Gaussian 09 GINC-KIMIK2068 CBGUSER 000194138 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:14,13,10,12,7,9,6,11,5,8,3,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:28OOOOCC3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s7;s3s5;s6;s4s8;s10s11;s1;s13;s5;s7;s9;s9;s10;s12;s13;s13;s2;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10157.inp" -scrdir="/scratch/" chk=000194138.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194138 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 R28 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 13 14 14 14 8 13 5 23 9 27 11 28 6 9 15 7 10 8 16 11 17 18 12 19 12 20 14 21 22 24 25 26 1.3695 1.4677 1.4405 0.9861 1.4424 0.9762 1.3734 0.99 1.5107 1.5428 1.1169 1.4085 1.3935 1.3906 1.0916 1.4305 1.1031 1.1036 1.4053 1.088 1.3907 1.0863 1.5157 1.1035 1.103 1.0952 1.0994 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 9 11 2 2 2 6 6 9 5 5 7 6 6 8 1 1 7 3 3 3 5 5 17 6 6 12 4 4 8 10 10 11 1 1 1 14 14 21 13 13 13 24 24 25 1 2 3 4 5 5 5 5 5 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 13 13 13 14 14 14 14 14 14 13 23 27 28 6 9 15 9 15 15 7 10 10 8 16 16 7 11 11 5 17 18 17 18 18 12 19 19 8 12 12 11 20 20 14 21 22 21 22 22 24 25 26 25 26 26 117.2348 108.6577 110.1594 111.1813 107.1273 108.8094 107.4881 110.9806 111.9882 110.2851 119.7466 119.4686 120.7844 119.6079 118.3843 121.9993 126.7153 113.8735 119.4097 103.4362 109.1837 109.7597 112.3756 111.5336 110.3128 120.1964 120.7998 119.0033 115.5981 123.809 120.5929 119.4058 119.8894 120.7041 102.6543 108.5743 108.3851 112.977 112.9826 110.7829 111.4736 111.1951 111.1307 108.307 108.2558 106.2753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 13 13 8 8 8 23 23 23 27 27 27 28 28 2 2 9 9 15 15 2 2 2 6 6 6 15 15 15 5 5 10 10 5 5 7 7 6 6 16 16 1 1 7 7 6 6 19 19 4 4 8 8 1 1 1 21 21 21 22 22 22 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 8 8 13 13 13 5 5 5 9 9 9 11 11 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 7 11 14 21 22 6 9 15 5 17 18 8 12 7 10 7 10 7 10 3 17 18 3 17 18 3 17 18 8 16 8 16 12 19 12 19 1 11 1 11 4 12 4 12 11 20 11 20 10 20 10 20 24 25 26 24 25 26 24 25 26 -3.9208 176.5278 -177.8362 -58.0006 62.4069 -176.1501 -56.0993 63.3279 -171.9074 68.2566 -52.7766 -178.9608 1.0661 17.332 -162.8693 -101.3215 78.4772 134.9486 -45.2528 72.5902 -169.7835 -45.3103 -169.7761 -52.1499 72.3233 -45.0779 72.5484 -162.9784 179.7665 -1.2694 -0.0295 178.9346 -179.3572 0.9191 0.4393 -179.2844 -179.9427 -0.4136 1.132 -179.3389 0.0738 -179.9521 -179.5134 0.4607 -0.3907 179.9145 179.3379 -0.357 179.9152 -0.3925 -0.0566 179.6357 -179.8984 -58.9297 59.2425 63.3711 -175.6602 -57.488 -63.3887 57.5799 175.7522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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= 5783 LenP2D= 19378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.48D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00352 0.00559 0.00797 0.01054 0.01155 0.01491 0.01865 0.01981 0.02007 0.02042 0.02059 0.02085 0.02089 0.02112 0.02142 0.02151 0.05226 0.05467 0.05651 0.05735 0.05771 0.05866 0.06089 0.06619 0.08037 0.10892 0.11000 0.13453 0.13468 0.15531 0.15905 0.15986 0.15999 0.16002 0.16046 0.16057 0.16153 0.16435 0.18980 0.19988 0.22208 0.22353 0.22654 0.23601 0.24635 0.24901 0.25093 0.25566 0.26981 0.29942 0.30837 0.31903 0.33164 0.33264 0.33332 0.33387 0.33726 0.33754 0.33986 0.34315 0.34965 0.34993 0.35207 0.36538 0.39207 0.39440 0.41303 0.41734 0.43588 0.45465 0.46287 0.46987 0.49410 0.49688 0.50152 0.51386 0.52332 RFO step: Lambda=-8.63990178D-08. 1 2 3 0.00221623 0.00000300 0.00000000 0.00000189 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 R28 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.64222 2.79096 2.77082 1.87978 2.79480 1.86740 2.65530 1.87059 2.87370 2.91581 2.10067 2.67556 2.66666 2.66893 2.06440 2.69893 2.09369 2.09592 2.67267 2.07170 2.66505 2.07536 2.88378 2.09631 2.09716 2.08887 2.08498 2.08479 2.04743 1.84885 1.92685 1.91874 1.90961 1.89527 1.91624 1.94237 1.91884 1.88115 2.09609 2.09914 2.08737 2.10954 2.05182 2.12129 2.17874 2.02232 2.08211 1.82996 1.94046 1.93709 1.92831 1.91046 1.91601 2.09364 2.10161 2.08784 2.04519 2.14993 2.08802 2.10562 2.09361 2.08392 1.86015 1.90989 1.91036 1.94573 1.94441 1.89290 1.92183 1.93088 1.92966 1.89617 1.89575 1.88864 -0.01796 3.11780 -3.12759 -1.02140 1.05074 -2.89872 -0.77557 1.27715 -2.99112 1.20804 -0.93004 -3.12769 0.00317 0.38734 -2.79140 -1.70717 1.39727 2.49307 -0.68567 0.96191 3.05406 -1.11716 3.06489 -1.12614 0.98582 -1.11303 0.97912 3.09109 3.10346 -0.07273 -0.00124 3.10575 -3.09539 0.06130 0.00924 -3.11725 3.12633 -0.00924 0.02073 -3.11484 0.00688 -3.12438 -3.14021 0.01172 -0.00671 -3.13822 3.11990 -0.01161 -3.13444 -0.00288 -0.00384 3.12772 3.14092 -1.04599 1.04596 1.05788 -3.12903 -1.03709 -1.05940 1.03688 3.12883 0.00006 -0.00003 0.00004 -0.00001 0.00003 0.00000 0.00007 0.00002 -0.00005 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00006 0.00001 -0.00002 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00004 -0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00008 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00009 -0.00001 0.00008 -0.00002 -0.00006 0.00007 0.00008 0.00006 -0.00019 0.00003 0.00004 -0.00001 -0.00002 -0.00006 0.00000 -0.00015 0.00008 -0.00007 -0.00015 -0.00005 -0.00012 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00008 -0.00008 -0.00008 -0.00007 0.00006 -0.00011 -0.00011 -0.00011 0.00009 0.00033 0.00001 -0.00021 -0.00018 0.00018 -0.00002 0.00000 0.00007 -0.00007 0.00004 -0.00001 -0.00003 -0.00008 -0.00026 0.00008 0.00008 