Gaussian 09 GINC-KIMIK2027 CBGUSER 000062342 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17059999999992 0 1 AuxInfo=1/0/N:6,7,16,17,12,14,13,15,8,10,9,11,2,3,4,5,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:35OCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31528.inp" -scrdir="/scratch/" chk=000062342.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 000062342 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 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 1 1 1 1 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 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 1 1 1 1 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 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 R35 R36 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 6 18 5 7 19 8 10 9 11 20 21 22 23 24 25 12 26 13 27 14 28 15 29 16 30 17 31 16 32 17 33 34 35 1.4324 1.4172 1.4914 1.5317 1.0984 1.5102 1.5246 1.0991 1.3948 1.395 1.3857 1.3857 1.0947 1.096 1.0955 1.0963 1.0951 1.0945 1.3949 1.0869 1.3948 1.086 1.3949 1.0866 1.395 1.0862 1.3948 1.0861 1.3947 1.086 1.395 1.0861 1.395 1.086 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 A57 A58 A59 A60 A61 2 1 1 1 4 4 6 1 1 1 5 5 7 2 2 8 3 3 9 2 2 2 20 20 21 3 3 3 23 23 24 4 4 12 5 5 13 4 4 14 5 5 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 3 4 6 18 6 18 18 5 7 19 7 19 19 8 10 10 9 11 11 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 16 32 32 17 33 33 14 34 34 15 35 35 111.1171 109.9422 108.8215 109.8231 112.6921 109.2547 106.2246 109.2589 109.4479 110.0613 112.0661 107.0716 108.9016 120.001 120.0038 119.9951 119.3309 119.3372 121.3319 111.5995 110.9848 110.2429 108.345 108.7704 106.7425 110.9383 111.4505 111.4944 108.0736 106.4905 108.1891 120.0098 120.7491 119.2409 119.3364 122.0328 118.6262 119.9956 121.5203 118.4791 119.3279 121.2712 119.4008 119.999 120.0031 119.9979 120.0029 120.0123 119.9845 120.0015 120.0158 119.9824 119.9972 120.0068 119.9959 119.9989 120.0032 119.9978 120.0037 120.0032 119.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3 3 3 2 2 2 1 1 6 6 18 18 1 1 1 4 4 4 18 18 18 1 1 7 7 19 19 1 1 1 5 5 5 19 19 19 2 2 10 10 2 2 8 8 3 3 11 11 3 3 9 9 4 4 26 26 5 5 27 27 4 4 28 28 5 5 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 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 17 17 17 17 16 16 16 16 17 17 17 17 4 6 18 5 7 19 8 10 8 10 8 10 20 21 22 20 21 22 20 21 22 9 11 9 11 9 11 23 24 25 23 24 25 23 24 25 12 26 12 26 14 28 14 28 13 27 13 27 15 29 15 29 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 14 34 14 34 15 35 15 35 12 34 12 34 13 35 13 35 -89.729 146.4058 30.5156 148.7448 -88.2038 31.4449 148.4422 -31.5857 -89.9763 89.9959 27.854 -152.1738 -178.9571 60.0848 -57.9685 58.8279 -62.1302 179.8164 -60.7721 178.2698 60.2165 31.5012 -148.5188 -89.9784 90.0016 150.6714 -29.3486 -58.2694 -178.7491 60.2413 63.1015 -57.3782 -178.3879 -178.6286 60.8918 -60.1179 179.99 0.0889 0.0179 -179.8833 -179.9837 -0.8151 -0.0115 179.157 179.9903 0.7838 0.0107 -179.1957 -179.9853 -0.1343 -0.0057 179.8453 -0.016 -179.9715 179.8867 -0.0688 -0.0125 -179.8274 179.2211 -0.5938 0.0033 179.8211 -179.1904 0.6274 0.0025 