -706.7667 52.7921 52.9505 -3.2941 100.5865 104.1601 108.8451 -582.2938 -612.1543 -211.0516 41.5245 43.0534 4.0084 0 -648.5488772 8.391E-9 2.617E-5 -2.8579471,-0.8658147,3.7237618,2.546004,-7.1224527,3.9087873 C01 [X(C10H14N2O2)] 1.7377795 0.6244385 -0.328668 @ -0.000001990 0.000024953 -0.000022814 -0.000066068 0.000018981 -0.000005991 0.000057576 -0.000026486 -0.000013252 0.000088993 -0.000046208 0.000010306 -0.000008171 0.000003111 0.000001731 0.000019610 0.000022991 0.000011533 0.000014452 0.000019316 -0.000005052 -0.000059523 0.000014078 -0.000011364 -0.000020823 -0.000011087 0.000011733 -0.000005847 -0.000013559 0.000010483 -0.000028873 -0.000025503 0.000081471 0.000079871 -0.000023793 -0.000013150 -0.000085748 0.000042988 -0.000066605 0.000004330 0.000002513 0.000008569 -0.000002608 0.000005270 -0.000002360 -0.000002660 0.000007700 0.000001047 0.000002574 0.000004774 -0.000006112 -0.000002846 0.000004348 -0.000002755 -0.000004169 0.000001347 0.000000565 -0.000001546 -0.000005706 -0.000006234 0.000005424 0.000004594 0.000005534 0.000010499 0.000002863 0.000003906 0.000003971 -0.000002573 -0.000003780 0.000002240 0.000003182 0.000004104 0.000017057 -0.000017638 0.000007113 -0.000011944 -0.000013007 0.000004205 -0.000005654 0.000004432 0.000003664 0.000001873 -0.000001882 -0.000006495 180.11919999999992 AuxInfo=1/0/N:14,5,6,7,8,9,13,12,11,10,4,3,1,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.2,13.1/rA:28O1ONN2CCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s3s6;s3s7;s1s3;s10;s2s11;s4s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000065865 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,5,6,7,8,9,13,12,11,10,4,3,1,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.2,13.1/rA:28O1ONN2CCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s3s6;s3s7;s1s3;s10;s2s11;s4s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11550.inp" -scrdir="/scratch/" chk=000065865-Freq.chk nprocshared=8 mem=31GB #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 000065865 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 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 1 1 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 1.0078250 1.0078250 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 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 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| 0.000308 0.000086 0.134156 0.030717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.109902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.8117364570 168 392 168 52 52 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 28 28 28 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 0 180.11919999999992 AuxInfo=1/0/N:14,5,6,7,8,9,13,12,11,10,4,3,1,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.2,13.1/rA:28O1ONN2CCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s3s6;s3s7;s1s3;s10;s2s11;s4s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.293570 0.000000 2.333076 4.728357 0.000000 4.659311 1.478645 4.474118 0.000000 4.809221 7.202501 2.935368 6.905290 0.000000 3.786186 7.001862 2.504085 6.896662 1.546979 0.000000 4.516030 5.998793 2.497431 5.656791 1.546150 2.539236 0.000000 2.787936 6.111445 1.484028 5.907083 2.543335 1.544686 2.945493 0.000000 3.701267 4.946544 1.480887 4.422369 2.559112 2.963301 1.550674 2.494174 0.000000 1.278841 3.713563 1.392756 3.785058 4.172449 3.522270 3.583695 2.475623 2.558725 0.000000 2.403849 2.275659 2.480340 2.337319 5.155113 4.817570 4.174244 3.839049 