Gaussian 09 GINC-KIMIK2068 CBGUSER 000138532 EM64L-G09RevD.01 12-Jul-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 208.12929999999994 0 1 AuxInfo=1/0/N:16,14,12,13,10,11,9,15,6,8,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:26OOO1N2N2C3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;;s4s5s6;s1s4;s2s8;s6;s6;s10;s11;s12s13;s2s3;s15;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2100.inp" -scrdir="/scratch/" chk=000138532.chk nprocshared=4 mem=3GB #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 000138532 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 5 6 6 6 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 5 8 9 15 15 7 8 7 7 10 11 9 17 18 12 19 13 20 14 21 14 22 23 16 24 25 26 1.4005 1.3589 1.4299 1.364 1.2235 1.3639 1.309 1.3357 1.4358 1.395 1.395 1.469 1.0964 1.0962 1.3948 1.087 1.395 1.0872 1.3948 1.0861 1.3948 1.0861 1.0861 1.4987 1.0928 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 7 1 7 7 10 4 4 5 1 1 4 2 2 2 8 8 17 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 2 2 3 15 15 15 24 24 25 1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 15 8 7 10 11 11 5 6 6 4 9 9 8 17 18 17 18 18 12 19 19 13 20 20 14 21 21 14 22 22 13 23 23 3 16 16 24 25 26 25 26 26 106.07 115.4876 101.3265 102.576 120.0032 119.9978 119.999 115.8546 121.6127 122.5327 114.1728 116.4819 129.3453 110.242 109.3746 109.1347 110.138 109.3695 108.5509 120.0025 122.0857 117.9118 119.9912 121.7677 118.2411 119.9999 120.0316 119.9684 120.0017 120.025 119.9733 120.0057 119.9954 119.9988 126.3734 109.5738 124.0528 109.8368 109.8302 109.3623 110.655 108.5622 108.5604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 15 15 15 9 9 8 8 7 7 1 1 10 10 11 11 7 7 11 11 7 7 10 10 1 1 1 4 4 4 6 6 19 19 6 6 20 20 10 10 21 21 11 11 22 22 2 2 2 3 3 3 1 1 1 2 2 2 2 2 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 5 8 8 9 9 9 15 15 7 7 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 7 4 9 8 17 18 3 16 5 6 1 9 4 6 4 5 4 5 12 19 12 19 13 20 13 20 2 17 18 2 17 18 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 24 25 26 24 25 26 0.0385 -0.0324 179.9824 -179.9911 58.7672 -59.8515 -0.011 179.9776 0.0174 179.9972 0.0106 179.9935 -0.0359 179.9845 -179.9816 -0.0031 0.0222 -179.9993 -179.9854 0.0012 0.0108 179.9974 179.987 -0.0091 -0.0092 179.9947 -90.0122 30.7734 149.9899 90.0052 -149.2092 -29.9927 -0.0082 179.9916 -179.9953 0.0044 0.005 179.997 -179.9988 -0.0068 0.0039 -179.9971 -179.9958 0.0031 -0.0023 179.9987 -179.9943 0.0067 60.9023 -61.0168 179.9459 -119.1088 118.9721 -0.0652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 5826 LenP2D= 19391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.64D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00207 0.00716 0.01307 0.01865 0.01987 0.02145 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02229 0.02323 0.03042 0.04785 0.04963 0.06612 0.06856 0.07387 0.07421 0.11504 0.13371 0.15421 0.15700 0.15989 0.16000 0.16002 0.16031 0.16175 0.16325 0.17422 0.21159 0.21982 0.22014 0.23457 0.23716 0.24809 0.24894 0.25289 0.26278 0.27033 0.31973 0.33644 0.34191 0.34294 0.34460 0.34559 0.34600 0.35144 0.35191 0.35263 0.35268 0.35436 0.36282 0.39481 0.41347 0.42253 0.42557 0.45152 0.46127 0.46455 0.46494 0.47745 0.49896 0.52682 0.54891 0.56514 0.65277 0.87915 RFO step: Lambda=-2.97442991D-07. 1 2 3 0.00226454 0.00000293 0.00000000 0.00000164 0.00000012 0.00000012 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 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 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 2.77744 2.65587 2.80815 2.67624 2.35684 2.67593 2.50519 2.57028 2.77517 2.68601 2.68322 2.81987 2.09033 2.07862 2.66200 2.06917 2.66538 2.06793 2.67630 2.06976 2.67312 2.06975 2.07035 2.85202 2.08514 2.08549 2.07669 1.84989 2.02868 1.81866 1.79853 2.10866 2.08265 2.09188 1.99087 2.14456 2.14775 1.96677 2.07159 2.24471 1.90682 1.89476 1.87804 1.95078 1.89897 1.93294 2.09216 2.08504 2.10598 2.09312 2.07527 2.11480 2.09883 2.09000 2.09436 2.09770 2.09026 2.09522 2.09269 2.09463 2.09586 2.14602 1.91306 2.22410 1.91795 1.92220 1.91441 1.87283 1.91858 1.91752 0.00906 -0.00524 -3.13193 2.11165 -0.01977 -2.11257 0.03884 -3.10637 0.00745 -3.13773 -0.00083 3.12403 -0.01032 3.13486 -3.13715 0.00055 0.00447 -3.14102 3.14158 -0.00007 -0.00003 3.14150 3.14120 -0.00086 -0.00037 3.14075 -1.10093 0.99645 3.13647 2.05826 -2.12755 0.01248 0.00031 3.14154 -3.14121 0.00001 0.00049 -3.14159 -3.14062 0.00049 -0.00020 3.14123 -3.14142 0.00001 -0.00021 3.14155 -3.14131 0.00045 1.02789 -1.03170 3.13899 -2.11752 2.10607 -0.00642 -0.00008 0.00001 0.00015 -0.00018 0.00000 0.00006 0.00012 0.00004 0.00008 0.00004 0.00000 -0.00003 0.00000 0.00004 0.00006 0.00002 0.00006 0.00002 0.00006 0.00001 0.00006 0.00001 0.00002 0.00011 0.00002 -0.00001 0.00003 0.00004 -0.00007 -0.00008 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00001 0.00002 0.00005 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00006 0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00012 0.00003 -0.00007 -0.00006 0.00003 -0.00001 0.00002 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00007 -0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00003 -0.00004 -0.00006 0.00005 0.00001 -0.00011 -0.00017 -0.00007 0.00015 0.00009 0.00009 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00004 0.00003 -0.00004 -0.00005 -0.00016 -0.00049 -0.00051 -0.00049 -0.00013 -0.00008 -0.00015 0.00018 0.00011 0.00024 0.00012 -0.00021 -0.00047 -0.00011 -0.00043 -0.00008 -0.00001 -0.00002 -0.00005 -0.00006 -0.00001 0.00001 0.00003 0.00004 -0.00177 -0.00195 -0.00168 -0.00190 -0.00209 -0.00181 0.00004 0.00000 0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00055 0.00052 0.00048 0.00059 0.00056 0.00053 -0.00013 0.00007 0.00049 -0.00025 -0.00002 0.00011 0.00016 0.00001 0.00017 0.00005 -0.00003 -0.00014 -0.00005 0.00010 0.00008 0.00004 0.00009 0.00004 0.00010 0.00003 0.00010 0.00003 0.00004 0.00025 0.00006 -0.00005 0.00008 -0.00002 -0.00008 -0.00017 0.00004 -0.00011 0.00008 0.00003 0.00007 0.00000 -0.00007 0.00007 -0.00005 -0.00002 -0.00030 0.00014 0.00002 0.00023 0.00037 -0.00048 0.00001 0.00008 -0.00009 0.00000 0.00007 -0.00006 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00007 -0.00005 0.00005 -0.00014 0.00009 -0.00010 0.00016 -0.00011 0.00017 -0.00028 0.00016 0.00001 0.00011 -0.00013 0.00003 -0.00016 0.00032 -0.00027 -0.00150 0.00020 -0.00007 -0.00018 0.00009 -0.00013 0.00014 -0.00093 -0.00122 -0.00095 -0.00124 0.00011 -0.00002 0.00013 0.00000 -0.00009 0.00006 -0.00011 0.00004 0.00029 0.00042 0.00022 0.00001 0.00013 -0.00006 -0.00012 -0.00011 0.00002 0.00003 0.00008 0.00015 -0.00008 -0.00001 0.00008 0.00005 0.00007 0.00004 -0.00006 -0.00003 -0.00013 -0.00010 0.00363 0.00338 0.00315 0.00233 0.00208 0.00185 -0.00025 0.00009 0.00042 -0.00031 0.00001 0.00010 0.00019 0.00005 0.00017 0.00007 -0.00002 -0.00015 -0.00001 0.00012 0.00008 0.00004 0.00010 0.00005 0.00010 0.00003 0.00011 0.00003 0.00005 0.00023 0.00008 -0.00004 0.00008 0.00005 -0.00011 -0.00016 0.00002 -0.00013 0.00010 0.00003 0.00008 0.00003 -0.00011 0.00001 0.00000 -0.00001 -0.00041 -0.00003 -0.00004 0.00038 0.00046 -0.00039 0.00002 0.00008 -0.00009 -0.00001 0.00006 -0.00005 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00007 -0.00005 0.00006 -0.00015 0.00008 -0.00008 0.00021 -0.00015 0.00017 -0.00032 0.00018 -0.00003 0.00006 -0.00030 -0.00047 -0.00067 -0.00017 -0.00040 -0.00158 0.00005 0.00010 -0.00007 0.00034 -0.00001 -0.00007 -0.00140 -0.00133 -0.00138 -0.00132 0.00010 -0.00004 0.00008 -0.00006 -0.00010 0.00007 -0.00009 0.00008 -0.00148 -0.00153 -0.00146 -0.00190 -0.00196 -0.00188 -0.00008 -0.00010 0.00006 0.00004 0.00009 0.00015 -0.00009 -0.00002 0.00008 0.00005 0.00010 0.00007 -0.00008 -0.00005 -0.00015 -0.00012 0.00418 0.00390 0.00363 0.00292 0.00264 0.00238 2.77719 2.65596 2.80857 2.67593 2.35685 2.67603 2.50538 2.57033 2.77533 2.68608 2.68320 2.81973 2.09032 2.07874 2.66209 2.06921 2.66547 2.06798 2.67640 2.06979 2.67323 2.06979 2.07040 2.85226 2.08521 2.08545 2.07677 1.84994 2.02857 1.81850 1.79855 2.10853 2.08275 2.09191 1.99095 2.14459 2.14764 1.96679 2.07159 2.24470 1.90641 1.89474 1.87799 1.95116 1.89943 1.93255 2.09217 2.08512 2.10589 2.09311 2.07532 2.11475 2.09880 2.09002 2.09437 2.09771 2.09027 2.09521 2.09268 2.09470 2.09581 2.14608 1.91291 2.22418 1.91787 1.92241 1.91426 1.87300 1.91826 1.91770 0.00904 -0.00518 -3.13223 2.11119 -0.02044 -2.11274 0.03844 -3.10795 0.00749 -3.13762 -0.00090 3.12436 -0.01033 3.13479 -3.13854 -0.00079 0.00309 3.14085 -3.14150 -0.00012 0.00005 3.14144 3.14110 -0.00080 -0.00046 3.14083 -1.10240 0.99491 3.13502 2.05637 -2.12950 0.01060 0.00023 3.14143 -3.14115 0.00005 0.00058 -3.14144 -3.14071 0.00046 -0.00012 3.14128 -3.14131 0.00008 -0.00029 3.14150 -3.14146 0.00033 1.03207 -1.02781 -3.14056 -2.11460 2.10871 -0.00404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000036 0.009182 0.002265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.920169e-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 1 1 2 2 3 4 4 5 6 6 6 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 5 8 9 15 15 7 8 7 7 10 11 9 17 18 12 19 13 20 14 21 14 22 23 16 24 25 26 1.4698 1.4054 1.486 1.4162 1.2472 1.416 1.3257 1.3601 1.4686 1.4214 1.4199 1.4922 1.1062 1.1 1.4087 1.095 1.4105 1.0943 1.4162 1.0953 1.4146 1.0953 1.0956 1.5092 1.1034 1.1036 1.0989 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 9 7 1 7 7 10 4 4 5 1 1 4 2 2 2 8 8 17 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 2 2 3 15 15 15 24 24 25 1 2 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 15 8 7 10 11 11 5 6 6 4 9 9 8 17 18 17 18 18 12 19 19 13 20 20 14 21 21 14 22 22 13 23 23 3 16 16 24 25 26 25 26 26 105.9907 116.2347 104.2017 103.0482 120.8172 119.3268 119.856 114.0684 122.8742 123.0571 112.6877 118.6936 128.6122 109.2527 108.5618 107.6036 111.7713 108.8032 110.7491 119.8718 119.4643 120.664 119.9269 118.9041 121.1691 120.2539 119.7483 119.9978 120.1892 119.7633 120.0475 119.9023 120.0136 120.0841 122.9577 109.6102 127.4317 109.8904 110.134 109.6877 107.3052 109.9264 109.8659 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 15 15 15 9 9 8 8 7 7 1 1 10 10 11 11 7 7 11 11 7 7 10 10 1 1 1 4 4 4 6 6 19 19 6 6 20 20 10 10 21 21 11 11 22 22 2 2 2 3 3 1 1 1 2 2 2 2 2 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 5 8 8 9 9 9 15 15 7 7 8 8 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 7 4 9 8 17 18 3 16 5 6 1 9 4 6 4 5 