Gaussian 09 GINC-KIMIK2075 CBGUSER 000290041 EM64L-G09RevD.01 12-Apr-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 231.11640319999987 0 1 AuxInfo=1/0/N:17,16,9,10,12,14,8,15,11,13,1,7,6,3,5,4,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28FOO1OO1NN2CCCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s6;s8;s2s9;s2s3s8;s6;s5s6s7;s1s12;s4s7s14;s4;s16;s8;s9;s9;s10;s10;s12;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9653.inp" -scrdir="/scratch/" chk=000290041.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290041 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 19 16 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 14 16 16 16 17 17 17 14 10 11 11 15 16 13 8 12 13 13 15 9 11 18 10 19 20 21 22 14 23 15 17 24 25 26 27 28 1.3292 1.4604 1.3864 1.1958 1.3364 1.4929 1.2066 1.478 1.391 1.4897 1.3933 1.3399 1.539 1.5439 1.134 1.5337 1.1072 1.1063 1.1022 1.1031 1.3704 1.0996 1.4483 1.5097 1.1038 1.1033 1.098 1.0996 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 8 8 12 13 6 6 6 9 9 11 8 8 8 10 10 19 2 2 2 9 9 21 2 2 3 6 6 14 5 5 6 1 1 12 4 4 7 4 4 4 17 17 24 16 16 16 26 26 27 2 4 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 16 12 13 13 15 9 11 18 11 18 18 10 19 20 19 20 20 9 21 22 21 22 22 3 8 8 14 23 23 6 7 7 12 15 15 7 14 14 17 24 25 24 25 25 26 27 28 27 28 28 111.7297 117.5371 120.0988 118.1539 121.7467 121.4689 113.5636 111.5154 107.5335 105.0031 110.6939 108.4586 105.8098 110.6778 112.2412 111.5232 111.7529 104.9639 107.684 105.0035 105.0381 114.1125 113.7776 110.3815 119.3915 109.7559 130.8521 118.8005 119.0114 122.1879 116.7421 127.0063 116.2474 121.1581 119.1452 119.6945 121.4541 116.5089 122.0364 102.0479 107.5648 107.5057 114.2167 114.2785 110.4553 111.0163 111.7872 111.692 107.8061 107.7349 106.5723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 16 16 15 15 15 12 12 12 13 13 13 8 8 13 13 8 8 12 12 15 15 13 13 6 6 6 11 11 11 18 18 18 6 6 9 9 18 18 8 8 8 19 19 19 20 20 20 6 6 23 23 1 1 12 12 4 4 4 24 24 24 25 25 25 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 10 10 10 11 11 15 15 16 16 16 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 9 21 22 3 8 7 14 17 24 25 9 11 18 9 11 18 14 23 14 23 5 7 5 7 5 6 4 14 10 19 20 10 19 20 10 19 20 2 3 2 3 2 3 2 21 22 2 21 22 2 21 22 1 15 1 15 4 7 4 7 26 27 28 26 27 28 26 27 28 -1.2497 -123.213 120.3411 -179.1627 0.6283 -0.9827 179.2951 -179.2119 -58.7145 60.2462 67.8049 -50.5874 -169.3685 -112.4861 129.1216 10.3404 -179.971 0.2021 0.3308 -179.4961 1.0373 -179.6591 -179.2588 0.0448 179.2877 0.0665 179.751 -0.5423 -123.0336 116.0073 -0.8979 -0.9524 -121.9115 121.1834 115.8965 -5.0626 -121.9678 123.6467 -56.5941 0.2434 -179.9974 -118.1256 61.6337 1.3336 117.4628 -114.6467 121.743 -122.1278 5.7627 -121.1142 -4.985 122.9055 179.7643 -0.7856 -0.4145 179.0356 0.1057 -179.6147 -179.3555 0.9241 179.534 -60.0447 59.268 63.79 -175.7887 -56.476 -64.7641 55.6572 174.9699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 168 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= 7750 NPrTT= 40293 LenC2= 6827 LenP2D= 22685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.78D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00272 0.00463 0.00638 0.00685 0.01030 0.01066 0.01791 0.01920 0.02022 0.02175 0.02245 0.02362 0.02535 0.03334 0.04383 0.04750 0.05324 0.05382 0.05464 0.05638 0.05703 0.05854 0.05886 0.06216 0.06610 0.06786 0.08336 0.11100 0.11233 0.11388 0.13405 0.14374 0.15999 0.16001 0.16061 0.16219 0.20886 0.21876 0.22256 0.23417 0.23633 0.24982 0.25012 0.25112 0.25126 0.25665 0.26236 0.27228 0.27571 0.28464 0.30442 0.31079 0.31587 0.32632 0.32928 0.33012 0.33274 0.33315 0.33319 0.33446 0.33695 0.33767 0.33862 0.33960 0.34226 0.36109 0.36338 0.37647 0.44636 0.45639 0.46748 0.49924 0.53485 0.56369 0.59322 0.93757 1.06754 RFO step: Lambda=-1.66006615D-07. 1 2 3 0.00224556 0.00000236 0.00000000 0.00000163 0.00000026 0.00000026 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 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 2.64099 2.84526 2.65528 2.34359 2.58162 2.83982 2.38549 2.77820 2.61453 2.76847 2.62766 2.52248 2.92770 2.91937 2.09589 2.91533 2.07965 2.08745 2.07762 2.08598 2.60227 2.06295 2.72280 2.87869 2.08644 2.08640 2.08849 2.08458 2.08448 1.91409 2.04246 2.14511 2.01539 2.12200 2.13016 2.01663 2.00149 1.84075 1.81031 1.89467 1.89676 1.77389 1.95645 1.92194 1.97040 1.93551 1.90317 1.83346 1.85584 1.87403 2.00140 1.96694 1.92204 2.14320 1.88952 2.25047 2.09033 2.07532 2.11702 2.06954 2.18569 2.02794 2.09818 2.11714 2.06771 2.11554 2.03967 2.12797 1.85225 1.88404 1.88555 1.97499 1.97602 1.88688 1.90957 1.93858 1.93831 1.89171 1.89155 1.89292 -0.34640 -2.47486 1.75123 3.11658 -0.02420 -0.01273 3.12643 3.13446 -1.02642 1.01012 1.55255 -0.55221 -2.63829 -1.54965 2.62877 0.54269 -3.09905 0.07645 0.00080 -3.10688 -0.01497 3.12043 -3.11775 0.01765 3.11372 -0.02121 -3.13730 0.00685 -2.77119 1.40333 -0.71871 -0.56555 -2.67422 1.48692 1.44939 -0.65928 -2.78133 2.59678 -0.54393 0.38161 -2.75910 -1.63185 1.51062 0.55917 2.58996 -1.47575 2.65804 -1.59435 0.62313 -1.48348 0.54732 2.76480 -3.13852 -0.01578 -0.03167 3.09107 -0.00395 3.13519 -3.12647 0.01267 3.13871 -1.05679 1.05139 1.07573 -3.11977 -1.01159 -1.07907 1.00862 3.11680 0.00004 -0.00007 -0.00012 -0.00012 -0.00008 -0.00003 0.00004 -0.00004 0.00002 -0.00001 0.00005 0.00007 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00007 0.00002 -0.00009 0.00006 0.00003 -0.00005 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00004 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00024 -0.00004 -0.00030 -0.00003 0.00003 -0.00012 0.00021 0.00018 0.00004 -0.00007 0.00009 0.00007 -0.00012 -0.00007 0.00001 0.00007 0.00006 -0.00003 0.00009 -0.00015 0.00005 -0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00040 