Gaussian 09 GINC-KIMIK2035 CBGUSER 000239187 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,12,10,13,7,8,6,11,9,5,4,3,1,2/E:(6,7)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:29OOOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s3s6;s6;s4s9;s10;s11s12;s3;s4;s5;s7;s7;s8;s8;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11371.inp" -scrdir="/scratch/" chk=000239187.chk nprocshared=4 mem=7GB #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 000239187 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 16 16 16 16 12 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 5 7 5 8 9 14 11 15 6 16 9 10 8 17 18 19 20 11 12 21 13 13 22 23 24 25 26 27 28 29 1.4426 1.448 1.4377 1.4508 1.3937 1.4556 1.3727 1.4505 1.5133 1.1101 1.4083 1.3959 1.5348 1.1016 1.102 1.1011 1.1026 1.4115 1.4013 1.0896 1.411 1.3904 1.0899 1.0891 1.0924 1.0982 1.0947 1.093 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 9 11 1 1 1 2 2 6 5 5 9 1 1 1 8 8 17 2 2 2 7 7 19 3 3 6 6 6 12 4 4 9 10 10 13 11 11 12 3 3 3 24 24 25 4 4 4 27 27 28 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 14 15 2 6 16 6 16 16 9 10 10 8 17 18 17 18 18 7 19 20 19 20 20 6 11 11 12 21 21 9 13 13 13 22 22 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 108.8376 109.5936 113.7787 118.6042 105.4655 111.0967 106.6818 112.1065 107.1879 113.7976 119.005 121.4417 119.5279 104.6312 104.4156 107.7493 114.6707 113.6708 110.8268 105.3513 107.0281 104.6914 114.0793 114.2861 110.5431 119.9089 119.9517 119.9246 120.4458 119.4931 120.0462 128.0319 112.0751 119.8929 120.6474 119.6757 119.6736 119.5411 118.8069 121.6508 109.8316 110.5805 102.0814 110.9861 111.8877 111.1503 109.2228 111.0387 101.7758 110.8627 111.789 111.8068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 5 5 5 14 14 9 9 9 15 15 11 11 11 1 1 2 2 16 16 5 5 10 10 5 5 9 9 1 1 1 17 17 17 18 18 18 3 3 6 6 6 6 21 21 4 4 9 9 10 10 22 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 5 5 7 7 7 5 5 5 8 8 8 9 9 14 14 14 11 11 15 15 15 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 6 16 8 17 18 1 6 16 7 19 20 6 11 24 25 26 9 13 27 28 29 9 10 9 10 9 10 3 11 3 11 12 21 12 21 2 19 20 2 19 20 2 19 20 4 13 4 13 13 22 13 22 12 23 12 23 11 23 11 23 25.8141 -95.8717 139.5793 -20.6118 -141.4436 100.6694 -20.6204 100.4093 -134.0327 7.9881 -113.7862 128.8457 82.2265 -103.1023 65.0435 -57.7827 -176.1103 -10.2517 169.6663 77.3451 -45.217 -164.3444 -82.0789 99.765 160.1978 -17.9583 38.346 -139.8101 -2.7282 -177.4009 175.4638 0.7911 178.6758 0.0803 0.5292 -178.0663 7.6157 124.7003 -106.7404 121.3851 -121.5303 7.0289 -109.6716 7.413 135.9723 3.7407 -176.1717 178.4111 -1.5013 -1.1535 179.515 177.4341 -1.8973 -179.0377 0.5765 0.8878 -179.498 0.4339 -179.169 179.7654 0.1625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6560 LenP2D= 22209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.71D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00495 0.00592 0.00891 0.00956 0.01514 0.01546 0.01937 0.02038 0.02054 0.02104 0.02134 0.02164 0.02266 0.02561 0.03753 0.04766 0.04941 0.05439 0.06029 0.06735 0.08399 0.09484 0.10139 0.10199 0.10376 0.10680 0.10935 0.11095 0.11359 0.12231 0.15717 0.15971 0.15983 0.16008 0.16031 0.16062 0.16128 0.16684 0.16809 0.18157 0.20966 0.22064 0.22565 0.23028 0.24494 0.24767 0.25024 0.26465 0.27528 0.28675 0.31641 0.32567 0.33395 0.33422 0.33492 0.33566 0.33854 0.34004 0.34184 0.34277 0.34503 0.34562 0.34802 0.34857 0.34919 0.34988 0.35859 0.37192 0.37857 0.38298 0.38971 0.40278 0.42898 0.43920 0.45169 0.45979 0.46385 0.47245 0.51326 0.60424 RFO step: Lambda=-1.71715810D-07. 1 2 3 0.00127615 0.00000102 0.00000000 0.00000081 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.83017 2.79719 2.78371 2.80247 2.67699 2.80692 2.66835 2.80104 2.87199 2.08382 2.68032 2.67239 2.90540 2.08018 2.09377 2.08249 2.09177 2.68857 2.66977 2.06680 2.66936 2.66879 2.06985 2.06876 2.08962 2.08736 2.08040 2.08564 2.09168 2.08008 1.83964 1.87752 1.98443 2.01640 1.85736 1.94656 1.82974 1.92788 1.94106 1.95680 2.06165 2.13615 2.08507 1.78125 1.86709 1.93468 1.99509 1.95019 1.92846 1.79774 1.87090 1.91883 1.99749 1.94522 1.92708 2.07767 2.10567 2.09956 2.09825 2.06827 2.11653 2.13137 2.06151 2.08866 2.09992 2.09437 2.08878 2.09442 2.06416 2.12458 1.92536 1.90821 1.84088 1.93696 1.92560 1.92452 1.93517 1.91878 1.83683 1.92057 1.93356 1.91743 0.36509 -1.73855 2.42325 -0.63581 -2.73641 1.44318 0.07025 2.18588 -1.91286 -0.45772 -2.57079 1.61724 1.80416 -1.36295 1.01158 -1.12310 3.09088 -1.08233 2.12105 1.00679 -1.12084 3.09839 -1.31590 1.79843 2.90551 -0.26335 0.73002 -2.43883 -0.05485 3.11216 3.11318 -0.00299 -3.08805 0.07068 0.02592 -3.09853 0.67067 2.69512 -1.38582 2.67944 -1.57928 0.62296 -1.39733 0.62713 2.82937 0.06719 -3.13712 -3.10024 -0.02136 -0.02458 3.13331 3.09939 -0.02590 3.10423 -0.04597 0.02286 -3.12734 -0.00005 -3.13274 3.12529 -0.00740 0.00005 0.00002 -0.00005 0.00006 -0.00002 -0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00005 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00004 0.00012 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00007 -0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00005 0.00004 -0.00003 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00005 -0.00016 0.00014 0.00014 0.00010 -0.00020 0.00006 -0.00001 0.00001 0.00007 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00006 -0.00001 0.00001 0.00016 -0.00005 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00013 0.00004 -0.00003 0.00006 0.00004 -0.00007 0.00061 0.00007 -0.00007 -0.00008 0.00005 -0.00005 0.00008 0.00019 -0.00024 0.00004 0.00010 -0.00005 -0.00005 -0.00001 0.00007 -0.00006 0.00002 -0.00004 -0.00009 0.00009 -0.00002 0.00002 -0.00013 0.00010 0.00003 -0.00002 0.00002 0.00000 0.00047 -0.00031 -0.00015 -0.00002 0.00001 0.00001 0.00012 -0.00006 -0.00006 0.00002 0.00008 0.00003 -0.00005 0.00001 -0.00007 0.00017 0.00003 -0.00013 -0.00031 0.00027 -0.00002 -0.00040 -0.00046 -0.00047 0.00041 0.00040 0.00053 0.00021 0.00019 0.00029 0.00004 -0.00006 -0.00001 0.00040 0.00030 0.00003 0.00004 0.00007 0.00067 0.00051 0.00036 0.00061 0.00069 -0.00066 -0.00088 -0.00073 -0.00095 -0.00076 -0.00098 -0.00034 -0.00024 -0.00012 -0.00002 0.00015 0.00037 -0.00007 0.00014 -0.00030 -0.00028 -0.00019 -0.00030 -0.00029 -0.00020 -0.00033 -0.00031 -0.00022 0.00007 0.00022 -0.00003 0.00012 0.00007 -0.00001 -0.00015 -0.00023 0.00005 0.00009 -0.00013 -0.00008 0.00003 -0.00002 0.00011 0.00006 0.00011 0.00004 -0.00009 0.00004 -0.00009 -0.00008 0.00003 -0.00018 -0.00003 0.00001 -0.00001 -0.00003 -0.00015 0.00004 -0.00004 0.00003 -0.00004 -0.00009 0.00004 0.00000 -0.00006 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00013 0.00000 -0.00006 0.00008 -0.00004 0.00005 0.00010 -0.00005 -0.00014 0.00012 -0.00005 0.00014 -0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00012 0.00012 -0.00015 -0.00010 0.00004 -0.00022 -0.00002 0.00018 0.00002 -0.00003 0.00007 -0.00019 0.00021 -0.00002 -0.00002 -0.00006 0.00008 -0.00002 0.00001 0.00002 -0.00005 0.00005 0.00000 0.00004 -0.00008 0.00004 0.00004 -0.00009 -0.00013 -0.00001 0.00013 0.00006 0.00012 0.00020 -0.00010 -0.00018 -0.00003 0.00000 -0.00113 -0.00097 -0.00094 0.00029 0.00041 0.00023 0.00152 0.00129 0.00134 -0.00131 -0.00121 -0.00139 0.00116 0.00114 -0.00005 0.00000 0.00005 0.00008 0.00010 0.00060 0.00062 0.00057 0.00039 0.00046 0.00057 0.00064 0.00043 0.00050 -0.00016 -0.00015 -0.00023 -0.00022 0.00011 -0.00031 0.00018 -0.00024 0.00059 0.00043 0.00052 0.00065 0.00050 0.00058 0.00050 0.00034 0.00043 0.00017 0.00016 0.00015 0.00014 -0.00006 -0.00012 0.00037 0.00032 -0.00004 0.00002 -0.00002 0.00004 -0.00002 -0.00008 0.00004 -0.00003 0.00019 0.00009 -0.00025 0.00018 0.00005 0.00002 -0.00017 -0.00013 -0.00004 0.00002 0.00006 -0.00005 -0.00015 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00001 0.00010 -0.00006 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00009 0.00014 0.00001 -0.00002 0.00071 0.00002 -0.00021 0.00004 0.00001 0.00009 0.00006 0.00015 -0.00023 0.00008 0.00009 0.00007 0.00007 -0.00016 -0.00003 -0.00002 -0.00020 -0.00006 0.00009 0.00011 -0.00006 0.00009 -0.00031 0.00031 0.00001 -0.00003 -0.00004 0.00008 0.00045 -0.00030 -0.00014 -0.00007 0.00006 0.00001 0.00016 -0.00014 -0.00002 0.00006 -0.00001 -0.00011 -0.00007 0.00014 -0.00002 0.00029 0.00023 -0.00023 -0.00049 0.00023 -0.00002 -0.00153 -0.00143 -0.00141 0.00070 0.00081 0.00075 0.00172 0.00148 0.00163 -0.00127 -0.00127 -0.00140 0.00156 0.00145 -0.00001 0.00004 0.00013 0.00075 0.00061 0.00096 0.00122 0.00125 -0.00027 -0.00043 -0.00016 -0.00032 -0.00033 -0.00048 -0.00050 -0.00039 -0.00035 -0.00024 0.00026 0.00005 0.00011 -0.00010 0.00029 0.00015 0.00032 0.00036 0.00022 0.00039 0.00017 0.00003 0.00020 0.00024 0.00038 0.00012 0.00026 0.00001 -0.00013 0.00022 0.00009 0.00001 0.00012 -0.00015 -0.00004 0.00001 -0.00010 0.00015 0.00004 2.83037 2.79728 2.78346 2.80265 2.67705 2.80694 2.66818 2.80091 2.87196 2.08384 2.68038 2.67235 2.90524 2.08020 2.09374 2.08249 2.09175 2.68854 2.66981 2.06681 2.66946 2.66873 2.06985 2.06878 2.08961 2.08736 2.08039 2.08563 2.09171 2.07999 1.83977 1.87753 1.98440 2.01711 1.85737 1.94635 1.82977 1.92788 1.94114 1.95686 2.06180 2.13592 2.08515 1.78135 1.86715 1.93475 1.99494 1.95016 1.92844 1.79753 1.87084 1.91892 1.99760 1.94516 1.92717 2.07735 2.10598 2.09957 2.09822 2.06823 2.11661 2.13181 2.06122 2.08852 2.09985 2.09443 2.08879 2.09458 2.06402 2.12455 1.92542 1.90820 1.84077 1.93689 1.92574 1.92450 1.93546 1.91902 1.83660 1.92008 1.93379 1.91741 0.36355 -1.73998 2.42184 -0.63511 -2.73560 1.44394 0.07197 2.18736 -1.91123 -0.45899 -2.57206 1.61584 1.80572 -1.36150 1.01157 -1.12306 3.09101 -1.08157 2.12166 1.00775 -1.11962 3.09964 -1.31617 1.79800 2.90535 -0.26366 0.72970 -2.43931 -0.05536 3.11176 3.11283 -0.00323 -3.08779 0.07073 0.02603 -3.09863 0.67096 2.69528 -1.38550 2.67980 -1.57907 0.62334 -1.39716 0.62716 2.82957 0.06743 -3.13674 -3.10011 -0.02110 -0.02458 3.13319 3.09961 -0.02581 3.10424 -0.04585 0.02271 -3.12738 -0.00004 -3.13283 3.12543 -0.00736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000022 0.004461 0.001276 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.341482e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 12 12 13 14 14 14 15 15 15 5 7 5 8 9 14 11 15 6 16 9 10 8 17 18 19 20 11 12 21 13 13 22 23 24 25 26 27 28 29 1.4977 1.4802 1.4731 1.483 1.4166 1.4854 1.412 1.4822 1.5198 1.1027 1.4184 1.4142 1.5375 1.1008 1.108 1.102 1.1069 1.4227 1.4128 