4 5 12 19 12 19 13 20 13 20 2 17 18 2 17 18 14 21 14 21 14 22 14 22 13 23 13 23 12 23 12 23 24 25 26 24 25 0.5194 -0.3005 -179.4464 120.9889 -1.1327 -121.0415 2.2253 -177.9816 0.4267 -179.7785 -0.0476 178.9936 -0.5913 179.6143 -179.7452 0.0313 0.2561 180.0326 -180.0005 -0.0042 -0.0018 179.9946 179.9775 -0.0495 -0.0213 179.9518 -63.0786 57.0921 179.7065 117.9299 -121.8994 0.715 0.018 179.9968 -179.9783 0.0004 0.0282 -179.9998 -179.9442 0.0278 -0.0112 179.9792 -179.9899 0.0005 -0.012 179.9976 -179.984 0.0257 58.8939 -59.1123 -180.1492 -121.3248 120.6691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 208.12929999999994 AuxInfo=1/0/N:16,14,12,13,10,11,9,15,6,8,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:26OOO1N2N2C3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;;s4s5s6;s1s4;s2s8;s6;s6;s10;s11;s12s13;s2s3;s15;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.143793 0.000000 4.925227 2.310166 0.000000 2.239794 3.260258 5.096613 0.000000 1.400548 4.278723 6.217985 2.287608 0.000000 3.530543 5.515882 7.508457 2.444256 2.430703 0.000000 2.135500 4.233156 6.204306 1.363854 1.335729 1.435769 0.000000 1.358882 2.378300 4.171310 1.308961 2.204936 3.451753 2.067539 0.000000 2.405180 1.429935 2.722132 2.511895 3.584298 4.867013 3.522552 1.469024 0.000000 4.205528 6.599649 8.647124 3.704974 2.852818 1.394954 2.451602 4.503711 5.968183 0.000000 4.562660 5.944700 7.826307 2.848504 3.685126 1.395001 2.451577 4.106505 5.348840 2.416159 0.000000 5.591020 7.848497 9.901544 4.859815 4.247257 2.416050 3.729216 5.796504 7.243687 1.394826 2.789898 0.000000 5.864460 7.306523 9.193597 4.243366 4.845736 2.416094 3.729273 5.493711 6.742700 2.789765 1.394989 2.415980 0.000000 6.293758 8.155548 10.144671 5.075132 5.070481 2.789760 4.225529 6.208663 7.575792 2.415896 2.416085 1.394812 1.394841 0.000000 4.365764 1.364003 1.223499 4.518093 5.588002 6.844328 5.565477 3.631273 2.363012 7.954210 7.192662 9.196850 8.546922 9.458925 0.000000 5.336674 2.340142 2.407597 5.476917 6.454930 7.631555 6.438325 4.706891 3.669172 8.692789 7.945017 9.887881 9.237524 10.131766 1.498685 0.000000 2.530203 2.070480 2.679787 3.322243 3.866815 5.514532 4.112392 2.114009 1.096363 6.483633 6.147536 7.813102 7.536675 8.271982 2.632934 4.007781 0.000000 3.267068 2.067361 2.691385 2.714690 4.276066 5.135290 3.935897 2.104246 1.096198 6.357662 5.365420 7.542094 6.727072 7.700608 2.637054 4.007991 1.779995 0.000000 3.962577 6.667193 8.710456 4.069643 2.564270 2.176782 2.709559 4.582277 6.039039 1.087006 3.414828 2.132278 3.876251 3.386437 8.018260 8.753427 6.403365 6.576485 0.000000 4.611768 5.444544 7.178087 2.540785 4.037407 2.173720 2.704128 3.848561 4.881755 3.413013 1.087220 3.876747 2.136202 3.389158 6.596722 7.363226 5.771883 4.724369 4.334584 0.000000 6.288100 8.719982 10.797246 5.819511 4.897924 3.400540 4.603738 6.658056 8.122558 2.154455 3.876041 1.086143 3.400026 2.153770 10.079036 10.745973 8.620543 8.487396 2.447342 4.962854 0.000000 6.716383 7.837674 9.619644 4.887339 5.802315 3.400531 4.603745 6.184580 7.315286 3.875868 2.154498 3.400017 1.086103 2.153815 9.004224 9.661934 8.171082 7.166067 4.962305 2.452968 4.296593 0.000000 7.374921 9.207188 11.191153 6.137449 6.134184 3.875854 5.311623 7.288737 8.644310 3.400099 3.400312 2.154017 2.154080 1.086095 10.501248 11.142391 9.350686 8.736621 4.277523 4.281173 2.480337 2.480482 0.000000 5.189905 2.614574 3.102288 5.681431 6.284432 7.665402 6.452774 4.823893 3.966238 8.596020 8.133522 9.819344 9.417259 10.188957 2.133489 1.092793 4.188999 4.552591 8.541774 7.680752 10.602842 9.932874 11.205616 0.000000 5.596116 2.615384 3.101555 5.352470 6.555119 7.404702 6.349441 4.824616 3.966573 8.511497 7.563757 9.614673 8.786903 9.737708 2.133450 1.092853 4.552705 4.184103 8.684485 6.929014 10.505908 9.125918 10.705277 1.797514 0.000000 6.293113 3.277772 2.546512 6.450693 7.469373 8.670585 7.462550 5.653269 4.479516 9.754194 8.946755 10.953252 10.240962 11.173139 2.128280 1.093850 4.684298 4.687820 9.813354 8.313650 11.821027 10.624799 12.181230 1.775316 1.775344 0.000000 1.6911647 0.1986661 0.1882823 -10.04197 -10.02106 -9.98739 -9.98202 -9.92860 -9.91385 -9.91286 -9.91254 -9.91200 -9.91194 -9.90853 -1.12572 -1.05095 -0.96847 -0.91124 -0.83932 -0.79676 -0.73571 -0.70916 -0.69213 -0.67771 -0.61710 -0.59572 -0.55554 -0.55484 -0.53832 -0.50065 -0.47198 -0.46301 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1.27055 1.30209 1.35123 1.37248 1.47141 1.48735 1.61611 1.69615 1.71229 22.31853 22.36324 22.42441 22.50284 22.55247 22.57943 22.60666 22.61917 22.68385 22.70080 22.79462 31.44754 31.52881 41.45515 41.48692 41.50725 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 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 -18.88161 -18.82801 -18.77453 -14.06960 -14.03624 -10.04197 -10.02106 -9.98739 -9.98202 -9.92860 -9.91385 -9.91286 -9.91254 -9.91200 -9.91194 -9.90853 -1.12572 -1.05095 -0.96847 -0.91124 -0.83932 -0.79676 -0.73571 -0.70916 -0.69213 -0.67771 -0.61710 -0.59572 -0.55554 -0.55484 -0.53832 -0.50065 -0.47198 -0.46301 -0.46058 -0.44407 -0.43250 -0.41718 -0.41066 -0.40840 -0.39247 -0.38491 -0.38130 -0.36722 -0.35976 -0.34536 -0.33034 -0.32115 -0.32019 -0.31470 -0.29712 -0.29019 -0.28041 -0.26356 -0.24270 -0.23966 -0.23030 -0.09656 -0.06628 -0.04980 -0.04347 0.01557 0.02622 0.07959 0.08788 0.09729 0.11118 0.11332 0.11651 0.12784 0.13256 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13256 0.85895 0.97902 0.89798 1.02751 1.16297 1.19368 0.22547 0.28452 0.40313 1.13234 0.85930 0.95305 0.86631 1.05139 1.24251 1.15908 0.19296 0.42137 0.33290 1.13250 0.85918 0.97674 0.84512 1.21895 1.04117 1.13377 0.37942 0.37926 0.25803 1.15980 0.83015 0.89802 0.75358 0.92464 1.11557 0.89741 -0.05704 0.29090 0.27252 1.16024 0.82963 0.93611 0.81935 0.72469 1.08891 0.95398 0.02312 0.21710 0.27621 1.17425 0.81379 0.75694 0.41913 0.90436 0.93173 0.82210 -0.09791 -0.20025 0.16334 1.17431 0.81369 0.78896 0.33520 0.95185 0.84943 0.81799 -0.06985 0.13617 0.21769 1.17438 0.81379 0.79775 0.27563 0.95985 0.77565 0.82106 -0.08911 0.08817 0.17621 1.17420 0.81419 0.74237 0.64458 0.86138 0.98838 0.82112 0.08394 0.18889 0.07004 1.17434 0.81398 0.75336 0.54466 0.92339 0.94273 0.76895 0.03851 0.18816 0.21040 1.17434 0.81396 0.75377 0.55216 0.94533 0.91863 0.76804 0.10350 0.13142 0.22030 1.17437 0.81410 0.75482 0.51846 0.93400 0.91874 0.77411 0.07333 0.04599 0.22973 1.17437 0.81408 0.75463 0.51599 0.91957 0.93340 0.77406 -0.02851 0.15963 0.22130 1.17440 0.81410 0.75869 0.51244 0.94299 0.91235 0.76415 0.14477 0.00379 0.20775 1.17458 0.81406 0.81382 0.18593 0.80236 0.74735 0.91946 0.07295 0.13883 0.04842 1.17413 0.81430 0.72881 0.70409 0.94207 0.93613 0.88741 0.20308 0.20455 0.16077 0.51001 0.23374 0.50964 0.22612 0.51647 0.21357 0.51569 0.20988 0.52000 0.24245 0.51997 0.24275 0.52008 0.24177 0.50722 0.24216 0.50716 0.24244 0.50779 0.24502 -1.3235 -1.4151 -0.8772 2.1269 -83.8217 -91.4599 -92.7116 0.8300 -8.0447 1.1544 5.5093 -2.1288 -3.3805 0.8300 -8.0447 1.1544 -126.2868 -15.5069 4.4944 -9.4829 -9.6416 -74.7043 10.6931 5.1272 4.5036 16.7140 -6245.3807 -649.7051 -310.8805 18.7330 -290.8315 28.3089 -6.4481 8.2013 0.6575 -1065.6605 -1159.6586 -157.9613 11.2254 -1.3299 -3.7412 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 0 208.12929999999994 AuxInfo=1/0/N:16,14,12,13,10,11,9,15,6,8,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:26OOO1N2N2C3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;;s4s5s6;s1s4;s2s8;s6;s6;s10;s11;s12s13;s2s3;s15;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.996900 0.000000 3.948266 2.341554 0.000000 2.273752 3.506537 5.136521 0.000000 1.469756 4.290482 5.417421 2.329400 0.000000 3.647568 5.805215 7.364411 2.533645 2.487111 0.000000 2.216487 4.429923 5.902162 1.416042 1.360136 1.468555 0.000000 1.405425 2.428427 3.850582 1.325692 2.296409 3.575842 2.164195 0.000000 2.493141 1.486007 2.766836 2.540306 3.713875 5.001730 3.636926 1.492213 0.000000 4.358917 6.850795 8.271298 3.821155 2.939754 1.421376 2.513103 4.664914 6.147292 0.000000 4.679059 6.340013 8.060183 2.933038 3.754833 1.419897 2.493067 4.215163 5.454144 2.458828 0.000000 5.755492 8.149901 9.645678 4.982652 4.347505 2.449317 3.798867 5.961928 7.420997 1.408672 2.829853 0.000000 6.002565 7.728922 9.467740 4.343476 4.935111 2.450259 3.787543 5.620125 6.861717 2.831177 1.410457 2.450332 0.000000 6.456749 8.537861 10.185141 5.196348 5.176099 2.830166 4.298636 6.364697 7.732056 2.449571 2.448863 1.416239 1.414555 0.000000 3.688522 1.416203 1.247185 4.726699 5.111515 6.954744 5.518549 3.496044 2.464634 7.889840 7.612722 9.243470 9.010812 9.746633 0.000000 4.691830 2.391251 2.474146 5.780066 5.998901 7.851075 6.470441 4.635674 3.773595 8.705336 8.530726 10.038437 9.889835 10.576896 1.509226 0.000000 2.800247 2.116201 2.237478 3.271794 4.114864 5.612692 4.226038 2.162112 1.106157 6.678158 6.141141 7.979234 7.538891 8.358097 2.474217 3.963443 0.000000 3.395524 2.099237 3.507767 2.674078 4.410238 5.203022 4.007236 2.120070 1.099959 6.485747 5.365688 7.651959 6.734146 7.762877 3.172237 4.373522 1.815381 0.000000 4.076701 6.791756 8.020162 4.142987 2.608510 2.179523 2.729723 4.706796 6.192949 1.094959 3.447496 2.180959 3.926092 3.445866 7.684279 8.448730 6.634201 6.704179 0.000000 4.651893 5.840690 7.621556 2.551759 4.046274 2.171554 2.687510 3.875420 4.904270 3.443222 1.094303 3.923996 2.187368 3.447835 7.163961 8.118693 5.634347 4.627394 4.340403 0.000000 6.464195 8.993671 10.403118 5.950870 5.006942 3.441435 4.681644 6.836336 8.317746 2.171428 3.925124 1.095271 3.442884 2.180921 10.019976 10.766964 8.833346 8.624484 2.510583 5.019260 0.000000 6.850316 8.306677 10.107576 4.982232 5.893993 3.442013 4.664415 6.300403 7.415513 3.926442 2.173190 3.443483 1.095266 2.179934 9.635207 10.518718 8.116723 7.136584 5.021356 2.520582 4.348758 0.000000 7.548338 9.611032 11.278403 6.266840 6.250404 3.925749 5.394214 7.452768 8.806125 3.440866 3.441145 2.181349 2.180590 1.095584 10.832835 11.645553 9.434463 8.798711 4.350644 4.355384 2.511856 2.512158 0.000000 4.417371 2.644876 3.179569 5.644597 5.572672 7.458884 6.137268 4.569498 4.044438 8.192923 8.227971 9.508666 9.540674 10.121496 2.151374 1.103407 4.386456 4.738634 7.875144 7.930169 10.174841 10.226558 11.174393 0.000000 5.342193 2.650384 3.179426 6.053208 6.600011 8.203019 6.883711 5.040513 4.070400 9.152500 8.728311 10.432558 10.065691 10.849170 2.154605 1.103596 4.412659 4.414570 9.004803 8.218311 11.215933 10.602913 