0.00001 0.00000 -0.00008 0.00008 -0.00009 -0.00035 0.00031 0.00007 0.00009 -0.00010 -0.00004 0.00020 -0.00009 0.00016 -0.00004 0.00000 -0.00019 -0.00004 -0.00003 -0.00013 -0.00045 0.00051 0.00012 -0.00001 -0.00017 0.00018 -0.00016 0.00007 0.00008 -0.00004 -0.00002 0.00005 -0.00018 0.00004 0.00014 -0.00002 0.00004 -0.00002 -0.00003 0.00008 0.00004 -0.00005 -0.00007 0.00004 0.00011 0.00001 0.00001 -0.00003 -0.00003 -0.00006 0.00145 0.00201 0.00195 -0.00148 -0.00119 0.00009 0.00019 0.00010 0.00006 0.00017 0.00201 0.00191 0.00173 0.00177 0.00167 0.00149 0.00006 0.00026 0.00031 0.00051 0.00010 -0.00025 -0.00013 -0.00048 -0.00004 0.00034 0.00008 -0.00003 0.00006 0.00004 0.00024 0.00031 0.00028 0.00048 0.00026 0.00024 0.00044 0.00035 0.00066 0.00052 0.00083 0.00061 0.00092 -0.00109 -0.00139 -0.00116 -0.00110 -0.00140 -0.00117 -0.00137 -0.00168 -0.00145 -0.00007 0.00001 -0.00028 -0.00020 -0.00018 -0.00008 -0.00026 -0.00016 0.00008 0.00012 0.00005 0.00004 0.00007 0.00000 0.00008 0.00011 0.00004 -0.00009 -0.00011 -0.00013 -0.00005 -0.00016 -0.00003 -0.00011 -0.00010 0.00003 0.00000 0.00002 0.00009 0.00001 0.00007 0.00000 0.00004 -0.00002 0.00004 -0.00003 0.00001 -0.00002 -0.00001 -0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00009 0.00008 -0.00004 0.00000 0.00006 -0.00012 0.00002 0.00012 0.00018 -0.00007 -0.00003 -0.00025 0.00008 -0.00002 -0.00005 0.00023 -0.00012 -0.00011 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00005 -0.00002 0.00002 0.00000 -0.00006 -0.00010 0.00015 0.00004 -0.00006 0.00002 0.00013 -0.00014 0.00000 -0.00009 -0.00001 0.00010 -0.00002 -0.00003 -0.00005 0.00003 0.00002 0.00004 0.00007 -0.00002 0.00001 0.00001 0.00001 -0.00007 0.00045 0.00042 0.00046 0.00002 -0.00038 0.00016 -0.00004 0.00009 0.00009 0.00010 0.00172 0.00170 0.00182 0.00131 0.00129 0.00141 -0.00037 -0.00003 0.00006 0.00040 -0.00009 0.00015 -0.00049 -0.00025 0.00046 0.00020 -0.00018 0.00003 0.00001 -0.00029 -0.00010 0.00013 -0.00017 0.00002 -0.00020 -0.00050 -0.00032 0.00020 -0.00022 0.00015 -0.00027 0.00033 -0.00010 -0.00032 -0.00026 -0.00034 -0.00019 -0.00013 -0.00021 -0.00026 -0.00019 -0.00028 0.00038 0.00017 0.00002 -0.00018 -0.00023 -0.00043 -0.00002 -0.00023 0.00019 0.00023 0.00013 0.00023 0.00027 0.00017 0.00013 0.00017 0.00007 0.00014 -0.00015 -0.00044 -0.00007 -0.00013 -0.00014 0.00010 0.00009 0.00007 -0.00007 0.00011 0.00015 -0.00012 0.00000 0.00000 0.00011 0.00004 0.00001 0.00006 -0.00013 0.00003 -0.00003 -0.00009 -0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00003 0.00049 0.00009 -0.00004 -0.00008 0.00014 -0.00021 -0.00033 0.00043 0.00025 0.00003 -0.00013 -0.00029 0.00028 -0.00012 0.00011 0.00018 -0.00011 -0.00030 -0.00001 0.00000 -0.00013 -0.00045 0.00050 0.00007 -0.00004 -0.00015 0.00018 -0.00022 -0.00003 0.00023 0.00001 -0.00008 0.00007 -0.00005 -0.00009 0.00014 -0.00011 0.00003 0.00008 -0.00005 0.00004 -0.00001 -0.00002 -0.00005 0.00008 0.00018 -0.00001 0.00002 -0.00003 -0.00003 -0.00014 0.00190 0.00243 0.00242 -0.00147 -0.00157 0.00024 0.00014 0.00018 0.00016 0.00027 0.00373 0.00360 0.00354 0.00308 0.00296 0.00290 -0.00031 0.00024 0.00037 0.00091 0.00001 -0.00010 -0.00062 -0.00073 0.00042 0.00053 -0.00011 0.00000 0.00007 -0.00025 0.00013 0.00044 0.00011 0.00050 0.00006 -0.00027 0.00012 0.00055 0.00044 0.00067 0.00056 0.00093 0.00082 -0.00141 -0.00165 -0.00150 -0.00129 -0.00153 -0.00138 -0.00163 -0.00187 -0.00173 0.00031 0.00018 -0.00025 -0.00038 -0.00041 -0.00051 -0.00028 -0.00039 0.00028 0.00035 0.00018 0.00026 0.00034 0.00017 0.00021 0.00028 0.00011 2.64113 2.84511 2.65485 2.34352 2.58149 2.83968 2.38559 2.77829 2.61460 2.76840 2.62777 2.52263 2.92759 2.91937 2.09589 2.91544 2.07970 2.08746 2.07767 2.08584 2.60230 2.06292 2.72272 2.87869 2.08642 2.08640 2.08847 2.08461 2.08451 1.91459 2.04255 2.14507 2.01531 2.12214 2.12996 2.01630 2.00192 1.84100 1.81034 1.89454 1.89647 1.77416 1.95633 1.92204 1.97059 1.93539 1.90287 1.83345 1.85584 1.87390 2.00095 1.96744 1.92211 2.14317 1.88937 2.25065 2.09012 2.07529 2.11725 2.06955 2.18561 2.02801 2.09813 2.11704 2.06785 2.11543 2.03970 2.12805 1.85220 1.88408 1.88555 1.97497 1.97597 1.88696 1.90974 1.93857 1.93833 1.89169 1.89153 1.89278 -0.34449 -2.47243 1.75365 3.11511 -0.02577 -0.01249 3.12657 3.13465 -1.02626 1.01039 1.55628 -0.54861 -2.63474 -1.54657 2.63173 0.54559 -3.09936 0.07669 0.00117 -3.10597 -0.01496 3.12033 -3.11837 0.01692 3.11414 -0.02068 -3.13741 0.00685 -2.77111 1.40308 -0.71858 -0.56512 -2.67411 1.48741 1.44945 -0.65955 -2.78121 2.59733 -0.54349 0.38228 -2.75854 -1.63092 1.51144 0.55776 2.58831 -1.47725 2.65675 -1.59588 0.62175 -1.48511 0.54544 2.76307 -3.13821 -0.01560 -0.03193 3.09069 -0.00436 3.13468 -3.12676 0.01228 3.13898 -1.05644 1.05157 1.07599 -3.11943 -1.01142 -1.07886 1.00890 3.11691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000026 0.009886 0.002245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.721738e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 14 16 16 16 17 17 17 14 10 11 11 15 16 13 8 12 13 13 15 9 11 18 10 19 20 21 22 14 23 15 17 24 25 26 27 28 1.3976 1.5056 1.4051 1.2402 1.3661 1.5028 1.2623 1.4702 1.3835 1.465 1.3905 1.3348 1.5493 1.5449 1.1091 1.5427 1.1005 1.1046 1.0994 1.1039 1.3771 1.0917 1.4408 1.5233 1.1041 1.1041 1.1052 1.1031 1.1031 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 15 8 8 12 13 6 6 6 9 9 11 8 8 8 10 10 19 2 2 2 9 9 21 2 2 3 6 6 14 5 5 6 1 1 12 4 4 7 4 4 4 17 17 24 16 16 16 26 26 27 2 4 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 16 12 13 13 15 9 11 18 11 18 18 10 19 20 19 20 20 9 21 22 21 22 22 3 8 8 14 23 23 6 7 7 12 15 15 7 14 14 17 24 25 24 25 25 26 27 28 27 28 28 109.6695 117.0241 122.906 115.4731 121.5814 122.0493 115.5446 114.6769 105.4671 103.7234 108.5567 108.6762 