Gaussian 09 GINC-KIMIK2132 CBGUSER 000066045 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.09329999999994 0 1 AuxInfo=1/0/N:13,14,11,12,6,7,8,9,10,3,4,5,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:28OOO1O1O1CCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s4s6;s2s5s7;s1;s2;s11;s12;s6;s6;s7;s7;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25622.inp" -scrdir="/scratch/" chk=000066045.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 6 6 6 6 7 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 9 11 10 12 8 9 10 8 9 15 16 8 10 17 18 13 19 20 14 21 22 23 24 25 26 27 28 1.3676 1.4313 1.3671 1.4313 1.2291 1.2226 1.2228 1.5188 1.509 1.0955 1.0957 1.5188 1.5089 1.0955 1.0955 1.5138 1.0958 1.0957 1.5139 1.0958 1.0957 1.0936 1.095 1.0951 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 8 8 8 9 9 15 8 8 8 10 10 17 3 3 6 1 1 4 2 2 5 1 1 1 13 13 19 2 2 2 14 14 21 11 11 11 23 23 24 12 12 12 26 26 27 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 9 15 16 15 16 16 10 17 18 17 18 18 6 7 7 4 6 6 5 7 7 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 115.5487 115.5389 116.847 107.3425 107.2472 107.7641 107.6824 109.8619 116.5378 107.3495 107.3707 107.8127 107.7643 109.9241 122.4773 122.2458 115.2513 125.6049 108.5984 125.7962 125.6612 108.707 125.6205 109.0137 109.4638 109.4552 109.7421 109.7513 109.4005 109.0055 109.4616 109.4637 109.747 109.7404 109.4084 110.9642 110.6069 110.5995 108.8444 108.8426 106.8689 110.9566 110.6048 110.6063 108.8427 108.8429 106.8736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 12 12 10 10 10 9 9 15 15 16 16 8 8 15 15 16 16 10 10 17 17 18 18 8 8 17 17 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 11 11 11 10 10 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 4 6 13 19 20 5 7 14 21 22 3 7 3 7 3 7 1 4 1 4 1 4 3 6 3 6 3 6 2 5 2 5 2 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -0.0114 179.752 -179.9954 -59.948 59.9511 -0.0154 -178.8476 -179.9984 -59.9513 59.9612 -2.9011 178.9009 118.1837 -60.0143 -123.8053 57.9968 -179.0247 0.7381 60.1126 -120.1246 -58.3504 121.4124 1.1245 179.3271 122.072 -59.7254 -119.7763 58.4263 179.8279 0.995 59.1264 -119.7065 -59.4804 121.6867 -179.9996 -59.0952 59.1031 60.1249 -178.9707 -60.7725 -60.129 60.7754 178.9736 -179.9968 -59.1009 59.1061 60.1325 -178.9717 -60.7646 -60.1274 60.7685 178.9756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5276 LenP2D= 17202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.66D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00124 0.00319 0.00560 0.00583 0.00608 0.01150 0.01281 0.02121 0.02142 0.03168 0.03885 0.03899 0.04800 0.04960 0.05288 0.05492 0.05521 0.05652 0.05670 0.05675 0.05807 0.05828 0.05939 0.06544 0.09563 0.09909 0.10783 0.11343 0.12870 0.13482 0.13569 0.13580 0.15919 0.15926 0.15999 0.16003 0.16019 0.16120 0.17994 0.18384 0.20527 0.21858 0.21996 0.23114 0.24853 0.25071 0.25147 0.25290 0.26089 0.27545 0.28998 0.30561 0.30947 0.31201 0.31685 0.32171 0.33945 0.34143 0.34147 0.34159 0.34172 0.34190 0.34217 0.34235 0.34237 0.34266 0.34287 0.34408 0.34515 0.34796 0.39234 0.40070 0.48139 0.49291 0.88122 0.92715 0.94543 RFO step: Lambda=-3.53045393D-09. 1 2 0.00076721 0.00000022 0.00000007 0.00000002 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 A44 A45 A46 A47 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 2.61987 2.83973 2.63273 2.82945 2.36618 2.37122 2.36239 2.91956 2.88551 2.07750 2.09164 2.89880 2.86855 2.08970 2.09067 2.87980 2.08767 2.08740 2.88112 2.08752 2.08830 2.08848 2.08447 2.08480 2.08873 2.08534 2.08489 2.02733 2.02229 1.95817 1.89869 1.89514 1.92166 1.87340 1.91637 1.96086 1.89157 1.88181 1.92859 1.92243 1.87591 2.10855 2.15563 2.01888 2.16049 1.93145 2.19122 2.16129 1.92860 2.19319 1.86105 1.88626 1.88273 1.97062 1.96871 1.89078 1.86420 1.88318 1.88929 1.96701 1.96761 1.88930 1.91326 1.93641 1.93825 1.89059 1.89085 1.89325 1.91515 1.93780 1.93529 1.89069 1.89069 1.89300 0.00945 -3.12617 -3.12435 -1.00106 1.03974 -0.05309 3.07454 3.13871 -1.02539 1.01551 -1.98954 1.16919 0.14090 -2.98356 2.22591 -0.89855 2.08387 -1.05162 -0.03344 3.11426 -2.11879 1.02891 0.18603 -2.97322 2.32205 -0.83720 -1.93552 1.18842 -1.64246 1.48486 2.52579 -0.63008 0.45573 -2.70014 -3.13463 -1.04732 1.05977 1.07967 -3.11620 -1.00911 -1.07115 1.01616 3.12325 3.13449 -1.05917 1.04655 1.06942 -3.12424 -1.01853 -1.07579 1.01374 3.11946 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00006 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00008 -0.00007 -0.00004 0.00005 -0.00002 0.00000 -0.00003 0.00005 0.00002 0.00001 0.00001 -0.00006 -0.00005 0.00001 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00010 0.00004 0.00004 0.00003 -0.00002 -0.00007 -0.00002 -0.00005 -0.00003 -0.00022 -0.00020 -0.00016 -0.00013 -0.00022 -0.00020 0.00058 0.00050 0.00058 0.00050 0.00056 0.00049 -0.00017 -0.00020 -0.00014 -0.00017 -0.00018 -0.00020 0.00026 0.00020 0.00020 0.00015 0.00027 0.00022 0.00008 0.00008 0.00008 0.00007 0.00008 0.00007 0.00009 0.00009 0.00009 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00007 -0.00005 -0.00005 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00007 -0.00014 -0.00019 -0.00017 -0.00009 -0.00009 0.00012 0.00013 0.00013 0.00004 0.00004 0.00005 0.00005 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00001 0.00004 -0.00023 -0.00024 -0.00024 -0.00024 -0.00023 -0.00024 0.00008 0.00007 0.00008 0.00007 0.00008 0.00007 0.00007 0.00005 0.00006 0.00014 0.00012 0.00013 0.00012 0.00010 0.00011 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00007 -0.00012 -0.00011 -0.00012 -0.00003 -0.00004 -0.00001 0.00004 0.00000 0.00003 -0.00002 0.00004 -0.00006 0.00000 0.00000 -0.00006 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00008 -0.00008 -0.00004 0.00006 0.00000 -0.00003 -0.00002 0.00004 0.00002 0.00001 0.00000 -0.00006 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00005 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00010 -0.00015 -0.00014 -0.00011 -0.00016 0.00010 0.00008 0.00010 -0.00019 -0.00016 -0.00011 -0.00008 -0.00021 -0.00019 0.00058 0.00053 0.00058 0.00053 0.00058 0.00053 -0.00041 -0.00044 -0.00038 -0.00041 -0.00041 -0.00044 0.00033 0.00027 0.00028 0.00022 0.00034 0.00029 0.00015 0.00014 0.00014 0.00022 0.00020 0.00020 0.00021 0.00020 0.00020 -0.00015 -0.00013 -0.00014 -0.00012 -0.00010 -0.00011 -0.00018 -0.00016 -0.00017 2.61984 2.83969 2.63272 2.82949 2.36618 2.37125 2.36237 2.91961 2.88545 2.07750 2.09164 2.89874 2.86860 2.08969 2.09069 2.87980 2.08767 2.08740 2.88114 2.08752 2.08829 2.08847 2.08447 2.08480 2.08873 2.08534 2.08489 2.02732 2.02226 1.95825 1.89861 1.89510 1.92172 1.87341 1.91634 1.96084 1.89162 1.88183 1.92860 1.92243 1.87585 2.10850 2.15564 2.01891 2.16047 1.93146 2.19123 2.16131 1.92859 2.19320 1.86104 1.88622 1.88278 1.97060 1.96873 1.89078 1.86418 1.88316 1.88926 1.96701 1.96763 1.88933 1.91325 1.93639 1.93828 1.89059 1.89085 1.89324 1.91516 1.93781 1.93526 1.89069 1.89069 1.89301 0.00948 -3.12619 -3.12445 -1.00121 1.03960 -0.05320 3.07437 3.13881 -1.02531 1.01561 -1.98973 1.16903 0.14079 -2.98364 2.22569 -0.89873 2.08445 -1.05109 -0.03285 3.11479 -2.11821 1.02944 0.18562 -2.97365 2.32167 -0.83760 -1.93593 1.18798 -1.64213 1.48513 2.52607 -0.62985 0.45607 -2.69986 -3.13448 -1.04719 1.05990 1.07989 -3.11600 -1.00891 -1.07094 1.01635 3.12344 3.13434 -1.05930 1.04641 1.06930 -3.12434 -1.01863 -1.07597 1.01358 3.11929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.002130 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.401631e-09 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 5 6 6 6 6 7 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 9 11 10 12 8 9 10 8 9 15 16 8 10 17 18 13 19 20 14 21 22 23 24 25 26 27 28 1.3864 1.5027 1.3932 1.4973 1.2521 1.2548 1.2501 1.545 1.5269 1.0994 1.1068 1.534 1.518 1.1058 1.1063 1.5239 1.1047 1.1046 1.5246 1.1047 1.1051 1.1052 1.1031 1.1032 1.1053 1.1035 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 8 8 8 9 9 15 8 8 8 10 10 17 3 3 6 1 1 4 2 2 5 1 1 1 13 13 19 2 2 2 14 14 21 11 11 11 23 23 24 12 12 12 26 26 27 1 2 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 9 15 16 15 16 16 10 17 18 17 18 18 6 7 7 4 6 6 5 7 7 13 19 20 19 20 20 14 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 116.1574 115.8684 112.1947 108.7867 108.5836 110.1029 107.3382 109.7999 112.349 108.3792 107.8198 110.5003 110.1472 107.4815 120.8108 123.5083 115.6731 123.787 110.6642 125.5479 123.833 110.5009 125.6608 106.6303 108.0745 107.8725 112.9081 112.7986 108.3338 106.8108 107.8981 108.2484 112.7014 112.7358 108.2486 109.6215 110.9479 111.0535 108.323 108.3375 108.4751 109.7301 111.0276 110.8837 108.3283 108.3284 108.461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 12 12 10 10 10 9 9 15 15 16 16 8 8 15 15 16 16 10 10 17 17 18 18 8 8 17 17 18 18 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 11 11 11 10 10 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 4 6 13 19 20 5 7 14 21 22 3 7 3 7 3 7 1 4 1 4 1 4 3 6 3 6 3 6 2 5 2 5 2 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 0.5414 -179.1162 -179.0123 -57.3566 59.5729 -3.0419 176.158 179.8346 -58.7505 58.1844 -113.9924 66.9895 8.0729 -170.9452 127.5352 -51.4829 119.3969 -60.2534 -1.9157 178.4341 -121.3975 58.9523 10.6586 -170.3529 133.0437 -47.9678 -110.8972 68.0913 -94.106 85.076 144.7173 -36.1007 26.1112 -154.7068 -179.6013 -60.0071 60.7202 61.8607 -178.5452 -57.8179 -61.3726 58.2215 178.9488 179.5931 -60.686 59.9628 61.2731 -179.006 -58.3572 -61.638 58.0829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.09329999999994 AuxInfo=1/0/N:13,14,11,12,6,7,8,9,10,3,4,5,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:28OOO1O1O1CCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s4s6;s2s5s7;s1;s2;s11;s12;s6;s6;s7;s7;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.236000 0.000000 4.215774 4.205003 0.000000 2.304777 6.643636 2.689897 0.000000 6.635287 2.305076 2.669583 5.357905 0.000000 2.337495 4.902816 2.412922 2.435215 4.430450 0.000000 4.901177 2.338548 2.410292 4.439878 2.433309 2.565475 0.000000 3.735167 3.733287 1.229092 2.932704 2.922541 1.518803 1.518816 0.000000 1.367589 6.259694 2.877600 1.222620 5.392061 1.509039 3.938327 2.579550 0.000000 6.256651 1.367110 2.865690 5.398713 1.222794 