11.896467 1.777604 0.000000 5.428904 3.340042 2.637889 6.714425 6.770800 8.768723 7.358133 5.502403 4.596224 9.567104 9.509328 10.926544 10.878065 11.527613 2.145445 1.098938 4.568546 5.235180 9.233871 9.118491 11.615652 11.533261 12.604146 1.803246 1.802733 0.000000 1.9913215 0.1901324 0.1828542 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 5794 LenP2D= 19247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.55D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.053469286904 -758.830047683051 0.223421603853 -759.215122539375 -0.385074856324 -759.218509100978 -0.003386561603 -759.274982426416 -0.056473325438 -759.330913923220 -0.055931496804 -759.332360687695 -0.001446764475 -759.332660980210 -0.000300292515 -759.332724859595 -0.000063879386 -759.332728995717 -0.000004136122 -759.332843531195 -0.000114535478 -759.332840393832 0.000003137363 -759.332843956810 -0.000003562978 -759.332844022447 -0.000000065637 -759.332844035118 -0.000000012671 -759.332844038280 -0.000000003163 -759.332844038499 -0.000000000219 -759.332844038503 -0.000000000004 -759.332844038520 -0.000000000016 -759.332844039 19 7.571787380108e+02 -3.761788917527e+03 1.251048109474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.20711663e-01 -5.56740043e-01 -3.45124262e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022228252 0.025471316 -0.003561199 -0.013606948 -0.001591505 -0.022044035 0.010094261 0.007904829 0.041019607 0.014769386 -0.017874713 0.008500703 -0.024538825 0.025148070 -0.011588707 -0.000475950 0.003632105 -0.001200408 -0.036856215 -0.005348101 -0.005112912 0.039983039 -0.017727689 0.008239694 -0.003960848 0.004562983 0.027890858 -0.012954385 0.013678181 -0.006216408 0.001067546 -0.017606768 0.005406992 -0.004859673 0.007455648 -0.003049920 -0.001427441 -0.008554223 0.002278106 -0.013432909 -0.005454606 -0.000702836 0.016328009 -0.012811342 -0.035256686 0.007208166 -0.002188208 -0.001423353 0.002372437 0.004212090 0.003598530 0.000009360 -0.002112042 0.005330480 0.006305614 0.004055518 -0.000136916 0.007129478 0.001111371 0.000887242 -0.004161316 0.004160235 -0.001951002 -0.000947563 -0.005904390 0.001586246 -0.006356193 -0.002185171 -0.000456738 -0.003286371 0.001708920 -0.007349008 -0.004486440 -0.003167203 -0.006056182 0.003855529 -0.000575306 0.001367851 0.041019607 0.012997147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -759.351621500697 -759.352560604216 -0.000939103519 -759.352513612341 0.000046991875 -759.352569900971 -0.000056288631 -759.352570521481 -0.000000620510 -759.352644354284 -0.000073832803 -759.352644480141 -0.000000125857 -759.352644479576 0.000000000565 -759.352644570497 -0.000000090920 -759.352644588331 -0.000000017835 -759.352644589603 -0.000000001272 -759.352644589641 -0.000000000038 -759.352644589651 -0.000000000010 -759.352644590 13 7.559124014423e+02 -3.731552763412e+03 1.236948510875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 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 -18.868613 -18.823718 -18.779395 -14.071933 -14.035872 -10.047297 -10.022193 -9.990038 -9.989477 -9.938404 -9.921252 -9.920216 -9.919448 -9.919237 -9.919106 -9.918957 -1.073608 -1.023222 -0.949556 -0.883213 -0.823446 -0.787282 -0.724563 -0.701475 -0.688764 -0.676122 -0.603143 -0.579963 -0.550374 -0.544264 -0.526125 -0.489719 -0.463830 -0.455392 -0.441839 -0.435250 -0.427718 -0.415867 -0.412296 -0.400733 -0.388579 -0.384925 -0.375645 -0.371322 -0.350523 -0.345346 -0.325341 -0.324054 -0.314732 -0.308697 -0.298097 -0.285265 -0.273028 -0.257261 -0.247240 -0.239523 -0.228849 -0.100989 -0.069975 -0.059018 -0.048287 -0.012611 0.006534 0.050973 0.083793 0.094333 0.096612 0.101438 0.115059 0.122413 0.126124 0.128579 0.138150 0.140697 0.153542 0.154543 0.157771 0.165547 0.166588 0.184973 0.203541 0.207655 0.226735 0.232508 0.241596 0.248262 0.253108 0.253671 0.264599 0.265986 0.269737 0.285282 0.294885 0.321845 0.323174 0.330814 0.332191 0.344340 0.348950 0.355960 0.361273 0.368314 0.375698 0.378074 0.382119 0.388447 0.397951 0.405770 0.418722 0.426672 0.447319 0.461503 0.470012 0.482167 0.487134 0.493687 0.503232 0.535436 0.539838 0.560757 0.579485 0.588575 0.611805 0.616735 0.626712 0.641165 0.648975 0.658247 0.677968 0.690046 0.713985 0.722124 0.748017 0.797642 0.815360 0.826544 0.850246 0.867295 0.876782 0.902307 0.919905 0.936152 0.947327 0.968760 0.982384 1.039374 1.041601 1.055477 1.082487 1.090165 1.113979 1.130278 1.158388 1.186140 1.228133 1.261043 1.267100 1.306836 1.344226 1.467116 1.476555 1.620392 1.650864 1.712473 22.299014 22.347160 22.410459 22.490924 22.544072 22.567733 22.593643 22.596739 22.670046 22.678377 22.764180 31.443633 31.528763 41.459902 41.469023 41.501180 29.115390 29.116252 29.117083 22.047168 22.045416 15.958429 15.953232 15.957152 15.951853 15.953740 15.956090 15.954383 15.954274 15.955907 15.954824 15.955763 2.301043 2.488392 2.807830 2.289373 2.061934 1.590930 1.665074 1.694110 1.609520 1.659423 1.738917 1.782285 1.690812 1.723031 1.710836 1.215828 1.403415 1.453968 1.585922 1.519342 1.774827 1.323507 1.538142 1.501444 1.577349 1.271763 2.014035 1.317285 1.188446 1.538096 1.982386 1.737568 1.393376 1.680586 2.203176 1.755974 2.228026 1.993618 2.397925 1.144196 1.455532 2.013539 