1.0937 1.4126 1.4123 1.0953 1.0947 1.1058 1.1046 1.1009 1.1037 1.1069 1.1007 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 9 11 1 1 1 2 2 6 5 5 9 1 1 1 8 8 17 2 2 2 7 7 19 3 3 6 6 6 12 4 4 9 10 10 13 11 11 12 3 3 3 24 24 25 4 4 4 27 27 28 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 8 14 15 2 6 16 6 16 16 9 10 10 8 17 18 17 18 18 7 19 20 19 20 20 6 11 11 12 21 21 9 13 13 13 22 22 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 105.4034 107.5742 113.6992 115.5312 106.4187 111.5297 104.8362 110.4591 111.2143 112.1164 118.1239 122.3922 119.4656 102.0583 106.9761 110.8488 114.3105 111.7379 110.4925 103.0028 107.1946 109.9408 114.4476 111.4528 110.4133 119.0416 120.6463 120.2959 120.2209 118.5033 121.2683 122.1184 118.1161 119.6714 120.3166 119.9984 119.6784 120.0015 118.2674 121.7292 110.315 109.3325 105.4744 110.9795 110.3287 110.2667 110.8772 109.9382 105.2426 110.0403 110.785 109.8604 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 7 5 5 5 8 8 8 5 5 5 14 14 9 9 9 15 15 11 11 11 1 1 2 2 16 16 5 5 10 10 5 5 9 9 1 1 1 17 17 17 18 18 18 3 3 6 6 6 6 21 21 4 4 9 9 10 10 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 5 5 7 7 7 5 5 5 8 8 8 9 9 14 14 14 11 11 15 15 15 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 6 16 8 17 18 1 6 16 7 19 20 6 11 24 25 26 9 13 27 28 29 9 10 9 10 9 10 3 11 3 11 12 21 12 21 2 19 20 2 19 20 2 19 20 4 13 4 13 13 22 13 22 12 23 12 23 11 23 11 20.9179 -99.6115 138.8422 -36.4294 -156.7848 82.6884 4.025 125.2416 -109.5986 -26.2254 -147.2951 92.6611 103.3705 -78.0912 57.9593 -64.3491 177.0945 -62.0127 121.5272 57.6847 -64.2195 177.5244 -75.3953 103.0426 166.4735 -15.0886 41.8273 -139.7348 -3.143 178.3135 178.372 -0.1715 -176.9323 4.0497 1.4854 -177.5327 38.4264 154.4193 -79.4017 153.5208 -90.4863 35.6927 -80.0612 35.9317 162.1107 3.8495 -179.744 -177.6306 -1.224 -1.4085 179.5257 177.5819 -1.4839 177.8591 -2.6338 1.3097 -179.1832 -0.0029 -179.4925 179.0658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:15,14,12,10,13,7,8,6,11,9,5,4,3,1,2/E:(6,7)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:29OOOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s3s6;s6;s4s9;s10;s11s12;s3;s4;s5;s7;s7;s8;s8;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.292196 0.000000 3.306873 4.213888 0.000000 5.590205 6.152635 2.956729 0.000000 1.442616 1.437677 2.840015 5.018537 0.000000 2.437786 2.448368 2.425517 3.749381 1.513300 0.000000 1.447980 2.374747 4.649750 6.599349 2.350899 3.208364 0.000000 2.361142 1.450801 5.142991 6.996352 2.360225 3.277937 1.534803 0.000000 3.200820 3.724349 1.393695 2.502861 2.517985 1.408325 4.266110 4.597266 0.000000 3.375664 2.813664 3.694743 4.164285 2.538198 1.395909 3.624535 3.386573 2.422748 0.000000 4.482529 4.863023 2.428815 1.372722 3.818931 2.441132 5.386526 5.677899 1.411523 2.800510 0.000000 4.593298 4.201947 4.191881 3.603269 3.824654 2.427853 4.875900 4.739644 2.800130 1.401272 2.420498 0.000000 5.051979 5.053786 3.715079 2.308944 4.330285 2.817487 5.635618 5.732351 2.443073 2.425517 1.411018 1.390406 0.000000 3.064721 4.696770 1.455561 3.747760 3.264356 3.165764 4.409284 5.298897 2.386825 4.436311 3.349547 5.008290 4.581207 0.000000 5.812133 6.585644 2.679790 1.450542 5.315148 4.348276 7.025953 7.518956 2.948941 5.113528 2.427968 4.833762 3.654421 3.357908 0.000000 2.057413 2.059745 2.585840 5.150440 1.110125 2.208665 3.193028 3.174991 2.752776 3.395748 4.120460 4.571372 4.867638 3.121457 5.168477 0.000000 2.025892 3.174282 5.312204 7.465021 3.173007 4.201963 1.101551 2.231683 5.142819 4.719684 6.320478 5.962148 6.667023 4.846715 7.763192 3.789913 0.000000 2.069736 3.082570 4.856533 6.374537 2.925310 3.289305 1.101956 2.219903 4.272867 3.445281 5.179351 4.498747 5.268293 4.554846 6.957883 3.904861 1.814080 0.000000 3.177824 2.062233 5.690843 7.131370 3.029819 3.515340 2.224185 1.101083 4.900680 3.166502 5.771043 4.384092 5.553360 5.947194 7.844776 3.966125 3.006222 2.429956 0.000000 3.053791 2.032716 5.920896 7.976060 3.111196 4.241362 2.227866 1.102599 5.526006 4.414361 6.674662 5.778149 6.777101 6.039545 8.406824 3.668160 2.451174 3.065222 1.811121 0.000000 3.516604 2.451953 4.572785 5.252153 2.743215 2.152538 3.370346 2.773707 3.409147 1.089605 3.889620 2.163277 3.409823 5.226660 6.184255 3.689972 4.454868 3.240322 2.296743 3.745116 0.000000 5.432121 4.828645 5.281667 4.458557 4.696185 3.411358 5.487301 5.210295 3.890055 2.159600 3.409274 1.089950 2.149817 6.070968 5.775748 5.503404 6.575681 5.017970 4.638978 6.216690 2.486659 0.000000 6.111040 6.115421 4.583680 2.472254 5.419058 3.906457 6.661288 6.764152 3.421970 3.422025 2.158290 2.169957 1.089133 5.418867 3.911896 5.931134 7.688764 6.215643 6.509151 7.815665 4.321692 2.501588 0.000000 3.772183 5.477942 2.095469 3.389277 4.061123 3.652623 4.964964 5.964646 2.698110 4.735078 3.243312 5.051432 4.439212 1.092438 3.056207 4.095706 5.424193 4.879648 6.492442 6.793173 5.607623 6.070564 5.128431 0.000000 2.112708 4.057622 2.109154 4.483670 2.700195 2.933940 3.409157 4.440467 2.657545 4.171798 3.806328 4.967349 4.831201 1.098205 4.333313 2.754556 3.769766 3.602894 5.144727 5.149397 4.787394 5.978249 5.762791 1.805219 0.000000 3.699998 5.283210 1.996007 4.409026 3.892783 4.033462 5.100053 