3.004458 1.494603 0.000000 2.990674 1.395890 3.738178 2.340157 6.255921 5.862613 5.216716 5.014709 4.249423 2.560093 1.395666 0.000000 3.702162 2.221520 3.184890 1.347731 5.694083 5.645456 4.557715 4.602341 3.202625 2.666381 1.444187 2.247679 0.000000 3.180830 2.466566 4.553945 3.738277 6.862143 6.272282 5.969759 5.601537 5.259014 3.277108 2.652742 1.491542 3.730195 0.000000 5.630382 7.985770 3.940919 7.772091 1.105967 2.195688 2.190782 3.508348 3.518950 5.077976 6.033542 7.024909 6.622506 7.503692 0.000000 5.401533 7.742901 3.346299 7.257311 1.110098 2.182233 2.181910 2.828438 2.846190 4.707899 5.662529 6.884743 6.000383 7.635115 1.779361 0.000000 3.544049 6.790793 2.804901 6.912480 2.188495 1.107099 2.833428 2.174175 3.384290 3.466903 4.734312 5.564760 5.762639 5.736766 2.512959 3.098827 0.000000 4.501263 8.018412 3.447683 7.906806 2.196743 1.106561 3.506109 2.174151 3.959276 4.427597 5.800678 6.847498 6.628898 7.189668 2.560656 2.498659 1.783151 0.000000 5.537485 6.472174 3.440250 5.982129 2.197875 3.507722 1.107008 3.941861 2.175651 4.511425 4.869376 5.881134 4.988489 6.731396 2.554811 2.501510 3.855071 4.360954 0.000000 4.352147 5.692281 2.798305 5.604890 2.183702 2.827979 1.107738 3.367829 2.176395 3.532892 4.041264 4.841758 4.640851 5.386845 2.503438 3.095916 2.672662 3.848727 1.784363 0.000000 3.618638 6.680668 2.109804 6.257156 2.826234 2.183548 3.359681 1.110118 2.774178 3.212609 4.427452 5.716222 4.912831 6.464221 3.841926 2.658544 3.090868 2.485781 4.170399 4.051272 0.000000 2.275289 6.188617 2.096159 6.161273 3.508382 2.198663 3.928108 1.101287 3.412672 2.493699 3.969025 4.989580 4.918629 5.372792 4.360931 3.851192 2.484863 2.552603 4.971881 4.162290 1.799787 0.000000 3.925966 4.119110 2.121545 3.534676 3.505844 3.942106 2.181418 3.431371 1.100078 2.671432 2.529898 3.641779 2.469275 4.785776 4.345547 3.854400 4.174001 4.986536 2.520889 2.464010 3.772167 4.209623 0.000000 4.399595 5.581463 2.120972 4.806469 2.854499 3.397915 2.186391 2.796296 1.110589 3.287596 3.695244 5.027505 3.566442 6.157790 3.862697 2.693003 4.083730 4.211551 2.476696 3.090807 2.616012 3.773605 1.790828 0.000000 4.222403 3.259420 3.195514 2.093924 5.502501 5.602045 4.429746 4.511490 2.966457 3.100291 2.286335 3.313188 1.090339 4.778354 6.485399 5.610904 5.921644 6.528939 4.737101 4.764392 4.581395 4.971430 2.355964 2.986072 0.000000 3.917705 2.893108 5.017461 4.197179 6.970290 6.516792 5.998120 6.080626 5.524057 3.900821 3.279098 2.154808 4.282767 1.105782 7.480164 7.831835 5.870002 7.470206 6.680724 5.255986 7.007959 5.957255 4.983311 6.509498 5.329072 0.000000 3.910734 2.668089 5.476921 4.050985 7.915525 7.269935 7.030943 6.499430 6.227209 4.136262 3.414348 2.144725 4.294269 1.103644 8.584590 8.653752 6.751516 8.149807 7.779945 6.480478 7.311185 6.175617 5.718453 7.060199 5.355513 1.783451 0.000000 2.436856 3.359682 4.191808 4.445090 6.441712 5.645312 5.774308 5.002303 5.137791 2.905085 2.818960 2.118638 4.134632 1.100955 7.070362 7.237009 5.054438 6.471403 6.662636 5.205904 5.924326 4.619297 4.892314 6.047748 5.083321 1.801374 1.797296 0.000000 C10H14N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,5,6,7,8,9,13,12,11,10,4,3,1,2/E:(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.2,13.1/rA:28O1ONN2CCCCCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;s2;;s5;s5;s3s6;s3s7;s1s3;s10;s2s11;s4s11;s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3581725 0.4075784 0.3581984 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= 6328 NPrTT= 