101.6362 112.0964 110.1188 112.8957 110.8964 109.0434 105.0497 106.3317 107.3742 114.6718 112.6973 110.125 122.7964 108.2612 128.9423 119.7672 118.9073 121.2962 118.5758 125.2309 116.1922 120.2171 121.3029 118.471 121.2117 116.8645 121.9236 106.1259 107.9474 108.0343 113.1584 113.2178 108.1101 109.4101 111.0724 111.0569 108.3873 108.3779 108.4561 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 16 16 15 15 15 12 12 12 13 13 13 8 8 13 13 8 8 12 12 15 15 13 13 6 6 6 11 11 11 18 18 18 6 6 9 9 18 18 8 8 8 19 19 19 20 20 20 6 6 23 23 1 1 12 12 4 4 4 24 24 24 25 25 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 10 10 10 11 11 15 15 16 16 16 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 15 15 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 9 21 22 3 8 7 14 17 24 25 9 11 18 9 11 18 14 23 14 23 5 7 5 7 5 6 4 14 10 19 20 10 19 20 10 19 20 2 3 2 3 2 3 2 21 22 2 21 22 2 21 22 1 15 1 15 4 7 4 7 26 27 28 26 27 28 26 27 -19.8471 -141.7989 100.3382 178.5669 -1.3865 -0.7295 179.1311 179.5916 -58.8094 57.8755 88.9548 -31.6393 -151.1628 -88.7885 150.6175 31.094 -177.5627 4.3804 0.0456 -178.0112 -0.8578 178.7873 -178.6337 1.0114 178.4031 -1.2153 -179.7543 0.3923 -158.7772 80.405 -41.1793 -32.4039 -153.2217 85.194 83.0438 -37.7741 -159.3583 148.7847 -31.1649 21.8647 -158.0849 -93.4982 86.5522 32.0379 148.3938 -84.554 152.2946 -91.3495 35.7027 -84.9969 31.359 158.4112 -179.8239 -0.9043 -1.8146 177.105 -0.2263 179.6332 -179.1336 0.7259 179.8346 -60.5496 60.2401 61.6348 -178.7494 -57.9598 -61.8262 57.7896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.11640319999987 AuxInfo=1/0/N:17,16,9,10,12,14,8,15,11,13,1,7,6,3,5,4,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28FOO1OO1NN2CCCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s6;s8;s2s9;s2s3s8;s6;s5s6s7;s1s12;s4s7s14;s4;s16;s8;s9;s9;s10;s10;s12;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.713453 0.000000 5.367977 2.231372 0.000000 2.692403 7.258055 6.448009 0.000000 5.365780 5.100723 4.370285 4.658544 0.000000 3.604977 3.479525 3.092829 4.092516 2.300544 0.000000 3.626429 5.908120 5.061915 2.334502 2.328231 2.448711 0.000000 4.837421 2.398498 2.495764 5.570366 2.739370 1.477983 3.791370 0.000000 5.343293 2.417799 3.624871 6.354926 3.759507 2.524174 4.746198 1.538968 0.000000 5.876672 1.460400 3.474485 7.362730 5.083871 3.561342 5.964758 2.450867 1.533695 0.000000 5.141542 1.386363 1.195761 6.305838 3.973085 2.498400 4.804707 1.543947 2.445893 2.356678 0.000000 2.351527 3.687312 3.453167 3.621163 3.570928 1.390990 2.838533 2.486218 3.153419 3.834670 2.972189 0.000000 4.163112 4.823330 4.094052 3.614429 1.206555 1.489686 1.393275 2.545846 3.598676 4.857776 3.703465 2.516861 0.000000 1.329199 5.034107 4.562464 2.368851 4.037089 2.376871 2.439618 3.734401 4.407472 5.170848 4.267073 1.370397 2.835789 0.000000 2.395754 6.000011 5.251817 1.336392 3.518945 2.758325 1.339867 4.235639 5.066498 6.098458 5.026881 2.437648 2.384437 1.448342 0.000000 4.185271 8.372277 7.409504 1.492928 4.908061 5.012985 2.731842 6.448093 7.301327 8.454081 7.310240 4.857985 4.123015 3.742816 2.420656 0.000000 4.732121 9.574402 8.620186 2.334276 6.410725 6.331521 4.186580 7.797046 8.595453 9.673375 8.567884 5.955031 5.578309 4.685315 3.601075 1.509676 0.000000 5.698676 3.131673 2.874163 5.998980 2.218008 2.116691 3.924724 1.134044 2.210869 3.198223 2.185994 3.392915 2.542266 4.488510 4.679497 6.652902 8.087686 0.000000 6.284930 3.191535 4.350521 7.009332 3.820929 3.239338 5.200692 2.190346 1.107179 2.196369 3.218273 4.096186 3.974335 5.270630 5.727390 7.801403 9.155725 2.332644 0.000000 4.800533 3.188802 4.361465 5.863850 3.973481 2.569990 4.510598 2.209316 1.106270 2.198555 3.226626 2.888741 3.596618 3.966412 4.662537 6.858909 8.071437 2.981018 1.755622 0.000000 5.640282 2.044772 4.099354 7.435947 5.810228 4.016080 6.342236 3.217839 2.224485 1.102223 3.065490 3.921922 5.401641 5.161228 6.258265 8.640990 9.748455 4.125614 2.981290 2.395702 0.000000 6.977788 2.045895 4.077611 8.387036 5.692574 4.478036 6.854942 3.194946 2.221133 1.103141 3.047428 4.899224 5.657304 6.241897 7.102109 9.419216 10.681016 3.659278 2.386957 2.984384 1.810731 0.000000 2.651980 3.084529 3.283569 4.531438 4.449325 2.151196 3.937897 2.684278 3.045757 3.287516 2.736789 1.099621 3.507098 2.166245 3.455237 5.856816 6.851216 3.762267 4.119353 2.821250 3.161407 4.385836 0.000000 4.635547 8.303408 7.086570 2.107535 4.617649 4.982856 2.666988 6.350434 7.389912 8.527012 7.127228 5.004671 3.964623 4.037621 2.681220 1.103761 2.205544 6.425080 7.865876 7.106512 8.826651 9.456206 6.033236 0.000000 4.644955 8.453561 7.675994 2.106462 4.624945 5.003578 2.674061 6.375487 7.089943 8.365340 7.431381 5.025799 3.979082 4.050543 2.690801 1.103350 2.205966 6.503727 7.460935 6.593620 8.584321 9.277839 6.059058 1.812975 0.000000 5.818952 10.491848 9.463898 3.328903 6.959842 7.169355 4.878734 8.609304 9.436849 10.581172 9.433894 6.920492 6.261868 5.697548 4.510654 2.161859 1.097984 8.795477 9.922100 8.936493 10.710146 11.560119 7.858917 2.589235 2.595974 0.000000 4.626891 9.751775 9.024324 2.579881 6.856286 6.578296 4.601682 8.045937 8.670995 9.730191 8.861381 6.070858 5.960004 4.762248 3.858848 2.172659 1.099577 8.435090 9.244391 8.024305 9.699322 10.752474 6.892156 3.118551 2.553282 1.775676 0.000000 4.604757 9.616110 8.534198 2.571901 6.848378 6.555443 4.593180 8.019313 8.903439 9.856662 8.606461 6.043996 5.945750 4.740905 3.844378 2.171819 1.100022 8.370533 9.558632 8.431238 9.898549 10.893909 6.859203 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13092 0.86134 1.02624 0.90493 1.39520 1.14598 1.40398 0.45918 0.31912 0.48759 1.13241 0.85924 0.95861 0.86730 1.17935 1.21209 1.03352 0.34627 0.40416 0.19541 1.13247 0.85917 0.97999 0.82366 1.19005 1.12802 1.08812 