1.844478 2.232545 1.435825 2.974826 1.866028 2.267266 1.606615 1.349876 1.851423 1.786912 1.779736 1.192078 1.441287 1.389093 1.314197 1.189912 1.585955 1.394785 1.311302 1.843547 1.104561 2.011583 1.324202 1.231280 1.558230 1.321360 1.377150 1.425168 1.562477 1.196991 1.515458 1.446090 1.589786 1.452469 1.625288 1.565185 1.863189 1.507012 1.904763 1.782771 2.169375 2.137666 2.154490 1.526543 1.586498 1.717666 1.830931 1.969146 1.737227 1.934244 2.301038 2.259750 2.099046 1.953972 1.583223 3.172607 1.858170 2.354789 2.932544 2.101046 2.069653 2.329776 2.283894 1.992872 2.355228 3.050831 2.396150 2.236317 1.911627 2.392306 2.615339 2.384427 2.612115 2.636778 2.357102 2.683273 2.640007 2.678156 2.857031 2.549830 2.775387 2.862139 2.761324 2.754938 2.845468 2.755122 2.953708 2.558971 3.016998 2.755760 2.741317 2.765037 2.710702 2.714760 2.894550 2.669688 2.940223 2.725834 3.028396 3.160424 3.411714 3.863327 3.303615 5.099533 5.073714 5.205562 57.409724 57.405841 57.411605 57.411142 57.405573 57.388186 57.397485 57.388212 57.396791 57.393668 57.380711 80.067448 80.068424 105.845514 105.849024 105.844815 7.559124014423D+02 PT3813.900S 2017-07-12T14:11:30.000+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 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.165799 -0.211209 -0.224149 -0.085560 -0.029364 0.312519 -0.015429 0.206624 -0.389093 -0.358476 -0.381446 -0.237644 -0.238521 -0.235431 0.282235 -0.755337 0.256247 0.264240 0.269959 0.274426 0.237558 0.237285 0.238151 0.250625 0.250398 0.247192 0.00000 -10.04730 -10.02219 -9.99004 -9.98948 -9.93840 -9.92125 -9.92022 -9.91945 -9.91924 -9.91911 -9.91896 -1.07361 -1.02322 -0.94956 -0.88321 -0.82345 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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 -18.86861 -18.82372 -18.77939 -14.07193 -14.03587 -10.04730 -10.02219 -9.99004 -9.98948 -9.93840 -9.92125 -9.92022 -9.91945 -9.91924 -9.91911 -9.91896 -1.07361 -1.02322 -0.94956 -0.88321 -0.82345 -0.78728 -0.72456 -0.70148 -0.68876 -0.67612 -0.60314 -0.57996 -0.55037 -0.54426 -0.52612 -0.48972 -0.46383 -0.45539 -0.44184 -0.43525 -0.42772 -0.41587 -0.41230 -0.40073 -0.38858 -0.38493 -0.37564 -0.37132 -0.35052 -0.34535 -0.32534 -0.32405 -0.31473 -0.30870 -0.29810 -0.28527 -0.27303 -0.25726 -0.24724 -0.23952 -0.22885 -0.10099 -0.06997 -0.05902 -0.04829 -0.01261 0.00653 0.05097 0.08379 0.09433 0.09661 0.10144 0.11506 0.12241 0.12612 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13268 0.85886 0.98436 0.91705 1.02945 1.12172 1.17965 0.28372 0.30289 0.38880 1.13246 0.85925 0.95564 0.89871 1.04606 1.21863 1.13691 0.24324 0.41565 0.34825 1.13255 0.85914 0.97902 0.85515 1.21330 1.04228 1.11789 0.41478 0.32025 0.29908 1.15986 0.83015 0.89580 0.77314 0.91541 1.06736 0.92183 -0.04367 0.31259 0.29429 1.16041 0.82951 0.94506 0.84905 0.68037 1.05895 0.96582 0.01728 0.24960 0.28370 1.17432 0.81387 0.75372 0.46169 0.88006 0.90458 0.83231 -0.10177 -0.14246 0.10759 1.17444 0.81379 0.78677 0.38808 0.93787 0.81777 0.80163 -0.05756 0.14578 0.21001 1.17452 0.81388 0.80010 0.29891 0.94272 0.76266 0.79688 -0.10469 0.09423 0.15991 1.17430 0.81417 0.73925 0.69565 0.82291 0.99886 0.80657 0.05324 0.20818 0.08680 1.17438 0.81402 0.75342 0.56024 0.92096 0.89966 0.78923 0.05017 0.18018 0.20535 1.17439 0.81399 0.75427 0.56790 0.93473 0.88533 0.78693 0.07683 0.16060 0.21534 1.17441 0.81414 0.75510 0.52892 0.92290 0.88836 0.79438 0.03708 0.09819 0.21144 1.17441 0.81412 0.75460 0.52873 0.91453 0.89713 0.79421 -0.00819 0.15231 0.20551 1.17444 0.81415 0.75849 0.52838 0.94014 0.87396 0.78086 0.14831 0.03433 0.17622 1.17473 0.81403 0.81830 0.21925 0.78061 0.75224 0.87977 0.08262 0.11225 0.06157 1.17416 0.81434 0.72786 0.71470 0.92832 0.94564 0.87501 0.19792 0.21011 0.15399 0.49770 0.23234 0.50792 0.22634 0.51262 0.22240 0.51187 0.21527 0.51536 0.25157 0.51540 0.25208 0.51537 0.25118 0.50167 0.23985 0.50214 0.24552 0.50466 0.24631 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 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.199185 -0.254799 -0.233450 -0.126757 -0.039741 0.316083 -0.018599 0.260869 -0.399932 -0.347610 -0.370305 -0.224911 -0.227377 -0.229281 0.304621 -0.742046 0.269960 0.265734 0.264976 0.272855 0.233074 0.232516 0.233447 0.258478 0.252345 0.249036 0.00000 -4.10225354e-01 -9.38254647e-01 -1.90266988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0427 -2.3848 -0.4836 2.6473 -74.8347 -94.2372 -90.4363 -7.3845 -6.6179 -3.4778 11.6680 -7.7345 -3.9335 -7.3845 -6.6179 -3.4778 -80.5452 10.0458 8.2618 -20.3709 -40.0558 -61.1209 18.6735 6.0579 8.1489 7.0908 -6073.2093 -491.6364 -364.0956 -223.0377 -211.3421 -53.8822 47.1129 72.4551 62.8343 -1164.8502 -1155.0235 -137.6852 -70.2185 20.4867 -31.0679 0 -759.3526446 9.723E-9 6.556E-5 8.6748844,-5.7503893,-2.9244951,-5.4902153,-4.9202234,-2.585657 C01 [X(C11H10N2O3)] -0.4102254 -0.9382546 -0.190267 @ -0.000094336 0.000001208 -0.000024085 0.000239492 0.000018190 -0.000147171 -0.000015948 -0.000004213 0.000011224 -0.000091359 -0.000135898 0.000097576 0.000084749 0.000042530 -0.000016735 -0.000072243 -0.000054651 0.000024713 0.000083664 0.000038656 -0.000029411 0.000142518 0.000090463 -0.000054290 -0.000138085 0.000068685 0.000096069 0.000058241 