0.00020 -0.00002 -0.00002 0.00008 -0.00006 0.00006 -0.00011 0.00005 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00004 -0.00007 -0.00022 0.00005 0.00004 0.00000 0.00001 0.00013 -0.00024 -0.00020 0.00011 0.00015 0.00006 0.00020 0.00046 0.00019 -0.00045 -0.00037 -0.00022 0.00001 0.00000 0.00316 0.00275 0.00316 0.00275 0.00321 0.00280 -0.00021 -0.00052 -0.00036 -0.00021 -0.00052 -0.00036 -0.00014 -0.00045 -0.00029 -0.00038 -0.00063 0.00003 -0.00023 0.00046 0.00044 0.00005 0.00003 -0.00009 -0.00013 0.00017 0.00013 0.00011 0.00012 0.00014 0.00016 -0.00001 -0.00004 0.00000 -0.00002 -0.00007 -0.00005 -0.00009 -0.00006 -0.00010 -0.00021 0.00001 -0.00011 -0.00022 0.00000 -0.00007 -0.00018 0.00004 0.00006 -0.00004 0.00012 0.00002 0.00009 -0.00005 0.00009 0.00000 -0.00006 0.00004 0.00001 0.00004 0.00004 0.00003 0.00000 0.00000 -0.00004 0.00003 0.00007 0.00001 0.00008 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00011 -0.00008 0.00003 -0.00008 0.00002 -0.00008 -0.00006 0.00014 0.00005 -0.00008 0.00009 -0.00003 -0.00006 0.00003 0.00004 -0.00007 -0.00007 0.00003 0.00004 0.00000 0.00012 -0.00001 -0.00016 0.00011 -0.00005 0.00005 -0.00011 0.00006 0.00006 -0.00002 -0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00004 0.00004 0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00048 -0.00038 0.00061 0.00058 0.00064 -0.00080 -0.00067 -0.00084 -0.00054 -0.00040 -0.00041 0.00011 0.00006 0.00077 0.00078 0.00077 0.00078 0.00074 0.00075 0.00045 0.00051 0.00041 0.00051 0.00057 0.00047 0.00061 0.00067 0.00057 0.00009 -0.00005 0.00008 -0.00006 -0.00001 -0.00011 0.00000 -0.00010 -0.00002 -0.00011 0.00013 0.00003 -0.00006 -0.00003 0.00002 0.00006 -0.00005 0.00000 0.00005 0.00010 0.00006 0.00000 0.00002 -0.00004 0.00002 0.00000 0.00002 0.00004 0.00003 0.00005 0.00002 0.00001 0.00003 0.00015 -0.00004 0.00020 -0.00001 0.00004 0.00002 0.00017 0.00005 -0.00025 0.00006 0.00005 0.00003 0.00002 -0.00003 0.00000 -0.00015 0.00005 -0.00004 -0.00008 -0.00004 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00005 -0.00006 -0.00018 -0.00014 0.00009 -0.00019 -0.00009 -0.00019 0.00004 0.00047 0.00006 -0.00029 -0.00009 0.00016 -0.00008 0.00002 0.00010 -0.00014 -0.00003 0.00002 0.00001 -0.00008 -0.00014 0.00007 -0.00008 0.00031 -0.00007 0.00003 -0.00003 0.00000 0.00012 -0.00014 0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00002 0.00004 0.00003 0.00000 -0.00003 -0.00018 0.00006 0.00004 -0.00004 -0.00002 0.00014 -0.00071 -0.00058 0.00072 0.00073 0.00071 -0.00060 -0.00020 -0.00064 -0.00099 -0.00077 -0.00063 0.00012 0.00006 0.00393 0.00353 0.00393 0.00353 0.00396 0.00356 0.00024 -0.00001 0.00005 0.00030 0.00005 0.00011 0.00047 0.00022 0.00028 -0.00029 -0.00068 0.00011 -0.00029 0.00045 0.00033 0.00005 -0.00007 -0.00010 -0.00024 0.00030 0.00016 0.00004 0.00010 0.00017 0.00022 -0.00006 -0.00003 0.00005 0.00008 -0.00001 -0.00004 -0.00007 -0.00010 -0.00009 -0.00021 0.00003 -0.00007 -0.00019 0.00005 -0.00005 -0.00017 0.00007 2.64238 2.79091 2.77102 1.87977 2.79484 1.86742 2.65547 1.87064 2.87345 2.91588 2.10072 2.67559 2.66667 2.66890 2.06440 2.69878 2.09373 2.09588 2.67258 2.07166 2.66501 2.07535 2.88378 2.09631 2.09718 2.08890 2.08493 2.08473 2.04725 1.84870 1.92694 1.91855 1.90952 1.89507 1.91628 1.94284 1.91890 1.88086 2.09600 2.09929 2.08729 2.10956 2.05192 2.12116 2.17871 2.02234 2.08212 1.82988 1.94032 1.93716 1.92823 1.91077 1.91594 2.09367 2.10158 2.08784 2.04531 2.14979 2.08803 2.10562 2.09365 2.08387 1.86014 1.90987 1.91040 1.94576 1.94440 1.89287 1.92164 1.93094 1.92970 1.89614 1.89573 1.88878 -0.01867 3.11722 -3.12687 -1.02067 1.05144 -2.89932 -0.77577 1.27651 -2.99211 1.20727 -0.93067 -3.12757 0.00323 0.39127 -2.78787 -1.70324 1.40080 2.49702 -0.68212 0.96215 3.05405 -1.11711 3.06519 -1.12610 0.98593 -1.11256 0.97934 3.09136 3.10317 -0.07341 -0.00113 3.10547 -3.09494 0.06163 0.00929 -3.11732 3.12623 -0.00948 0.02103 -3.11467 0.00692 -3.12428 -3.14005 0.01194 -0.00678 -3.13826 3.11995 -0.01153 -3.13446 -0.00293 -0.00391 3.12762 3.14084 -1.04620 1.04599 1.05781 -3.12923 -1.03704 -1.05944 1.03670 3.12889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000018 0.007731 0.002216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.584386e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 13 13 14 14 14 8 13 5 23 9 27 11 28 6 9 15 7 10 8 16 11 17 18 12 19 12 20 14 21 22 24 25 26 1.3982 1.4769 1.4663 0.9947 1.4789 0.9882 1.4051 0.9899 1.5207 1.543 1.1116 1.4158 1.4111 1.4123 1.0924 1.4282 1.1079 1.1091 1.4143 1.0963 1.4103 1.0982 1.526 1.1093 1.1098 1.1054 1.1033 1.1032 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 5 9 11 2 2 2 6 6 9 5 5 7 6 6 8 1 1 7 3 3 3 5 5 17 6 6 12 4 4 8 10 10 11 1 1 1 14 14 21 13 13 13 24 24 25 1 2 3 4 5 5 5 5 5 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 13 13 13 14 14 14 14 14 14 13 23 27 28 6 9 15 9 15 15 7 10 10 8 16 16 7 11 11 5 17 18 17 18 18 12 19 19 8 12 12 11 20 20 14 21 22 21 22 22 24 25 26 25 26 26 117.3091 105.9311 110.4001 109.936 109.4126 108.5908 109.7925 111.2895 109.9416 107.7821 120.0971 120.2716 119.5973 120.8675 117.5606 121.5412 124.8324 115.8705 119.2962 104.849 111.1801 110.987 110.4842 109.4613 109.7796 119.9567 120.4132 119.6245 117.1806 123.1819 119.6346 120.643 119.9549 119.3996 106.5788 109.4288 109.4556 111.4821 111.4062 108.4551 110.1125 110.6313 110.5613 108.6427 108.6184 108.211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 13 13 8 8 8 23 23 23 27 27 27 28 28 2 2 9 9 15 15 2 2 2 6 6 6 15 15 15 5 5 10 10 5 5 7 7 6 6 16 16 1 1 7 7 6 6 19 19 4 4 8 8 1 1 1 21 21 21 22 22 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 