179.9527 -179.8513 0.0989 0.0077 -179.941 179.9632 0.0146 0.0095 -179.9365 179.8245 -0.1216 -0.0013 179.9473 -179.8192 0.1294 -0.0045 179.9416 -179.9547 -0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8826 LenP2D= 29000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.45D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00289 0.00354 0.00461 0.00801 0.01238 0.01630 0.01792 0.02133 0.02153 0.02155 0.02156 0.02156 0.02157 0.02158 0.02158 0.02159 0.02161 0.02177 0.02185 0.02212 0.02229 0.02264 0.02281 0.05063 0.05226 0.05535 0.05629 0.05680 0.05715 0.05799 0.06032 0.08046 0.08300 0.15082 0.15770 0.15950 0.15984 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16030 0.16076 0.16131 0.16229 0.17105 0.17835 0.19248 0.20331 0.21995 0.21999 0.22021 0.22037 0.23517 0.23712 0.24601 0.24911 0.27828 0.29107 0.29827 0.32146 0.33119 0.33892 0.34079 0.34132 0.34197 0.34226 0.34286 0.34295 0.34778 0.35191 0.35232 0.35256 0.35269 0.35270 0.35274 0.35278 0.35278 0.35320 0.35950 0.37763 0.42178 0.42358 0.42456 0.43026 0.44727 0.46251 0.46446 0.46494 0.46538 0.46917 0.47267 0.48083 0.51128 RFO step: Lambda=-1.70013909D-08. 1 2 3 0.00218073 0.00000152 0.00000000 0.00000060 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A54 A55 A56 A57 A58 A59 A60 A61 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.79199 2.79782 2.89191 2.90662 2.10194 2.88257 2.92448 2.09945 2.67622 2.68027 2.67682 2.67856 2.08643 2.08611 2.08569 2.08606 2.08805 2.08910 2.67267 2.07498 2.67146 2.06717 2.66780 2.07165 2.66970 2.07455 2.67157 2.07118 2.67250 2.07160 2.67515 2.07114 2.67312 2.07126 2.07095 2.07108 2.00582 1.95443 1.83196 1.91460 1.95843 1.89992 1.90317 1.87569 1.92972 1.90147 1.94541 1.90147 1.90923 2.10457 2.10055 2.07753 2.11688 2.08753 2.07823 1.92906 1.92052 1.92234 1.89232 1.90370 1.89527 1.91824 1.92647 1.94531 1.89048 1.89829 1.88378 2.10573 2.08758 2.08987 2.09988 2.07344 2.10972 2.10204 2.07532 2.10560 2.10583 2.08969 2.08762 2.09441 2.09350 2.09526 2.10108 2.08938 2.09273 2.09854 2.09149 2.09315 2.09537 2.09218 2.09561 2.08805 2.09729 2.09783 2.08596 2.09938 2.09782 -1.15501 2.99899 0.95648 2.79072 -1.36568 0.73300 2.47827 -0.69850 -1.74985 1.35657 0.35832 -2.81846 -3.14042 1.05329 -1.03560 1.01619 -1.07329 3.12101 -1.09011 3.10361 1.01472 0.42934 -2.74840 -1.68763 1.41781 2.48706 -0.69068 -1.02970 -3.11382 1.07621 1.05552 -1.02860 -3.12176 -3.12372 1.07534 -1.01782 3.09571 -0.04596 -0.01116 3.13035 -3.10120 0.06279 0.00575 -3.11345 3.10231 -0.05735 -0.00332 3.12020 -3.10115 0.04990 0.00510 -3.12703 0.00763 -3.14051 -3.13388 0.00116 -0.00148 3.13766 -3.12463 0.01451 0.00319 -3.13550 3.12199 -0.01669 -0.00206 -3.13660 3.13008 -0.00446 0.00142 3.13675 -3.13361 0.00172 0.00455 3.14028 -3.13459 0.00114 -0.00680 3.14106 3.13188 -0.00344 -0.00278 -3.13852 3.13174 -0.00399 -0.00006 0.00006 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00024 -0.00003 0.00010 0.00001 0.00002 -0.00013 0.00000 0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00003 0.00006 0.00013 -0.00004 -0.00008 -0.00009 -0.00012 0.00011 -0.00012 0.00006 -0.00001 0.00008 -0.00002 0.00006 -0.00004 0.00001 -0.00002 0.00001 -0.00007 0.00002 -0.00005 