3.935477 1.508854 2.575116 5.154104 0.000000 1.431346 8.563793 5.177299 2.713041 7.752181 3.672767 6.226044 4.939130 2.368016 7.508065 0.000000 8.562009 1.431294 5.161981 7.757433 2.713460 6.225458 3.673202 4.934788 7.508462 2.367442 9.850000 0.000000 2.398335 9.590024 6.538768 4.202479 9.024534 4.718133 7.267389 6.132862 3.663911 8.649371 1.513755 10.938148 0.000000 9.591256 2.398275 6.525647 9.032137 4.202982 7.270417 4.719260 6.130744 8.652835 3.663373 10.940623 1.513881 11.916601 0.000000 2.572291 5.005287 3.077254 3.107357 4.820690 1.095506 2.785863 2.121045 2.118038 4.193843 3.927062 6.364620 4.781693 7.297508 0.000000 2.557174 4.990121 3.105743 3.112922 4.820536 1.095679 2.768818 2.119925 2.117104 4.188464 3.912860 6.347793 4.761511 7.274929 1.793397 0.000000 4.993248 2.566721 3.095929 4.823792 3.104394 2.783725 1.095502 2.121146 4.191926 2.118505 6.349665 3.916013 7.276581 4.769738 3.130508 2.536682 0.000000 4.998351 2.568773 3.084086 4.834862 3.113717 2.774002 1.095497 2.121418 4.196463 2.117873 6.361931 3.929149 7.287383 4.780826 2.544666 3.089094 1.793929 0.000000 2.072350 8.785749 5.223843 2.687361 7.820445 4.020046 6.478924 5.131727 2.647137 7.676237 1.095750 10.020044 2.147718 11.164423 4.525908 4.145091 6.532165 6.787656 0.000000 2.072216 8.806704 5.220888 2.687158 7.836638 4.022654 6.495904 5.142110 2.647013 7.692545 1.095715 10.045185 2.147808 11.192296 4.156517 4.515416 6.791844 6.566331 1.788542 0.000000 8.804317 2.072288 5.205387 7.842041 2.687811 6.491668 4.027768 5.137589 7.692570 2.646620 10.044848 1.095764 11.189223 2.147902 6.561038 6.786620 4.522347 4.169011 10.253750 10.122000 0.000000 8.781274 2.072245 5.205223 7.821682 2.687777 6.477965 4.015020 5.124777 7.673053 2.646684 10.017453 1.095672 11.160008 2.147749 6.789915 6.534532 4.136669 4.522961 10.068501 10.251114 1.788606 0.000000 3.355782 10.590140 7.338443 4.831309 9.899014 5.693146 8.256632 7.050075 4.507175 9.599830 2.161468 11.916114 1.093583 12.936742 5.793928 5.774895 8.291829 8.306079 2.496717 2.496864 12.138486 12.106953 0.000000 2.655642 9.574812 6.775785 4.629400 9.166277 4.810928 7.291210 6.265975 3.950723 8.709250 2.158053 10.947537 1.094983 11.857491 4.621764 4.929980 7.355672 7.146222 3.062266 2.496425 11.162166 11.273992 1.780018 0.000000 2.655650 9.555662 6.777831 4.629366 9.152458 4.808620 7.276147 6.257411 3.950657 8.694887 2.158062 10.924649 1.095117 11.831420 4.951116 4.598802 7.120424 7.346613 2.496246 3.062373 11.279604 11.110753 1.780107 1.759035 0.000000 10.590182 3.355611 7.323186 9.904850 4.831746 8.258252 5.693906 7.046657 9.601709 4.506531 11.917429 2.161430 12.935858 1.093512 8.313492 8.290651 5.780133 5.795337 12.110190 12.140248 2.496811 2.496633 13.942902 12.894354 12.866321 0.000000 9.557694 2.655628 6.765602 9.159998 4.629816 7.282613 4.805984 6.255810 8.698866 3.950204 10.927629 2.158213 11.832216 1.095082 7.363869 7.122126 4.603565 4.941551 11.115294 11.283144 3.062487 2.496331 12.867831 11.804860 11.647002 1.780023 0.000000 9.578642 2.655669 6.765835 9.177228 4.629903 7.294714 4.816545 6.266241 8.715924 3.950224 10.952462 2.158193 11.859447 1.095030 7.157008 7.350435 4.947527 4.625352 11.280747 11.168045 2.496447 3.062313 12.897145 11.700001 11.805667 1.779982 1.759099 0.000000 2.6532036 0.1917551 0.1800608 -10.03174 -10.03149 -9.99851 -9.95384 -9.95380 -9.92741 -9.92726 -9.89363 -9.89358 -1.03394 -1.03357 -0.97346 -0.95170 -0.94936 -0.74907 -0.73145 -0.70705 -0.68528 -0.60759 -0.58707 -0.53368 -0.51829 -0.49210 -0.47001 -0.45720 -0.45099 -0.44519 -0.43875 -0.42120 -0.41634 -0.40081 -0.39851 -0.36982 -0.36113 -0.35986 -0.35705 -0.35395 -0.35070 -0.34897 -0.32368 -0.31855 -0.31758 -0.30428 -0.30295 -0.26198 -0.26144 -0.23465 -0.22737 -0.18824 -0.06349 -0.04308 -0.03855 0.05573 0.06946 0.07787 0.08747 0.09034 0.10757 0.11064 0.11411 0.12388 0.15871 0.16088 0.16339 0.16404 0.16769 0.17135 0.17738 0.17927 0.17998 0.18872 0.19711 0.19944 0.20470 0.21521 0.21996 0.24141 0.24325 0.24590 0.25348 0.26495 0.26967 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112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81009 -18.81008 -18.75995 -18.75961 -18.75550 -10.03174 -10.03149 -9.99851 -9.95384 -9.95380 -9.92741 -9.92726 -9.89363 -9.89358 -1.03394 -1.03357 -0.97346 -0.95170 -0.94936 -0.74907 -0.73145 -0.70705 -0.68528 -0.60759 -0.58707 -0.53368 -0.51829 -0.49210 -0.47001 -0.45720 -0.45099 -0.44519 -0.43875 -0.42120 -0.41634 -0.40081 -0.39851 -0.36982 -0.36113 -0.35986 -0.35705 -0.35395 -0.35070 -0.34897 -0.32368 -0.31855 -0.31758 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-0.00500 0.01549 0.05535 0.05928 -0.01899 0.00774 -0.00365 -0.06303 -0.06856 0.09340 -0.09729 0.01542 -0.02822 -0.00229 -0.00174 0.00054 0.00028 0.00052 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85932 0.94806 0.87673 0.99744 1.19633 1.26291 0.12202 0.37599 0.46312 1.13231 0.85932 0.94808 0.87651 0.99743 1.19652 1.26290 0.12161 0.37617 0.46296 1.13255 0.85909 0.98443 0.85546 1.37834 1.08124 0.91063 0.41234 0.17898 0.31903 1.13252 0.85914 0.98076 0.84183 1.32366 1.06923 0.99469 0.41883 0.19162 0.35762 1.13252 0.85913 0.98082 0.84193 