0.000012941 0.000000346 0.000067763 0.000034461 -0.000031329 -0.000029118 0.000039314 -0.000021855 -0.000017556 -0.000040875 0.000019522 -0.000047919 -0.000000276 -0.000006987 -0.000220168 0.000037974 0.000071744 0.000030056 -0.000168158 -0.000054441 0.000003477 -0.000027455 0.000029109 0.000034339 -0.000026405 0.000047613 -0.000010498 0.000019843 -0.000013708 -0.000002748 -0.000021036 0.000015259 -0.000004694 0.000011174 -0.000008763 -0.000004070 -0.000009901 0.000011329 -0.000018500 -0.000011996 0.000000284 0.000006148 0.000056416 -0.000011142 -0.000008078 0.000006286 -0.000006846 0.000024875 0.000022724 0.000001979 208.12929999999994 AuxInfo=1/0/N:16,14,12,13,10,11,9,15,6,8,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:26OOO1N2N2C3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;;s4s5s6;s1s4;s2s8;s6;s6;s10;s11;s12s13;s2s3;s15;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000138532 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,14,12,13,10,11,9,15,6,8,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:26OOO1N2N2C3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;;s4s5s6;s1s4;s2s8;s6;s6;s10;s11;s12s13;s2s3;s15;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3234.inp" -scrdir="/scratch/" chk=000138532-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 000138532 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000225 0.000068 0.168105 0.033928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.048762e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.3392111277 180 424 180 57 57 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 26 26 26 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 0 208.12929999999994 AuxInfo=1/0/N:16,14,12,13,10,11,9,15,6,8,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:26OOO1N2N2C3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;;s4s5s6;s1s4;s2s8;s6;s6;s10;s11;s12s13;s2s3;s15;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.996900 0.000000 3.948266 2.341553 0.000000 2.273752 3.506537 5.136521 0.000000 1.469757 4.290483 5.417421 2.329400 0.000000 3.647568 5.805215 7.364410 2.533645 2.487110 0.000000 2.216487 4.429923 5.902161 1.416042 1.360136 1.468555 0.000000 1.405425 2.428428 3.850582 1.325692 2.296409 3.575842 2.164194 0.000000 2.493140 1.486007 2.766836 2.540306 3.713876 5.001730 3.636926 1.492213 0.000000 4.358917 6.850796 8.271298 3.821155 2.939754 1.421377 2.513103 4.664914 6.147292 0.000000 4.679059 6.340014 8.060184 2.933038 3.754833 1.419898 2.493068 4.215163 5.454145 2.458828 0.000000 5.755493 8.149901 9.645677 4.982652 4.347505 2.449317 3.798867 5.961927 7.420997 1.408671 2.829853 0.000000 6.002565 7.728922 9.467740 4.343476 4.935111 2.450260 3.787544 5.620125 6.861716 2.831177 1.410457 2.450332 0.000000 6.456749 8.537861 10.185140 5.196347 5.176098 2.830166 4.298636 6.364696 7.732056 2.449571 2.448862 1.416239 1.414555 0.000000 3.688522 1.416203 1.247185 4.726699 5.111516 6.954744 5.518549 3.496045 2.464634 7.889840 7.612722 9.243470 9.010813 9.746632 0.000000 4.691830 2.391251 2.474146 5.780066 5.998902 7.851075 6.470441 4.635674 3.773594 8.705336 8.530727 10.038436 9.889835 10.576895 1.509226 0.000000 2.800245 2.116202 2.237478 3.271794 4.114864 5.612691 4.226038 2.162112 1.106158 6.678157 6.141141 7.979234 7.538891 8.358097 2.474217 3.963443 0.000000 3.395524 2.099238 3.507767 2.674079 4.410238 5.203022 4.007237 2.120070 1.099959 6.485748 5.365689 7.651959 6.734146 7.762877 3.172238 4.373522 1.815381 0.000000 4.076702 6.791757 8.020162 4.142987 2.608510 2.179522 2.729723 4.706796 6.192949 1.094958 3.447496 2.180958 3.926091 3.445865 7.684279 8.448730 6.634200 6.704180 0.000000 4.651892 5.840690 7.621555 2.551758 4.046274 2.171554 2.687510 3.875419 4.904270 3.443222 1.094303 3.923997 2.187368 3.447835 7.163961 8.118692 5.634347 4.627394 4.340403 0.000000 6.464196 8.993671 10.403117 5.950870 5.006941 3.441435 4.681644 6.836335 8.317746 2.171427 3.925124 1.095271 3.442884 2.180921 10.019976 10.766963 8.833345 8.624484 2.510582 5.019260 0.000000 6.850316 8.306677 10.107575 4.982232 5.893993 3.442013 4.664415 6.300403 7.415513 3.926442 2.173189 3.443484 1.095266 2.179934 9.635207 10.518717 8.116723 7.136584 5.021355 2.520582 4.348758 0.000000 7.548338 9.611032 11.278403 6.266840 6.250404 3.925749 5.394214 7.452767 8.806125 3.440865 3.441144 2.181349 2.180590 1.095584 10.832835 11.645553 9.434462 8.798711 4.350643 4.355384 2.511856 2.512158 0.000000 4.417370 2.644876 3.179569 5.644597 5.572672 7.458884 6.137268 4.569499 4.044438 8.192923 8.227971 9.508666 9.540674 10.121496 2.151374 1.103407 4.386456 4.738634 7.875145 7.930168 10.174841 10.226557 11.174392 0.000000 5.342192 2.650383 3.179426 6.053208 6.600012 8.203018 6.883711 5.040513 4.070400 9.152500 8.728311 10.432557 10.065690 10.849169 2.154605 1.103596 4.412659 4.414570 9.004803 8.218310 11.215932 10.602912 11.896466 1.777604 0.000000 5.428904 3.340041 2.637889 6.714426 6.770800 8.768723 7.358133 5.502404 4.596224 9.567104 9.509328 10.926544 10.878066 11.527613 2.145445 1.098938 4.568547 5.235180 9.233871 9.118492 11.615652 11.533262 12.604146 1.803246 1.802733 0.000000 