0.00004 0.00006 0.00002 0.00002 -0.00001 0.00009 -0.00005 0.00000 -0.00005 0.00004 -0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00028 0.00027 0.00029 0.00130 0.00136 0.00145 0.00005 0.00011 0.00012 0.00018 -0.00008 -0.00002 0.00007 0.00006 0.00006 0.00002 0.00001 0.00001 0.00022 0.00021 0.00021 -0.00026 -0.00027 -0.00034 -0.00035 -0.00047 -0.00048 0.00038 0.00044 0.00045 0.00033 0.00039 0.00040 0.00040 0.00046 0.00047 0.00009 0.00010 0.00002 0.00004 -0.00008 -0.00006 -0.00002 0.00000 0.00004 0.00004 0.00006 0.00006 -0.00004 -0.00009 -0.00005 -0.00010 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00005 0.00004 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00005 0.00004 -0.00004 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 -0.00005 -0.00002 0.00002 0.00003 -0.00005 -0.00006 0.00001 -0.00007 0.00003 0.00005 0.00004 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 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0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 0.00008 0.00001 0.00011 -0.00002 -0.00005 -0.00014 -0.00019 0.00012 -0.00018 0.00008 0.00004 0.00011 0.00002 0.00003 -0.00005 0.00005 -0.00005 0.00000 -0.00007 0.00002 -0.00004 0.00003 0.00004 0.00001 0.00004 -0.00003 0.00012 -0.00007 0.00000 -0.00007 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00048 0.00044 0.00054 0.00189 0.00194 0.00204 -0.00067 -0.00051 -0.00061 -0.00045 -0.00083 -0.00067 0.00020 0.00019 0.00018 0.00010 0.00009 0.00008 0.00027 0.00026 0.00026 -0.00049 -0.00040 -0.00056 -0.00047 -0.00078 -0.00069 0.00051 0.00059 0.00062 0.00040 0.00048 0.00051 0.00058 0.00066 0.00070 0.00015 0.00015 -0.00001 -0.00001 -0.00012 -0.00013 0.00004 0.00003 0.00008 0.00012 -0.00001 0.00003 -0.00009 -0.00011 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00004 2.79179 2.79806 2.89192 2.90670 2.10194 2.88260 2.92435 2.09946 2.67624 2.68027 2.67679 2.67858 2.08643 2.08611 2.08570 2.08608 2.08806 2.08910 2.67266 2.07499 2.67149 2.06716 2.66782 2.07165 2.66970 2.07455 2.67158 2.07118 2.67250 2.07161 2.67515 2.07115 2.67313 2.07126 2.07096 2.07108 2.00588 1.95452 1.83197 1.91471 1.95841 1.89987 1.90303 1.87550 1.92983 1.90129 1.94550 1.90151 1.90934 2.10459 2.10059 2.07749 2.11693 2.08748 2.07823 1.92898 1.92054 1.92230 1.89235 1.90375 1.89529 1.91828 1.92643 1.94543 1.89041 1.89830 1.88371 2.10577 2.08754 2.08987 2.09989 2.07345 2.10971 2.10206 2.07536 2.10555 2.10583 2.08970 2.08762 2.09440 2.09349 2.09527 2.10107 2.08938 2.09273 2.09855 2.09147 2.09316 2.09538 2.09217 2.09562 2.08804 2.09729 2.09784 2.08596 2.09939 2.09782 -1.15453 2.99944 0.95702 2.79260 -1.36374 0.73504 2.47760 -0.69901 -1.75045 1.35612 0.35749 -2.81912 -3.14022 1.05348 -1.03542 1.01629 -1.07319 3.12109 -1.08983 3.10387 1.01497 0.42885 -2.74880 -1.68820 1.41734 2.48628 -0.69137 -1.02919 -3.11323 1.07683 1.05592 -1.02812 -3.12125 -3.12314 1.07601 -1.01712 3.09586 -0.04582 -0.01117 3.13034 -3.10133 0.06265 0.00578 -3.11342 3.10239 -0.05723 -0.00333 3.12023 -3.10124 0.04979 0.00509 -3.12705 0.00761 -3.14052 -3.13390 0.00116 -0.00147 3.13768 -3.12465 0.01449 0.00316 -3.13553 3.12197 -0.01671 -0.00205 -3.13660 3.13011 -0.00444 0.00145 3.13676 -3.13360 