8 8 13 13 13 5 5 5 9 9 9 11 11 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 7 11 14 21 22 6 9 15 5 17 18 8 12 7 10 7 10 7 10 3 17 18 3 17 18 3 17 18 8 16 8 16 12 19 12 19 1 11 1 11 4 12 4 12 11 20 11 20 10 20 10 20 24 25 26 24 25 26 24 25 -1.0288 178.6366 -179.1976 -58.522 60.2028 -166.0843 -44.4368 73.1756 -171.3785 69.2154 -53.2874 -179.2033 0.1816 22.1929 -159.9355 -97.8139 80.0578 142.8423 -39.2861 55.1133 174.9848 -64.0085 175.6053 -64.5232 56.4835 -63.772 56.0995 177.1062 177.8151 -4.1674 -0.0709 177.9466 -177.3526 3.5125 0.5296 -178.6053 179.1256 -0.5292 1.1878 -178.467 0.394 -179.0138 -179.9209 0.6713 -0.3847 -179.8068 178.7571 -0.6651 -179.5905 -0.1651 -0.2199 179.2054 179.9616 -59.9308 59.929 60.6119 -179.2804 -59.4206 -60.699 59.4087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:14,13,10,12,7,9,6,11,5,8,3,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:28OOOOCC3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s7;s3s5;s6;s4s8;s10s11;s1;s13;s5;s7;s9;s9;s10;s12;s13;s13;s2;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.965572 0.000000 7.071735 2.858244 0.000000 2.578220 6.237786 7.737640 0.000000 4.991017 1.440523 2.344085 5.670432 0.000000 3.719372 2.374638 3.701758 4.159928 1.510654 0.000000 2.467021 2.667040 4.662802 3.650904 2.525366 1.408520 0.000000 1.369460 4.046776 5.937380 2.372860 3.801058 2.419321 1.390597 0.000000 5.784971 2.426613 1.442352 6.382600 1.542797 2.516203 3.448252 4.634815 0.000000 4.171637 3.664092 4.382114 3.699853 2.508988 1.393479 2.436148 2.808783 3.225427 0.000000 2.346836 4.929487 6.385590 1.373409 4.299646 2.789065 2.435968 1.430548 5.054489 2.414180 0.000000 3.639995 4.781871 5.731990 2.438412 3.805970 2.426257 2.821233 2.450620 4.483017 1.405348 1.390702 0.000000 1.467665 4.815028 7.185401 4.043192 5.245986 4.286393 2.879946 2.422619 6.031444 5.100662 3.699586 4.869080 0.000000 2.329373 6.310448 8.683523 4.572759 6.756482 5.737403 4.344493 3.627132 7.511772 6.420433 4.654824 5.967644 1.515682 0.000000 5.766599 2.071127 2.474051 6.187084 1.116901 2.189294 3.355956 4.527511 2.196019 2.758669 4.828743 4.119448 6.092828 7.588502 0.000000 2.793118 2.254634 4.621214 4.545938 2.700027 2.153422 1.091560 2.175772 3.570848 3.409865 3.442946 3.912090 2.612661 4.126155 3.608106 0.000000 6.029233 3.395433 2.083968 6.197341 2.211978 2.744537 3.835691 4.804778 1.103124 2.965776 4.925406 4.150342 6.504029 7.941115 2.649408 4.216696 0.000000 5.535121 2.600719 2.091591 6.434406 2.201865 2.891038 3.406251 4.559243 1.103650 3.783929 5.175288 4.859445 5.620164 7.049590 3.108216 3.325686 1.811132 0.000000 5.258813 4.067922 4.158399 4.585534 2.720582 2.162942 3.425821 3.896780 3.226839 1.088049 3.394256 2.154446 6.170008 7.505675 2.620288 4.307895 2.750039 4.016355 0.000000 4.504432 5.756809 6.427855 2.717496 4.670524 3.408204 3.907534 3.440412 5.240314 2.162556 2.157993 1.086321 5.824614 6.809072 4.833182 4.998257 4.732565 5.696843 2.474268 0.000000 2.098473 4.350372 6.972318 4.506067 4.962229 4.157791 2.821025 2.685019 5.954448 5.084026 3.997606 5.024878 1.103519 2.195649 5.693835 2.386152 6.541492 5.658763 6.107291 6.014872 0.000000 2.095688 4.497566 6.661483 4.557062 4.974588 4.187608 2.830605 2.713358 5.519958 5.137010 4.049641 5.085493 1.103029 2.195339 5.942756 2.363299 6.034320 4.942902 6.167116 6.083994 1.816103 0.000000 5.918659 0.986070 2.472331 7.206775 1.989042 3.239160 3.637671 5.023104 2.561539 4.442392 5.885615 5.651572 5.674001 7.147381 2.342864 3.160590 3.618095 2.752755 4.677714 6.583314 5.181628 5.279433 0.000000 3.319229 6.659651 9.107068 5.658527 7.297464 6.441031 5.033301 4.529089 8.028547 7.264040 5.664079 6.935050 2.170705 1.095159 8.145661 4.601697 8.563513 7.490486 8.337147 7.820991 2.579297 2.579217 7.409401 0.000000 2.565177 6.891651 9.038149 4.467035 7.194285 6.095573 4.746372 3.883166 7.785015 6.657801 4.734314 6.078604 2.170478 1.099428 8.084839 4.652115 8.104998 7.258175 7.740273 6.842469 3.107071 2.541547 7.739005 1.778909 0.000000 2.567019 6.798452 9.261538 4.416811 7.185114 6.075022 4.740064 3.863539 8.088407 6.617741 4.691070 6.029274 2.169880 1.099699 7.908503 4.662442 8.476867 7.747252 7.693633 6.782852 2.540328 3.106382 7.673610 1.778555 1.759475 0.000000 7.703865 3.676746 0.976160 8.370447 3.222114 4.474057 5.372905 6.609351 2.000933 5.099651 7.048998 6.400072 7.790320 9.259898 3.430930 5.299941 2.408902 2.323280 4.846504 7.056668 7.660843 7.164856 3.232544 9.655228 9.542756 9.908045 0.000000 3.566248 6.870952 8.138297 0.989978 6.143796 4.651861 4.390777 3.227487 6.804662 3.908166 1.961847 2.515765 5.031548 5.530308 6.549433 5.362809 6.479373 6.957463 4.622090 2.371357 5.461033 5.525688 7.819024 6.620875 5.377873 5.313762 8.758974 0.000000 1.0502828 0.3771953 0.2911219 -9.94931 -9.94809 -9.94505 -9.94452 -9.89758 -9.89638 -9.89079 -9.88724 -9.87997 -0.97972 -0.95973 -0.95256 -0.92665 -0.77359 -0.70879 -0.69122 -0.66208 -0.64172 -0.58705 -0.56874 -0.54275 -0.51789 -0.49270 -0.47927 -0.45726 -0.45119 -0.42532 -0.41432 -0.41213 -0.39540 -0.38721 -0.37492 -0.36069 -0.35024 -0.33844 -0.33354 -0.31842 -0.31409 -0.29756 -0.29163 -0.28402 -0.27526 -0.26731 -0.26415 -0.23088 -0.21514 -0.20285 -0.16730 -0.01698 -0.01291 0.03150 0.03673 0.07166 0.07416 0.09689 0.10037 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78253 -18.77602 -18.76722 -18.75081 -9.95309 -9.94931 -9.94809 -9.94505 -9.94452 -9.89758 -9.89638 -9.89079 -9.88724 -9.87997 -0.97972 -0.95973 -0.95256 -0.92665 -0.77359 -0.70879 -0.69122 -0.66208 -0.64172 -0.58705 -0.56874 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85932 0.94645 0.90163 