0.39515 0.37208 0.17475 1.13233 0.85929 0.95085 0.88737 1.00014 1.18379 1.25871 0.14425 0.35288 0.44722 1.13242 0.85926 0.97117 0.83239 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0.22727 0.48835 0.19761 0.51049 0.22175 0.50995 0.23135 0.51603 0.24871 0.51479 0.24178 0.50493 0.21091 0.51149 0.24664 0.51199 0.24891 0.50966 0.27373 0.50968 0.25551 0.50924 0.25357 -0.3441 -1.6732 -4.6142 4.9203 -79.4350 -110.8832 -101.1543 -1.6464 -16.7252 2.6782 17.7225 -13.7257 -3.9968 -1.6464 -16.7252 2.6782 -70.7883 -42.6079 -16.2691 18.8836 32.4549 -53.4952 -14.2523 -3.7763 2.6676 5.8062 -4479.9066 -954.9783 -478.0601 20.0595 -197.3099 12.6290 29.4278 -40.2467 15.3115 -968.9100 -925.0004 -205.6620 33.5295 -4.0760 12.8283 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 0 231.11640319999987 AuxInfo=1/0/N:17,16,9,10,12,14,8,15,11,13,1,7,6,3,5,4,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28FOO1OO1NN2CCCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s6;s8;s2s9;s2s3s8;s6;s5s6s7;s1s12;s4s7s14;s4;s16;s8;s9;s9;s10;s10;s12;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.278425 0.000000 4.929809 2.323820 0.000000 2.784406 7.648083 6.425674 0.000000 5.492450 5.015007 4.807386 4.708589 0.000000 3.668738 3.656313 3.023665 4.116571 2.347117 0.000000 3.697050 6.061145 5.197996 2.353308 2.356302 2.424465 0.000000 4.912341 2.391930 2.516558 5.584287 2.710016 1.470160 3.738916 0.000000 5.666995 2.419348 3.624304 6.381914 3.386498 2.554596 4.570595 1.549275 0.000000 6.731778 1.505648 3.567540 7.752110 4.606318 3.741840 5.961847 2.396750 1.542726 0.000000 5.179772 1.405114 1.240175 6.444797 4.146895 2.538587 4.917674 1.544863 2.433609 2.380236 0.000000 2.405533 4.102363 3.057366 3.642807 3.610222 1.383550 2.804268 2.507113 3.405179 4.463868 2.960027 0.000000 4.232182 4.865780 4.293467 3.638705 1.262348 1.465014 1.390496 2.481992 3.359847 4.690349 3.806800 2.486667 0.000000 1.397552 5.479007 4.269617 2.391928 4.094916 2.387955 2.427314 3.756860 4.595794 5.781750 4.314667 1.377064 2.834962 0.000000 2.474193 6.316254 5.201676 1.366134 3.559180 2.751686 1.334836 4.218472 5.059928 6.408759 5.123697 2.421584 2.384350 1.440846 0.000000 4.287043 8.667211 7.532846 1.502767 4.920798 5.020393 2.747775 6.429999 7.196251 8.628256 7.469409 4.868928 4.134826 3.765015 2.447497 0.000000 4.937353 10.011506 8.768687 2.418785 6.443806 6.404897 4.237461 7.847318 8.595819 10.026592 8.799966 6.057201 5.627928 4.802349 3.697223 1.523338 0.000000 5.675676 2.921060 3.015341 5.946538 2.251240 2.064258 3.853580 1.109098 2.173482 2.811229 2.171182 3.317436 2.492295 4.422549 4.604325 6.586226 8.063176 0.000000 6.267292 3.366056 4.567385 6.549451 3.047497 3.015588 4.562651 2.212257 1.100505 2.216343 3.384091 4.064146 3.347266 5.090779 5.272788 7.160171 8.596411 2.411474 0.000000 5.157203 2.887121 3.938655 6.106833 3.943809 2.708170 4.611893 2.190383 1.104631 2.194511 2.887499 3.158456 3.630940 4.248847 4.861637 7.036992 8.342122 3.070978 1.795722 0.000000 7.214434 2.099209 4.305036 8.418035 5.538477 4.566570 6.763953 3.352348 2.237125 1.099428 3.208070 5.106008 5.562867 6.391629 7.112365 9.350296 10.701843 3.882351 2.824462 2.457930 0.000000 7.582327 2.116141 4.087430 8.368116 4.684542 4.306888 6.389642 2.872276 2.216459 1.103851 2.947657 5.230732 5.035928 6.533497 7.010151 9.117747 10.570232 2.859204 2.476455 3.104611 1.806199 0.000000 2.661938 3.629403 2.549153 4.542937 4.481645 2.136856 3.895171 2.725489 3.493867 4.243477 2.615051 1.091665 3.468305 2.156350 3.428791 5.860614 6.957143 3.683515 4.368867 3.147093 4.757618 5.119026 0.000000 4.735011 8.604012 7.359795 2.121292 4.625710 4.985266 2.683947 6.327921 7.253590 8.622088 7.350358 5.009578 3.977403 4.057691 2.707430 1.104095 2.205105 6.319652 7.200480 7.256594 9.440126 9.007071 6.025742 0.000000 4.752296 8.605868 7.753858 2.122405 4.587483 4.982977 2.662492 6.313583 6.882385 8.375870 7.512155 5.017693 3.956301 4.063391 2.702239 1.104076 2.205818 6.445826 6.701861 6.715630 9.058330 8.832949 6.051086 1.787695 0.000000 6.014950 10.825565 9.632283 3.392218 6.900589 7.179171 4.871343 8.582727 9.311689 10.765745 9.619586 6.975486 6.241776 5.781155 4.566181 2.158930 1.105183 8.695255 9.208970 9.119776 11.469303 11.238655 7.923267 2.552732 2.554808 0.000000 4.865420 10.206493 9.079784 2.673126 6.900014 6.675375 4.659379 8.120798 8.721600 10.173894 9.064664 6.205058 6.020122 4.908389 3.968835 2.178483 1.103112 8.457730 8.738608 8.335179 10.753952 10.797192 7.039946 3.117930 2.553957 1.790926 0.000000 4.845604 10.202641 8.742799 2.670260 6.924461 6.675086 4.670367 8.129996 9.015870 10.375754 8.928586 6.196056 6.032584 4.901135 3.970400 2.178248 1.103058 8.360162 9.125507 8.775374 11.075736 10.938416 7.015502 2.553845 3.118202 1.790776 1.789976 0.000000 1.0539787 0.2354195 0.2071451 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= 185 185 185 185 185 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 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= 7750 NPrTT= 40293 LenC2= 6799 LenP2D= 22490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.86D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -896.465497762363 -895.729800868793 0.735696893569 -896.332379673555 -0.602578804761 -896.686289227930 -0.353909554376 -896.773282467531 -0.086993239600 -896.802340487249 -0.029058019718 -896.808439513372 -0.006099026124 -896.808979287421 -0.000539774048 -896.809043210851 -0.000063923431 -896.809060087208 -0.000016876357 -896.809052026448 0.000008060760 -896.809051795761 0.000000230687 -896.809052281618 -0.000000485857 -896.809052302642 -0.000000021023 -896.809052340510 -0.000000037869 -896.809052341773 -0.000000001263 -896.809052341994 -0.000000000220 -896.809052342066 -0.000000000073 -896.809052342039 0.000000000027 -896.809052342 