32214 LenC2= 5898 LenP2D= 20099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.34D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -648.278698578621 -647.625736362718 0.652962215903 -648.266391966169 -0.640655603451 -648.542547772038 -0.276155805869 -648.545494273181 -0.002946501143 -648.548447462487 -0.002953189305 -648.548934839935 -0.000487377448 -648.549014156857 -0.000079316922 -648.549054597960 -0.000040441103 -648.549088874761 -0.000034276802 -648.549124898728 -0.000036023966 -648.549125758928 -0.000000860200 -648.548934677950 0.000191080978 -648.548934697650 -0.000000019701 -648.548934615378 0.000000082273 -648.548935406797 -0.000000791419 -648.548935439832 -0.000000033035 -648.548935444495 -0.000000004663 -648.548935444828 -0.000000000333 -648.548935444850 -0.000000000022 -648.548935444874 -0.000000000024 -648.548935445 21 6.454680193077e+02 -3.315796388987e+03 1.119967697778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289536. IVT= 105910 IEndB= 105910 NGot= 4160749568 MDV= 4059873353 LenX= 4059873353 LenY= 4059844688 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749116 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191909. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 2.26D+02 5.64D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.52D+02 2.76D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 5.05D-01 9.27D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 1.87D-04 1.32D-03. 48 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 2.02D-08 1.18D-05. 5 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 2.00D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 6.20D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.609 3.594 124.281 8.219 7.736 92.854 259.043 10.962 252.750 29.009 23.701 158.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT970.800S 2017-05-31T06:25:10.000+02:00 -18.84918 -18.73349 -14.05863 -14.03775 -10.01041 -9.98761 -9.95142 -9.94681 -9.93409 -9.93245 -9.91024 -9.90875 -9.90636 -9.90416 -1.04075 -0.94710 -0.86217 -0.81012 -0.74978 -0.73247 -0.70119 -0.66707 -0.62897 -0.58603 -0.57002 -0.55117 -0.52672 -0.49515 -0.48165 -0.43836 -0.43233 -0.42334 -0.41265 -0.40974 -0.38884 -0.38727 -0.37918 -0.36846 -0.36043 -0.35554 -0.34924 -0.34301 -0.33180 -0.32122 -0.30529 -0.29597 -0.29149 -0.27237 -0.26631 -0.23665 -0.21010 -0.20338 -0.07162 -0.04992 0.00336 0.03440 0.07881 0.07921 0.08879 0.09222 0.09392 0.10295 0.10706 0.11628 0.13048 0.13554 0.14464 0.15395 0.15566 0.15865 0.16598 0.17260 0.17645 0.18216 0.19056 0.19110 0.19798 0.21098 0.21672 0.23185 0.24136 0.24868 0.26111 0.26558 0.27159 0.27860 0.28837 0.29662 0.30312 0.30525 0.32256 0.33416 0.34609 0.35061 0.35552 0.36482 0.38474 0.39677 0.40506 0.40764 0.42271 0.44308 0.44907 0.45087 0.46331 0.47622 0.48963 0.50728 0.51386 0.51596 0.52841 0.54307 0.57770 0.58756 0.60441 0.66329 0.68644 0.69680 0.70771 0.73935 0.74556 0.79214 0.83819 0.83843 0.84309 0.87478 0.89716 0.90272 0.91187 0.94965 0.96066 0.98946 1.00467 1.01147 1.05734 1.06230 1.06737 1.09090 1.10745 1.11815 1.13303 1.14928 1.17158 1.18258 1.20320 1.21675 1.25535 1.29000 1.34314 1.39041 1.43905 1.48068 1.67084 1.69492 22.30990 22.46655 22.53631 22.56209 22.57265 22.59053 22.61807 22.65292 22.65559 22.69456 31.44081 31.50217 41.47381 41.56347 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 28 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 H H -0.295904 -0.209698 -0.124823 -0.015212 -0.402063 -0.380567 -0.374391 -0.391604 -0.396508 