C11H10N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:16,14,12,13,10,11,9,15,6,8,7,4,5,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.2,13.2,14.1/rA:26OOO1N2N2C3C3C3CC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s1;;s4s5s6;s1s4;s2s8;s6;s6;s10;s11;s12s13;s2s3;s15;s9;s9;s10;s11;s12;s13;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9913215 0.1901324 0.1828542 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= 6786 NPrTT= 35346 LenC2= 5794 LenP2D= 19247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.55D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.090642716169 -758.896304708764 0.194338007405 -759.229671599261 -0.333366890497 -759.271780784971 -0.042109185710 -759.342745088132 -0.070964303161 -759.351863210549 -0.009118122417 -759.352421059721 -0.000557849171 -759.352583803120 -0.000162743400 -759.352613922002 -0.000030118882 -759.352618360085 -0.000004438083 -759.352665390817 -0.000047030732 -759.352665506180 -0.000000115363 -759.352665577540 -0.000000071360 -759.352665653317 -0.000000075777 -759.352665678174 -0.000000024857 -759.352665678766 -0.000000000592 -759.352665678817 -0.000000000050 -759.352665678827 -0.000000000010 -759.352665678830 -0.000000000003 -759.352665679 19 7.559122897308e+02 -3.731552467708e+03 1.236948301171e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662882. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 4.38D+02 1.04D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 1.41D+02 2.84D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 8.35D-01 1.23D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 5.57D-04 2.08D-03. 65 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 8.51D-08 3.20D-05. 11 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 9.49D-12 3.52D-07. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 2.54D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.195 -7.612 125.972 -10.085 1.056 79.736 382.054 -34.535 284.504 -38.637 13.480 139.733 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1046.400S 2017-07-12T14:16:29.000+02:00 -18.86861 -18.82372 -18.77940 -14.07193 -14.03587 -10.04731 -10.02219 -9.99003 -9.98948 -9.93841 -9.92126 -9.92022 -9.91946 -9.91924 -9.91911 -9.91896 -1.07361 -1.02323 -0.94956 -0.88321 -0.82345 -0.78729 -0.72456 -0.70148 -0.68877 -0.67612 -0.60314 -0.57996 -0.55038 -0.54426 -0.52613 -0.48972 -0.46383 -0.45539 -0.44184 -0.43525 -0.42772 -0.41587 -0.41230 -0.40073 -0.38858 -0.38493 -0.37564 -0.37133 -0.35053 -0.34535 -0.32534 -0.32406 -0.31474 -0.30870 -0.29810 -0.28527 -0.27303 -0.25726 -0.24725 -0.23953 -0.22885 -0.10099 -0.06997 -0.05902 -0.04829 -0.01261 0.00653 0.05098 0.08378 0.09432 0.09662 0.10144 0.11505 0.12241 0.12613 0.12858 0.13816 0.14068 0.15354 0.15453 0.15776 0.16555 0.16658 0.18496 0.20353 0.20766 0.22673 0.23250 0.24159 0.24828 0.25310 0.25367 0.26460 0.26598 0.26971 0.28530 0.29488 0.32183 0.32316 0.33086 0.33219 0.34432 0.34893 0.35593 0.36129 0.36831 0.37569 0.37803 0.38209 0.38843 0.39796 0.40574 0.41869 0.42668 0.44732 0.46150 0.47001 0.48215 0.48714 0.49368 0.50324 0.53542 0.53984 0.56075 0.57949 0.58858 0.61181 0.61672 0.62669 0.64115 0.64899 0.65824 0.67797 0.69005 0.71399 0.72214 0.74806 0.79764 0.81536 0.82656 0.85025 0.86730 0.87676 0.90232 0.91989 0.93615 0.94732 0.96872 0.98238 1.03937 1.04159 1.05547 1.08250 1.09016 1.11398 1.13029 1.15842 1.18616 1.22811 1.26104 1.26707 1.30681 1.34423 1.46710 1.47652 1.62039 1.65086 1.71247 22.29901 22.34715 22.41046 22.49092 22.54406 22.56774 22.59364 22.59674 22.67004 22.67837 22.76417 31.44363 31.52877 41.45990 41.46902 41.50117 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 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.199229 -0.254738 -0.233364 -0.126823 -0.039780 0.316118 -0.018598 0.261004 -0.399882 -0.347683 -0.370271 -0.224878 -0.227385 -0.229283 0.304425 -0.742101 0.269921 0.265736 0.265003 0.272865 0.233051 0.232538 0.233453 0.258495 0.252362 0.249045 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 O O O N N C C C C C C C C C C C -0.199229 -0.254738 -0.233364 -0.126823 -0.039780 0.316118 -0.018598 0.261004 0.135775 -0.082680 -0.097407 0.008172 0.005154 0.004170 0.304425 0.017801 0.00000 -4.22155415e-01 7.02756311e-01 6.42464050e-01 2.33194933e+02 -7.61181873e+00 1.25972111e+02 -1.00845576e+01 1.05646425e+00 7.97355824e+01 -5.3096 -0.0010 -0.0008 -0.0003 3.7066 5.9748 17.0452 28.8974 33.6538 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 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 16.8786 28.8814 33.6416 42.7551 74.3529 102.3611 104.5262 183.8608 226.0512 250.9348 295.0243 314.7520 366.6597 402.4799 432.3188 482.3515 488.3264 560.1711 593.1625 614.5851 643.0696 676.7400 699.9276 712.9150 736.7246 787.2848 792.0203 814.4010 862.9019 897.1159 917.8882 939.3701 947.7169 989.5413 992.9513 993.4418 1006.7454 1013.6796 1028.6468 1044.5089 1079.1574 1099.9049 1171.7965 1175.0561 1185.5914 1189.2439 1254.8361 1267.6899 1329.5918 1340.4982 1385.6794 1386.3666 1418.1244 1446.3055 1452.2770 1453.3469 1454.2081 1508.7737 1552.1981 1589.9338 1619.1646 1671.2128 3011.8681 3015.9238 3100.3342 3116.1929 3131.5972 3142.6606 3148.1322 3154.5447 3164.8897 3173.9040 5.3059 7.4065 1.3661 2.7186 4.1339 5.4919 5.0466 6.2174 6.5283 5.9224 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