5.957211 3.247157 5.372486 4.198187 5.985424 5.510774 1.094706 3.680645 3.458750 5.386266 5.396250 6.717662 6.565087 6.128869 7.063657 6.317844 1.812025 1.808864 0.000000 5.507838 6.650003 2.570465 2.083915 5.281279 4.464011 6.743682 7.444775 3.080685 5.359305 2.839309 5.220040 4.130054 2.743815 1.092997 5.154857 7.373536 6.648606 7.846633 8.321769 6.407138 6.199611 4.475985 2.223417 3.761449 3.028545 0.000000 5.567154 6.130714 2.284451 2.108676 4.905514 4.117951 6.854563 7.207445 2.796987 5.014695 2.649125 4.938845 3.929640 3.266059 1.095925 4.570413 7.578471 6.952363 7.611754 8.010743 6.029736 5.926346 4.352524 3.324206 4.229713 3.419171 1.802462 0.000000 6.905288 7.620579 3.761021 1.988542 6.383190 5.361700 8.102700 8.574772 3.982699 6.009846 3.244929 5.552833 4.261663 4.393831 1.096041 6.220740 8.849209 7.996105 8.857300 9.472195 7.089968 6.400360 4.258760 3.997310 5.394619 4.623587 1.812538 1.815153 0.000000 1.1094992 0.4370061 0.3431961 -9.95890 -9.95823 -9.95694 -9.95331 -9.93277 -9.93007 -9.90785 -9.89947 -9.89650 -9.89587 -1.01140 -0.98163 -0.96034 -0.91612 -0.78140 -0.72559 -0.68734 -0.68295 -0.63798 -0.61192 -0.58898 -0.58541 -0.53361 -0.53170 -0.48152 -0.47174 -0.44994 -0.44690 -0.44276 -0.42049 -0.41477 -0.41274 -0.39977 -0.39513 -0.38680 -0.37910 -0.36857 -0.36498 -0.33995 -0.32791 -0.32486 -0.30977 -0.29435 -0.28533 -0.28160 -0.27442 -0.23258 -0.22142 -0.21057 -0.20850 -0.18414 -0.03862 -0.02064 0.03251 0.03905 0.07066 0.07432 0.08836 0.09456 0.09744 0.10362 0.11674 0.13016 0.13623 0.15112 0.15416 0.15916 0.16562 0.17296 0.17651 0.18440 0.19039 0.19679 0.20282 0.21464 0.21657 0.22130 0.22586 0.23779 0.23856 0.25528 0.26167 0.27007 0.27602 0.28656 0.29046 0.30668 0.31590 0.32339 0.32854 0.33698 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 1.13234 0.85938 0.94379 0.89673 1.12663 1.19619 1.11368 0.33453 0.38399 0.28399 1.13234 0.85937 0.94308 0.90704 1.00451 1.29473 1.13677 0.19152 0.42885 0.36182 1.13226 0.85946 0.93514 0.91329 1.35499 0.96872 1.13104 0.46449 0.16712 0.37993 1.13228 0.85939 0.94347 0.88953 1.05256 1.12021 1.28020 0.25400 0.27823 0.44903 1.17453 0.81387 0.76023 0.60543 0.81591 0.85381 0.83165 0.03145 0.15870 0.13636 1.17432 0.81384 0.75675 0.36940 0.90101 0.92006 0.80314 -0.14066 -0.16664 0.19904 1.17439 0.81419 0.75227 0.58918 0.78973 0.90738 0.90874 0.10150 0.15770 0.11747 1.17439 0.81417 0.75174 0.59514 0.85968 0.95586 0.78912 0.13231 0.17467 0.09100 1.17431 0.81385 0.75833 0.32471 0.94020 0.78098 0.85842 0.10496 0.00966 0.21199 1.17431 0.81402 0.74801 0.54692 0.94326 0.90830 0.79117 0.14785 0.03994 0.24107 1.17439 0.81388 0.77341 0.30118 0.78732 0.94487 0.83037 0.01738 -0.05757 0.20278 1.17437 0.81411 0.75337 0.51464 0.91893 0.93446 0.77388 -0.04621 0.14829 0.23890 1.17433 0.81405 0.75150 0.54274 0.94438 0.90003 0.79277 0.09525 0.10539 0.23795 1.17434 0.81420 0.74801 0.69704 0.99218 0.82600 0.83056 0.20978 0.13183 0.12598 1.17433 0.81424 0.75273 0.68213 0.94260 0.75581 0.94821 0.17529 0.07622 0.18811 0.51231 0.22018 0.51531 0.24879 0.51725 0.26146 0.51816 0.26398 0.51649 0.24973 0.51801 0.24031 0.51888 0.25239 0.51360 0.22843 0.52062 0.27588 0.50874 0.19766 0.51735 0.25399 0.52102 0.26354 0.51201 0.23625 0.51731 0.25782 1.3895 -0.9270 2.1210 2.6998 -77.0713 -83.0317 -92.2237 5.1681 6.3350 1.0854 7.0375 1.0772 -8.1148 5.1681 6.3350 1.0854 51.7835 -1.8080 28.3336 -1.2220 -21.5356 19.0542 2.5716 -11.3073 15.3837 1.8748 -2548.0314 -1037.5365 -282.6559 88.6957 49.5378 50.4981 12.1380 -15.2146 -8.6974 -634.5010 -532.7680 -245.5352 -0.9489 -20.6692 8.8210 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,12,10,13,7,8,6,11,9,5,4,3,1,2/E:(6,7)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:29OOOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s3s6;s6;s4s9;s10;s11s12;s3;s4;s5;s7;s7;s8;s8;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379097 0.000000 3.202533 4.256896 0.000000 5.475148 6.201339 2.896784 0.000000 1.497662 1.473075 2.825171 5.000361 0.000000 2.494669 2.458617 2.443215 3.768678 1.519793 0.000000 1.480210 2.364136 4.588355 6.551638 2.368895 3.271745 0.000000 2.346421 1.483003 5.134438 7.194124 2.385052 3.516009 1.537471 0.000000 3.181740 3.759575 1.416603 2.480761 2.520670 1.418367 4.280711 4.762963 0.000000 3.479891 2.818699 3.734675 4.242696 2.571459 1.414170 3.744518 3.824932 2.446419 0.000000 4.464339 4.913942 2.466904 1.412029 3.838475 2.464123 5.409831 5.939718 1.422730 2.831722 0.000000 4.662980 4.228283 4.239628 3.720566 3.860869 2.450934 4.974730 5.202395 2.823185 1.412783 2.446391 0.000000 5.066064 5.096789 3.751283 2.422621 4.356132 2.837625 5.689552 6.114275 2.451367 2.450456 1.412563 1.412264 0.000000 3.353116 5.084860 1.485357 3.283519 3.620476 3.386624 4.706387 5.621145 2.429922 4.608148 3.187826 5.036414 4.456817 0.000000 6.091376 6.690191 3.041131 1.482245 5.463156 4.432124 7.326634 7.807136 3.099876 5.095217 2.448475 4.733847 3.530374 3.652975 0.000000 2.074780 2.135768 2.563278 5.105895 1.102711 2.188071 3.191545 3.067958 2.735387 3.403091 4.124236 4.588050 4.876419 3.506026 5.272316 0.000000 2.086676 3.330429 5.242155 7.313396 3.290083 4.270243 1.100782 2.229128 5.131515 4.814059 6.273985 5.994267 6.635301 5.108461 8.082478 3.934016 0.000000 2.141498 