0.176727 -0.009368 0.265880 -0.337906 -0.765681 0.225596 0.192027 0.219080 0.206429 0.207508 0.208297 0.210605 0.265763 0.245611 0.207981 0.283817 0.243188 0.250928 0.294288 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 O O N N C C C C C C C C C C -0.295904 -0.209698 -0.124823 -0.015212 0.015560 0.044942 0.041414 0.084764 0.057085 0.176727 -0.009368 0.265880 -0.054089 0.022724 0.00000 -1.76906748e+00 -3.84860012e-01 4.89957004e-01 1.57609295e+02 3.59374113e+00 1.24280565e+02 8.21944487e+00 7.73600341e+00 9.28542886e+01 -19.7956 -9.3263 -0.0005 -0.0004 0.0001 11.7916 41.6063 60.1913 69.8751 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 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|A|A|A 41.1383 59.9631 69.6876 77.1564 109.3741 180.5549 203.4134 230.0930 256.2774 270.0286 331.1691 375.0737 393.5260 401.3775 442.1792 483.3172 554.0496 587.8795 620.4273 637.4510 690.7159 735.5688 779.1134 801.8051 811.6516 846.4727 864.2741 868.0976 902.7188 913.0539 948.1732 951.6645 996.0414 1037.5524 1050.5197 1086.3631 1089.8263 1121.1915 1152.7842 1157.6395 1168.1366 1211.3558 1226.2450 1240.7629 1255.5767 1280.6032 1312.3000 1330.1157 1338.0802 1343.5144 1350.4780 1367.0552 1394.9771 1419.0762 1439.1519 1453.1365 1455.5454 1456.9576 1463.8750 1465.4627 1470.2022 1474.4338 1550.4551 1592.6299 2958.5459 2966.3569 2970.0820 2985.2641 2990.5026 2992.0889 3039.1188 3047.5656 3057.2620 3077.5449 3093.1980 3096.4590 3120.3272 3209.6478 3.5500 3.6252 2.6722 1.2833 5.0324 2.9539 3.4294 3.4155 4.7714 2.2461 2.7284 2.4043 6.2740 2.4360 3.2123 3.0858 2.3274 7.2241 5.1874 3.6183 5.7247 6.2272 8.6169 1.5152 3.4401 1.5253 2.6363 1.4303 5.1635 3.0487 1.3746 2.0516 2.4489 2.1373 1.5015 1.9990 1.5475 2.4201 1.4517 1.7658 1.5688 4.9413 2.2560 2.3578 1.2872 1.1832 3.1773 1.2763 1.3571 1.4437 1.4368 1.4591 1.2293 3.0081 3.6999 1.1402 1.0904 1.1458 1.0907 1.1091 1.0666 1.1054 7.1331 7.3168 1.0697 1.0687 1.0642 1.0608 1.0612 1.0380 1.0963 1.1024 1.1030 1.0961 1.0942 1.0931 1.0996 1.0965 0.0035 0.0077 0.0076 0.0045 0.0355 0.0567 0.0836 0.1065 0.1846 0.0965 0.1763 0.1993 0.5725 0.2312 0.3700 0.4247 0.4209 1.4710 1.1765 0.8663 1.6092 1.9851 3.0818 0.5739 1.3352 0.6439 1.1603 0.6351 2.4791 1.4975 0.7281 1.0948 1.4315 1.3556 0.9763 1.3900 1.0829 1.7924 1.1366 1.3943 1.2613 4.2721 1.9986 2.1386 1.1956 1.1433 3.2239 1.3304 1.4316 1.5354 1.5439 1.6066 1.4094 3.5691 4.5150 1.4185 1.3610 1.4330 1.3771 1.4033 1.3583 1.4158 10.1029 10.9346 5.5163 5.5406 5.5312 5.5702 5.5916 5.4752 5.9658 6.0327 6.0742 6.1166 6.1682 6.1753 6.3080 6.6553 0.7817 0.5756 2.1876 0.2256 3.7970 5.2408 3.0593 3.9200 2.1345 5.0188 2.9102 4.1014 0.4307 7.0469 0.3280 7.5874 3.4517 2.1317 7.2434 5.3735 0.3353 9.3836 4.2609 0.5041 10.5994 12.6334 13.6102 23.2931 1.8922 1.8869 4.3029 14.4723 67.3729 0.3966 5.7492 42.2550 18.1805 8.2564 4.7827 18.3795 11.4093 28.7821 30.6629 57.4424 2.7295 13.7903 32.3351 0.9080 1.4108 8.3226 2.5899 8.3941 35.5372 105.1953 42.4695 50.0454 10.7852 19.0695 6.3113 12.9458 16.9317 4.3460 218.7211 149.1796 29.1416 47.8818 48.1186 27.0286 29.2189 14.6234 52.1171 34.7603 77.4618 8.3842 5.6865 15.6880 0.1630 0.3984 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 1 1 0.03 0.02 0.10 0.05 0.01 -0.06 0.00 0.04 0.10 -0.03 -0.04 0.06 -0.10 -0.08 -0.14 -0.07 -0.04 -0.01 -0.12 -0.08 -0.08 0.02 0.06 0.07 -0.01 0.01 0.01 0.02 0.02 0.08 0.01 0.00 0.05 0.07 0.03 -0.07 -0.04 -0.04 0.12 0.16 0.09 -0.19 -0.18 -0.16 -0.20 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