Gaussian 09 GINC-KIMIK2028 CBGUSER 000068273 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:19,17,14,15,10,9,11,12,8,7,13,16,6,5,4,18,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s4;s5;s7;s8s9;s6;s6;s6;s11;s12;s13;s14s15;s1s3s16;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-680.inp" -scrdir="/scratch/" chk=000068273.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068273 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 16 16 16 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R31 R32 R33 R34 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 19 4 18 5 19 18 5 7 8 11 12 13 9 20 10 21 10 22 23 14 24 15 25 16 26 17 27 17 28 18 29 30 31 32 33 1.3973 1.3857 1.3622 1.4264 1.2213 1.3775 1.378 1.3949 1.3949 1.395 1.4544 1.3948 1.0855 1.3949 1.0866 1.3948 1.086 1.086 1.3949 1.0861 1.395 1.0874 1.3515 1.088 1.3947 1.0862 1.395 1.086 1.4819 1.0841 1.086 1.0935 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 4 5 1 1 5 2 2 4 11 11 12 4 4 9 5 5 10 7 7 10 8 8 9 6 6 14 6 6 15 6 6 16 11 11 17 12 12 17 13 13 18 14 14 15 1 1 3 2 2 2 31 31 32 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 19 5 7 7 4 8 8 12 13 13 9 20 20 10 21 21 10 22 22 9 23 23 14 24 24 15 25 25 16 26 26 17 27 27 17 28 28 18 29 29 15 30 30 3 16 16 31 32 33 32 33 33 112.7083 117.0243 119.2859 118.189 122.525 121.8103 119.4517 118.738 119.9962 120.0017 120.0021 118.73 121.2976 119.9723 120.0069 120.4012 119.5918 120.0057 119.9999 119.9944 119.9943 120.002 120.0037 120.0018 122.5984 117.388 119.9953 121.063 118.9417 125.2313 115.4567 119.308 120.0099 120.0353 119.9542 119.9989 120.0106 119.9906 120.1641 122.8847 116.938 119.998 120.0065 119.9955 127.5715 106.9577 125.4707 108.2505 110.6001 110.5037 108.6435 108.6694 110.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 18 18 4 4 19 19 5 5 5 1 1 7 7 1 1 5 5 2 2 4 4 12 12 13 13 11 11 13 13 11 11 12 12 4 4 20 20 5 5 21 21 7 7 22 22 6 6 24 24 6 6 25 25 6 6 26 26 11 11 27 27 12 12 28 28 13 13 29 29 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 18 18 5 5 19 19 19 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 5 7 3 16 4 8 31 32 33 2 8 2 8 9 20 9 20 10 21 10 21 14 24 14 24 15 25 15 25 16 26 16 26 10 22 10 22 9 23 9 23 8 23 8 23 17 27 17 27 17 28 17 28 18 29 18 29 15 30 15 30 14 30 14 30 1 3 1 3 -90.0585 90.0022 0.0099 179.997 -90.0078 90.0249 179.6032 60.6854 -61.5038 0.0807 -179.9517 -179.9827 -0.0152 179.9477 0.0114 0.0105 -179.9258 179.9856 0.0367 0.0173 -179.9317 0.0062 178.7238 -179.9868 -1.2692 -0.0019 179.9165 179.9911 -0.0905 -19.999 160.7327 160.008 -19.2602 -0.0078 -179.9935 179.9293 -0.0564 -0.0151 -179.9955 179.9342 -0.0462 0.0103 179.9907 179.996 -0.0236 -0.0052 179.7094 -178.7884 0.9262 -0.0035 179.9996 -179.9237 0.0794 -179.5044 -0.869 -0.2621 178.3732 -0.0003 179.9348 -179.715 0.22 0.0046 -179.9304 -179.9985 0.0665 179.357 -0.6556 0.6424 -179.3702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8527 LenP2D= 27384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.05D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00380 0.00518 0.01055 0.01210 0.01784 0.01911 0.02017 0.02072 0.02091 0.02153 0.02154 0.02156 0.02156 0.02157 0.02158 0.02160 0.02165 0.02170 0.02191 0.02218 0.02293 0.02333 0.02426 0.02673 0.02730 0.03075 0.06079 0.09823 0.10810 0.13254 0.14713 0.15853 0.15978 0.15989 0.15999 0.16000 0.16001 0.16010 0.16017 0.16062 0.16081 0.16127 0.16308 0.19088 0.21379 0.21918 0.22031 0.22064 0.22500 0.22749 0.23341 0.23749 0.24251 0.24853 0.25714 0.26608 0.28099 0.31517 0.34175 0.34243 0.34586 0.34896 0.35116 0.35167 0.35251 0.35263 0.35275 0.35279 0.35282 0.35354 0.35421 0.35460 0.35866 0.37044 0.38958 0.42187 0.42532 0.42828 0.44166 0.45020 0.46086 0.46463 0.46554 0.46677 0.47110 0.47800 0.49795 0.50608 0.52254 0.55437 0.61391 0.88931 RFO step: Lambda=-2.77703766D-07. 1 2 3 0.00155309 0.00000137 0.00000000 0.00000074 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 R29 R30 R31 R32 R33 R34 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 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.69663 2.70697 2.65760 2.79174 2.36294 2.68981 2.66790 2.67393 2.69563 2.69320 2.77278 2.66670 2.06409 2.66569 2.06813 2.67279 2.06872 2.06951 2.65981 2.07016 2.66448 2.07272 2.58852 2.07934 2.67865 2.07018 2.67204 2.06969 2.78225 2.06698 2.07016 2.07990 2.08301 2.09228 2.11344 2.05449 2.04640 2.12974 2.10619 2.17026 2.03771 2.07285 2.06541 2.15090 2.06687 2.09124 2.08696 2.10466 2.10729 2.05255 2.12333 2.09507 2.08624 2.10185 2.09336 2.09027 2.09952 2.10540 2.09438 2.08341 2.11230 2.07817 2.09272 2.22398 2.03101 2.02820 2.10041 2.09171 2.09106 2.09347 2.09363 2.09608 2.09920 2.14978 2.03420 2.08938 2.09600 2.09781 2.16035 1.89316 2.22968 1.82982 1.94266 1.92564 1.92970 1.91714 1.91734 -2.38287 0.80307 0.00816 -3.13325 -0.98663 2.22990 -3.06988 1.12655 -1.00674 0.09303 -3.12490 -3.09227 -0.02701 3.11965 -0.04952 0.02389 3.13791 3.07973 -0.05745 0.00872 -3.12847 0.00001 3.14129 3.14072 -0.00118 0.00014 3.14152 -3.14061 0.00076 -0.00348 3.13653 3.13723 -0.00595 -0.00219 3.13187 -3.11593 0.01814 0.01258 -3.13799 -3.13360 -0.00099 -0.01594 3.13469 3.13325 0.00069 -0.00019 3.14111 -3.14147 -0.00017 -0.00012 -3.14126 -3.14149 0.00055 3.13761 -0.00106 -0.00240 -3.14107 0.00021 3.14140 -3.14108 0.00010 -0.00006 -3.14125 3.14108 -0.00011 -3.13769 0.00409 0.00117 -3.14024 0.00013 -0.00003 -0.00001 -0.00009 0.00017 0.00008 -0.00012 -0.00011 -0.00002 0.00003 0.00002 0.00007 0.00004 0.00002 0.00000 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00008 -0.00006 -0.00001 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00000 -0.00003 0.00007 0.00006 0.00006 -0.00005 0.00003 -0.00003 -0.00008 -0.00005 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00016 0.00005 0.00000 -0.00004 -0.00012 0.00006 0.00005 0.00002 -0.00002 -0.00001 0.00000 0.00006 -0.00006 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00004 -0.00004 -0.00003 -0.00005 0.00008 0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00113 0.00100 0.00032 0.00004 -0.00062 -0.00049 0.00044 0.00044 0.00043 -0.00025 -0.00038 -0.00012 -0.00025 0.00026 0.00029 0.00013 0.00016 0.00004 -0.00002 0.00017 0.00011 0.00004 0.00002 0.00008 0.00007 -0.00004 -0.00001 -0.00009 -0.00005 0.00085 0.00092 0.00090 0.00097 0.00008 0.00001 0.00005 -0.00002 0.00004 -0.00002 0.00010 0.00004 -0.00017 -0.00011 -0.00009 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00011 -0.00001 0.00004 -0.00008 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00004 -0.00005 -0.00035 0.00006 -0.00024 0.00022 -0.00018 -0.00019 -0.00051 0.00024 0.00031 -0.00024 -0.00020 0.00000 0.00009 0.00010 0.00014 0.00012 0.00006 0.00003 -0.00008 0.00001 0.00003 -0.00002 0.00001 0.00003 0.00005 0.00002 -0.00002 -0.00004 0.00006 0.00006 0.00003 -0.00013 0.00003 0.00002 0.00005 0.00008 0.00014 -0.00039 0.00001 0.00006 -0.00011 0.00007 -0.00016 0.00026 -0.00010 -0.00011 0.00019 -0.00008 0.00003 -0.00012 0.00009 0.00000 -0.00017 0.00017 -0.00013 0.00001 0.00013 0.00013 -0.00015 0.00002 0.00007 -0.00020 0.00013 0.00005 -0.00006 0.00002 -0.00010 0.00007 0.00003 0.00005 -0.00014 0.00009 0.00001 -0.00012 0.00010 0.00004 0.00014 -0.00017 -0.00007 0.00000 0.00007 -0.00010 -0.00001 0.00011 0.00004 0.00014 0.00023 0.00005 -0.00007 -0.00037 0.00073 0.00031 -0.00116 -0.00151 0.00087 0.00093 0.00042 0.00026 0.00048 -0.00078 -0.00083 -0.00037 -0.00042 0.00074 0.00072 0.00030 0.00029 0.00036 -0.00002 0.00042 0.00005 -0.00023 -0.00035 -0.00034 -0.00045 0.00013 0.00031 0.00024 0.00042 0.00004 0.00037 -0.00007 0.00027 -0.00018 0.00012 -0.00016 0.00015 -0.00030 0.00008 0.00008 0.00047 0.00018 -0.00021 -0.00013 -0.00051 0.00016 0.00011 0.00027 0.00022 0.00005 -0.00006 -0.00013 -0.00024 0.00108 -0.00048 0.00074 -0.00081 0.00003 -0.00008 0.00008 -0.00004 -0.00013 -0.00002 -0.00002 0.00009 -0.00044 -0.00081 0.00101 0.00064 0.00019 -0.00011 -0.00012 -0.00045 0.00019 0.00034 -0.00028 -0.00028 -0.00005 0.00008 0.00007 0.00017 0.00013 0.00007 0.00003 -0.00013 0.00002 0.00003 -0.00003 0.00002 0.00003 0.00005 0.00000 -0.00002 -0.00004 0.00006 0.00006 0.00003 -0.00011 0.00003 0.00001 0.00005 0.00007 0.00014 -0.00042 -0.00014 0.00011 -0.00011 0.00002 -0.00028 0.00032 -0.00005 -0.00009 0.00018 -0.00009 0.00003 -0.00006 0.00003 -0.00002 -0.00015 0.00017 -0.00012 0.00000 0.00012 0.00013 -0.00015 0.00002 0.00005 -0.00015 0.00010 0.00005 -0.00002 -0.00002 -0.00013 0.00001 0.00011 0.00007 -0.00018 0.00011 0.00000 -0.00013 0.00013 0.00002 0.00019 -0.00020 -0.00008 0.00000 0.00007 -0.00007 -0.00002 0.00009 0.00006 0.00014 0.00020 0.00004 -0.00007 -0.00035 0.00186 0.00131 -0.00084 -0.00148 0.00024 0.00044 0.00086 0.00070 0.00091 -0.00103 -0.00121 -0.00049 -0.00068 0.00100 0.00102 0.00043 0.00045 0.00040 -0.00003 0.00059 0.00016 -0.00020 -0.00032 -0.00026 -0.00038 0.00009 0.00031 0.00015 0.00037 0.00089 0.00130 0.00083 0.00123 -0.00010 0.00013 -0.00011 0.00012 -0.00027 0.00006 0.00018 0.00051 0.00001 -0.00031 -0.00022 -0.00055 0.00015 0.00009 0.00028 0.00022 0.00007 -0.00006 -0.00015 -0.00028 0.00119 -0.00049 0.00079 -0.00089 0.00001 -0.00010 0.00007 -0.00004 -0.00012 -0.00001 0.00002 0.00013 -0.00050 -0.00117 0.00108 0.00041 2.69682 2.70686 2.65748 2.79129 2.36313 2.69015 2.66763 2.67365 2.69559 2.69328 2.77284 2.66687 2.06421 2.66576 2.06816 2.67267 2.06875 2.06953 2.65979 2.07017 2.66451 2.07277 2.58852 2.07932 2.67861 2.07024 2.67210 2.06973 2.78214 2.06701 2.07017 2.07995 2.08308 2.09242 2.11302 2.05434 2.04651 2.12963 2.10621 2.16999 2.03803 2.07280 2.06531 2.15108 2.06679 2.09127 2.08689 2.10469 2.10727 2.05241 2.12350 2.09494 2.08624 2.10198 2.09349 2.09012 2.09954 2.10545 2.09423 2.08350 2.11234 2.07815 2.09270 2.22385 2.03102 2.02831 2.10048 2.09153 2.09118 2.09348 2.09350 2.09621 2.09922 2.14997 2.03400 2.08931 2.09600 2.09788 2.16028 1.89314 2.22977 1.82988 1.94280 1.92584 1.92974 1.91707 1.91699 -2.38101 0.80437 0.00732 -3.13472 -0.98639 2.23034 -3.06902 1.12725 -1.00583 0.09200 -3.12611 -3.09276 -0.02769 3.12065 -0.04851 0.02432 3.13835 3.08013 -0.05749 0.00931 -3.12831 -0.00019 3.14097 3.14046 -0.00157 0.00023 -3.14136 -3.14047 0.00113 -0.00259 3.13782 3.13806 -0.00471 -0.00229 3.13201 -3.11603 0.01826 0.01232 -3.13794 -3.13341 -0.00048 -0.01593 3.13437 3.13303 0.00015 -0.00004 3.14120 -3.14119 0.00004 -0.00005 -3.14132 3.14154 0.00027 3.13880 -0.00155 -0.00162 3.14122 0.00022 3.14129 -3.14102 0.00006 -0.00018 -3.14125 3.14110 0.00002 -3.13819 0.00293 0.00224 -3.13983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000030 0.007426 0.001553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.328582e-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 R31 R32 R33 R34 1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 19 4 18 5 19 18 5 7 8 11 12 13 9 20 10 21 10 22 23 14 24 15 25 16 26 17 27 17 28 18 29 30 31 32 33 1.427 1.4325 1.4063 1.4773 1.2504 1.4234 1.4118 1.415 1.4265 1.4252 1.4673 1.4112 1.0923 1.4106 1.0944 1.4144 1.0947 1.0951 1.4075 1.0955 1.41 1.0968 1.3698 1.1003 1.4175 1.0955 1.414 1.0952 1.4723 1.0938 1.0955 1.1006 1.1023 1.1072 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A53 4 5 1 1 5 2 2 4 11 11 12 4 4 9 5 5 10 7 7 10 8 8 9 6 6 14 6 6 15 6 6 16 11 11 17 12 12 17 13 13 18 14 14 15 1 1 3 2 2 2 31 31 32 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 18 19 5 7 7 4 8 8 12 13 13 9 20 20 10 21 21 10 22 22 9 23 23 14 24 24 15 25 25 16 26 26 17 27 27 17 28 28 18 29 29 15 30 30 3 16 16 31 32 33 32 33 33 121.0911 117.7136 117.2502 122.0249 120.6755 124.3468 116.7522 118.7657 118.3391 123.2378 118.4232 119.8192 119.5737 120.588 120.7389 117.6027 121.6579 120.0384 119.5328 120.4273 119.9408 119.7638 120.2934 120.6305 119.9991 119.3704 121.0256 119.0703 119.9041 127.4244 116.3682 116.2074 120.3448 119.8462 119.809 119.9472 119.9561 120.0967 120.2753 123.1734 116.5511 119.7128 120.0918 120.1955 123.7791 108.4699 127.751 104.8407 111.3061 110.3311 110.5637 109.8442 109.8557 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 18 18 4 4 19 19 5 5 5 1 1 7 7 1 1 5 5 2 2 4 4 12 12 13 13 11 11 13 13 11 11 12 12 4 4 20 20 5 5 21 21 7 7 22 22 6 6 24 24 6 6 25 25 6 6 26 26 11 11 27 27 12 12 28 28 13 13 29 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 18 18 5 5 19 19 19 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 5 7 3 16 4 8 31 32 33 2 8 2 8 9 20 9 20 10 21 10 21 14 24 14 24 15 25 15 25 16 26 16 26 10 22 10 22 9 23 9 23 8 23 8 23 17 27 17 27 17 28 17 28 18 29 18 29 15 30 15 30 14 30 14 30 1 3 1 -136.5282 46.0124 0.4678 -179.5218 -56.5299 127.7638 -175.891 64.5467 -57.682 5.3305 -179.0435 -177.1738 -1.5478 178.7425 -2.8374 1.3686 179.7887 176.4557 -3.2919 0.4994 -179.2482 0.0007 179.9827 179.9502 -0.0679 0.0081 -180.0044 -179.9438 0.0437 -0.1995 179.7099 179.7498 -0.3407 -0.1256 179.4431 -178.5295 1.0392 0.7209 -179.7938 -179.5418 -0.0565 -0.9131 179.6044 179.5221 0.0396 -0.0108 179.9722 -179.9929 -0.0098 -0.0068 -179.9809 180.0058 0.0317 179.7718 -0.0608 -0.1377 180.0297 0.0122 179.9889 -179.9709 0.0058 -0.0034 -179.9801 179.9707 -0.006 -179.7766 0.2344 0.0668 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,17,14,15,10,9,11,12,8,7,13,16,6,5,4,18,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s4;s5;s7;s8s9;s6;s6;s6;s11;s12;s13;s14s15;s1s3s16;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779695 0.000000 2.340054 3.606415 0.000000 1.397318 2.393992 2.689086 0.000000 2.394357 1.362225 3.304828 1.377460 0.000000 4.794530 6.546904 4.329009 6.069186 6.812938 0.000000 2.381272 3.664027 3.295135 1.377982 2.416059 6.784872 0.000000 3.663899 2.381142 4.291975 2.385508 1.394863 8.123098 2.789687 0.000000 3.655354 4.151930 4.284565 2.385822 2.789748 8.099577 1.394822 2.415892 0.000000 4.152010 3.655357 4.705347 2.754735 2.416064 8.693683 2.415988 1.394870 1.394841 0.000000 5.072205 6.749554 5.187878 6.441682 7.141672 1.394933 7.252336 8.514568 8.607578 9.167491 0.000000 5.995122 7.736619 5.151195 7.194912 7.957832 1.395022 7.800881 9.211994 9.076776 9.715635 2.416125 0.000000 3.577646 5.339417 2.874987 4.752152 5.493298 1.454404 5.469686 6.759326 6.740164 7.301846 2.467799 2.467880 0.000000 6.435745 8.077184 6.548301 7.815661 8.514605 2.416059 8.600867 9.893598 9.967910 10.550610 1.394866 2.789835 3.746856 0.000000 7.185675 8.918585 6.519414 8.447330 9.209979 2.416193 9.068282 10.499918 10.375865 11.030332 2.789820 1.395024 3.747024 2.415961 0.000000 2.305230 4.326613 2.405860 3.589157 4.401471 2.491909 4.383632 5.715925 5.702201 6.264516 2.960682 3.712010 1.351480 4.346232 4.889152 0.000000 7.373708 9.068202 7.118646 8.718664 9.455575 2.789930 9.423021 10.805454 10.776971 11.407350 2.415957 2.416251 4.244334 1.394702 1.395038 5.143801 0.000000 1.385726 3.340729 1.221341 2.316832 3.142005 3.835598 3.127654 4.365580 4.355281 4.858764 4.430937 4.902468 2.456653 5.820230 6.186863 1.481885 6.572451 0.000000 3.404294 1.426396 4.780808 3.236215 2.378235 7.048490 4.466979 3.218776 4.965602 4.456576 6.969512 8.340781 6.022870 8.206758 9.399273 4.918154 9.339985 4.234902 0.000000 2.619644 4.544421 3.482687 2.152010 3.399908 6.518413 1.085477 3.875163 2.153270 3.399438 7.004926 7.465471 5.291262 8.299985 8.692253 4.265449 9.062713 3.222608 5.281448 0.000000 4.548957 2.626374 5.060641 3.376060 2.158809 8.834936 3.876297 1.086631 3.397873 2.150208 9.195918 9.925534 7.490848 10.560752 11.201922 6.495075 11.488592 5.188899 3.299045 4.961772 0.000000 4.532207 5.237962 5.046039 3.373245 3.875784 8.791090 2.154025 