2.799828 4.823680 6.321322 2.817775 3.215669 1.107973 2.203003 4.239964 3.337629 5.140068 4.400171 5.196011 4.905113 7.280009 3.822161 1.814739 0.000000 3.320279 2.092836 6.036372 7.842979 3.262972 4.131632 2.231736 1.102007 5.478959 4.073813 6.518409 5.376156 6.468031 6.553524 8.541883 4.031720 2.831305 2.484416 0.000000 2.770852 2.131730 5.541301 7.882340 2.916326 4.281812 2.198623 1.106919 5.415997 4.782372 6.698193 6.183504 7.016387 5.996303 8.355017 3.252918 2.475345 3.110252 1.814006 0.000000 3.656906 2.422533 4.601710 5.336105 2.770187 2.161539 3.532769 3.301961 3.428885 1.093704 3.924780 2.190017 3.448434 5.458145 6.152019 3.687916 4.615659 3.107819 3.297780 4.308882 0.000000 5.528381 4.860969 5.334911 4.594779 4.745819 3.442675 5.617772 5.751033 3.918497 2.177856 3.436630 1.095320 2.173944 6.100725 5.625907 5.532311 6.631970 4.921434 5.725610 6.782327 2.528256 0.000000 6.118446 6.167713 4.622169 2.612120 5.450128 3.932104 6.713250 7.171141 3.433107 3.452766 2.158355 2.195248 1.094741 5.217387 3.717241 5.946799 7.635255 6.147360 7.472487 8.094377 4.370454 2.530414 0.000000 4.181257 5.848280 2.137640 2.681109 4.415011 3.848448 5.410858 6.412823 2.697718 4.861505 2.938310 4.986261 4.171179 1.105778 3.257920 4.434525 5.834033 5.412012 7.264507 6.900915 5.810836 5.999119 4.743798 0.000000 2.584766 4.642300 2.124313 4.025781 3.259811 3.268633 3.827567 4.919894 2.730719 4.441904 3.649430 5.041171 4.715515 1.104586 4.619909 3.359049 4.115432 4.035222 5.839568 5.304178 5.151583 6.057353 5.553610 1.821395 0.000000 3.942140 5.707690 2.071439 4.006582 4.253197 4.263300 5.354792 6.203457 3.327545 5.568434 4.106005 6.055259 5.443678 1.100901 4.029617 3.887136 5.629176 5.715787 7.209965 6.405348 6.379620 7.134226 6.174269 1.811231 1.809570 0.000000 5.521422 6.211724 2.335513 2.140353 4.920476 4.154116 6.860749 7.300401 2.836622 5.077292 2.730026 5.023118 4.013475 3.048663 1.103671 4.552464 7.562192 6.974020 8.126648 7.728242 6.081384 6.014612 4.446707 2.947573 4.074119 3.236293 0.000000 6.601021 6.821100 3.678681 2.130997 5.750718 4.653546 7.768990 8.066890 3.503717 5.127748 2.765018 4.667450 3.534772 4.558787 1.106868 5.552272 8.615031 7.704482 8.728431 8.634528 6.133345 5.453540 3.621799 4.268376 5.470322 4.960278 1.811214 0.000000 6.939976 7.721900 3.859905 2.065564 6.444789 5.438065 8.198217 8.780831 4.061540 6.095991 3.334750 5.643334 4.344148 4.153121 1.100732 6.237487 8.887667 8.133765 9.536772 9.314770 7.170304 6.486776 4.337907 3.566102 5.168658 4.385900 1.814361 1.806820 0.000000 1.0985359 0.4108438 0.3325385 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6526 LenP2D= 21974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.05D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.276159170692 -727.328544831768 -0.052385661076 -727.443467121303 -0.114922289534 -727.459511381906 -0.016044260604 -727.468406604835 -0.008895222929 -727.469164676444 -0.000758071609 -727.469180484470 -0.000015808026 -727.469184740789 -0.000004256319 -727.469288632843 -0.000103892054 -727.469288768834 -0.000000135991 -727.469289022856 -0.000000254022 -727.469289166428 -0.000000143573 -727.469289175923 -0.000000009494 -727.469289176186 -0.000000000264 -727.469289176229 -0.000000000043 -727.469289176232 -0.000000000003 -727.469289176 16 7.249245511872e+02 -3.806843482294e+03 1.301833155593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.46658818e-01 -3.64716578e-01 8.34479786e-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 29 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006433527 -0.026153393 0.004342149 -0.001659914 0.005366852 -0.021078973 0.002584480 -0.003918337 -0.010214037 -0.006787240 0.000513563 0.001251321 -0.008675903 0.000720576 -0.014638018 0.000277997 -0.002105721 -0.004454921 0.002845579 -0.003340129 0.013826296 0.012411021 0.006469884 -0.004415556 -0.002798465 0.008980681 -0.003272011 0.010406063 0.005289427 0.002262551 0.002066994 0.015618470 0.004955757 0.004019866 0.010578435 0.003453561 0.001312658 0.000977487 0.001196193 0.003219015 -0.010475447 -0.006128351 -0.012640158 0.002653344 -0.003775529 -0.004556293 0.004250967 0.004094561 0.004421378 0.004193114 0.002928355 0.004947067 0.004175322 0.003124056 0.005119335 0.000756058 0.006518583 0.003860896 0.000597914 0.006071552 0.002333585 0.001236053 -0.001907585 0.000620076 0.003761822 0.000465876 -0.003316010 0.000573248 0.000108921 -0.005646366 -0.001660801 0.008936252 0.001703601 -0.001836211 0.002962780 -0.000333027 -0.008320022 0.005359288 -0.002381830 -0.008853516 0.001437326 -0.001877119 -0.003136918 -0.002194578 -0.005043759 -0.006912723 -0.001215820 0.026153393 0.006650949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -727.485975294218 -727.486002565024 -0.000027270806 -727.486001579417 0.000000985606 -727.486002975637 -0.000001396220 -727.486002979278 -0.000000003641 -727.486002988471 -0.000000009194 -727.486002988783 -0.000000000312 -727.486002988827 -0.000000000044 -727.486002988811 0.000000000016 -727.486002989 9 7.240573965154e+02 -3.770122805206e+03 1.284222329574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77739 -18.77614 -18.77501 -18.77422 -9.99734 -9.95898 -9.95836 -9.95624 -9.95515 -9.93491 -9.93262 -9.91430 -9.90691 -9.90607 -9.90323 -0.98496 -0.95967 -0.93947 -0.89833 -0.77671 -0.71688 -0.67791 -0.67622 -0.62882 -0.60872 -0.58815 -0.57387 -0.53097 -0.52362 -0.47153 -0.46050 -0.44906 -0.44034 -0.43633 -0.40900 -0.40681 -0.40373 -0.39347 -0.38411 -0.37733 -0.37452 -0.37038 -0.36482 -0.33999 -0.33039 -0.31968 -0.30331 -0.29599 -0.28342 -0.28037 -0.24457 -0.23058 -0.22254 -0.21217 -0.20599 -0.19843 -0.04459 -0.03422 0.03230 0.03904 0.06050 0.06273 0.08373 0.09563 0.10293 0.10972 0.11712 0.13422 0.13970 0.14127 0.15167 0.15200 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 1.13248 0.85925 0.95355 0.91524 1.10990 1.16867 1.10490 0.33814 0.37506 0.30833 1.13242 0.85931 0.94726 0.92295 0.95122 1.22844 1.22118 0.18383 0.41243 0.42937 1.13232 0.85944 0.93765 0.92112 1.36843 0.96929 1.09130 0.48053 0.19694 0.35496 1.13233 0.85942 0.94092 0.91297 1.06048 1.26214 1.10342 0.27392 0.40186 0.35345 1.17461 0.81384 0.75902 0.63047 0.80922 0.84401 0.81687 0.00632 0.14520 0.13568 1.17436 0.81385 0.75595 0.40944 0.88816 0.91750 0.79916 -0.15182 -0.15889 0.21160 1.17442 0.81419 0.74988 0.60599 0.77784 0.90785 0.90375 0.10501 0.17869 0.10956 1.17444 0.81419 0.75150 0.59947 0.80966 0.95113 0.82225 0.09304 0.19867 0.08803 1.17440 0.81381 0.76236 0.36839 0.93719 0.76646 0.83854 0.07041 0.02474 0.20066 1.17437 0.81401 0.75077 0.56749 0.94069 0.90525 0.77022 0.15751 0.07127 0.22352 1.17443 0.81392 0.76722 0.33610 0.78965 0.91474 0.83403 0.02561 -0.07637 0.19689 1.17440 0.81415 0.75347 0.52599 0.90228 0.93291 0.77403 -0.04297 0.14421 0.23457 1.17438 0.81405 0.75229 0.55687 0.93409 0.89897 0.78406 0.10348 0.09478 0.24120 1.17438 0.81429 0.74717 0.70046 0.98192 0.86122 0.78032 0.19963 0.15244 0.11695 1.17438 0.81432 0.74696 0.69607 0.92150 0.92007 0.78415 0.17487 0.18037 0.11478 0.51474 0.22730 0.51335 0.25306 0.51371 0.26975 0.51370 0.25973 0.51435 0.26790 0.51167 0.22218 0.51558 0.25715 0.51133 0.23742 0.51117 0.24998 0.50951 0.23467 0.51460 0.26036 0.50838 0.23190 0.51290 0.26792 0.51420 0.25879 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 29 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.265531 -0.288405 -0.311992 -0.300912 -0.135239 0.340687 -0.327177 -0.302376 0.043041 -0.375106 0.223798 -0.213039 -0.354188 -0.528773 -0.527462 0.257953 0.233589 0.216539 0.226561 0.217750 0.266153 0.227271 0.251244 0.238853 0.255813 0.225045 0.259723 0.219174 0.227005 0.00000 4.91547783e-01 -6.68185223e-02 4.35409153e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2494 -0.1698 1.1067 1.6777 -73.0833 -82.6170 -91.1717 2.1650 8.5586 0.9876 9.2074 -0.3263 -8.8810 2.1650 8.5586 0.9876 51.5915 4.0428 15.3225 -8.7000 -13.2190 1.2102 1.6481 -9.6745 14.0993 3.1211 -2620.5252 -988.5723 -325.5847 47.9117 116.3301 40.9052 15.0901 12.3291 4.1845 -643.0711 -555.6612 -242.3168 13.9688 -17.2855 -3.5691 0 -727.486003 4.872E-9 2.992E-5 6.8454438,-0.2426302,-6.6028136,1.6096176,6.3631149,0.7342683 C01 [X(C11H14O4)] 0.4915478 -0.0668185 0.4354092 @ -0.000017411 0.000031186 0.000060864 -0.000102505 -0.000001058 0.000036124 0.000064040 0.000011048 0.000014722 -0.000036666 -0.000012250 -0.000076570 0.000007787 0.000017312 -0.000090417 0.000026074 -0.000002221 -0.000004834 0.000012456 -0.000014708 0.000003579 0.000064118 -0.000000079 0.000013397 -0.000084362 -0.000026410 -0.000004569 0.000003021 -0.000014499 -0.000035327 0.000023534 -0.000024992 0.000060758 -0.000010615 0.000019791 -0.000002822 0.000018289 -0.000003522 -0.000006977 -0.000019732 -0.000016492 -0.000008306 -0.000006627 0.000044246 0.000098580 0.000004069 0.000015072 -0.000016390 0.000025252 0.000006587 -0.000002804 0.000011710 -0.000003625 -0.000021877 0.000012641 0.000011695 0.000004763 -0.000016141 0.000005883 0.000015257 0.000005159 0.000002254 0.000008630 -0.000008537 -0.000003552 0.000001938 -0.000006076 -0.000006045 0.000007426 0.000005579 0.000003725 0.000009982 -0.000005107 0.000003231 -0.000002416 0.000014293 0.000007608 -0.000010561 -0.000020383 -0.000021160 -0.000031726 0.000012241 -0.000031303 -0.000026352 0.000023900 0.000002276 0.000005927 196.11529999999993 AuxInfo=1/0/N:15,14,12,10,13,7,8,6,11,9,5,4,3,1,2/E:(6,7)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:29OOOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s3s6;s6;s4s9;s10;s11s12;s3;s4;s5;s7;s7;s8;s8;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000239187 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,12,10,13,7,8,6,11,9,5,4,3,1,2/E:(6,7)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:29OOOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s3s6;s6;s4s9;s10;s11s12;s3;s4;s5;s7;s7;s8;s8;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12330.inp" -scrdir="/scratch/" chk=000239187-Freq.chk nprocshared=4 mem=7GB #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 000239187 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 16 16 16 16 12 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 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 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 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| 0.000102 0.000031 0.055198 0.014037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.322319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.3570880044 178 