0.00171 0.00455 3.14025 -3.13460 0.00111 -0.00680 3.14108 3.13188 -0.00343 -0.00279 -3.13850 3.13175 -0.00396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000007 0.007640 0.002181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.904095e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 6 18 5 7 19 8 10 9 11 20 21 22 23 24 25 12 26 13 27 14 28 15 29 16 30 17 31 16 32 17 33 34 35 1.4775 1.4805 1.5303 1.5381 1.1123 1.5254 1.5476 1.111 1.4162 1.4183 1.4165 1.4174 1.1041 1.1039 1.1037 1.1039 1.105 1.1055 1.4143 1.098 1.4137 1.0939 1.4117 1.0963 1.4127 1.0978 1.4137 1.096 1.4142 1.0962 1.4156 1.096 1.4146 1.0961 1.0959 1.096 -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 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 A54 A55 A56 A57 A58 A59 A60 A61 2 1 1 1 4 4 6 1 1 1 5 5 7 2 2 8 3 3 9 2 2 2 20 20 21 3 3 3 23 23 24 4 4 12 5 5 13 4 4 14 5 5 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 3 4 6 18 6 18 18 5 7 19 7 19 19 8 10 10 9 11 11 20 21 22 21 22 22 23 24 25 24 25 25 12 26 26 13 27 27 14 28 28 15 29 29 16 30 30 17 31 31 16 32 32 17 33 33 14 34 34 15 35 35 114.9249 111.9808 104.9637 109.6984 112.2098 108.8576 109.0435 107.4692 110.5646 108.9462 111.4639 108.9463 109.3906 120.5832 120.3528 119.0339 121.288 119.6066 119.0736 110.5267 110.0376 110.1417 108.4217 109.0741 108.5912 109.9068 110.3785 111.4578 108.3166 108.7642 107.9329 120.6496 119.6094 119.741 120.3145 118.7992 120.8781 120.4381 118.9071 120.6422 120.6553 119.7304 119.6121 120.0007 119.9485 120.0497 120.3827 119.7127 119.9044 120.2377 119.8333 119.9289 120.0561 119.873 120.0697 119.6367 120.1656 120.1966 119.5169 120.2858 120.1965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 3 2 2 2 1 1 6 6 18 18 1 1 1 4 4 4 18 18 18 1 1 7 7 19 19 1 1 1 5 5 5 19 19 19 2 2 10 10 2 2 8 8 3 3 11 11 3 3 9 9 4 4 26 26 5 5 27 27 4 4 28 28 5 5 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 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 17 17 17 17 16 16 16 16 17 17 17 4 6 18 5 7 19 8 10 8 10 8 10 20 21 22 20 21 22 20 21 22 9 11 9 11 9 11 23 24 25 23 24 25 23 24 25 12 26 12 26 14 28 14 28 13 27 13 27 15 29 15 29 16 30 16 30 17 31 17 31 16 32 16 32 17 33 17 33 14 34 14 34 15 35 15 35 12 34 12 34 13 35 13 -66.1772 171.8297 54.8021 159.8963 -78.2477 41.9976 141.9945 -40.0212 -100.2588 77.7255 20.5301 -161.4857 -179.933 60.3491 -59.3356 58.2231 -61.4947 178.8205 -62.4584 177.8238 58.139 24.5995 -157.4717 -96.6944 81.2345 142.4982 -39.573 -58.9973 -178.4085 61.6622 60.4767 -58.9345 -178.8638 -178.9762 61.6126 -58.3168 177.371 -2.6336 -0.6396 179.3559 -177.6858 3.5973 0.3294 -178.3874 177.7493 -3.2859 -0.1903 178.7744 -177.6829 2.8593 0.292 -179.1658 0.4373 -179.9382 -179.5582 0.0664 -0.0849 179.7744 -179.0279 0.8315 0.1827 -179.6506 178.8771 -0.9562 -0.1181 -179.7137 179.3404 -0.2553 0.0816 179.7227 -179.5426 0.0985 0.2605 179.9246 -179.5986 0.0655 -0.3896 179.9695 179.4436 -0.1974 -0.1593 -179.8237 179.4356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 208.17059999999992 AuxInfo=1/0/N:6,7,16,17,12,14,13,15,8,10,9,11,2,3,4,5,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:35OCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.432362 