3.400053 1.086036 2.153985 9.342822 9.696356 7.455098 10.678314 10.989057 6.468489 11.435117 5.169102 6.021880 2.480123 4.293589 0.000000 5.238013 4.532131 5.673447 3.840742 3.400202 9.748069 3.400141 2.154067 2.154059 1.086007 10.246320 10.740960 8.342867 11.631360 12.069473 7.335364 12.475204 5.913448 5.266206 4.296268 2.474508 2.480832 0.000000 4.502167 6.078462 5.054898 5.883815 6.525363 2.181245 6.777173 7.916238 8.125017 8.624720 1.086082 3.417045 2.729236 2.125796 3.874953 2.712987 3.381720 4.122617 6.133084 6.605445 8.573156 8.907814 9.707413 0.000000 6.185438 7.891896 4.957706 7.255152 8.018102 2.166577 7.762279 9.185406 8.963002 9.612337 3.408648 1.087428 2.703338 3.877128 2.144013 4.018671 3.394474 4.960905 8.658831 7.422284 9.902491 9.528554 10.594390 4.332072 0.000000 3.977706 5.506055 2.569711 4.932677 5.598968 2.158519 5.571008 6.752058 6.728921 7.249637 3.395102 2.654448 1.087956 4.558511 4.037421 2.109415 4.813304 2.649607 6.394975 5.439787 7.452012 7.410273 8.237386 3.767371 2.451023 0.000000 6.912119 8.458436 7.311704 8.303028 8.960346 3.400607 9.128128 10.352485 10.498002 11.051495 2.154566 3.876014 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1.417481 1.413983 5.288452 0.000000 1.432468 4.083644 1.250416 2.489869 3.647293 3.867850 3.065521 4.845001 4.429381 5.162946 4.551598 4.935693 2.465256 5.952736 6.255412 1.472302 6.688039 0.000000 2.965757 1.477325 5.198264 3.128209 2.468338 6.749484 4.470201 3.575688 5.156713 4.797140 6.558661 8.116943 5.874556 7.766332 9.123587 4.557286 8.973397 4.229006 0.000000 2.720551 4.666208 2.549368 2.169873 3.448718 6.410018 1.092268 3.917034 2.180160 3.441028 7.126448 7.319254 5.013563 8.500965 8.666838 4.166788 9.195272 2.854205 5.196224 0.000000 4.584865 2.571836 6.009212 3.422586 2.152887 9.342566 3.918956 1.094407 3.448842 2.192737 9.592898 10.536731 8.088310 10.936590 11.776314 6.850227 11.961860 5.747642 3.749984 5.010984 0.000000 4.649610 5.337507 4.717471 3.431931 3.934549 8.863589 2.170884 3.440484 1.094721 2.183392 9.556474 9.760863 7.437996 10.946829 11.129063 6.532253 11.672878 5.130818 6.228155 2.506671 4.361684 0.000000 5.342320 4.574369 6.092876 3.916314 3.444457 10.094935 3.441335 2.173236 2.182305 1.095135 10.594715 11.146725 8.697874 11.994324 12.487822 7.591238 12.879589 6.235441 5.694044 4.349666 2.528744 2.521215 0.000000 4.668579 6.466304 5.238786 6.091124 6.805051 2.190322 6.990024 8.209964 8.361838 8.900565 1.095479 3.446722 2.792362 2.166479 3.924856 2.805905 3.438598 4.242632 5.641185 6.770402 8.856379 9.124578 9.992950 0.000000 6.253651 8.651777 4.914437 7.418291 8.514556 2.180191 7.739005 9.724413 9.058503 9.968500 3.441955 1.096838 2.677147 3.917278 2.175580 4.046440 3.438725 4.931880 8.503178 7.110465 10.579299 9.485172 10.993475 4.354186 0.000000 4.000166 6.493870 2.573343 5.078403 6.213841 2.190394 5.394781 7.383509 6.715210 7.601596 3.499104 2.647905 1.100340 4.652416 4.056457 2.101979 4.880083 2.613497 6.506721 4.837929 8.269829 7.200157 8.630242 3.873655 2.367241 0.000000 7.157145 8.826063 7.510119 8.580734 9.266974 3.452787 9.449435 10.676939 10.832884 11.390368 2.171620 3.915932 4.713855 1.095491 3.440557 5.166557 2.180186 6.636556 7.903746 9.156629 11.281404 11.562709 12.482450 2.489995 5.012768 5.623808 0.000000 8.289145 10.541580 7.301372 9.579616 10.596260 3.457406 10.028281 11.891589 11.391541 12.254628 3.924668 2.174812 4.659134 3.442825 1.095234 5.943191 2.179920 7.109015 10.153541 9.423551 12.689014 11.862181 13.308723 5.020089 2.503704 4.729537 4.347622 0.000000 2.444792 4.545813 3.362263 3.869908 4.667789 2.870861 4.794390 6.054246 6.151818 6.685648 2.871777 4.267681 2.170791 4.241557 5.291395 1.093796 5.284599 2.191745 3.972668 4.678180 6.777196 6.949167 7.779731 2.225567 4.751158 3.105424 4.712623 6.319363 0.000000 8.652157 10.618326 8.339346 10.058986 10.912778 3.945896 10.742461 12.299094 12.147910 12.865510 3.441979 3.438798 5.412186 2.183223 2.181185 6.367511 1.095482 7.777457 9.912207 10.275082 12.993419 12.757236 13.956291 4.339685 4.345036 5.954292 2.511321 2.514175 6.308874 0.000000 3.889332 2.055928 5.997374 4.126296 3.338888 7.146527 5.493859 4.321452 6.130883 5.643318 6.829330 8.502029 6.411905 7.935524 9.416526 5.176256 9.169316 5.018099 1.100638 6.232462 4.270006 7.216637 6.470068 5.893295 8.953190 7.097823 7.979417 10.451171 4.517599 10.052255 0.000000 2.307143 2.140305 4.531818 2.955825 2.813541 5.684232 4.306602 4.131249 5.256617 5.187882 5.483049 7.067668 4.857279 6.711923 8.061583 3.544998 7.911755 3.430674 1.102284 4.831398 4.531046 6.286216 6.184707 4.572883 7.491164 5.561720 6.889043 9.099164 2.885443 8.861775 1.810722 0.000000 3.452133 2.131892 5.789196 3.422221 2.752503 7.407366 4.590714 3.611759 5.143624 4.741344 7.153687 8.801025 6.542005 8.339549 9.792217 5.188186 9.591775 4.825072 1.107187 5.334548 3.745081 6.166917 5.563455 6.184201 9.207812 7.190019 8.413988 10.838826 4.550454 10.514789 1.806825 1.808298 0.000000 1.0185901 0.1350646 0.1220169 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 8435 LenP2D= 26996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.72D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.316976889728 -842.284110389825 0.032866499903 -842.493270102129 -0.209159712304 -842.579210566970 -0.085940464842 -842.630020711658 -0.050810144688 -842.633380035899 -0.003359324241 -842.633650065514 -0.000270029615 -842.633727963509 -0.000077897994 -842.633735971192 -0.000008007683 -842.633792767251 -0.000056796060 -842.633792313197 0.000000454054 -842.633793110992 -0.000000797795 -842.633793150474 -0.000000039482 -842.633793163949 -0.000000013476 -842.633793164433 -0.000000000484 -842.633793164489 -0.000000000055 -842.633793164495 -0.000000000006 -842.633793164 17 8.398062306757e+02 -4.513893526367e+03 1.557361372432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.56914767e-01 -5.70247280e-01 9.41096511e-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 30 31 32 33 8 8 8 6 6 6 6 6 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 0.002430833 -0.007351109 0.009553027 -0.021200864 -0.007862196 -0.031433030 0.020651145 0.021683138 -0.029752036 -0.006202616 0.004199370 0.013618708 0.023230951 -0.003142051 -0.003393648 0.021170692 0.000860487 -0.001230016 0.007525443 0.016102588 0.007402877 0.012887523 -0.001772555 -0.003896265 0.005432093 0.011372632 0.006220441 0.010164045 0.001576822 -0.003353726 -0.008491909 -0.015144784 0.012969416 -0.008978897 0.008569288 -0.009262843 -0.006410491 0.004177448 -0.004314792 0.001131334 -0.008134751 0.006840754 -0.006883586 0.007614580 -0.004773032 0.011333096 0.002340400 -0.002999143 -0.014279140 -0.001428040 0.002363338 -0.052773076 -0.020192462 0.019616229 -0.001158854 -0.013147461 0.008552770 -0.005989654 0.001927005 0.002527800 0.000167824 -0.005465890 -0.003937964 0.002254797 0.005236908 0.002517054 0.006054487 0.001276449 -0.001612095 0.007361866 -0.001126416 -0.000310211 0.004183516 0.003872803 -0.003482492 0.005882121 0.005381698 -0.004816150 -0.001493658 -0.005058576 0.003714260 -0.004640289 0.003669368 -0.002532355 -0.000108110 -0.003224291 0.005664489 -0.006480186 -0.001369521 0.001142165 -0.002714352 -0.001897156 -0.004680930 -0.002719188 -0.000246024 0.009133743 0.008663106 -0.003297698 0.003943655 0.052773076 0.010786055 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.654871153137 -842.655101541293 -0.000230388157 -842.655097723751 0.000003817542 -842.655102743110 -0.000005019358 -842.655185486174 -0.000082743064 -842.655184751679 0.000000734495 -842.655185771771 -0.000001020092 -842.655185800602 -0.000000028831 -842.655185851078 -0.000000050476 -842.655185852552 -0.000000001474 -842.655185852586 -0.000000000034 -842.655185852635 -0.000000000049 -842.655185853 12 8.384784140712e+02 -4.453257970736e+03 1.527775406926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13234 0.85933 0.94359 0.91133 0.98736 1.21030 1.23384 0.19482 0.40136 0.46295 1.13232 0.85942 0.94216 0.90524 1.25651 1.02374 1.14902 0.39084 0.23311 0.39325 1.13253 0.85914 0.97811 0.85270 1.29382 1.04855 1.03349 0.42260 0.24574 0.34738 1.17441 0.81400 0.76868 0.30876 0.73239 0.93912 0.87109 -0.06012 -0.02518 0.17950 1.17443 0.81396 0.76842 0.34533 0.93228 0.78632 0.81860 -0.02866 0.05353 0.17671 1.17437 0.81396 0.75882 0.41238 0.91003 0.89107 0.80150 -0.13290 -0.21676 0.11311 1.17437 0.81408 0.75476 0.52503 0.93429 0.90266 0.78520 0.05871 0.11758 0.23724 1.17438 0.81408 0.75337 0.53944 0.90203 0.92282 0.79388 0.09523 0.08271 0.24490 1.17440 0.81417 0.75334 0.53198 0.90357 0.92111 0.78561 -0.00803 0.13387 0.22418 1.17441 0.81417 0.75534 0.52653 0.93704 0.89264 0.77555 0.13397 -0.00539 0.21537 1.17439 0.81402 0.75328 0.55918 0.93523 0.88986 0.78313 0.11479 0.12660 0.21353 1.17441 0.81402 0.75564 0.55611 0.92136 0.90093 0.77977 0.06135 0.18673 0.22890 1.17446 0.81391 0.76347 0.55041 0.92387 0.91060 0.75062 -0.01667 0.16177 0.20359 1.17442 0.81411 0.75549 0.53030 0.91381 0.90528 0.78552 -0.02789 0.16124 0.22234 1.17441 0.81414 0.75531 0.53155 0.93060 0.89195 0.78386 0.07418 0.07202 0.20472 1.17434 0.81401 0.74983 0.55405 0.89515 0.91127 0.82079 0.04301 0.15305 0.23144 1.17444 0.81415 0.75864 0.53169 0.93985 0.88173 0.77281 0.13274 0.03462 0.18980 1.17465 0.81391 0.80385 0.25315 0.86458 0.82047 0.75330 0.10660 0.07458 0.14887 1.17438 0.81432 0.74831 0.68913 0.89606 0.87039 0.86025 0.16003 0.15310 0.15310 0.51147 0.22351 0.51118 0.23574 0.51531 0.25482 0.51549 0.25456 0.51711 0.25308 0.51488 0.24708 0.50986 0.23222 0.51541 0.25317 0.51533 0.25096 0.51251 0.24377 0.51512 0.24984 0.51400 0.25407 0.51111 0.24040 0.51258 0.27170 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 30 31 32 33 O O O C C C C C 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 -0.337217 -0.285612 -0.214064 0.297338 0.159072 0.474432 -0.303920 -0.322849 -0.234192 -0.219645 -0.364006 -0.379228 -0.236027 -0.234615 -0.232742 -0.346944 -0.230469 0.186045 -0.519066 0.265016 0.253086 0.229868 0.229952 0.229808 0.238045 0.257915 0.231420 0.233714 0.243717 0.235038 0.231927 0.248486 0.215719 0.00000 -1.25438823e+00 -6.17377440e-01 8.54860400e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1883 -1.5692 2.1728 4.1652 -84.6297 -102.5305 -116.4941 1.8421 4.7303 -3.5479 16.5884 -1.3124 -15.2760 1.8421 4.7303 -3.5479 -92.1149 -10.0060 -2.2202 -12.7574 21.8698 1.9794 -10.7164 2.8157 17.3445 20.0911 -8347.7428 -1182.0544 -262.7605 118.8096 5.5756 -10.6343 27.0962 11.8527 29.7507 -1717.5687 -1840.1781 -257.7964 -84.4754 45.9998 -7.8384 0 -842.6551859 7.454E-9 5.861E-5 12.3330531,-0.9757429,-11.3573102,1.3695924,3.5168647,-2.6377727 C01 [X(C16H14O3)] -1.2543882 -0.6173774 0.8548604 @ -0.000162454 -0.000047044 0.000004995 -0.000069125 -0.000047814 0.000044656 0.000043438 0.000137778 -0.000089675 0.000081494 0.000210130 0.000041544 0.000196922 -0.000058521 -0.000014511 0.000041581 -0.000051245 0.000043787 -0.000052267 -0.000176963 -0.000051405 -0.000085121 -0.000011007 -0.000044267 0.000110605 0.000032426 -0.000041975 -0.000080098 0.000031895 0.000068098 -0.000051632 0.000003366 0.000014911 -0.000031105 0.000010646 -0.000000428 0.000002780 0.000040209 -0.000022330 -0.000008477 0.000048738 -0.000019240 -0.000001654 -0.000002917 -0.000008455 0.000022117 -0.000060726 -0.000136181 0.000011281 -0.000025369 0.000017340 -0.000040009 -0.000111969 0.000170540 0.000039414 0.000071668 -0.000081119 -0.000028096 0.000014246 0.000032535 -0.000011695 -0.000011638 0.000004720 -0.000001215 0.000001924 0.000011349 0.000008414 -0.000004913 -0.000018610 0.000010917 0.000005291 -0.000023846 0.000006372 0.000005434 -0.000017405 -0.000003003 0.000004051 0.000023208 0.000009893 -0.000019193 0.000011695 0.000002752 0.000017578 -0.000001172 0.000025358 0.000011241 0.000039900 0.000000732 -0.000008814 -0.000000808 0.000010927 -0.000014723 -0.000005192 0.000000433 0.000006177 0.000010622 0.000000521 0.000000056 0.000036719 240.16939999999988 AuxInfo=1/0/N:19,17,14,15,10,9,11,12,8,7,13,16,6,5,4,18,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s4;s5;s7;s8s9;s6;s6;s6;s11;s12;s13;s14s15;s1s3s16;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000068273 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:19,17,14,15,10,9,11,12,8,7,13,16,6,5,4,18,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s4;s5;s7;s8s9;s6;s6;s6;s11;s12;s13;s14s15;s1s3s16;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8420.inp" -scrdir="/scratch/" chk=000068273-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 000068273 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 16 16 16 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000251 0.000064 0.171081 0.030149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.093625e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1244.3489203150 218 512 218 67 67 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 33 33 33 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,17,14,15,10,9,11,12,8,7,13,16,6,5,4,18,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s4;s5;s7;s8s9;s6;s6;s6;s11;s12;s13;s14s15;s1s3s16;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.874463 0.000000 2.367967 4.758044 0.000000 1.426994 2.502525 2.870422 0.000000 2.433597 1.406342 4.088386 1.423388 0.000000 4.899738 7.169648 4.400485 6.251781 7.225054 0.000000 2.483169 3.776978 2.962224 1.411793 2.463659 6.862226 0.000000 3.728206 2.402385 5.047563 2.442677 1.414982 8.558670 2.824896 0.000000 3.763322 4.242999 4.198584 2.442517 2.839840 8.256700 1.411158 2.445797 0.000000 4.247319 3.708630 5.095422 2.821206 2.456105 9.014217 2.447464 1.410623 1.414382 0.000000 5.258384 7.249221 5.355802 6.680152 7.503167 1.426469 7.464239 8.895058 8.861603 9.500036 0.000000 6.122613 8.441233 5.189488 7.404867 8.435667 1.425178 7.877670 9.724003 9.247515 10.087468 2.448673 0.000000 3.647888 6.085951 2.934872 4.920966 5.972922 1.467290 5.459989 7.252943 6.840444 7.627943 2.546018 2.484907 0.000000 6.654002 8.539943 6.712294 8.078461 8.868421 2.462078 8.863562 10.268598 10.263134 10.899377 1.407513 2.820444 3.825625 0.000000 7.359733 9.575740 6.584476 8.690818 9.673475 2.467923 9.217943 10.997705 10.601523 11.418308 2.829436 1.409985 3.790478 2.448564 0.000000 2.357105 4.813120 2.446515 3.715334 4.712661 2.544036 4.434814 6.034727 5.822754 6.502747 3.083399 3.788168 1.369787 4.487845 5.002747 0.000000 7.591361 9.623616 7.244935 8.990567 9.869707 2.850418 9.660174 11.247257 11.064015 11.790489 2.450761 2.444978 4.316768 1.417481 1.413983 5.288452 0.000000 1.432468 4.083644 1.250416 2.489869 3.647294 3.867850 3.065522 4.845001 4.429381 5.162946 4.551598 4.935693 2.465256 5.952736 6.255412 1.472301 6.688039 0.000000 2.965757 1.477325 5.198264 3.128210 2.468338 6.749484 4.470201 3.575687 5.156713 4.797139 6.558661 8.116944 5.874556 7.766333 9.123587 4.557286 8.973397 4.229006 0.000000 2.720552 4.666208 2.549368 2.169873 3.448718 6.410017 1.092268 3.917034 2.180159 3.441028 7.126448 7.319254 5.013563 8.500966 8.666838 4.166788 9.195272 2.854206 5.196225 0.000000 4.584865 2.571837 6.009212 3.422586 2.152886 9.342566 3.918956 1.094406 3.448842 2.192736 9.592898 10.536731 8.088310 10.936591 11.776314 6.850227 11.961861 5.747642 3.749984 5.010984 0.000000 4.649609 5.337507 4.717471 3.431930 3.934548 8.863588 2.170883 3.440484 1.094720 2.183392 9.556474 9.760863 7.437995 10.946829 11.129063 6.532252 11.672878 5.130818 6.228154 2.506671 4.361683 0.000000 5.342320 4.574369 6.092876 3.916314 