1.32410 1.06897 0.99430 0.41884 0.19145 0.35767 1.17413 0.81406 0.72613 0.66853 0.87509 0.92128 0.94119 0.09687 0.17836 0.20952 1.17413 0.81407 0.72613 0.66833 0.87520 0.92134 0.94125 0.09709 0.17798 0.21058 1.17459 0.81390 0.78774 0.33976 0.92315 0.87413 0.67677 0.03338 0.00371 0.16500 1.17453 0.81398 0.80187 0.20718 0.87311 0.86381 0.74121 0.05519 0.06748 0.17254 1.17453 0.81398 0.80184 0.20694 0.87300 0.86421 0.74135 0.05523 0.06760 0.17250 1.17432 0.81426 0.74906 0.57290 0.72087 0.91503 0.98697 0.01021 0.09069 0.19812 1.17432 0.81426 0.74905 0.57302 0.72136 0.91451 0.98699 0.01030 0.09067 0.19810 1.17418 0.81434 0.72675 0.67219 0.90269 0.89692 0.93813 0.16824 0.16180 0.22754 1.17418 0.81434 0.72675 0.67220 0.90250 0.89709 0.93812 0.16796 0.16211 0.22757 0.50611 0.23260 0.50648 0.23477 0.50639 0.23348 0.50629 0.23351 0.51762 0.25518 0.51762 0.25497 0.51760 0.25494 0.51765 0.25513 0.51166 0.27073 0.51276 0.25940 0.51272 0.25961 0.51170 0.27069 0.51274 0.25961 0.51274 0.25941 0.0051 -5.7235 0.0106 5.7235 -55.0880 -96.3077 -78.0067 -0.0335 0.0545 0.1125 21.3795 -19.8402 -1.5393 -0.0335 0.0545 0.1125 0.0535 2.0158 0.3692 -0.0419 -6.3073 -1.1187 -0.0001 5.1157 0.0402 0.0509 -5638.1374 -552.3460 -109.1145 -0.8777 -0.0469 -0.0314 0.6047 -0.0821 -0.4164 -1326.2851 -1143.2655 -96.1702 1.8746 -0.0268 0.0771 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 0 188.09329999999994 AuxInfo=1/0/N:13,14,11,12,6,7,8,9,10,3,4,5,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:28OOO1O1O1CCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s4s6;s2s5s7;s1;s2;s11;s12;s6;s6;s7;s7;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.656137 0.000000 4.098030 3.363109 0.000000 2.330532 5.516996 4.181274 0.000000 5.887261 2.333061 3.409287 4.690569 0.000000 2.397433 4.676039 2.436485 2.476682 4.648280 0.000000 4.430657 2.393009 2.457975 3.146515 2.465695 2.606437 0.000000 3.508510 3.268755 1.252128 3.115359 3.287313 1.544966 1.533981 0.000000 1.386375 5.513419 3.467948 1.254797 4.894967 1.526947 3.185266 2.549667 0.000000 5.603873 1.393181 2.834386 4.381502 1.250125 3.936474 1.517970 2.535384 4.477864 0.000000 1.502723 7.737826 5.391377 2.763643 6.633065 3.796091 5.465772 4.782083 2.452966 6.552400 0.000000 7.906135 1.497282 4.374416 6.819786 2.760537 6.045014 3.782290 4.557730 6.836519 2.450114 8.933060 0.000000 2.427203 8.928832 6.227665 4.249712 7.829550 4.807315 6.742841 5.838155 3.717098 7.780975 1.523924 10.078613 0.000000 8.978089 2.426265 5.280324 7.939505 4.248985 6.903734 4.802755 5.499852 7.885852 3.720637 10.113905 1.524626 11.240344 0.000000 2.408954 5.337224 2.544955 3.339914 5.371471 1.099364 3.522599 2.165525 2.166590 4.699492 3.911580 6.625585 4.597429 7.411614 0.000000 3.119443 4.786913 3.174703 2.781188 5.140584 1.106850 2.787623 2.168404 2.136357 4.244957 4.424501 6.245594 5.483055 6.939225 1.805017 0.000000 4.075346 3.272569 3.211210 2.342756 2.709729 2.756095 1.105820 2.155376 2.771225 2.168595 4.869654 4.559389 6.263232 5.682063 3.794323 2.950337 0.000000 4.986468 2.458681 3.091418 3.628345 3.305084 2.900856 1.106337 2.148439 3.680457 2.164506 6.084779 3.946844 7.373569 4.665202 3.813180 2.649601 1.783771 0.000000 2.123385 8.072023 6.016482 2.686754 7.070767 4.112939 5.711446 5.223093 2.697532 6.910403 1.104747 9.340774 2.203058 10.482781 4.377242 4.492446 5.002696 6.189865 0.000000 2.120657 7.470162 5.344512 2.720542 6.077261 4.109094 5.289257 4.775871 2.710230 6.188583 1.104604 8.559197 2.201602 9.841011 4.374701 4.837947 4.604018 6.046065 1.791177 0.000000 7.797373 2.116312 4.097580 6.972276 2.719955 6.091259 4.073628 4.550603 6.870656 2.699161 8.816558 1.104668 9.852008 2.201077 6.544178 6.466758 4.860241 4.459300 9.344779 8.405094 0.000000 8.286051 2.121156 5.090213 6.971549 2.680290 6.579225 4.118999 5.124803 7.172915 2.700743 9.174879 1.105081 10.392033 2.201819 7.268576 6.778914 4.676109 4.336762 9.531733 8.699798 1.790539 0.000000 3.400116 9.778556 7.204393 4.894993 8.519201 5.797417 7.573798 6.784984 4.580300 8.569162 2.162146 10.898511 1.105174 12.116671 5.668031 6.442240 6.989673 8.229945 2.554599 2.549807 10.672084 11.134963 0.000000 2.676985 8.798918 5.905709 4.678136 7.645767 4.889966 6.773329 5.735932 3.996485 7.669751 2.177390 9.851110 1.103053 11.024286 4.540721 5.718989 6.413737 7.494353 3.115643 2.549204 9.509922 10.209588 1.790145 0.000000 2.684620 9.321148 6.526309 4.662608 8.461323 4.899978 7.113546 6.119559 3.993323 8.268407 2.178850 10.542838 1.103227 11.606867 4.550521 5.436834 6.710547 7.616949 2.550159 3.115746 10.355125 10.932219 1.790450 1.790279 0.000000 9.918783 3.398797 6.144825 8.901525 4.892333 7.913025 5.790306 6.466146 8.861347 4.581633 11.022389 2.164253 12.125042 1.105310 8.390549 8.004218 6.629447 5.729220 11.431594 10.691267 2.550135 2.553189 12.983082 11.855980 12.533580 0.000000 9.242160 2.684996 5.799136 8.005463 4.661472 7.096780 4.915725 5.802554 8.055378 4.003423 10.361817 2.179361 11.567567 1.103516 7.698114 6.972426 5.724713 4.568248 10.620107 10.123533 3.115534 2.549765 12.432769 11.451025 11.898474 1.790690 0.000000 8.801325 2.676700 4.945833 8.000739 4.680878 6.641360 