416 178 56 56 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 29 29 29 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,12,10,13,7,8,6,11,9,5,4,3,1,2/E:(6,7)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:29OOOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s3s6;s6;s4s9;s10;s11s12;s3;s4;s5;s7;s7;s8;s8;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379098 0.000000 3.202533 4.256896 0.000000 5.475148 6.201339 2.896785 0.000000 1.497663 1.473075 2.825171 5.000360 0.000000 2.494669 2.458617 2.443216 3.768678 1.519794 0.000000 1.480210 2.364137 4.588354 6.551637 2.368895 3.271745 0.000000 2.346421 1.483004 5.134437 7.194123 2.385052 3.516009 1.537471 0.000000 3.181741 3.759575 1.416604 2.480760 2.520670 1.418367 4.280711 4.762963 0.000000 3.479891 2.818698 3.734675 4.242696 2.571459 1.414169 3.744517 3.824931 2.446418 0.000000 4.464340 4.913942 2.466905 1.412029 3.838475 2.464123 5.409831 5.939718 1.422730 2.831722 0.000000 4.662980 4.228283 4.239628 3.720566 3.860868 2.450933 4.974730 5.202395 2.823184 1.412784 2.446390 0.000000 5.066064 5.096789 3.751284 2.422621 4.356132 2.837624 5.689552 6.114275 2.451366 2.450457 1.412563 1.412263 0.000000 3.353115 5.084859 1.485356 3.283518 3.620476 3.386624 4.706386 5.621144 2.429922 4.608147 3.187826 5.036413 4.456817 0.000000 6.091377 6.690191 3.041132 1.482245 5.463156 4.432124 7.326634 7.807136 3.099876 5.095217 2.448475 4.733846 3.530373 3.652975 0.000000 2.074781 2.135768 2.563278 5.105895 1.102712 2.188072 3.191546 3.067959 2.735388 3.403091 4.124237 4.588050 4.876419 3.506025 5.272316 0.000000 2.086676 3.330430 5.242155 7.313396 3.290084 4.270243 1.100783 2.229129 5.131515 4.814059 6.273986 5.994268 6.635301 5.108461 8.082479 3.934016 0.000000 2.141498 2.799829 4.823680 6.321322 2.817776 3.215669 1.107973 2.203003 4.239964 3.337629 5.140069 4.400172 5.196011 4.905112 7.280010 3.822162 1.814739 0.000000 3.320279 2.092836 6.036372 7.842978 3.262971 4.131632 2.231735 1.102006 5.478959 4.073812 6.518409 5.376156 6.468031 6.553523 8.541883 4.031720 2.831305 2.484415 0.000000 2.770852 2.131731 5.541301 7.882339 2.916327 4.281812 2.198624 1.106919 5.415997 4.782372 6.698193 6.183504 7.016387 5.996303 8.355017 3.252919 2.475346 3.110252 1.814006 0.000000 3.656906 2.422534 4.601711 5.336105 2.770186 2.161539 3.532769 3.301961 3.428884 1.093704 3.924780 2.190017 3.448434 5.458145 6.152019 3.687917 4.615660 3.107819 3.297780 4.308882 0.000000 5.528381 4.860969 5.334911 4.594779 4.745819 3.442675 5.617772 5.751033 3.918497 2.177857 3.436630 1.095320 2.173943 6.100725 5.625906 5.532312 6.631971 4.921434 5.725610 6.782327 2.528256 0.000000 6.118446 6.167713 4.622169 2.612120 5.450127 3.932104 6.713249 7.171140 3.433106 3.452767 2.158354 2.195247 1.094740 5.217387 3.717240 5.946799 7.635255 6.147360 7.472486 8.094377 4.370454 2.530413 0.000000 4.181258 5.848280 2.137640 2.681108 4.415012 3.848448 5.410859 6.412824 2.697718 4.861505 2.938311 4.986261 4.171179 1.105779 3.257920 4.434526 5.834034 5.412013 7.264507 6.900916 5.810836 5.999119 4.743798 0.000000 2.584765 4.642300 2.124312 4.025780 3.259811 3.268633 3.827567 4.919894 2.730719 4.441903 3.649430 5.041170 4.715514 1.104586 4.619909 3.359049 4.115432 4.035222 5.839567 5.304178 5.151582 6.057352 5.553609 1.821395 0.000000 3.942141 5.707690 2.071438 4.006581 4.253198 4.263300 5.354792 6.203457 3.327546 5.568434 4.106005 6.055259 5.443678 1.100902 4.029617 3.887136 5.629177 5.715788 7.209964 6.405349 6.379620 7.134226 6.174269 1.811231 1.809570 0.000000 5.521422 6.211723 2.335514 2.140353 4.920476 4.154116 6.860749 7.300400 2.836622 5.077292 2.730026 5.023118 4.013475 3.048663 1.103672 4.552464 7.562192 6.974020 8.126647 7.728242 6.081384 6.014612 4.446706 2.947573 4.074118 3.236293 0.000000 6.601021 6.821100 3.678682 2.130998 5.750718 4.653546 7.768990 8.066890 3.503717 5.127748 2.765018 4.667449 3.534772 4.558787 1.106868 5.552272 8.615031 7.704482 8.728431 8.634528 6.133345 5.453540 3.621799 4.268376 5.470322 4.960278 1.811215 0.000000 6.939976 7.721900 3.859906 2.065565 6.444789 5.438065 8.198217 8.780831 4.061540 6.095991 3.334750 5.643333 4.344148 4.153121 1.100733 6.237487 8.887667 8.133766 9.536772 9.314770 7.170304 6.486776 4.337907 3.566102 5.168658 4.385900 1.814362 1.806819 0.000000 C11H14O4 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,12,10,13,7,8,6,11,9,5,4,3,1,2/E:(6,7)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3/rA:29OOOOCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s1s2;s5;s1;s2s7;s3s6;s6;s4s9;s10;s11s12;s3;s4;s5;s7;s7;s8;s8;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0985360 0.4108438 0.3325385 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= 7021 NPrTT= 35868 LenC2= 6526 LenP2D= 21974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.05D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.308116437823 -727.351598602928 -0.043482165104 -727.460494042770 -0.108895439842 -727.477730876793 -0.017236834023 -727.485099899111 -0.007369022318 -727.485884877557 -0.000784978446 -727.485907138031 -0.000022260474 -727.485911889668 -0.000004751637 -727.486012450327 -0.000100560659 -727.486012602088 -0.000000151761 -727.486012734348 -0.000000132260 -727.486012787808 -0.000000053461 -727.486012793090 -0.000000005282 -727.486012793227 -0.000000000137 -727.486012793251 -0.000000000024 -727.486012793253 -0.000000000002 -727.486012793 16 7.240573462065e+02 -3.770122766186e+03 1.284222319182e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782534. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.59D-15 1.11D-09 XBig12= 2.43D+02 8.20D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.59D-15 1.11D-09 XBig12= 6.92D+01 1.71D+00. 87 vectors produced by pass 2 Test12= 7.59D-15 1.11D-09 XBig12= 3.08D-01 6.92D-02. 87 vectors produced by pass 3 Test12= 7.59D-15 1.11D-09 XBig12= 1.39D-04 8.33D-04. 57 vectors produced by pass 4 Test12= 7.59D-15 1.11D-09 XBig12= 1.32D-08 9.18D-06. 4 vectors produced by pass 5 Test12= 7.59D-15 1.11D-09 XBig12= 9.70D-13 8.78D-08. 2 vectors produced by pass 6 Test12= 7.59D-15 1.11D-09 XBig12= 4.94D-16 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 411 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.818 -4.021 138.836 -0.618 -5.849 84.145 269.355 -13.226 260.845 -12.903 -18.579 143.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1552.100S 2018-01-10T16:49:23.000+01:00 -18.77739 -18.77614 -18.77501 -18.77422 -9.99734 -9.95898 -9.95836 -9.95623 -9.95515 -9.93490 -9.93262 -9.91430 -9.90691 -9.90607 -9.90323 -0.98496 -0.95967 -0.93947 -0.89833 -0.77671 -0.71688 -0.67791 -0.67622 -0.62882 -0.60872 -0.58815 -0.57387 -0.53098 -0.52362 -0.47153 -0.46050 -0.44905 -0.44034 -0.43633 -0.40900 -0.40681 -0.40373 -0.39347 -0.38411 -0.37733 -0.37452 -0.37038 -0.36482 -0.33999 -0.33039 -0.31968 -0.30331 -0.29599 -0.28342 -0.28037 -0.24457 -0.23058 -0.22254 -0.21217 -0.20599 -0.19843 -0.04459 -0.03422 0.03231 0.03904 0.06050 0.06273 0.08372 0.09563 0.10293 0.10972 0.11713 0.13422 0.13970 0.14127 0.15167 0.15200 0.15951 0.16212 0.16671 0.17138 0.17408 0.18269 0.18698 0.18834 0.20354 0.21223 0.22675 0.23152 0.23566 0.24445 0.25661 0.25928 0.27028 0.27688 0.28252 0.29706 0.30105 0.31443 0.31974 0.32462 0.33281 0.34343 0.34567 0.35344 0.36097 0.38031 0.39092 0.39236 0.40647 0.41123 0.42056 0.43677 0.44628 0.45229 0.45958 0.48426 0.49661 0.51896 0.52758 0.54356 0.57475 0.59994 0.62011 0.63039 0.66316 0.69416 0.70909 0.77447 0.77908 0.79066 0.81798 0.83135 0.84987 0.87003 0.87364 0.89414 0.90199 0.90543 0.93237 0.95314 0.96410 0.97210 0.98373 1.00021 1.01516 1.04188 1.06338 1.07016 1.08744 1.10976 1.11457 1.12623 1.14821 1.15714 1.16312 1.17668 1.18221 1.21110 1.22729 1.24778 1.27900 1.34971 1.46041 1.66668 1.73687 1.75180 1.82612 22.28683 22.46326 22.52466 22.53617 22.54492 22.56620 22.57881 22.61418 22.66578 22.70277 22.79091 41.51136 41.55297 41.55684 41.57589 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 29 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.265532 -0.288401 -0.312005 -0.300914 -0.135223 0.340648 -0.327185 -0.302341 0.043059 -0.375110 0.223780 -0.213034 -0.354199 -0.528743 -0.527443 0.257942 0.233590 0.216543 0.226557 0.217737 0.266155 0.227275 0.251255 0.238847 0.255808 0.225044 0.259716 0.219172 0.227002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.265532 -0.288401 -0.312005 -0.300914 0.122719 0.340648 0.122948 0.141953 0.043059 -0.108955 0.223780 0.014242 -0.102945 0.190957 0.178446 0.00000 -4.94592355e-01 -6.54796666e-02 -4.32149948e-01 1.65818321e+02 -4.02069002e+00 1.38836210e+02 -6.18158485e-01 -5.84940641e+00 8.41452562e+01 -7.5316 0.0001 0.0008 0.0009 8.6996 13.9129 35.1697 49.3780 77.7794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0464 49.3574 77.7746 82.2333 99.0347 125.6387 151.7376 161.6054 178.8583 208.6171 234.7872 266.1758 276.7746 315.0800 353.5712 414.0743 441.5172 528.8563 564.0074 578.2586 594.3143 611.8818 664.7528 725.7351 757.7529 785.4549 802.5446 832.4475 858.7984 863.9706 905.9284 919.5747 936.9643 948.0155 975.4001 980.1615 991.3118 1048.9988 1063.2573 1111.0316 1113.3578 1119.1668 1147.2780 1154.7243 1159.0449 1166.1607 1169.8497 1196.1062 1233.8433 1241.3941 1257.7750 1319.0618 1323.4272 1328.4126 1368.3022 1415.2065 1425.7439 1447.1502 1456.9278 1459.8240 1463.7923 1469.0947 1474.5084 1476.8099 1485.6129 1589.6580 1595.2007 2973.8513 2976.6927 2987.9913 2997.8437 3056.5476 3075.0517 3080.5659 3090.5472 3104.3394 3119.3181 3122.5443 3137.5858 3161.0010 3173.2758 3.4286 4.5355 4.3028 2.9073 2.6391 3.9218 1.2338 3.2072 1.0880 3.5966 2.8872 3.7965 5.8348 4.9135 4.7428 5.4024 6.0028 5.4719 5.1624 4.1408 5.3086 2.4223 7.7599 5.8875 2.7749 2.7968 2.9440 3.7564 2.9548 4.3082 4.8477 1.4641 4.2444 4.9302 2.8870 1.3213 4.9634 3.6565 2.1367 1.7161 1.2399 1.2423 1.5165 1.3283 1.1352 1.2155 2.5055 1.2837 1.9368 1.5793 2.0676 1.3433 1.3365 1.2483 5.5544 1.4154 1.3338 1.9071 1.8095 1.2461 1.0677 1.0901 1.0988 1.0626 1.0539 7.3688 7.0418 1.0318 1.0294 1.0679 1.0616 1.0876 1.1017 1.1058 1.1010 1.1026 1.1032 1.1036 1.0867 1.0923 1.0978 0.0025 0.0065 0.0153 0.0116 0.0153 0.0365 0.0167 0.0493 0.0205 0.0922 0.0938 0.1585 0.2633 0.2874 0.3493 0.5458 0.6894 0.9017 0.9675 0.8158 1.1047 0.5343 2.0204 1.8270 0.9388 1.0166 1.1172 1.5337 1.2840 1.8947 2.3441 0.7294 2.1954 2.6106 1.6183 0.7479 2.8737 2.3706 1.4232 1.2481 0.9055 0.9168 1.1761 1.0435 0.8985 0.9739 2.0202 1.0821 1.7372 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