3.444457 10.094935 3.441335 2.173237 2.182305 1.095135 10.594715 11.146725 8.697874 11.994324 12.487822 7.591237 12.879589 6.235441 5.694044 4.349666 2.528744 2.521215 0.000000 4.668579 6.466304 5.238786 6.091125 6.805052 2.190322 6.990025 8.209965 8.361839 8.900565 1.095479 3.446722 2.792362 2.166478 3.924855 2.805906 3.438598 4.242632 5.641186 6.770403 8.856379 9.124578 9.992950 0.000000 6.253651 8.651777 4.914437 7.418290 8.514556 2.180191 7.739005 9.724413 9.058503 9.968500 3.441955 1.096838 2.677147 3.917279 2.175580 4.046440 3.438725 4.931880 8.503178 7.110465 10.579299 9.485172 10.993474 4.354186 0.000000 4.000167 6.493871 2.573343 5.078402 6.213842 2.190394 5.394781 7.383510 6.715210 7.601596 3.499104 2.647905 1.100340 4.652417 4.056457 2.101980 4.880083 2.613497 6.506721 4.837929 8.269829 7.200156 8.630242 3.873655 2.367241 0.000000 7.157146 8.826064 7.510119 8.580734 9.266975 3.452788 9.449435 10.676939 10.832885 11.390368 2.171620 3.915933 4.713855 1.095490 3.440557 5.166558 2.180187 6.636556 7.903747 9.156629 11.281404 11.562709 12.482451 2.489995 5.012768 5.623808 0.000000 8.289145 10.541580 7.301372 9.579616 10.596261 3.457407 10.028281 11.891589 11.391541 12.254628 3.924669 2.174812 4.659134 3.442826 1.095234 5.943191 2.179920 7.109015 10.153542 9.423551 12.689014 11.862181 13.308723 5.020089 2.503704 4.729537 4.347623 0.000000 2.444792 4.545813 3.362263 3.869907 4.667789 2.870861 4.794391 6.054246 6.151818 6.685647 2.871777 4.267682 2.170792 4.241557 5.291395 1.093796 5.284600 2.191745 3.972668 4.678181 6.777197 6.949167 7.779731 2.225567 4.751158 3.105425 4.712623 6.319363 0.000000 8.652156 10.618326 8.339345 10.058985 10.912778 3.945895 10.742461 12.299094 12.147909 12.865509 3.441978 3.438798 5.412186 2.183222 2.181184 6.367511 1.095481 7.777456 9.912207 10.275082 12.993419 12.757235 13.956290 4.339684 4.345036 5.954292 2.511321 2.514175 6.308873 0.000000 3.889332 2.055928 5.997375 4.126297 3.338888 7.146527 5.493860 4.321452 6.130884 5.643318 6.829330 8.502030 6.411906 7.935524 9.416527 5.176257 9.169317 5.018099 1.100638 6.232463 4.270006 7.216636 6.470068 5.893296 8.953191 7.097824 7.979418 10.451172 4.517599 10.052256 0.000000 2.307142 2.140305 4.531817 2.955825 2.813541 5.684232 4.306602 4.131249 5.256617 5.187881 5.483048 7.067668 4.857278 6.711923 8.061583 3.544997 7.911755 3.430674 1.102284 4.831398 4.531046 6.286216 6.184707 4.572884 7.491164 5.561720 6.889043 9.099165 2.885442 8.861774 1.810723 0.000000 3.452133 2.131892 5.789196 3.422222 2.752504 7.407366 4.590714 3.611759 5.143625 4.741344 7.153687 8.801026 6.542005 8.339550 9.792217 5.188186 9.591775 4.825072 1.107187 5.334548 3.745082 6.166917 5.563455 6.184201 9.207812 7.190020 8.413989 10.838827 4.550454 10.514789 1.806824 1.808298 0.000000 C16H14O3 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 0 0 0 0 240.16939999999988 AuxInfo=1/0/N:19,17,14,15,10,9,11,12,8,7,13,16,6,5,4,18,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:33OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s1;s2s4;;s4;s5;s7;s8s9;s6;s6;s6;s11;s12;s13;s14s15;s1s3s16;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0185900 0.1350646 0.1220169 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= 10153 NPrTT= 52444 LenC2= 8435 LenP2D= 26996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.72D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 208 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -842.353300557058 -842.436416827200 -0.083116270142 -842.464398030302 -0.027981203103 -842.181157499738 0.283240530564 -842.633443809518 -0.452286309780 -842.648666231994 -0.015222422477 -842.654721533571 -0.006055301576 -842.655079021053 -0.000357487482 -842.655112664280 -0.000033643227 -842.655119217724 -0.000006553445 -842.655191250125 -0.000072032400 -842.655191180529 0.000000069595 -842.655191459229 -0.000000278700 -842.655191494276 -0.000000035046 -842.655191535399 -0.000000041123 -842.655191536651 -0.000000001252 -842.655191536723 -0.000000000072 -842.655191536715 0.000000000008 -842.655191537 18 8.384783178106e+02 -4.453257502551e+03 1.527775072889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185791. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.01D+03 1.73D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.83D+02 3.43D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 8.01D-01 7.40D-02. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 4.02D-04 1.51D-03. 77 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 8.54D-08 2.11D-05. 10 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 5.55D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.13D-15 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 486 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.242 15.009 181.326 -0.563 5.724 90.482 623.858 21.028 379.163 -0.957 18.434 156.