4.872520 5.296894 7.781981 3.997924 10.040642 2.177368 11.079760 1.103275 7.012772 6.663649 5.870992 4.679308 10.447218 9.866378 2.548395 3.114656 12.014819 10.826876 11.365189 1.790496 1.790535 0.000000 1.9548892 0.2231778 0.2183399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5454 LenP2D= 17709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.61D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -726.136700138232 -726.240813661949 -0.104113523717 -726.351259585650 -0.110445923701 -725.679625474803 0.671634110847 -726.520062582043 -0.840437107240 -726.560618780543 -0.040556198500 -726.563233167192 -0.002614386648 -726.563313047813 -0.000079880621 -726.563325701311 -0.000012653498 -726.563329849830 -0.000004148519 -726.563272125585 0.000057724245 -726.563271831325 0.000000294260 -726.563272406652 -0.000000575327 -726.563272464574 -0.000000057922 -726.563272470616 -0.000000006042 -726.563272471399 -0.000000000783 -726.563272471523 -0.000000000124 -726.563272471521 0.000000000001 -726.563272471532 -0.000000000011 -726.563272472 19 7.242478442299e+02 -3.442121800655e+03 1.121393834681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 4160749568 MDV= 4059873633 LenX= 4059873633 LenY= 4059844968 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02158257e-03 -2.25179544e+00 4.17503563e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006232273 -0.024096329 0.000651074 0.006067915 -0.024253657 0.001029291 0.000803698 0.030445490 -0.000524290 0.016140808 0.033422744 -0.000836036 -0.016844311 0.033179179 -0.000034375 -0.004834894 -0.004310724 -0.001861857 0.004812527 -0.004341118 -0.000367338 0.000008939 0.001015306 0.003407807 -0.028028814 -0.010320551 0.000206982 0.028123700 -0.010005885 -0.001788228 0.030557222 0.008074031 -0.000517879 -0.030648843 0.008060306 -0.000262891 -0.003956423 -0.008588811 0.000167178 0.003989975 -0.008544760 0.000201734 0.001083084 -0.010708085 0.002046446 0.001565762 -0.011237744 -0.001028770 -0.001634984 -0.011040525 -0.001485520 -0.000984636 -0.011016928 0.001627355 -0.000829554 0.007321900 -0.003275306 -0.000703985 0.007475931 0.003012836 0.000699359 0.007442828 0.002973216 0.000890285 0.007367938 -0.003313082 0.005544171 0.003201181 -0.000142232 0.000988024 -0.002843486 0.005942800 0.000836664 -0.003046184 -0.005782898 -0.005586095 0.003229927 -0.000147210 -0.000827224 -0.003046130 -0.005804778 -0.001000096 -0.002835846 0.005905969 0.033422744 0.010925239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -726.596595486747 -726.596659891526 -0.000064404779 -726.596659436473 0.000000455054 -726.596748571801 -0.000089135328 -726.596747460407 0.000001111394 -726.596748854095 -0.000001393687 -726.596748853612 0.000000000483 -726.596748857229 -0.000000003617 -726.596748857594 -0.000000000365 -726.596748857691 -0.000000000097 -726.596748857685 0.000000000006 -726.596748858 11 7.232982785085e+02 -3.455878523124e+03 1.128791875610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 4160749568 MDV= 4059873633 LenX= 4059873633 LenY= 4059844968 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821429 -18.804282 -18.778713 -18.776773 -18.759029 -10.048454 -10.029897 -10.018262 -9.967211 -9.954203 -9.936689 -9.925663 -9.903368 -9.894567 -1.023629 -1.005981 -0.976600 -0.945794 -0.928536 -0.744364 -0.722161 -0.702929 -0.681188 -0.597289 -0.579475 -0.534711 -0.514941 -0.493581 -0.468019 -0.459815 -0.450357 -0.438287 -0.427349 -0.421267 -0.411280 -0.388418 -0.383873 -0.381883 -0.365205 -0.362873 -0.358089 -0.350861 -0.348945 -0.344285 -0.330877 -0.326318 -0.314530 -0.312843 -0.300143 -0.271559 -0.254614 -0.244331 -0.226776 -0.222044 -0.087989 -0.058137 -0.046740 0.038361 0.056690 0.077182 0.089227 0.092272 0.096521 0.106244 0.109937 0.130211 0.137698 0.146254 0.151941 0.155208 0.156235 0.160144 0.164092 0.168443 0.171586 0.180365 0.186258 0.191360 0.196882 0.208880 0.211126 0.226167 0.242610 0.249577 0.261464 0.264272 0.270989 0.273248 0.276368 0.285963 0.288229 0.299243 0.310704 0.324335 0.331513 0.352090 0.359586 0.375274 0.386762 0.396344 0.414688 0.425288 0.439829 0.454829 0.458085 0.473516 0.484483 0.488319 0.516523 0.520248 0.534185 0.586365 0.652117 0.663813 0.686307 0.707230 0.732580 0.742885 0.759634 0.777593 0.798388 0.825569 0.832925 0.834224 0.857705 0.864193 0.879357 0.910342 0.920485 0.931956 0.948183 0.951451 0.982850 1.018547 1.025700 1.054874 1.060216 1.066465 1.073840 1.078657 1.085675 1.094889 1.110097 1.125108 1.213177 1.247944 1.260750 1.316498 1.372398 1.612740 1.648543 1.661730 1.705281 1.725516 22.321763 22.437039 22.477864 22.485863 22.493252 22.601963 22.612348 22.617473 22.639357 41.481106 41.506545 41.511395 41.516596 41.538800 29.115654 29.115773 29.116776 29.117125 29.117123 15.957526 15.957008 15.957322 15.959751 15.959789 15.953765 15.953093 15.956513 15.956584 2.487800 2.483349 2.661813 2.815352 2.819013 1.585439 1.546500 1.534236 1.522995 1.642808 1.599765 1.678136 1.717832 1.731990 1.429235 1.227515 1.449100 1.148634 1.345098 1.870675 1.741243 1.931780 1.595187 1.617657 1.667803 1.446910 1.344744 1.352317 1.560259 1.532647 1.702119 1.371469 1.400453 2.051552 2.110166 