0.000000 1.417213 2.350073 0.000000 2.394439 1.491447 3.115517 0.000000 2.387661 3.603644 1.510161 4.053966 0.000000 2.411085 1.531685 3.603085 2.516553 4.795321 0.000000 2.402445 3.112808 1.524612 4.247246 2.516931 4.020666 0.000000 3.634894 2.500052 4.091602 1.394811 5.115119 3.343902 5.065510 0.000000 2.747686 4.144626 2.500207 4.643242 1.385729 5.024405 3.328917 5.890404 0.000000 2.769559 2.500246 3.543881 1.394996 3.988128 3.344249 4.919672 2.415984 4.300577 0.000000 3.614239 4.625597 2.500234 4.821974 1.385667 5.969831 3.329163 5.656641 2.416043 4.713496 0.000000 4.756987 3.781934 5.160192 2.416078 5.946770 4.569718 6.280275 1.394897 6.691019 2.789862 6.301407 0.000000 4.111664 5.478791 3.781940 5.806942 2.399910 6.359105 4.553119 7.024767 1.394787 5.247123 2.789813 7.667243 0.000000 4.133626 3.782026 4.737698 2.416102 5.010516 4.569906 6.163291 2.789676 5.344920 1.394940 5.470646 2.415998 6.080462 0.000000 4.734922 5.851218 3.782044 5.950965 2.399903 7.129789 4.553360 6.830108 2.789690 5.590684 1.394961 7.329882 2.415950 6.191403 0.000000 4.956449 4.281322 5.429577 2.789875 5.902138 5.072794 6.753195 2.415913 6.458038 2.416174 6.218831 1.394774 7.252593 1.394995 7.040594 0.000000 4.933562 6.208554 4.281262 6.375562 2.771101 7.296020 5.055295 7.438052 2.415775 5.823469 2.416125 7.954011 1.394668 6.469562 1.394979 7.518839 0.000000 2.079712 1.098396 2.413096 2.123991 3.872695 2.119592 2.777565 2.612955 4.664461 3.355472 4.730558 3.986304 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2.176349 6.476278 3.915130 9.071694 1.096246 7.511123 3.438185 8.757099 2.178912 6.868136 5.509351 7.651744 6.160328 6.393880 5.113114 5.798182 6.492770 8.741794 2.518508 5.517478 5.012861 10.109844 0.000000 4.973678 4.733058 5.240875 3.447167 5.566589 5.311844 6.638706 3.916918 6.103823 2.175707 5.888482 3.439498 6.867396 1.096002 6.679337 2.180236 7.136839 5.571063 4.558720 5.547470 4.852165 6.324647 7.371927 7.090251 6.755166 5.014908 6.198342 2.515780 5.832218 4.347376 7.498669 0.000000 5.831951 7.052877 4.720192 7.110690 3.449306 8.168077 5.319273 7.997996 3.922214 6.678604 2.177086 8.461016 3.439069 7.217867 1.096063 8.104587 2.180832 7.423817 4.794176 9.119237 8.057558 8.368093 5.603226 4.840791 6.315748 8.533633 5.015882 6.178894 2.501129 9.289812 4.346732 7.186861 0.000000 6.194236 5.468698 6.314335 3.939080 7.059473 6.183100 7.376901 3.443310 7.902189 3.444667 7.295212 2.180989 8.847679 2.183029 8.311791 1.095902 9.040273 5.931713 5.393246 6.044149 6.087390 7.258487 8.288419 7.735976 7.159110 4.348245 7.987879 4.355643 6.904398 2.513262 9.603542 2.513661 8.706998 0.000000 6.101036 7.519331 5.464524 7.864068 3.939901 8.242436 6.167554 9.034004 3.447319 7.323097 3.443235 9.657340 2.182775 8.071429 2.182112 9.223173 1.095967 8.067352 5.925041 9.304688 7.926244 8.257540 6.054201 6.026564 7.251650 9.606561 4.357585 6.506531 4.346652 10.624955 2.513480 7.932242 2.514979 9.915448 0.000000 0.7927464 0.2600949 0.2345546 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= 202 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8760 LenP2D= 