19 8.936338857161e+02 -4.563152322819e+03 1.541777159790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35383909e-01 -6.58280692e-01 -1.81537607e+00 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 9 8 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 -0.017320279 -0.054208028 0.002342980 0.008210832 -0.006990968 0.000768949 -0.019524806 0.007591428 0.069916613 -0.009137645 -0.006944390 0.000579790 0.021194448 0.073532906 -0.004269063 -0.003231460 -0.004563070 0.005031472 -0.002218156 -0.004866791 0.000908646 -0.002292266 0.015248197 -0.000079392 -0.003045877 0.008708461 -0.018132570 0.013967654 -0.008479396 -0.006612713 0.007784930 -0.000513506 -0.045962767 0.005806314 0.011271113 -0.000864235 -0.011828052 -0.066775913 0.003014999 0.007298309 0.041315528 -0.001462062 0.029305625 0.010412102 -0.002066586 0.000797449 -0.005542365 0.000337657 -0.012227277 -0.000721909 0.000822739 -0.007555101 -0.017471626 -0.000648003 0.000444360 -0.002199112 0.002726661 -0.000390882 -0.000413633 0.004263326 0.001485344 0.001458856 -0.005292281 -0.001373484 -0.001233981 -0.005043796 -0.003455898 0.002272585 0.000416226 -0.001176347 0.002216103 -0.002073569 -0.001140915 0.002593444 0.001790090 -0.003312827 0.003761311 -0.000014998 0.001274915 0.000081579 -0.003549255 0.001661093 0.000461075 0.003151142 0.073532906 0.017643400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -896.829845038862 -896.829954567329 -0.000109528467 -896.829953927250 0.000000640079 -896.829955122231 -0.000001194981 -896.829947963386 0.000007158845 -896.829947890039 0.000000073347 -896.829948097139 -0.000000207100 -896.829948174477 -0.000000077338 -896.829948189334 -0.000000014857 -896.829948189567 -0.000000000232 -896.829948189643 -0.000000000076 -896.829948189686 -0.000000000043 -896.829948190 12 8.929273699655e+02 -4.536175162202e+03 1.528725290115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 V V V V V V V V V V -24.297745 -18.831352 -18.824882 -18.788329 -18.751612 -14.093195 -14.020100 -10.055483 -10.044277 -10.036683 -10.015816 -9.992590 -9.992347 -9.988973 -9.966053 -9.945448 -9.901036 -1.128006 -1.033687 -1.012784 -0.983636 -0.968057 -0.915480 -0.866748 -0.771537 -0.741744 -0.715209 -0.689268 -0.640685 -0.618098 -0.592776 -0.579661 -0.549228 -0.533812 -0.506870 -0.495102 -0.488497 -0.474224 -0.457866 -0.444687 -0.439399 -0.426190 -0.422239 -0.405636 -0.397760 -0.384444 -0.382989 -0.380594 -0.367325 -0.361395 -0.357259 -0.349019 -0.340573 -0.331415 -0.318467 -0.316590 -0.316089 -0.278487 -0.258029 -0.253797 -0.244985 -0.234137 -0.218758 -0.099380 -0.076143 -0.050344 0.004863 0.010943 0.042243 0.052077 0.056568 0.071878 0.081166 0.086478 0.093356 0.104433 0.111100 0.113089 0.126130 0.137973 0.144925 0.157438 0.159132 0.164088 0.183632 0.184407 0.187134 0.188932 0.198454 0.205446 0.212514 0.232901 0.237447 0.241301 0.246907 0.258629 0.264935 0.267379 0.273681 0.279779 0.283584 0.285072 0.288543 0.299880 0.308976 0.310734 0.329068 0.341104 0.350445 0.359854 0.362692 0.367717 0.382284 0.389786 0.415400 0.423153 0.441354 0.444676 0.452001 0.453687 0.471403 0.481591 0.502918 0.519890 0.524505 0.558135 0.572755 0.605094 0.631010 0.653723 0.682136 0.716653 0.739580 0.740014 0.766637 0.777057 0.788318 0.794458 0.810133 0.822567 0.837819 0.855023 0.863114 0.867935 0.877075 0.897058 0.931077 0.938422 0.945417 0.956153 0.957967 0.976539 0.997720 1.028061 1.030991 1.046921 1.060437 1.065266 1.080535 1.083153 1.090856 1.133815 1.145512 1.200601 1.211393 1.232998 1.261973 1.338912 1.407428 1.495992 1.621177 1.694717 1.715913 1.767851 1.923779 22.270116 22.380070 22.401777 22.469349 22.489548 22.523433 22.542455 22.605897 22.615502 22.640725 31.458042 31.512316 41.465872 41.524790 41.531189 41.547402 52.969560 37.167705 29.115868 29.115406 29.116723 29.117340 22.045148 22.044494 15.955999 15.958584 15.955667 15.955579 15.954251 15.956949 15.958744 15.959496 15.956314 15.956343 3.657426 2.455013 2.474000 2.298079 2.732463 2.277768 2.082291 1.758367 1.876212 1.595824 1.780077 1.694170 1.868801 1.674142 1.602664 1.725298 1.648200 2.004337 1.771948 1.322324 2.229106 1.282394 1.414208 1.330762 1.688277 1.428916 1.968819 1.740523 1.712066 1.931913 2.197139 1.880768 1.551851 1.490938 2.602291 1.475770 2.202406 1.641244 1.532716 2.093716 2.336899 2.247058 2.211242 2.095618 2.440019 2.147015 1.940756 2.317279 2.156865 2.616000 2.134792 1.939858 2.339718 2.025311 1.633346 1.315438 1.277666 1.491542 1.307923 2.255007 1.779943 2.077389 2.015662 1.960063 1.119446 1.107860 1.351669 1.413227 1.177876 1.676825 1.628357 1.625549 1.400275 1.488731 1.893896 1.384433 1.546419 1.975788 1.845549 1.484415 1.627055 1.589067 2.006393 1.943028 1.575799 1.392433 1.867699 1.691905 2.228247 1.553200 2.246949 1.893863 1.981534 2.120758 1.906382 2.018068 2.411458 1.975925 2.445679 2.058337 2.365649 1.944266 1.884862 1.984486 2.969864 2.598074 3.069224 3.206315 2.227111 2.047494 2.314496 2.238879 2.392013 2.308882 2.402406 2.753423 2.376298 2.665829 2.704130 2.672254 2.660815 2.716241 2.618994 2.792221 2.916012 2.811703 2.730839 2.918798 2.936224 2.961481 3.016549 3.061700 2.925551 2.820024 2.853300 2.899028 2.953567 2.820475 2.810018 2.761760 2.531484 2.706362 2.609470 2.805814 3.098172 2.780679 3.016397 2.960933 2.879261 2.729722 3.163176 3.982371 3.785439 4.996399 5.103632 5.371223 5.398533 6.419221 57.402654 57.406438 57.397938 57.407062 57.403764 57.399566 57.397564 57.378746 57.382384 57.393799 80.073421 80.071363 105.849672 105.842206 105.841457 105.843660 135.434456 8.929273699655D+02 PT2823.700S 2018-04-12T19:57:30.000+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 F O 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 -0.134489 -0.188364 -0.143452 -0.216832 -0.202710 -0.230452 -0.065961 -0.232149 -0.468253 -0.318566 0.167993 -0.157675 0.079713 0.141354 0.109184 -0.228794 -0.683479 0.314044 0.267759 0.258698 0.235263 0.243427 0.284163 0.241869 0.239102 0.216607 0.234813 0.237187 0.00000 -14.09319 -14.02010 -10.05548 -10.04428 -10.03668 -10.01582 -9.99259 -9.99235 -9.98897 -9.96605 -9.94545 -9.90104 -1.12801 -1.03369 -1.01278 -0.98364 -0.96806 -0.91548 -0.86675 -0.77154 -0.74174 -0.71521 -0.68927 -0.64069 -0.61810 -0.59278 -0.57966 -0.54923 -0.53381 -0.50687 -0.49510 -0.48850 -0.47422 -0.45787 -0.44469 -0.43940 -0.42619 -0.42224 -0.40564 -0.39776 -0.38444 -0.38299 -0.38059 -0.36732 -0.36140 -0.35726 -0.34902 -0.34057 -0.33142 -0.31847 -0.31659 -0.31609 -0.27849 -0.25803 -0.25380 -0.24498 -0.23414 -0.21876 -0.09938 -0.07614 -0.05034 0.00486 0.01094 0.04224 0.05208 0.05657 0.07188 0.08117 0.08648 0.09336 0.10443 0.11110 0.11309 0.12613 0.13797 0.14493 0.15744 0.15913 0.16409 0.18363 0.18441 0.18713 0.18893 0.19845 0.20545 0.21251 0.23290 0.23745 0.24130 0.24691 0.25863 0.26493 0.26738 0.27368 0.27978 0.28358 0.28507 0.28854 0.29988 0.30898 0.31073 0.32907 0.34110 0.35045 0.35985 0.36269 0.36772 0.38228 0.38979 0.41540 0.42315 0.44135 0.44468 0.45200 0.45369 0.47140 0.48159 0.50292 0.51989 0.52451 0.55813 0.57276 0.60509 0.63101 0.65372 0.68214 0.71665 0.73958 0.74001 0.76664 0.77706 0.78832 0.79446 0.81013 0.82257 0.83782 0.85502 0.86311 0.86793 0.87708 0.89706 0.93108 0.93842 0.94542 0.95615 0.95797 0.97654 0.99772 1.02806 1.03099 1.04692 1.06044 1.06527 1.08054 1.08315 1.09086 1.13382 1.14551 1.20060 1.21139 1.23300 1.26197 1.33891 1.40743 1.49599 1.62118 1.69472 1.71591 1.76785 1.92378 22.27012 22.38007 22.40178 22.46935 22.48955 22.52343 22.54246 22.60590 22.61550 22.64072 31.45804 31.51232 41.46587 41.52479 41.53119 41.54740 52.96956 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 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13100 0.86129 1.02905 0.91509 1.38229 1.13805 1.39239 0.46681 0.35660 0.49079 1.13248 0.85918 0.96268 0.88466 1.13548 1.21211 1.04447 0.31313 0.41510 0.23975 1.13255 0.85910 0.98073 0.85974 1.25764 1.06628 1.04599 0.42436 0.34581 0.22404 1.13238 0.85927 0.95229 0.89847 0.99361 1.16946 1.25783 0.16989 0.35004 0.44796 1.13252 0.85918 0.97358 0.86001 1.25498 1.07086 1.05354 0.39132 0.26973 0.38563 1.15924 0.83098 0.82878 0.71972 0.96039 0.98117 1.12945 0.12860 0.06229 0.41058 1.15961 0.83044 0.87531 0.72356 0.99774 1.04510 0.93010 0.07651 0.09474 0.31285 1.17428 0.81413 0.73253 0.59176 0.76694 0.96970 0.88873 0.01580 0.19086 0.05762 1.17426 0.81424 0.72746 0.62653 0.84776 0.95219 0.87770 0.05231 0.26020 0.11014 1.17444 0.81418 0.74990 0.63034 0.92533 0.92202 0.73017 0.09388 0.18285 0.07872 1.17462 0.81394 0.80117 0.24383 0.80899 0.78191 0.85249 0.11930 0.14390 0.05669 1.17433 0.81415 0.76415 0.47544 0.95417 0.86506 0.79116 0.04899 0.07856 0.20565 1.17447 0.81432 0.79114 0.20188 0.86064 0.84226 0.79804 0.17678 0.09398 0.16868 1.17430 0.81408 0.75969 0.34370 0.91838 0.72517 0.90482 -0.01308 0.03256 0.19594 1.17440 0.81411 0.78543 0.27156 0.82387 0.91579 0.79800 0.01124 0.10027 0.18982 1.17446 0.81417 0.75370 0.60789 0.81240 0.77931 0.97696 0.02963 0.08017 0.19617 1.17421 0.81435 0.72552 0.68773 0.86350 0.92198 0.93820 0.12248 0.19653 0.22911 0.49830 0.18633 0.50830 0.21364 0.51113 0.24619 0.51365 0.24077 0.51296 0.24953 0.50384 0.19777 0.51203 0.24991 0.51201 0.25102 0.50651 0.27872 0.50834 0.25906 0.50821 0.25718 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 F O 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 -0.163367 -0.199046 -0.196249 -0.231195 -0.251357 -0.211203 -0.045957 -0.202361 -0.442792 -0.301821 0.203147 -0.171660 0.077803 0.144429 0.115510 -0.224866 -0.673614 0.315377 0.278057 0.242677 0.245578 0.237509 0.298385 0.238061 0.236965 0.214772 0.232607 0.234610 0.00000 -3.54878591e-04 -1.37197839e-02 -1.52666886e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0009 -0.0349 -3.8804 3.8806 -81.0276 -111.6361 -99.4467 0.4635 -14.1953 7.1166 16.3425 -14.2660 -2.0766 0.4635 -14.1953 7.1166 -76.8323 1.1038 -14.2721 11.2211 68.6352 -61.0304 -4.1242 12.7171 2.7153 7.4856 -4797.5517 -906.9052 -461.1944 85.5309 -142.6953 35.1479 144.2313 16.3776 131.1171 -1024.5534 -930.4525 -214.4163 82.0043 18.2881 36.6803 0 -896.8299482 7.052E-9 4.871E-5 12.1502824,-10.6064133,-1.5438691,0.3445804,-10.5538637,5.2910362 C01 [X(C10H11F1N2O4)] -0.0003549 -0.0137198 -1.5266689 @ -0.000027332 -0.000028143 0.000024781 -0.000159905 0.000106314 -0.000013910 0.000020708 0.000018231 -0.000116855 0.000061336 0.000063595 -0.000017603 -0.000003574 0.000043811 -0.000009045 -0.000027613 0.000101903 -0.000067269 -0.000064216 0.000093782 -0.000024800 -0.000039470 -0.000072466 -0.000016932 -0.000013364 -0.000011154 0.000074452 0.000062232 0.000001491 0.000053066 0.000106362 -0.000049367 0.000118776 0.000029465 -0.000083410 0.000014532 0.000071809 -0.000072404 0.000010832 0.000016385 0.000083969 -0.000017080 -0.000069062 -0.000120427 0.000036568 0.000025455 -0.000016060 0.000008378 0.000015881 0.000049044 -0.000006693 0.000027131 -0.000000763 0.000009569 -0.000019627 -0.000013912 -0.000027540 0.000007491 -0.000009611 -0.000026900 -0.000024303 -0.000026672 -0.000022054 0.000007941 -0.000047127 0.000002158 0.000017103 0.000018081 0.000014613 -0.000001523 -0.000002988 -0.000002637 -0.000004309 -0.000006128 -0.000006013 -0.000004588 -0.000008682 -0.000002523 -0.000003727 -0.000010582 0.000004145 -0.000006684 -0.000000325 0.000005984 231.11640319999987 AuxInfo=1/0/N:17,16,9,10,12,14,8,15,11,13,1,7,6,3,5,4,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28FOO1OO1NN2CCCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s6;s8;s2s9;s2s3s8;s6;s5s6s7;s1s12;s4s7s14;s4;s16;s8;s9;s9;s10;s10;s12;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000290041 