2.243079 2.262961 2.434675 2.438277 2.352752 2.125356 2.332022 2.330925 2.122528 2.182605 1.449282 1.269075 1.191421 1.203657 1.248549 1.187999 1.428094 1.589724 1.388559 1.229570 1.254779 1.428177 1.248870 1.120048 1.439611 1.375552 1.162025 1.257451 1.399209 1.421776 1.693183 1.523062 1.465878 1.673065 1.422763 1.444990 1.465673 1.454787 1.467789 1.417743 1.475415 1.558579 1.783187 1.560021 1.959909 2.104544 2.223821 2.101817 2.054631 2.375476 2.321404 1.783407 2.165625 1.713401 2.333410 2.812775 2.614604 2.386023 2.553024 2.137218 2.554326 2.380067 2.501703 2.384565 2.510096 2.505520 2.603763 2.653147 2.529220 2.509556 2.578233 2.650902 2.716326 2.787080 2.759164 2.937626 2.929497 2.945239 2.893717 2.790942 3.010092 2.945562 2.869412 2.874017 2.641053 2.725676 2.502065 2.639889 2.484579 2.650543 2.589103 2.644344 2.782598 2.868650 2.717484 2.797682 2.729894 2.710985 2.816831 2.901770 5.058110 5.159728 5.087008 5.239357 5.332949 57.411153 57.401518 57.404400 57.404366 57.402054 57.383346 57.381100 57.384616 57.390856 105.850826 105.849476 105.843873 105.844416 105.842263 7.232982785085D+02 PT3345.200S 2017-05-31T02:01:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.234223 -0.233817 -0.112091 -0.169902 -0.169741 -0.605175 -0.606112 0.207875 0.229101 0.228821 -0.232415 -0.232574 -0.682793 -0.682825 0.261293 0.258748 0.260136 0.260197 0.227196 0.227410 0.227456 0.227219 0.217605 0.227833 0.227671 0.217606 0.227651 0.227848 0.00000 -10.04845 -10.02990 -10.01826 -9.96721 -9.95420 -9.93669 -9.92566 -9.90337 -9.89457 -1.02363 -1.00598 -0.97660 -0.94579 -0.92854 -0.74436 -0.72216 -0.70293 -0.68119 -0.59729 -0.57948 -0.53471 -0.51494 -0.49358 -0.46802 -0.45982 -0.45036 -0.43829 -0.42735 -0.42127 -0.41128 -0.38842 -0.38387 -0.38188 -0.36521 -0.36287 -0.35809 -0.35086 -0.34895 -0.34429 -0.33088 -0.32632 -0.31453 -0.31284 -0.30014 -0.27156 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13245 0.85922 0.95741 0.88996 1.02140 1.18609 1.19838 0.19887 0.40239 0.40460 1.13244 0.85924 0.95540 0.89144 0.99537 1.18650 1.22615 0.16782 0.39936 0.44658 1.13257 0.85910 0.98281 0.86031 1.23202 1.03113 1.09571 0.39762 0.35890 0.22471 1.13254 0.85916 0.97604 0.85718 1.25697 1.07682 1.04205 0.44189 0.34513 0.25954 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0.26364 0.50851 0.25769 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.250769 -0.260292 -0.174894 -0.247303 -0.229070 -0.594201 -0.604654 0.223776 0.281689 0.276258 -0.231767 -0.220434 -0.669713 -0.674701 0.281211 0.246012 0.305481 0.255151 0.231534 0.237202 0.236638 0.228084 0.214928 0.236207 0.230621 0.211777 0.227430 0.233802 0.00000 5.39612013e-01 -8.84169860e-01 -4.02038715e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3716 -2.2473 -1.0219 2.8242 -53.5906 -82.9257 -89.6505 1.7234 1.4196 3.6828 21.7983 -7.5368 -14.2615 1.7234 1.4196 3.6828 14.5641 72.7671 8.8560 16.7853 48.1311 11.2549 -6.6366 34.1984 -0.4809 0.5658 -4720.7933 -481.3362 -404.0439 84.4852 -45.4086 89.0625 26.1574 49.8522 28.7028 -1048.2040 -1017.1059 -140.7484 15.5962 5.5574 24.0391 0 -726.5967489 7.526E-9 7.978E-6 16.206502,-5.6033893,-10.6031127,1.2812979,1.0554566,2.7380386 C01 [X(C9H14O5)] 0.539612 -0.8841699 -0.4020387 @ 0.000004746 -0.000002322 -0.000014991 0.000012547 -0.000006711 -0.000009539 0.000003921 -0.000003696 -0.000004618 0.000000022 0.000008431 -0.000011994 0.000000870 -0.000014685 0.000000009 0.000023467 0.000003456 -0.000014999 0.000020552 -0.000008040 0.000006120 -0.000019462 0.000009553 0.000005702 -0.000000049 -0.000010049 0.000024282 -0.000015149 0.000023527 0.000005798 -0.000014142 0.000003386 0.000010694 -0.000008746 0.000014685 0.000011071 0.000000746 -0.000004736 -0.000000884 -0.000003325 -0.000000903 -0.000003323 -0.000006757 -0.000002264 0.000002995 -0.000001833 0.000001722 0.000000071 -0.000003950 0.000000329 -0.000001398 0.000001065 0.000000172 -0.000004853 -0.000000252 -0.000004488 0.000002147 0.000002190 0.000001467 -0.000002529 0.000000374 -0.000001765 -0.000000116 0.000003050 -0.000002155 -0.000002135 -0.000001652 -0.000000813 0.000001895 -0.000001212 -0.000003628 0.000001152 0.000001638 -0.000002145 0.000000874 0.000000641 -0.000000025 0.000000395 -0.000000709 0.000002161 -0.000000464 0.000001408 -0.000000467 -0.000001363 188.09329999999994 AuxInfo=1/0/N:13,14,11,12,6,7,8,9,10,3,4,5,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:28OOO1O1O1CCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s4s6;s2s5s7;s1;s2;s11;s12;s6;s6;s7;s7;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000066045 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.09329999999994 0 1 AuxInfo=1/0/N:13,14,11,12,6,7,8,9,10,3,4,5,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:28OOO1O1O1CCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s4s6;s2s5s7;s1;s2;s11;s12;s6;s6;s7;s7;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28378.inp" -scrdir="/scratch/" chk=000066045-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 000066045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000035 0.077503 0.032480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.805863e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 