1.11685 1.03548 1.29148 0.30297 0.19119 0.45191 1.13229 0.85952 0.94009 0.91504 1.12579 1.03781 1.29582 0.37883 0.29028 0.50194 1.13230 0.85956 0.94057 0.90451 1.02018 1.31151 1.12894 0.26309 0.49689 0.39729 1.13228 0.85945 0.94938 0.88881 1.11530 1.04873 1.30391 0.35375 0.23619 0.51200 1.17440 0.81400 0.74276 0.61288 0.92870 0.76981 0.86739 0.13308 0.02892 0.11839 1.17431 0.81393 0.75007 0.41072 0.89607 0.91979 0.80228 -0.21959 -0.20011 0.19169 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54.0016 -20.6731 16.6986 -22.7893 -36.5517 -16.2117 -0.0442 -14.3866 -14.7491 -3143.9140 -1000.8764 -236.9992 85.1798 121.3613 103.8484 41.7288 -49.2085 89.9092 -600.7411 -495.6585 -237.0089 53.3325 -30.0644 24.3749 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 0 184.10459999999995 AuxInfo=1/0/N:14,13,10,12,7,9,6,11,5,8,3,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:28OOOOCC3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s7;s3s5;s6;s4s8;s10s11;s1;s13;s5;s7;s9;s9;s10;s12;s13;s13;s2;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.070012 0.000000 7.018364 2.722471 0.000000 2.680184 6.396231 7.867245 0.000000 5.035827 1.466255 2.395348 5.761629 0.000000 3.769815 2.438157 3.769860 4.241842 1.520698 0.000000 2.491091 2.768330 4.627192 3.712496 2.544904 1.415846 0.000000 1.398205 4.168598 5.945900 2.418174 3.849139 2.459916 1.412338 0.000000 5.791892 2.444021 1.478945 6.452195 1.542983 2.529266 3.440288 4.651056 0.000000 4.232984 3.736161 4.579963 3.759846 2.543094 1.411135 2.443256 2.837453 3.277804 0.000000 2.395296 5.047073 6.489483 1.405122 4.357804 2.837788 2.451232 1.428211 5.094814 2.454059 0.000000 3.694995 4.864458 5.903466 2.476356 3.841716 2.446377 2.816683 2.453685 4.523501 1.414314 1.410281 0.000000 1.476911 4.874341 6.996641 4.156708 5.245154 4.302147 2.886640 2.455824 5.972836 5.136111 3.745655 4.908578 0.000000 2.407532 6.352700 8.475436 4.801245 6.771163 5.794191 4.383863 3.720007 7.462474 6.523008 4.793200 6.099566 1.526030 0.000000 5.830388 2.118833 2.634557 6.254880 1.111627 2.168256 3.382906 4.576501 2.159667 2.724724 4.865921 4.107741 6.136060 7.654081 0.000000 2.790930 2.348683 4.494950 4.606066 2.707491 2.151585 1.092432 2.191417 3.549367 3.416703 3.454470 3.908263 2.587721 4.103437 3.647313 0.000000 6.189541 3.410783 2.144486 6.397445 2.191984 2.825633 3.934497 4.950034 1.107931 3.077299 5.091105 4.287704 6.594411 8.067430 2.475057 4.296562 0.000000 5.339496 2.723120 2.142986 6.246694 2.179740 2.745787 3.236140 4.363134 1.109113 3.629278 4.965311 4.653881 5.411988 6.837444 3.081654 3.216493 1.813647 0.000000 5.328519 4.123548 4.458856 4.647796 2.758199 2.181623 3.441083 3.933553 3.312789 1.096298 3.442135 2.176012 6.210622 7.613320 2.556780 4.322291 2.846155 3.920815 0.000000 4.565590 5.848447 6.665665 2.727247 4.722243 3.441147 3.914894 3.447326 5.306742 2.181175 2.171548 1.098231 5.875930 6.964016 4.826571 5.006372 4.884609 5.510245 2.504620 0.000000 2.121746 4.368466 6.765885 4.642563 4.945192 4.161116 2.820534 2.732709 5.879969 5.118062 4.062565 5.073869 1.109317 2.190716 5.744501 2.331364 6.594666 5.466557 6.142587 6.079114 0.000000 2.122428 4.545640 6.398953 4.661755 4.945462 4.184658 2.830946 2.745306 5.424288 5.152265 4.084542 5.106025 1.109770 2.190107 5.947862 2.345461 6.095416 4.715761 6.186528 6.116780 1.800446 0.000000 5.987006 0.994735 2.167573 7.331903 1.984965 3.267119 3.697081 5.107550 2.456492 4.487618 5.969434 5.705025 5.698714 7.146678 2.430231 3.217988 3.481943 2.807956 4.715413 6.649747 5.200326 5.259030 0.000000 3.381871 6.601170 8.749308 5.881852 7.221764 6.426363 5.015783 4.589554 7.877609 7.306186 5.774520 7.024570 2.170420 1.105380 8.131072 4.514653 8.588378 7.211896 8.378696 7.940646 2.537409 2.537070 7.303682 0.000000 2.657639 6.966202 8.857481 4.720150 7.235823 6.183060 4.807917 3.991868 7.761659 6.793702 4.897813 6.243936 2.175457 1.103326 8.163604 4.653233 8.276414 7.046565 7.885338 7.033204 3.106529 2.535639 7.745885 1.794135 0.000000 2.656531 6.852413 9.123929 4.701046 7.235344 6.166953 4.801458 3.982869 8.084125 6.767714 4.879317 6.217591 2.174494 1.103222 8.017439 4.645787 8.647815 7.565695 7.850914 7.000481 2.535512 3.105548 7.706133 1.793777 1.787519 0.000000 7.610853 3.584479 0.988186 8.463393 3.276745 4.531409 5.318592 6.585948 2.045153 5.281912 7.121427 6.549965 7.556685 8.994101 3.573923 5.162599 2.488146 2.390543 5.140742 7.277053 7.418494 6.852409 2.980010 9.234482 9.296038 9.717609 0.000000 3.664462 6.993410 8.277956 0.989873 6.201284 4.699582 4.423287 3.252786 6.847703 3.931845 1.975531 2.526861 5.141040 5.775208 6.571665 5.397258 6.643283 6.736167 4.646695 2.352629 5.591285 5.618562 7.909152 6.861670 5.655918 5.628785 8.865391 0.000000 0.9631503 0.3792693 0.2872465 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= 165 165 165 165 165 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 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= 5777 LenP2D= 19294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.82D-04 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.178081212814 -689.241287188116 -0.063205975302 -689.439277890637 -0.197990702521 -689.452366416099 -0.013088525462 -689.455926468099 -0.003560052000 -689.457557668753 -0.001631200654 -689.457580120904 -0.000022452151 -689.457583556599 -0.000003435695 -689.457548881476 0.000034675123 -689.457549138871 -0.000000257395 -689.457549095573 0.000000043299 -689.457549255273 -0.000000159701 -689.457549257949 -0.000000002675 -689.457549258112 -0.000000000163 -689.457549258184 -0.000000000072 -689.457549258209 -0.000000000025 -689.457549258 16 