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2009.200S Thu Jun 1 15:36:01 2017 -18.81537 -18.77963 -18.76288 -10.03489 -9.96831 -9.96431 -9.93848 -9.93667 -9.93580 -9.92619 -9.92592 -9.92529 -9.92482 -9.92446 -9.92348 -9.90930 -9.90747 -9.90586 -9.90527 -1.01064 -0.95538 -0.93868 -0.79852 -0.77695 -0.74477 -0.69949 -0.69303 -0.68402 -0.67474 -0.62916 -0.60938 -0.57437 -0.56329 -0.54659 -0.52687 -0.50479 -0.48046 -0.46482 -0.45890 -0.43643 -0.42549 -0.42419 -0.41906 -0.40726 -0.39908 -0.39209 -0.39108 -0.38958 -0.38302 -0.37541 -0.35948 -0.35085 -0.34751 -0.33091 -0.32606 -0.32476 -0.31406 -0.31222 -0.28882 -0.28482 -0.27675 -0.24663 -0.24475 -0.23037 -0.22408 -0.21772 -0.19641 -0.11162 -0.05485 -0.04140 -0.03383 -0.02685 0.02556 0.03731 0.07019 0.08103 0.08744 0.09302 0.09727 0.11090 0.11921 0.12042 0.12596 0.13021 0.13806 0.14630 0.15100 0.15698 0.16381 0.17108 0.17648 0.18361 0.18708 0.19249 0.20726 0.21565 0.22361 0.22590 0.23743 0.24861 0.25498 0.25565 0.26504 0.26727 0.27031 0.27323 0.27749 0.28721 0.29996 0.30150 0.30805 0.31586 0.32198 0.32997 0.33923 0.34617 0.34766 0.35134 0.35906 0.36545 0.36752 0.37136 0.37439 0.38067 0.38731 0.39288 0.39560 0.40581 0.40745 0.41499 0.41806 0.42199 0.43017 0.43389 0.44130 0.44424 0.45319 0.46167 0.47577 0.48603 0.49426 0.50345 0.51027 0.52974 0.54741 0.57158 0.59597 0.60069 0.60660 0.61341 0.62227 0.63070 0.64138 0.65223 0.68731 0.68864 0.71069 0.72151 0.73566 0.75731 0.77927 0.79942 0.82347 0.85459 0.86983 0.88101 0.88895 0.90171 0.91224 0.92412 0.93736 0.94522 0.95714 0.96690 0.97564 0.98788 1.00419 1.01259 1.02634 1.07831 1.09166 1.11197 1.12118 1.13507 1.13752 1.16536 1.18087 1.19777 1.21280 1.26742 1.27633 1.29634 1.33436 1.41981 1.46132 1.46918 1.66724 1.73525 1.75848 22.24957 22.29214 22.42401 22.49415 22.52039 22.53002 22.53624 22.57877 22.58171 22.63467 22.64167 22.65749 22.67220 22.73214 22.76176 22.77024 41.52179 41.55031 41.55940 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 30 31 32 33 O O O C C C C C 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 -0.337196 -0.285644 -0.214051 0.297300 0.159168 0.474377 -0.303894 -0.322926 -0.234175 -0.219656 -0.363965 -0.379260 -0.236003 -0.234648 -0.232751 -0.346976 -0.230432 0.186012 -0.518983 0.265017 0.253101 0.229861 0.229947 0.229810 0.238068 0.257909 0.231438 0.233722 0.243746 0.235025 0.231910 0.248456 0.215695 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C C C C C C C C C C C -0.337196 -0.285644 -0.214051 0.297300 0.159168 0.474377 -0.038877 -0.069825 -0.004314 0.010291 -0.134156 -0.141192 0.021906 -0.003210 0.000972 -0.103230 0.004593 0.186012 0.177078 0.00000 1.25541517e+00 6.76641633e-01 8.07299595e-01 3.65242337e+02 1.50090954e+01 1.81326262e+02 -5.63202608e-01 5.72392440e+00 9.04817532e+01 -16.2507 -1.1953 -0.0005 -0.0002 0.0008 2.0206 15.7479 20.5005 29.5939 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3022 16.5274 29.2548 40.9253 54.7220 91.8238 102.8076 125.3871 149.8812 179.3001 190.5145 237.9599 259.5334 277.5636 305.4487 334.1526 402.3901 416.4361 457.4939 473.7739 488.1749 538.6197 550.2658 560.3172 598.5883 615.6554 659.5555 692.7789 696.6710 708.8722 749.8076 762.5185 774.3998 785.3487 845.2562 847.6445 857.0224 884.6813 929.3046 929.9359 937.8812 961.0386 975.2247 981.0159 988.7209 998.3862 1011.9463 1025.5770 1034.9746 1077.5378 1085.0626 1091.8102 1108.7219 1152.6964 1158.1455 1172.7733 1175.2290 1192.1721 1218.6657 1228.9861 1261.3493 1297.8969 1303.7068 1337.2283 1373.6491 1388.1675 1419.6322 1439.6597 1441.9994 1453.5171 1474.6619 1479.9533 1485.6662 1581.8640 1585.7940 1599.3137 1608.6884 1630.7089 1647.7999 2975.4551 3080.5462 3101.3588 3124.5109 3125.7580 3130.7709 3137.9403 3142.6363 3153.7660 3155.6966 3162.9133 3169.0161 3171.0714 3187.9647 2.2581 3.3387 3.3410 4.9992 5.7110 5.5944 3.2588 2.4894 2.8912 4.0093 3.9331 4.8765 7.7685 2.9164 6.7252 4.2686 2.7491 5.7852 3.9289 4.3903 2.8644 5.3436 6.8192 3.8617 6.9935 6.4407 5.4172 4.5911 1.7688 5.4395 3.3316 1.5062 1.9070 5.4902 4.1475 1.2839 1.5863 1.8012 1.4401 4.5500 1.4980 8.4214 1.3204 1.3863 6.1873 1.3033 1.2328 2.2222 2.0390 3.3004 1.6816 2.6118 1.2516 1.3187 1.6265 1.3106 1.0681 1.1309 1.5931 3.3430 1.4886 2.2257 1.4794 1.2748 10.5605 7.0630 1.3903 1.9946 2.0227 1.0656 2.4016 1.0704 2.3080 5.6975 7.3248 6.4648 6.1513 9.0184 6.6075 1.0338 1.0985 1.0899 1.1039 1.0868 1.0868 1.0859 1.0916 1.0965 1.0914 1.0915 1.1015 1.0970 1.0969 0.0002 0.0005 0.0017 0.0049 0.0101 0.0278 0.0203 0.0231 0.0383 0.0759 0.0841 0.1627 0.3083 0.1324 0.3697 0.2808 0.2623 0.5911 0.4845 0.5806 0.4022 0.9134 1.2165 0.7143 1.4764 1.4383 1.3884 1.2982 0.5058 1.6104 1.1036 0.5160 0.6738 1.9951 1.7459 0.5435 0.6865 0.8306 0.7328 2.3183 0.7764 4.5826 0.7399 0.7860 3.5637 0.7654 0.7438 1.3771 1.2869 2.2578 1.1665 1.8344 0.9065 1.0324 1.2854 1.0620 0.8692 0.9470 1.3940 2.9749 1.3954 2.2090 1.4815 1.3431 11.7405 8.0191 1.6508 2.4357 2.4781 1.3264 3.0771 1.3814 3.0015 8.3999 10.8528 9.7425 9.3791 14.1297 10.5705 5.3928 6.1420 6.1764 6.3495 6.2561 6.2762 6.2999 6.3517 6.4255 6.4038 6.4336 6.5177 6.4992 6.5682 2.3413 0.4344 1.9853 0.3098 0.0711 0.2464 0.2976 7.1277 0.3316 3.0748 1.7977 2.3640 7.3097 1.0602 1.4472 3.2274 0.0289 13.9366 5.4551 3.3653 10.0304 2.8139 25.8203 4.3768 3.6312 0.0918 1.9993 13.0344 37.9917 3.5234 12.9029 75.6832 74.2782 17.3696 38.2882 0.4638 1.4632 10.6586 0.0244 134.4255 20.7938 37.8509 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