877.1916080467 168 392 168 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 188.09329999999994 AuxInfo=1/0/N:13,14,11,12,6,7,8,9,10,3,4,5,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:28OOO1O1O1CCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s4s6;s2s5s7;s1;s2;s11;s12;s6;s6;s7;s7;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.656138 0.000000 4.098029 3.363110 0.000000 2.330532 5.516996 4.181274 0.000000 5.887261 2.333062 3.409287 4.690569 0.000000 2.397433 4.676040 2.436485 2.476681 4.648280 0.000000 4.430657 2.393009 2.457976 3.146515 2.465696 2.606437 0.000000 3.508510 3.268756 1.252129 3.115358 3.287313 1.544965 1.533981 0.000000 1.386375 5.513420 3.467948 1.254796 4.894967 1.526947 3.185266 2.549667 0.000000 5.603873 1.393182 2.834387 4.381502 1.250125 3.936475 1.517971 2.535385 4.477865 0.000000 1.502723 7.737826 5.391377 2.763643 6.633066 3.796092 5.465773 4.782083 2.452966 6.552401 0.000000 7.906135 1.497281 4.374416 6.819785 2.760536 6.045013 3.782289 4.557730 6.836518 2.450114 8.933060 0.000000 2.427202 8.928832 6.227665 4.249712 7.829550 4.807315 6.742840 5.838155 3.717098 7.780975 1.523924 10.078613 0.000000 8.978089 2.426264 5.280324 7.939505 4.248985 6.903734 4.802755 5.499852 7.885852 3.720637 10.113905 1.524625 11.240343 0.000000 2.408954 5.337224 2.544956 3.339914 5.371472 1.099363 3.522599 2.165525 2.166589 4.699492 3.911580 6.625585 4.597429 7.411614 0.000000 3.119443 4.786913 3.174703 2.781188 5.140584 1.106850 2.787623 2.168403 2.136357 4.244957 4.424501 6.245594 5.483054 6.939225 1.805016 0.000000 4.075347 3.272570 3.211210 2.342756 2.709729 2.756095 1.105820 2.155376 2.771225 2.168595 4.869655 4.559388 6.263233 5.682063 3.794324 2.950337 0.000000 4.986468 2.458681 3.091418 3.628345 3.305083 2.900856 1.106336 2.148438 3.680457 2.164506 6.084780 3.946843 7.373569 4.665202 3.813180 2.649601 1.783770 0.000000 2.123385 8.072024 6.016482 2.686754 7.070768 4.112940 5.711446 5.223093 2.697532 6.910403 1.104746 9.340774 2.203058 10.482782 4.377242 4.492447 5.002697 6.189865 0.000000 2.120657 7.470163 5.344512 2.720542 6.077261 4.109094 5.289257 4.775871 2.710230 6.188583 1.104605 8.559197 2.201602 9.841011 4.374701 4.837948 4.604019 6.046065 1.791178 0.000000 7.797373 2.116312 4.097580 6.972275 2.719955 6.091259 4.073628 4.550603 6.870656 2.699161 8.816558 1.104668 9.852008 2.201076 6.544178 6.466757 4.860241 4.459299 9.344779 8.405094 0.000000 8.286051 2.121156 5.090213 6.971549 2.680290 6.579225 4.118999 5.124803 7.172915 2.700743 9.174879 1.105081 10.392033 2.201819 7.268577 6.778913 4.676109 4.336761 9.531733 8.699798 1.790539 0.000000 3.400115 9.778556 7.204392 4.894993 8.519201 5.797417 7.573797 6.784984 4.580300 8.569161 2.162146 10.898510 1.105174 12.116670 5.668031 6.442240 6.989673 8.229944 2.554599 2.549807 10.672083 11.134962 0.000000 2.676985 8.798918 5.905708 4.678136 7.645767 4.889965 6.773328 5.735931 3.996485 7.669751 2.177390 9.851109 1.103054 11.024285 4.540721 5.718988 6.413737 7.494353 3.115644 2.549204 9.509922 10.209588 1.790145 0.000000 2.684620 9.321148 6.526309 4.662608 8.461324 4.899978 7.113546 6.119560 3.993323 8.268408 2.178850 10.542838 1.103227 11.606868 4.550521 5.436834 6.710548 7.616949 2.550159 3.115746 10.355125 10.932220 1.790450 1.790280 0.000000 9.918782 3.398797 6.144825 8.901525 4.892332 7.913025 5.790306 6.466146 8.861347 4.581633 11.022389 2.164254 12.125042 1.105310 8.390549 8.004217 6.629446 5.729219 11.431594 10.691267 2.550135 2.553189 12.983081 11.855979 12.533581 0.000000 9.242161 2.684996 5.799137 8.005463 4.661472 7.096781 4.915725 5.802554 8.055379 4.003424 10.361818 2.179361 11.567567 1.103516 7.698115 6.972426 5.724713 4.568249 10.620108 10.123534 3.115534 2.549766 12.432769 11.451025 11.898474 1.790690 0.000000 8.801326 2.676700 4.945833 8.000739 4.680878 6.641360 4.872520 5.296894 7.781982 3.997924 10.040643 2.177368 11.079760 1.103275 7.012772 6.663649 5.870992 4.679308 10.447219 9.866378 2.548395 3.114656 12.014818 10.826876 11.365189 1.790496 1.790535 0.000000 C9H14O5 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 0 188.09329999999994 AuxInfo=1/0/N:13,14,11,12,6,7,8,9,10,3,4,5,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.1,11.1,12.1/rA:28OOO1O1O1CCC3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s4s6;s2s5s7;s1;s2;s11;s12;s6;s6;s7;s7;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9548892 0.2231778 0.2183399 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5454 LenP2D= 17709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.61D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -726.200968271483 -726.304576710655 -0.103608439172 -726.405587529650 -0.101010818995 -725.719158283230 0.686429246420 -726.546461630392 -0.827303347162 -726.577214399725 -0.030752769333 -726.596163773452 -0.018949373727 -726.596587057190 -0.000423283737 -726.596602735443 -0.000015678254 -726.596620032429 -0.000017296986 -726.596721440754 -0.000101408325 -726.596721398751 0.000000042003 -726.596721578415 -0.000000179664 -726.596721640821 -0.000000062406 -726.596721646273 -0.000000005452 -726.596721646924 -0.000000000652 -726.596721646973 -0.000000000048 -726.596721647001 -0.000000000028 -726.596721647 18 7.232983848464e+02 -3.455878588261e+03 1.128791873721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191972. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.08D-15 1.15D-09 XBig12= 1.44D+02 3.78D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.08D-15 1.15D-09 XBig12= 1.11D+02 3.20D+00. 84 vectors produced by pass 2 Test12= 7.08D-15 1.15D-09 XBig12= 2.80D-01 5.80D-02. 84 vectors produced by pass 3 Test12= 7.08D-15 1.15D-09 XBig12= 1.61D-04 1.13D-03. 49 vectors produced by pass 4 Test12= 7.08D-15 1.15D-09 XBig12= 1.05D-08 8.35D-06. 4 vectors produced by pass 5 Test12= 7.08D-15 1.15D-09 XBig12= 1.02D-12 9.08D-08. 2 vectors produced by pass 6 Test12= 7.08D-15 1.15D-09 XBig12= 3.05D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.906 -5.410 97.933 -1.758 -1.670 94.008 197.996 -11.401 187.908 -1.476 -11.436 179.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT959.500S 2017-05-31T02:06:14.000+02:00 -18.82144 -18.80428 -18.77871 -18.77678 -18.75902 -10.04846 -10.02988 -10.01827 -9.96721 -9.95420 -9.93668 -9.92566 -9.90336 -9.89457 -1.02363 -1.00598 -0.97660 -0.94580 -0.92853 -0.74436 -0.72216 -0.70293 -0.68119 -0.59729 -0.57947 -0.53471 -0.51494 -0.49358 -0.46802 -0.45982 -0.45035 -0.43828 -0.42735 -0.42127 -0.41128 -0.38842 -0.38387 -0.38189 -0.36520 -0.36287 -0.35809 -0.35086 -0.34894 -0.34428 -0.33088 -0.32632 -0.31453 -0.31285 -0.30014 -0.27156 -0.25461 -0.24433 -0.22677 -0.22204 -0.08799 -0.05814 -0.04674 0.03836 0.05669 0.07718 0.08923 0.09228 0.09653 0.10626 0.10994 0.13020 0.13769 0.14624 0.15194 0.15521 0.15623 0.16014 0.16409 0.16844 0.17159 0.18037 0.18625 0.19136 0.19688 0.20887 0.21111 0.22618 0.24260 0.24954 0.26146 0.26427 0.27099 0.27325 0.27638 0.28597 0.28824 0.29924 0.31068 0.32434 0.33152 0.35209 0.35959 0.37525 0.38677 0.39635 0.41471 0.42530 0.43978 0.45482 0.45809 0.47350 0.48445 0.48831 0.51650 0.52023 0.53424 0.58641 0.65212 0.66381 0.68632 0.70721 0.73258 0.74290 0.75963 0.77761 0.79842 0.82555 0.83293 0.83423 0.85770 0.86419 0.87936 0.91036 0.92050 0.93196 0.94817 0.95144 0.98285 1.01856 1.02571 1.05487 1.06022 1.06646 1.07384 1.07865 1.08567 1.09490 1.11011 1.12510 1.21317 1.24793 1.26076 1.31647 1.37240 1.61272 1.64853 1.66173 1.70526 1.72550 22.32176 22.43705 22.47787 22.48586 22.49325 22.60197 22.61235 22.61747 22.63935 41.48110 41.50654 41.51139 41.51660 41.53880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O C C C C C C C C C H H H H H H H H H H H H H H -0.250739 -0.260334 -0.174859 -0.247279 -0.229147 -0.594151 -0.604674 0.223681 0.281598 0.276523 -0.231735 -0.220503 -0.669688 -0.674675 0.281188 0.245981 0.305484 0.255158 0.231537 0.237192 0.236639 0.228086 0.214921 0.236198 0.230611 0.211777 0.227423 0.233787 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O C C C C C C C C C -0.250739 -0.260334 -0.174859 -0.247279 -0.229147 -0.066983 -0.044031 0.223681 0.281598 0.276523 0.236993 0.244222 0.012043 -0.001688 0.00000 5.73546091e-01 4.68517731e-01 8.28309769e-01 1.55906160e+02 -5.41046346e+00 9.79325904e+01 -1.75812880e+00 -1.67027498e+00 9.40082750e+01 -19.9593 -8.5521 -3.0785 -0.0006 0.0002 0.0009 4.2414 15.9322 28.8481 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 -13.0168 15.8827 28.1874 49.8942 54.8167 62.0208 96.4488 108.3520 150.4178 169.5887 186.4235 193.7918 252.7869 258.4114 291.9074 341.1037 355.1450 395.7269 403.0534 471.5454 507.1355 577.9365 599.4128 694.8357 739.4466 786.2207 797.8071 799.7824 803.8524 837.7601 883.5644 928.4424 939.0874 965.6833 1018.4363 1027.5000 1065.7298 1111.7485 1114.4931 1118.8521 1131.8664 1135.1954 1136.2588 1205.6594 1247.4844 1250.2569 1250.3687 1280.2684 1308.9889 1356.4427 1357.8005 1400.8857 1401.4032 1425.7290 1433.7974 1463.2733 1463.9880 1472.6481 1474.1638 1485.5248 1486.2835 1619.5628 1638.7941 1658.2643 2996.0105 2998.4161 3002.4814 3012.7009 3013.2464 3015.0774 3064.7925 3071.6881 3075.1253 3092.4850 3095.3250 3108.3243 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14.9268 14.1321 16.2315 5.4781 5.4872 5.6295 5.6597 5.6869 5.6675 6.0888 6.1505 6.1662 6.1893 6.2012 6.2779 6.2912 6.3211 1.2183 1.2863 0.3628 2.1846 1.4959 2.6464 0.9782 0.8980 3.8498 8.5109 2.3091 11.0448 1.0388 1.6144 5.7284 17.9597 2.5916 2.6441 0.4335 7.3358 14.2878 5.2000 22.2565 2.4735 3.2690 9.7466 3.3828 4.5891 2.7400 1.0811 31.1955 29.1410 33.3467 8.3870 103.0729 75.0699 46.7595 90.9303 9.6069 152.0352 424.7405 22.2785 16.4882 27.3083 162.1997 32.9062 1.5080 191.5004 99.7349 3.4248 4.5669 22.0637 22.2617 36.5425 31.8626 12.5302 12.1764 4.6028 3.2485 15.3064 14.3306 254.7599 111.1292 149.6986 21.8484 18.6726 3.9804 16.0052 3.5822 15.3521 10.3618 5.5227 5.8254 30.0598 25.9423 43.1996 40.4955 1.6836 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.01 0.03 0.01 -0.02 -0.03 0.03 0.08 0.07 0.01 0.04 0.12 0.10 0.06 -0.05 0.01 0.03 0.09 0.00 0.04 0.03 0.02 0.05 0.06 0.00 0.03 0.09 0.04 0.03 -0.02 -0.05 -0.03 0.01 0.04 -0.04 -0.07 -0.17 -0.14 -0.25 -0.01 -0.10 -0.06 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