28610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.02D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -694.447452363841 -694.564923747467 -0.117471383627 -694.751853653965 -0.186929906497 -694.751397547694 0.000456106270 -694.758644307514 -0.007246759820 -694.758781526618 -0.000137219104 -694.758802902297 -0.000021375679 -694.758801434245 0.000001468052 -694.758801550986 -0.000000116741 -694.758801739971 -0.000000188985 -694.758801908294 -0.000000168323 -694.758801912098 -0.000000003804 -694.758801912313 -0.000000000215 -694.758801912363 -0.000000000050 -694.758801912384 -0.000000000021 -694.758801912 15 6.922143355424e+02 -3.916180339950e+03 1.379008260323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.24061139e-01 -1.57476350e-01 -4.51883832e-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 34 35 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 1 1 1 1 -0.000751937 -0.007390034 0.027863386 -0.015323664 -0.017841589 0.005629915 0.020113901 0.006439194 -0.018359041 0.001005229 -0.002898959 -0.002182243 -0.022252621 -0.017748208 -0.004336941 0.003274676 -0.000926155 0.006038198 0.005144491 -0.007928210 -0.003217384 -0.005616711 -0.002077251 -0.006174314 0.007908849 -0.002472967 0.017911467 0.004272222 0.006970918 0.011464149 0.005747962 0.008029165 -0.010817759 -0.009471441 0.000794786 -0.007190997 0.004621340 0.000199026 0.009935396 0.001639338 0.006847056 0.005792291 0.005389757 0.007038854 -0.009261074 -0.006801810 0.012184089 -0.001009727 0.010422404 0.008936391 0.002979717 -0.000240607 -0.003191128 -0.008919330 -0.005166572 0.003280931 -0.006309104 -0.005650820 0.000157893 -0.002074664 -0.000728108 0.004124808 0.004735760 0.002995419 -0.005567475 -0.001680546 0.003939219 0.000127288 0.004851873 0.003575531 0.000536542 -0.005381654 -0.006746469 -0.003563529 -0.003462632 -0.000311500 -0.006257035 -0.004108336 -0.006375167 -0.003897089 0.000857004 0.005941443 -0.004523542 0.000437987 -0.004480120 -0.000786960 -0.005915696 -0.005059336 0.001027676 -0.004558452 0.002698156 0.000233575 0.006364755 0.001887586 0.005028776 0.003972714 0.002641309 0.004455211 -0.004622147 -0.003355146 0.006133099 -0.000722715 0.005113195 0.004524854 0.001470145 0.027863386 0.007507053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -694.775030390098 -694.775042274283 -0.000011884185 -694.775042214871 0.000000059413 -694.775042308160 -0.000000093289 -694.775042311647 -0.000000003487 -694.775042312339 -0.000000000692 -694.775042312324 0.000000000015 -694.775042312344 -0.000000000020 -694.775042312 8 6.910409212934e+02 -3.869355378691e+03 1.356319109870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757010 -9.953818 -9.949558 -9.911960 -9.907837 -9.907361 -9.906995 -9.906521 -9.905938 -9.901719 -9.900950 -9.899826 -9.899388 -9.899027 -9.893895 -9.885733 -9.884492 -0.927001 -0.777921 -0.770102 -0.719547 -0.689680 -0.673667 -0.666466 -0.654952 -0.645494 -0.574819 -0.560868 -0.546306 -0.539362 -0.518676 -0.502697 -0.460127 -0.456177 -0.444412 -0.417766 -0.411337 -0.394678 -0.387005 -0.386140 -0.381670 -0.371755 -0.368378 -0.365170 -0.356797 -0.348588 -0.331831 -0.328231 -0.323093 -0.316073 -0.310075 -0.302480 -0.296093 -0.292950 -0.288460 -0.255804 -0.226390 -0.222859 -0.219099 -0.212974 -0.203617 -0.040828 -0.038374 -0.031825 -0.029287 0.069571 0.087033 0.091167 0.097458 0.101405 0.104477 0.109264 0.117887 0.123472 0.131443 0.134696 0.135725 0.144743 0.147217 0.152770 0.154538 0.163220 0.165874 0.172429 0.180867 0.181974 0.188759 0.192584 0.200724 0.211189 0.215507 0.218617 0.225373 0.241621 0.250030 0.253081 0.263340 0.269623 0.273609 0.280375 0.284590 0.289594 0.297554 0.299467 0.308752 0.317662 0.333985 0.342080 0.346545 0.351343 0.353026 0.363311 0.367560 0.367888 0.372844 0.376685 0.384607 0.390270 0.398931 0.404822 0.412214 0.412966 0.417803 0.419523 0.425696 0.430761 0.449568 0.455616 0.458541 0.471379 0.478970 0.485417 0.495387 0.507422 0.523066 0.531849 0.546121 0.558383 0.571763 0.604346 0.616813 0.619384 0.632022 0.633885 0.639570 0.663501 0.668762 0.675555 0.712020 0.728079 0.738910 0.774609 0.794467 0.876889 0.891647 0.907565 0.912698 0.920600 0.925985 0.932360 0.951683 0.986901 1.001535 1.010624 1.019838 1.039878 1.046758 1.057272 1.068459 1.096964 1.107093 1.109827 1.111308 1.137615 1.145772 1.146614 1.172762 1.174825 1.208117 1.236521 1.266220 1.292197 1.317804 1.344691 1.360358 1.397120 1.502825 1.507357 1.786256 22.307788 22.332597 22.522442 22.531903 22.556714 22.563065 22.601196 22.605312 22.638081 22.653489 22.660496 22.670462 22.690318 22.692892 22.779031 22.787652 41.569722 29.117414 15.959204 15.959178 15.954811 15.955963 15.954679 15.954998 15.956229 15.955991 15.954580 15.955948 15.954922 15.956116 15.956202 15.954705 15.956120 15.955805 2.424871 1.491069 1.506550 1.505917 1.642871 1.607777 1.608210 1.576153 1.518909 1.492287 1.498077 1.432936 1.449603 1.514985 1.425207 1.080240 1.047463 1.282365 1.273435 1.296125 1.380417 1.258973 1.236884 1.402409 1.193210 1.200847 1.186562 1.160502 1.056765 1.243349 1.210673 1.248969 1.070383 1.062563 1.341787 1.357554 1.391803 1.467148 2.027075 1.132201 1.302988 1.150403 1.249435 2.099650 1.436504 1.379682 1.399980 1.412768 2.049440 1.240888 1.566811 1.166750 1.263382 1.300564 1.503058 1.145103 1.236312 1.113415 1.132998 1.110881 1.160735 1.211344 1.230746 1.456622 1.357931 1.268903 1.188637 0.954027 1.296485 1.292317 1.373769 1.304889 1.349129 0.970793 1.561555 0.970811 1.379252 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57.382246 57.382544 105.844379 6.910409212934D+02 PT3254.400S 2017-05-29T09:20:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 H H H H -0.286094 -0.152611 -0.141540 0.481970 0.488207 -0.720868 -0.713522 -0.460845 -0.409143 -0.378534 -0.451310 -0.227730 -0.233429 -0.229522 -0.233529 -0.249679 -0.249727 0.193493 0.208254 0.221580 0.234723 0.229447 0.237680 0.227810 0.213153 0.238099 0.270389 0.273544 0.238804 0.228882 0.229258 0.231329 0.228998 0.231772 0.230691 0.00000 -9.90736 -9.90699 -9.90652 -9.90594 -9.90172 -9.90095 -9.89983 -9.89939 -9.89903 -9.89389 -9.88573 -9.88449 -0.92700 -0.77792 -0.77010 -0.71955 -0.68968 -0.67367 -0.66647 -0.65495 -0.64549 -0.57482 -0.56087 -0.54631 -0.53936 -0.51868 -0.50270 -0.46013 -0.45618 -0.44441 -0.41777 -0.41134 -0.39468 -0.38701 -0.38614 -0.38167 -0.37176 -0.36838 -0.36517 -0.35680 -0.34859 -0.33183 