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H11FN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.11640319999987 0 1 AuxInfo=1/0/N:17,16,9,10,12,14,8,15,11,13,1,7,6,3,5,4,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28FOO1OO1NN2CCCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s6;s8;s2s9;s2s3s8;s6;s5s6s7;s1s12;s4s7s14;s4;s16;s8;s9;s9;s10;s10;s12;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10393.inp" -scrdir="/scratch/" chk=000290041-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290041 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 19 16 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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| 0.000211 0.000065 0.093514 0.029646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.520907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1217.6925547582 192 452 192 63 63 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 0 231.11640319999987 AuxInfo=1/0/N:17,16,9,10,12,14,8,15,11,13,1,7,6,3,5,4,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28FOO1OO1NN2CCCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s6;s8;s2s9;s2s3s8;s6;s5s6s7;s1s12;s4s7s14;s4;s16;s8;s9;s9;s10;s10;s12;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.278426 0.000000 4.929808 2.323821 0.000000 2.784406 7.648082 6.425673 0.000000 5.492450 5.015007 4.807385 4.708589 0.000000 3.668739 3.656313 3.023664 4.116571 2.347117 0.000000 3.697050 6.061146 5.197996 2.353308 2.356302 2.424466 0.000000 4.912341 2.391930 2.516558 5.584287 2.710016 1.470160 3.738916 0.000000 5.666995 2.419348 3.624304 6.381914 3.386498 2.554595 4.570595 1.549275 0.000000 6.731779 1.505649 3.567541 7.752109 4.606318 3.741840 5.961848 2.396750 1.542726 0.000000 5.179771 1.405114 1.240174 6.444796 4.146895 2.538586 4.917674 1.544863 2.433609 2.380237 0.000000 2.405533 4.102363 3.057366 3.642806 3.610221 1.383550 2.804268 2.507112 3.405179 4.463868 2.960026 0.000000 4.232182 4.865781 4.293467 3.638704 1.262348 1.465014 1.390496 2.481992 3.359847 4.690350 3.806800 2.486666 0.000000 1.397552 5.479007 4.269616 2.391927 4.094916 2.387955 2.427314 3.756859 4.595793 5.781750 4.314666 1.377064 2.834962 0.000000 2.474192 6.316255 5.201675 1.366133 3.559180 2.751686 1.334837 4.218472 5.059928 6.408760 5.123697 2.421584 2.384350 1.440846 0.000000 4.287043 8.667211 7.532846 1.502768 4.920798 5.020393 2.747775 6.429999 7.196251 8.628257 7.469409 4.868928 4.134826 3.765015 2.447497 0.000000 4.937354 10.011507 8.768687 2.418786 6.443806 6.404898 4.237461 7.847318 8.595819 10.026593 8.799966 6.057201 5.627928 4.802349 3.697224 1.523337 0.000000 5.675676 2.921060 3.015340 5.946537 2.251241 2.064257 3.853580 1.109098 2.173481 2.811229 2.171182 3.317436 2.492296 4.422548 4.604326 6.586227 8.063176 0.000000 6.267292 3.366056 4.567385 6.549451 3.047497 3.015587 4.562651 2.212257 1.100506 2.216343 3.384091 4.064146 3.347266 5.090779 5.272788 7.160171 8.596411 2.411473 0.000000 5.157203 2.887122 3.938655 6.106832 3.943809 2.708170 4.611894 2.190383 1.104632 2.194511 2.887499 3.158456 3.630941 4.248846 4.861637 7.036993 8.342122 3.070978 1.795723 0.000000 7.214435 2.099209 4.305036 8.418034 5.538477 4.566570 6.763953 3.352348 2.237125 1.099427 3.208070 5.106008 5.562867 6.391628 7.112365 9.350296 10.701843 3.882351 2.824463 2.457931 0.000000 7.582327 2.116141 4.087431 8.368115 4.684542 4.306887 6.389641 2.872277 2.216459 1.103850 2.947657 5.230731 5.035928 6.533496 7.010151 9.117747 10.570232 2.859204 2.476455 3.104611 1.806198 0.000000 2.661938 3.629403 2.549152 4.542936 4.481646 2.136856 3.895172 2.725489 3.493867 4.243478 2.615050 1.091665 3.468306 2.156350 3.428792 5.860614 6.957144 3.683515 4.368868 3.147093 4.757618 5.119026 0.000000 4.735010 8.604012 7.359794 2.121292 4.625710 4.985266 2.683946 6.327920 7.253590 8.622088 7.350358 5.009577 3.977402 4.057691 2.707430 1.104095 2.205105 6.319652 7.200479 7.256594 9.440125 9.007070 6.025742 0.000000 4.752296 8.605868 7.753858 2.122406 4.587483 4.982978 2.662492 6.313583 6.882385 8.375870 7.512155 5.017693 3.956300 4.063391 2.702239 1.104076 2.205817 6.445827 6.701861 6.715630 9.058331 8.832948 6.051086 1.787695 0.000000 6.014950 10.825565 9.632282 3.392218 6.900589 7.179171 4.871342 8.582726 9.311689 10.765745 9.619586 6.975486 6.241775 5.781155 4.566180 2.158929 1.105183 8.695255 9.208969 9.119776 11.469303 11.238654 7.923267 2.552732 2.554807 0.000000 4.865420 10.206494 9.079784 2.673127 6.900014 6.675376 4.659379 8.120798 8.721600 10.173894 9.064664 6.205058 6.020122 4.908389 3.968835 2.178483 1.103113 8.457730 8.738608 8.335179 10.753952 10.797192 7.039946 3.117930 2.553957 1.790926 0.000000 4.845604 10.202642 8.742799 2.670260 6.924461 6.675086 4.670367 8.129996 9.015870 10.375754 8.928586 6.196056 6.032583 4.901135 3.970400 2.178248 1.103059 8.360163 9.125507 8.775374 11.075736 10.938416 7.015502 2.553845 3.118202 1.790776 1.789976 0.000000 C10H11FN2O4 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 0 231.11640319999987 AuxInfo=1/0/N:17,16,9,10,12,14,8,15,11,13,1,7,6,3,5,4,2/CRV:5.3,6.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:28FOO1OO1NN2CCCC3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;;s6;s8;s2s9;s2s3s8;s6;s5s6s7;s1s12;s4s7s14;s4;s16;s8;s9;s9;s10;s10;s12;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0539787 0.2354195 0.2071451 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= 7750 NPrTT= 40293 LenC2= 6799 LenP2D= 22490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.86D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -896.482247392358 -895.658390270918 0.823857121441 -896.308132244069 -0.649741973152 -896.666098877338 -0.357966633268 -896.793958866920 -0.127859989582 -896.821241528314 -0.027282661395 -896.828319726410 -0.007078198096 -896.829653252027 -0.001333525617 -896.829869207470 -0.000215955443 -896.829892743230 -0.000023535761 -896.829939303651 -0.000046560421 -896.829934866695 0.000004436957 -896.829939985675 -0.000005118980 -896.829940092742 -0.000000107067 -896.829940116617 -0.000000023875 -896.829940128541 -0.000000011924 -896.829940129196 -0.000000000655 -896.829940129202 -0.000000000006 -896.829940129226 -0.000000000024 -896.829940129 19 8.929273902740e+02 -4.536175252450e+03 1.528725367288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255559. 