6.868222500222e+02 -3.415853781432e+03 1.138701910071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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. -7.77443034e-01 -4.33875136e-02 -8.26322028e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008812494 -0.004132290 0.000610532 0.003204601 -0.018133905 0.008889390 -0.018063961 -0.007456272 0.012135389 0.021789314 0.012692982 -0.003725497 0.003056054 0.002325107 -0.006477275 -0.007398148 -0.003272061 0.005173513 -0.004677621 -0.007847391 0.001058226 -0.001241853 0.019156142 -0.004738789 0.001116116 0.009981628 0.003563924 -0.002518800 0.007118468 -0.001730967 -0.004719979 -0.011222836 0.001965838 -0.005546766 0.000873044 0.000007213 0.006723521 0.007945706 -0.002561798 0.006387927 -0.005513742 0.000936866 0.000480410 0.004171841 -0.009742814 -0.000582641 0.000345283 0.000842106 0.005449086 0.004111729 -0.001304654 0.008736574 0.000415400 0.000034595 -0.005355183 0.002001939 0.000656779 0.001506911 0.007524983 -0.001348450 -0.001443148 -0.004200577 0.001953488 -0.001556239 -0.005324952 0.000082162 -0.004107057 -0.001270143 -0.000081469 0.000942152 -0.006787449 0.001469252 -0.001548875 -0.000112078 -0.003637637 -0.001167522 0.001469916 0.003311252 -0.008163984 -0.003940847 -0.007421121 -0.000113382 -0.000919625 0.000079947 0.021789314 0.006439611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.467293098854 -689.467323686694 -0.000030587839 -689.467323543468 0.000000143226 -689.467323954810 -0.000000411342 -689.467323970139 -0.000000015329 -689.467323976114 -0.000000005975 -689.467323976725 -0.000000000612 -689.467323976761 -0.000000000035 -689.467323976739 0.000000000022 -689.467323977 9 6.862139517264e+02 -3.395195703581e+03 1.128646041723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785790 -18.779655 -18.777215 -18.749904 -9.961183 -9.956692 -9.953838 -9.953174 -9.947194 -9.907127 -9.905986 -9.900523 -9.895037 -9.885219 -0.969561 -0.951568 -0.946380 -0.915448 -0.773129 -0.708757 -0.691674 -0.662862 -0.646631 -0.585088 -0.567539 -0.540539 -0.518740 -0.490984 -0.477632 -0.453894 -0.451308 -0.421111 -0.416230 -0.412684 -0.399517 -0.386535 -0.367799 -0.357223 -0.352660 -0.340951 -0.334743 -0.320273 -0.315955 -0.303574 -0.296416 -0.283404 -0.277730 -0.267325 -0.266777 -0.238018 -0.215027 -0.205421 -0.173422 -0.026471 -0.021203 0.021359 0.032697 0.065900 0.082781 0.091882 0.096201 0.105718 0.107143 0.116343 0.124792 0.128708 0.138076 0.150803 0.164616 0.167004 0.170292 0.176618 0.187620 0.191904 0.198378 0.202508 0.206381 0.233743 0.248030 0.257251 0.268646 0.275534 0.277868 0.297375 0.301478 0.303647 0.308446 0.313399 0.321642 0.332098 0.342193 0.365902 0.375943 0.381396 0.381583 0.396624 0.405366 0.416612 0.424519 0.428568 0.436462 0.450318 0.455682 0.484640 0.504206 0.511647 0.543371 0.556112 0.573457 0.576348 0.620957 0.633074 0.642909 0.661065 0.694207 0.703107 0.712407 0.739055 0.752078 0.775784 0.804202 0.822596 0.852934 0.856102 0.861049 0.895546 0.902670 0.918245 0.947061 0.953568 0.958705 0.974779 0.994286 1.021120 1.049053 1.065990 1.080457 1.087352 1.094709 1.107824 1.122285 1.139232 1.150675 1.163012 1.188767 1.260772 1.292496 1.322175 1.346567 1.457663 1.614761 1.723700 1.748001 1.811558 22.289798 22.505625 22.511633 22.560606 22.593263 22.627166 22.636451 22.676726 22.718677 22.796615 41.455471 41.525707 41.534166 41.577498 29.116898 29.115959 29.119382 29.118380 15.956115 15.955593 15.958925 15.959077 15.959493 15.954389 15.954840 15.954948 15.953186 15.956329 2.507738 2.604541 2.460388 2.616381 1.582876 1.657677 1.610226 1.664333 1.768835 1.551888 1.678397 1.588008 1.609864 1.418201 1.603135 1.511012 1.699402 1.052878 1.312874 1.560484 1.462651 1.298888 1.312189 1.311033 1.622425 1.325155 1.430869 1.266954 1.700674 2.118481 2.001713 1.631454 2.133874 1.739975 1.902955 2.183317 2.176148 1.533345 1.862226 1.555661 1.684343 1.537214 1.613820 1.944016 1.744035 1.468453 1.301607 1.389874 1.761487 1.518980 1.421698 1.489509 1.558403 1.485016 1.624762 1.382719 1.181817 1.202594 1.562248 1.121297 1.695412 1.620000 1.538191 2.441750 1.377242 1.430214 1.353189 1.488197 1.405043 1.404908 1.299311 1.498490 1.433572 1.628125 1.698650 1.452774 1.886708 1.917081 1.436545 1.944247 2.469501 2.236504 2.151331 1.973179 1.936163 2.018583 1.837831 2.111153 2.327998 2.124920 1.792856 1.714655 1.863439 2.226285 2.089350 2.551496 2.896822 3.018225 2.425685 1.968810 2.291411 2.635634 2.729127 2.497351 2.394845 2.630913 2.627377 2.589745 2.818999 2.838847 3.133034 3.045723 2.908524 2.849818 2.765620 3.147564 2.965911 2.909402 2.840145 2.619183 2.738373 2.744944 2.573578 2.660442 2.712453 2.815758 2.744868 2.777357 2.831324 2.666143 2.922721 2.934492 2.797593 3.098282 2.780145 2.976944 4.606240 4.974143 4.987157 5.410590 57.409161 57.404604 57.406607 57.404368 57.403883 57.392126 57.382994 57.393912 57.398799 57.385529 105.852965 105.846389 105.847422 105.841654 6.862139517264D+02 PT1322.700S 2017-10-21T12:09:49.000+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 C C C C C C C C C C H H H H H H H H H H H H H H -0.229599 -0.477400 -0.454844 -0.399787 -0.190341 0.460850 -0.520242 0.249231 -0.391337 -0.447876 0.122001 -0.378972 -0.243170 -0.696820 0.230219 0.307692 0.217653 0.220353 0.237397 0.223194 0.215643 0.207638 0.361787 0.204256 0.234627 0.236445 0.349242 0.352162 0.00000 -9.95669 -9.95384 -9.95317 -9.94719 -9.90713 -9.90599 -9.90052 -9.89504 -9.88522 -0.96956 -0.95157 -0.94638 -0.91545 -0.77313 -0.70876 -0.69167 -0.66286 -0.64663 -0.58509 -0.56754 -0.54054 -0.51874 -0.49098 -0.47763 -0.45389 -0.45131 -0.42111 -0.41623 -0.41268 -0.39952 -0.38654 -0.36780 -0.35722 -0.35266 -0.34095 -0.33474 -0.32027 -0.31596 -0.30357 -0.29642 -0.28340 -0.27773 -0.26732 -0.26678 -0.23802 -0.21503 -0.20542 -0.17342 -0.02647 -0.02120 0.02136 0.03270 0.06590 0.08278 0.09188 0.09620 0.10572 0.10714 0.11634 0.12479 0.12871 0.13808 0.15080 0.16462 0.16700 0.17029 0.17662 0.18762 0.19190 0.19838 0.20251 0.20638 0.23374 0.24803 0.25725 0.26865 0.27553 0.27787 0.29737 0.30148 0.30365 0.30845 0.31340 0.32164 0.33210 0.34219 0.36590 0.37594 0.38140 0.38158 0.39662 0.40537 0.41661 0.42452 0.42857 0.43646 0.45032 0.45568 0.48464 0.50421 0.51165 0.54337 0.55611 0.57346 0.57635 0.62096 0.63307 0.64291 0.66106 0.69421 0.70311 0.71241 0.73905 0.75208 0.77578 0.80420 0.82260 0.85293 0.85610 0.86105 0.89555 0.90267 0.91825 0.94706 0.95357 0.95870 0.97478 0.99429 1.02112 1.04905 1.06599 1.08046 1.08735 1.09471 1.10782 1.12229 1.13923 1.15067 1.16301 1.18877 1.26077 1.29250 1.32217 1.34657 1.45766 1.61476 1.72370 1.74800 1.81156 22.28980 22.50563 22.51163 22.56061 22.59326 22.62717 22.63645 22.67673 22.71868 22.79662 41.45547 41.52571 41.53417 41.57750 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78579 -18.77966 -18.77722 -18.74990 -9.96118 -9.95669 -9.95384 -9.95317 -9.94719 -9.90713 -9.90599 -9.90052 -9.89504 -9.88522 -0.96956 -0.95157 -0.94638 -0.91545 -0.77313 -0.70876 -0.69167 -0.66286 -0.64663 -0.58509 -0.56754 -0.54054 -0.51874 -0.49098 -0.47763 -0.45389 -0.45131 -0.42111 -0.41623 -0.41268 -0.39952 -0.38654 -0.36780 -0.35722 -0.35266 -0.34095 -0.33474 -0.32027 -0.31596 -0.30357 -0.29642 -0.28340 -0.27773 -0.26732 -0.26678 -0.23802 -0.21503 -0.20542 -0.17342 -0.02647 -0.02120 0.02136 0.03270 0.06590 0.08278 0.09188 0.09620 0.10572 0.10714 0.11634 0.12479 0.12871 0.13808 0.15080 0.16462 0.16700 0.17029 0.17662 0.18762 0.19190 0.19838 0.20251 0.20638 0.23374 0.24803 0.25725 0.26865 0.27553 0.27787 0.29737 0.30148 0.30365 0.30845 0.31340 0.32164 0.33210 0.34219 0.36590 0.37594 0.38140 0.38158 0.39662 0.40537 0.41661 0.42452 0.42857 0.43646 0.45032 0.45568 0.48464 0.50421 0.51165 0.54337 0.55611 0.57346 0.57635 0.62096 0.63307 0.64291 0.66106 0.69421 0.70311 0.71241 0.73905 0.75208 0.77578 0.80420 0.82260 0.85293 0.85610 0.86105 0.89555 0.90267 0.91825 0.94706 0.95357 0.95870 0.97478 0.99429 1.02112 1.04905 1.06599 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13235 0.85932 0.94701 0.90967 1.10996 1.02006 1.29527 0.32131 0.19228 0.45674 1.13234 0.85947 0.94235 0.92745 1.14205 1.02486 1.27291 0.39213 0.29182 0.49876 1.13234 0.85955 0.94066 0.91606 1.08832 1.23708 1.11447 0.34042 0.44837 0.40388 1.13233 0.85941 0.95168 0.89858 1.10403 1.04031 1.30415 0.36704 0.23443 0.51536 1.17442 0.81401 0.74017 0.61825 0.92038 0.78492 0.85282 0.12655 0.05651 0.10344 1.17435 0.81395 0.75034 0.42079 0.89167 0.91175 0.79638 -0.21031 -0.21763 0.19576 1.17428 0.81399 0.74192 0.58105 0.89437 0.95071 0.80037 0.04972 0.24515 0.26830 1.17439 0.81396 0.76979 0.29897 0.82551 0.88629 0.84015 0.03667 -0.10149 0.20145 1.17446 0.81418 0.74876 0.61106 0.76697 0.89305 0.91201 0.08998 0.21642 0.14152 1.17434 0.81409 0.74574 0.55267 0.91816 0.91278 0.79486 0.18824 0.08620 0.25633 1.17440 0.81397 0.76870 0.34635 0.80239 0.90613 0.83516 0.01002 0.01908 0.19973 1.17432 0.81414 0.74404 0.52525 0.90314 0.91662 0.81559 0.02603 0.15897 0.27809 1.17442 0.81421 0.74792 0.60861 0.93470 0.69265 0.95302 0.09458 0.04596 0.17384 1.17422 0.81432 0.72507 0.69090 0.86418 0.91827 0.93643 0.12879 0.19594 0.23800 0.51408 0.26219 0.51006 0.18792 0.51460 0.27441 0.51224 0.26436 0.51592 0.25113 0.51364 0.27075 0.51430 0.27169 0.51497 0.28024 0.47629 0.15844 0.50787 0.28875 0.50846 0.25987 0.50834 0.25784 0.48605 0.15604 0.48650 0.16244 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 C C C C C C C C C C H H H H H H H H H H H H H H -0.243969 -0.484136 -0.481143 -0.407322 -0.191471 0.472954 -0.519864 0.254317 -0.368401 -0.443420 0.124076 -0.356189 -0.239899 -0.686121 0.223734 0.302016 0.210993 0.223392 0.232951 0.215611 0.214005 0.204787 0.365264 0.203380 0.231665 0.233820 0.357911 0.351059 0.00000 -8.49080725e-01 3.39118625e-02 -1.02840778e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1581 0.0862 -2.6140 3.3908 -79.4940 -65.6031 -84.1923 -0.4403 9.7532 0.9536 -3.0642 10.8267 -7.7625 -0.4403 9.7532 0.9536 -54.8911 52.5068 -25.9920 16.3331 -21.9375 -37.6247 -13.5214 -0.9487 -18.8439 -19.9928 -3158.0733 -1078.7214 -251.5410 30.2415 126.3433 83.9336 41.3849 -25.2839 94.7785 -603.9405 -500.9708 -256.0712 70.5086 -13.6240 16.3119 0 -689.467324 5.586E-9 3.346E-5 -2.2781652,8.0493696,-5.7712044,-0.3273749,7.2512493,0.7089764 C01 [X(C10H14O4)] -0.8490807 0.0339119 -1.0284078 @ 0.000070175 -0.000054542 -0.000015147 0.000012941 -0.000048691 0.000022780 -0.000016418 -0.000002529 -0.000008101 0.000072862 0.000019819 -0.000013665 0.000078861 0.000098152 -0.000065108 -0.000035379 -0.000053027 0.000058970 -0.000011844 0.000004401 -0.000020481 -0.000075095 0.000086731 0.000012167 0.000036933 -0.000057415 0.000017241 0.000047721 0.000041126 -0.000001932 -0.000061828 -0.000111248 0.000029161 -0.000034443 -0.000001078 0.000002263 -0.000017340 0.000021135 0.000005036 0.000027984 0.000043179 -0.000008515 -0.000025866 0.000002939 -0.000007330 0.000013001 0.000001728 0.000001237 -0.000013800 0.000005582 -0.000006774 -0.000024844 0.000017082 -0.000006598 0.000012893 -0.000004848 -0.000000450 0.000007173 -0.000005177 0.000001155 -0.000006506 -0.000000004 -0.000001404 -0.000000511 -0.000004861 0.000000201 -0.000002376 0.000014551 -0.000003937 -0.000008226 -0.000008599 0.000000465 -0.000008162 -0.000012719 0.000011786 -0.000010403 -0.000015992 -0.000005799 -0.000014393 0.000003532 0.000002608 -0.000013108 0.000020776 0.000000171 184.10459999999995 AuxInfo=1/0/N:14,13,10,12,7,9,6,11,5,8,3,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:28OOOOCC3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s7;s3s5;s6;s4s8;s10s11;s1;s13;s5;s7;s9;s9;s10;s12;s13;s13;s2;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000194138 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:14,13,10,12,7,9,6,11,5,8,3,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:28OOOOCC3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s7;s3s5;s6;s4s8;s10s11;s1;s13;s5;s7;s9;s9;s10;s12;s13;s13;s2;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10729.inp" -scrdir="/scratch/" chk=000194138-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 000194138 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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| 0.000216 0.000059 0.014067 0.004909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.647993e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.8684025638 168 392 168 53 53 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 0 184.10459999999995 AuxInfo=1/0/N:14,13,10,12,7,9,6,11,5,8,3,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:28OOOOCC3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s7;s3s5;s6;s4s8;s10s11;s1;s13;s5;s7;s9;s9;s10;s12;s13;s13;s2;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.070013 0.000000 7.018363 2.722470 0.000000 2.680184 6.396231 7.867244 0.000000 5.035827 1.466254 2.395347 5.761629 0.000000 3.769815 2.438157 3.769860 4.241842 1.520699 0.000000 2.491091 2.768330 4.627191 3.712496 2.544904 1.415846 0.000000 1.398205 4.168598 5.945900 2.418174 3.849139 2.459915 1.412338 0.000000 5.791893 2.444021 1.478944 6.452195 1.542983 2.529267 3.440289 4.651055 0.000000 4.232984 3.736161 4.579962 3.759847 2.543094 1.411134 2.443256 2.837453 3.277803 0.000000 2.395296 5.047073 6.489482 1.405122 4.357804 2.837788 2.451232 1.428211 5.094814 2.454059 0.000000 3.694995 4.864459 5.903466 2.476355 3.841716 2.446378 2.816684 2.453685 4.523501 1.414315 1.410281 0.000000 1.476910 4.874342 6.996641 4.156707 5.245154 4.302147 2.886640 2.455824 5.972837 5.136111 3.745655 4.908578 0.000000 2.407532 6.352700 8.475435 4.801244 6.771163 5.794190 4.383863 3.720006 7.462474 6.523007 4.793199 6.099566 1.526029 0.000000 5.830388 2.118833 2.634556 6.254880 1.111628 2.168256 3.382906 4.576501 2.159668 2.724724 4.865921 4.107741 6.136060 7.654080 0.000000 2.790930 2.348684 4.494950 4.606065 2.707491 2.151585 1.092431 2.191416 3.549368 3.416703 3.454470 3.908263 2.587721 4.103437 3.647313 0.000000 6.189540 3.410782 2.144486 6.397444 2.191984 2.825632 3.934497 4.950033 1.107930 3.077298 5.091105 4.287704 6.594410 8.067429 2.475057 4.296562 0.000000 5.339496 2.723120 2.142986 6.246694 2.179740 2.745788 3.236140 4.363134 1.109114 3.629277 4.965311 4.653881 5.411988 6.837443 3.081655 3.216493 1.813647 0.000000 5.328519 4.123549 4.458857 4.647796 2.758200 2.181623 3.441083 3.933552 3.312789 1.096298 3.442135 2.176012 6.210622 7.613320 2.556781 4.322291 2.846155 3.920816 0.000000 4.565590 5.848446 6.665664 2.727247 4.722243 3.441146 3.914894 3.447326 5.306742 2.181175 2.171548 1.098231 5.875930 6.964016 4.826570 5.006371 4.884608 5.510245 2.504620 0.000000 2.121746 4.368466 6.765884 4.642563 4.945192 4.161116 2.820534 2.732709 5.879969 5.118062 4.062565 5.073869 1.109318 2.190715 5.744501 2.331363 6.594665 5.466556 6.142587 6.079114 0.000000 2.122429 4.545640 6.398952 4.661756 4.945462 4.184658 2.830947 2.745306 5.424288 5.152266 4.084542 5.106026 1.109770 2.190106 5.947862 2.345461 6.095415 4.715760 6.186528 6.116780 1.800446 0.000000 5.987007 0.994735 2.167573 7.331903 1.984965 3.267119 3.697081 5.107550 2.456493 4.487618 5.969435 5.705026 5.698715 7.146678 2.430231 3.217989 3.481942 2.807956 4.715414 6.649747 5.200326 5.259030 0.000000 3.381871 6.601171 8.749308 5.881852 7.221764 6.426363 5.015783 4.589554 7.877610 7.306187 5.774520 7.024571 2.170420 1.105381 8.131072 4.514653 8.588378 7.211896 8.378696 7.940646 2.537409 2.537070 7.303683 0.000000 2.657640 6.966203 8.857481 4.720150 7.235823 6.183060 4.807918 3.991869 7.761660 6.793703 4.897814 6.243937 2.175457 1.103326 8.163604 4.653233 8.276414 7.046565 7.885339 7.033205 3.106529 2.535640 7.745885 1.794135 0.000000 2.656530 6.852413 9.123928 4.701046 7.235344 6.166952 4.801458 3.982869 8.084126 6.767714 4.879317 6.217591 2.174494 1.103222 8.017439 4.645786 8.647814 7.565695 7.850914 7.000480 2.535512 3.105548 7.706133 1.793777 1.787520 0.000000 7.610853 3.584478 0.988187 8.463392 3.276744 4.531409 5.318592 6.585948 2.045153 5.281911 7.121426 6.549965 7.556685 8.994100 3.573923 5.162600 2.488146 2.390543 5.140743 7.277053 7.418494 6.852409 2.980010 9.234482 9.296038 9.717609 0.000000 3.664461 6.993411 8.277956 0.989873 6.201284 4.699582 4.423287 3.252786 6.847703 3.931846 1.975531 2.526861 5.141040 5.775207 6.571665 5.397257 6.643283 6.736168 4.646695 2.352629 5.591284 5.618563 7.909152 6.861670 5.655919 5.628785 8.865391 0.000000 C10H14O4 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 0 184.10459999999995 AuxInfo=1/0/N:14,13,10,12,7,9,6,11,5,8,3,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3/rA:28OOOOCC3C3C3CC3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s1s7;s3s5;s6;s4s8;s10s11;s1;s13;s5;s7;s9;s9;s10;s12;s13;s13;s2;s14;s14;s14;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9631504 0.3792693 0.2872465 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= 5777 LenP2D= 19294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.82D-04 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.205027616801 -689.259173881582 -0.054146264780 -689.447956452410 -0.188782570828 -689.462740606077 -0.014784153667 -689.466103875309 -0.003363269233 -689.467316919107 -0.001213043798 -689.467342929962 -0.000026010855 -689.467346554571 -0.000003624609 -689.467357099944 -0.000010545373 -689.467357243956 -0.000000144012 -689.467357264643 -0.000000020687 -689.467357360586 -0.000000095943 -689.467357364381 -0.000000003795 -689.467357364480 -0.000000000099 -689.467357364487 -0.000000000006 -689.467357364471 0.000000000016 -689.467357364 16 6.862138140909e+02 -3.395195602431e+03 1.128646028412e+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=103191909. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.01D-15 1.15D-09 XBig12= 2.96D+02 1.16D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 1.26D+02 2.22D+00. 84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 4.76D-01 6.25D-02. 84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 1.96D-04 1.72D-03. 55 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 1.30D-08 1.67D-05. 4 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 1.50D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 9.44D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 397 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.331 0.855 140.289 -3.484 0.603 74.929 288.054 -1.273 252.233 -17.765 4.575 117.388 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1139.400S 2017-10-21T12:14:40.000+02:00 -18.78579 -18.77966 -18.77722 -18.74990 -9.96118 -9.95668 -9.95384 -9.95318 -9.94720 -9.90713 -9.90599 -9.90052 -9.89504 -9.88522 -0.96956 -0.95157 -0.94638 -0.91545 -0.77313 -0.70876 -0.69168 -0.66286 -0.64663 -0.58509 -0.56754 -0.54054 -0.51874 -0.49099 -0.47764 -0.45389 -0.45131 -0.42111 -0.41623 -0.41269 -0.39952 -0.38653 -0.36780 -0.35722 -0.35266 -0.34095 -0.33474 -0.32027 -0.31595 -0.30358 -0.29641 -0.28340 -0.27773 -0.26732 -0.26678 -0.23802 -0.21503 -0.20542 -0.17342 -0.02647 -0.02120 0.02135 0.03270 0.06590 0.08279 0.09188 0.09620 0.10571 0.10714 0.11634 0.12478 0.12872 0.13808 0.15080 0.16461 0.16700 0.17029 0.17661 0.18762 0.19190 0.19837 0.20250 0.20638 0.23374 0.24802 0.25726 0.26864 0.27554 0.27787 0.29736 0.30146 0.30362 0.30845 0.31339 0.32165 0.33211 0.34220 0.36592 0.37593 0.38139 0.38158 0.39661 0.40535 0.41662 0.42451 0.42854 0.43647 0.45032 0.45566 0.48466 0.50422 0.51162 0.54336 0.55614 0.57349 0.57635 0.62095 0.63307 0.64291 0.66112 0.69421 0.70313 0.71241 0.73907 0.75208 0.77579 0.80419 0.82261 0.85294 0.85611 0.86104 0.89555 0.90266 0.91827 0.94706 0.95358 0.95871 0.97477 0.99428 1.02113 1.04908 1.06598 1.08046 1.08735 1.09472 1.10785 1.12229 1.13924 1.15065 1.16298 1.18881 1.26077 1.29250 1.32220 1.34657 1.45768 1.61475 1.72368 1.74798 1.81157 22.28980 22.50563 22.51163 22.56061 22.59326 22.62717 22.63645 22.67673 22.71868 22.79662 41.45547 41.52571 41.53417 41.57750 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 C C C C C C C C C C H H H H H H H H H H H H H H -0.244018 -0.484132 -0.481154 -0.407316 -0.191497 0.473263 -0.520154 0.254465 -0.368439 -0.443560 0.124015 -0.356233 -0.239992 -0.686140 0.223746 0.302142 0.210996 0.223415 0.232957 0.215651 0.214031 0.204816 0.365270 0.203388 0.231670 0.233825 0.357918 0.351066 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 C C C C C C C C C C -0.244018 -0.118862 -0.123235 -0.056250 0.032249 0.473263 -0.218012 0.254465 0.065973 -0.210603 0.124015 -0.140583 0.178855 -0.017258 0.00000 8.75101416e-01 2.40410076e-01 9.77715629e-01 1.64331175e+02 8.54664233e-01 1.40289277e+02 -3.48375979e+00 6.03399738e-01 7.49286008e+01 0.0004 0.0007 0.0008 4.5166 6.5835 9.7379 32.5202 69.2300 78.2502 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 32.4266 69.2180 78.2357 88.8844 113.8810 126.8532 169.5786 207.7448 239.4621 242.7300 249.5269 290.1386 298.2348 328.8925 339.2212 350.7557 404.6171 457.1869 487.9549 512.7540 535.1109 551.4013 588.7637 628.6773 723.7773 733.4253 780.5278 790.4639 825.8747 854.7623 884.1433 892.6189 908.9062 959.5546 981.4311 1017.4807 1033.8242 1050.4155 1086.0500 1115.7558 1134.9324 1151.2407 1161.3369 1183.3037 1186.8684 1227.1927 1235.4422 1264.2087 1267.7772 1290.3665 1313.1806 1366.3662 1377.4854 1393.1818 1399.2508 1410.5399 1423.2599 1458.2283 1460.3756 1476.5400 1488.5733 1512.0326 1605.9394 1616.0340 2952.6457 2955.2066 2967.8989 2996.3595 3013.4815 3036.8495 3093.5787 3106.0372 3108.7255 3136.9850 3179.3249 3509.9270 3573.5609 3597.2901 4.4301 4.2759 4.0167 3.9692 1.7158 3.4918 4.9269 4.5902 1.7570 1.1262 2.1290 5.1165 4.7952 4.4052 1.7935 1.7639 5.1306 3.2388 2.9315 1.2366 3.8946 4.1028 5.7047 4.5039 4.2765 3.9965 4.9375 1.4862 1.1073 2.8659 2.8163 1.4212 1.3448 6.7511 3.1940 2.6576 2.6488 2.2254 2.2469 2.1584 1.4416 1.7553 1.2193 1.1383 1.2577 1.6182 1.4489 1.1506 2.9731 1.3516 1.2152 1.3270 1.3897 1.7106 1.3176 5.1349 3.5954 1.0828 1.0398 1.0694 1.0911 3.0581 6.7150 6.8445 1.0831 1.0558 1.0552 1.0362 1.1072 1.1090 1.0988 1.1013 1.0874 1.0960 1.0903 1.0647 1.0659 1.0669 0.0027 0.0121 0.0145 0.0185 0.0131 0.0331 0.0835 0.1167 0.0594 0.0391 0.0781 0.2538 0.2513 0.2808 0.1216 0.1279 0.4949 0.3989 0.4112 0.1916 0.6571 0.7350 1.1651 1.0488 1.3199 1.2666 1.7723 0.5471 0.4450 1.2337 1.2971 0.6672 0.6545 3.6624 1.8126 1.6210 1.6680 1.4467 1.5615 1.5832 1.0941 1.3706 0.9689 0.9391 1.0438 1.4358 1.3030 1.0835 2.8155 1.3260 1.2347 1.4596 1.5536 1.9562 1.5199 6.0194 4.2911 1.3566 1.3065 1.3737 1.4245 4.1194 10.2036 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