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= 18528 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= 9.34D-15 1.15D-09 XBig12= 3.63D+02 1.11D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.34D-15 1.15D-09 XBig12= 1.71D+02 2.38D+00. 84 vectors produced by pass 2 Test12= 9.34D-15 1.15D-09 XBig12= 9.08D-01 8.94D-02. 84 vectors produced by pass 3 Test12= 9.34D-15 1.15D-09 XBig12= 4.51D-04 2.46D-03. 69 vectors produced by pass 4 Test12= 9.34D-15 1.15D-09 XBig12= 1.15D-07 4.26D-05. 13 vectors produced by pass 5 Test12= 9.34D-15 1.15D-09 XBig12= 1.84D-11 3.38D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.15D-09 XBig12= 1.59D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 421 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.004 -8.312 128.934 4.480 0.607 87.428 328.106 -39.145 288.996 4.776 8.934 150.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1396.300S 2018-04-12T20:03:28.000+02:00 -24.29774 -18.83135 -18.82488 -18.78832 -18.75161 -14.09319 -14.02010 -10.05548 -10.04428 -10.03668 -10.01581 -9.99259 -9.99235 -9.98897 -9.96605 -9.94545 -9.90104 -1.12801 -1.03368 -1.01279 -0.98364 -0.96805 -0.91548 -0.86675 -0.77154 -0.74174 -0.71521 -0.68927 -0.64069 -0.61810 -0.59278 -0.57966 -0.54923 -0.53381 -0.50687 -0.49510 -0.48850 -0.47422 -0.45787 -0.44469 -0.43940 -0.42619 -0.42224 -0.40563 -0.39776 -0.38444 -0.38298 -0.38059 -0.36733 -0.36140 -0.35726 -0.34902 -0.34057 -0.33141 -0.31847 -0.31659 -0.31609 -0.27848 -0.25803 -0.25380 -0.24498 -0.23414 -0.21876 -0.09938 -0.07614 -0.05034 0.00486 0.01094 0.04223 0.05208 0.05657 0.07188 0.08116 0.08648 0.09335 0.10443 0.11111 0.11309 0.12613 0.13797 0.14493 0.15743 0.15912 0.16408 0.18363 0.18441 0.18713 0.18892 0.19847 0.20543 0.21253 0.23291 0.23743 0.24133 0.24690 0.25864 0.26494 0.26738 0.27368 0.27979 0.28359 0.28508 0.28854 0.29987 0.30895 0.31073 0.32913 0.34111 0.35042 0.35986 0.36270 0.36771 0.38229 0.38978 0.41540 0.42315 0.44132 0.44469 0.45200 0.45369 0.47141 0.48160 0.50292 0.51989 0.52450 0.55814 0.57275 0.60510 0.63101 0.65372 0.68214 0.71665 0.73957 0.74002 0.76664 0.77706 0.78833 0.79445 0.81013 0.82256 0.83781 0.85502 0.86310 0.86794 0.87707 0.89706 0.93108 0.93842 0.94539 0.95614 0.95797 0.97654 0.99771 1.02806 1.03098 1.04692 1.06044 1.06526 1.08054 1.08315 1.09086 1.13383 1.14551 1.20060 1.21140 1.23300 1.26197 1.33891 1.40743 1.49598 1.62120 1.69471 1.71594 1.76785 1.92378 22.27012 22.38007 22.40178 22.46934 22.48955 22.52343 22.54245 22.60589 22.61550 22.64072 31.45804 31.51231 41.46588 41.52479 41.53119 41.54741 52.96956 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 F O 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 -0.163367 -0.199050 -0.196287 -0.231202 -0.251364 -0.211189 -0.045949 -0.202453 -0.442890 -0.301750 0.203216 -0.171585 0.077778 0.144437 0.115505 -0.224848 -0.673628 0.315401 0.278092 0.242702 0.245567 0.237490 0.298353 0.238068 0.236956 0.214773 0.232611 0.234611 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 16 17 F O O O O N N C C C C C C C C C C -0.163367 -0.199050 -0.196287 -0.231202 -0.251364 -0.211189 -0.045949 0.112948 0.077904 0.181308 0.203216 0.126768 0.077778 0.144437 0.115505 0.250176 0.008367 0.00000 4.26426717e-02 -6.40597458e-01 1.38519342e+00 2.02004347e+02 -8.31237647e+00 1.28934263e+02 4.48041259e+00 6.07167602e-01 8.74283525e+01 -5.0301 -3.3536 -0.0006 -0.0004 0.0011 6.8949 24.7093 35.6796 59.8562 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 23.7668 35.6668 59.8544 81.0647 95.2146 116.6163 120.8023 162.5552 200.1091 215.6310 222.5029 246.5432 274.2638 279.1530 322.0006 369.2514 410.3327 457.9040 461.8685 483.0678 510.9076 570.6325 625.9745 631.0452 649.1819 697.0963 706.3719 732.7811 742.9582 797.0814 806.0350 839.2283 857.1919 862.9837 903.5791 911.8175 982.3669 1010.5048 1015.8412 1057.0157 1072.1084 1101.7546 1105.5544 1125.8230 1133.2803 1154.5867 1181.2156 1192.4869 1247.4195 1248.7639 1276.0877 1295.9482 1312.7558 1336.5714 1343.2511 1381.1285 1400.8768 1446.3992 1462.1942 1469.6535 1471.5640 1482.7660 1486.7341 1491.8996 1601.3360 1648.9667 1700.5254 2989.1498 2998.9137 3021.4511 3028.1780 3036.5639 3081.1790 3095.8816 3110.4785 3113.2946 3127.6823 3196.4928 5.6897 4.1046 2.7437 4.4976 6.2038 4.6778 2.8266 6.1938 2.4539 3.7530 6.0157 1.5426 6.3262 8.9829 3.7083 8.3187 3.9982 4.7729 9.3095 8.5383 6.0025 7.7439 6.4983 3.4089 8.6418 9.5724 6.3674 9.5337 7.0780 1.1009 3.5709 4.3287 1.4602 1.8903 4.9387 3.5496 2.7343 3.0720 2.2887 5.1296 2.7195 3.0527 2.9805 2.9718 1.4543 1.3006 2.6756 1.8072 1.1427 1.6116 1.4359 1.4778 2.2290 1.3677 1.5670 1.7376 1.2718 3.1686 1.0397 1.0875 1.1587 1.0995 1.1196 8.5931 9.5773 8.4913 12.5931 1.0806 1.0360 1.0584 1.0642 1.0624 1.1062 1.0984 1.1018 1.1033 1.1072 1.0948 0.0019 0.0031 0.0058 0.0174 0.0331 0.0375 0.0243 0.0964 0.0579 0.1028 0.1755 0.0552 0.2804 0.4124 0.2265 0.6683 0.3966 0.5896 1.1701 1.1739 0.9231 1.4857 1.5002 0.7998 2.1458 2.7407 1.8719 3.0162 2.3019 0.4121 1.3669 1.7963 0.6322 0.8294 2.3757 1.7388 1.5547 1.8482 1.3915 3.3767 1.8417 2.1833 2.1464 2.2192 1.1005 1.0215 2.1996 1.5141 1.0477 1.4807 1.3776 1.4623 2.2633 1.4396 1.6658 1.9529 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