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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 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13240 0.85935 0.93992 0.94307 0.99114 1.31180 1.10410 0.24033 0.45090 0.34071 1.17445 0.81395 0.73959 0.61097 0.71315 0.90041 0.93257 0.02848 0.09533 0.12059 1.17443 0.81397 0.74014 0.62313 0.87465 0.89628 0.77950 0.05506 0.08960 0.04873 1.17441 0.81397 0.75688 0.39565 0.85196 0.89695 0.83275 -0.00158 -0.15069 -0.00972 1.17441 0.81393 0.75748 0.41355 0.85795 0.83062 0.89275 -0.07336 0.02713 -0.12888 1.17424 0.81426 0.72761 0.69132 0.92283 0.91957 0.86968 0.21902 0.22422 0.15187 1.17426 0.81428 0.72761 0.68568 0.92073 0.88447 0.90274 0.21925 0.16745 0.20941 1.17439 0.81406 0.75068 0.55628 0.85622 0.91819 0.83739 0.14223 0.19255 0.19922 1.17439 0.81403 0.75193 0.55959 0.87447 0.84220 0.89514 0.09865 0.23515 0.15623 1.17438 0.81403 0.75194 0.55245 0.87502 0.90238 0.83562 0.19208 0.02844 0.23503 1.17438 0.81406 0.75021 0.55037 0.88005 0.83569 0.89899 0.13952 0.15831 0.21937 1.17442 0.81416 0.75568 0.51940 0.86329 0.90080 0.83842 0.18406 -0.02388 0.19146 1.17442 0.81414 0.75489 0.52171 0.87354 0.82670 0.90180 0.07970 0.11582 0.15934 1.17442 0.81414 0.75516 0.52925 0.84963 0.92384 0.82948 0.07295 0.13530 0.14985 1.17442 0.81415 0.75527 0.51774 0.87236 0.83914 0.89151 0.08373 0.20578 0.07403 1.17442 0.81417 0.75528 0.53645 0.85675 0.91764 0.82694 0.13273 0.10484 0.12364 1.17442 0.81418 0.75488 0.53148 0.88655 0.83363 0.88239 0.17322 0.15589 0.03767 0.51793 0.29709 0.51468 0.27357 0.50919 0.27270 0.50894 0.25769 0.50941 0.25998 0.50805 0.25607 0.50906 0.26304 0.51171 0.27899 0.51594 0.25358 0.51268 0.21502 0.51228 0.22395 0.51640 0.25373 0.51619 0.25868 0.51639 0.26097 0.51601 0.25691 0.51649 0.26044 0.51590 0.25602 0.51620 0.25825 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 34 35 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 H H H H -0.313710 -0.129500 -0.095493 0.439428 0.434409 -0.714624 -0.705884 -0.441211 -0.401770 -0.361366 -0.420944 -0.217824 -0.222054 -0.234025 -0.228136 -0.242872 -0.244305 0.184984 0.211748 0.218111 0.233366 0.230616 0.235881 0.227904 0.209298 0.230474 0.272297 0.263773 0.229873 0.225135 0.222643 0.227079 0.223075 0.228078 0.225544 0.00000 -3.83977157e-01 -3.03911522e-02 -4.52276524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9760 -0.0772 -1.1496 1.5100 -96.6025 -96.1599 -97.3434 3.1086 4.2541 0.2970 0.0994 0.5420 -0.6414 3.1086 4.2541 0.2970 4.0356 34.1368 5.9767 -15.4456 35.7278 -8.2889 8.3258 8.0535 -0.6383 -6.6250 -4672.1910 -1242.8542 -744.9125 67.8235 105.0826 -46.2345 47.6827 -73.8389 37.1940 -930.0744 -872.0943 -335.7236 -15.3668 -41.9240 4.5299 0 -694.7750423 4.789E-9 1.722E-5 0.0739221,0.4029795,-0.4769015,2.3111315,3.1627925,0.2208263 C01 [X(C16H18O1)] -0.3839772 -0.0303912 -0.4522765 @ -0.000080053 -0.000014182 0.000054436 0.000083347 0.000012266 -0.000002172 0.000047169 -0.000006100 -0.000092819 -0.000000824 -0.000006577 0.000008822 0.000000195 -0.000001620 0.000013567 -0.000007812 -0.000011515 0.000018411 -0.000017881 0.000021667 0.000025305 -0.000004051 0.000013827 -0.000002924 -0.000009063 -0.000001888 -0.000008996 -0.000000219 -0.000008760 -0.000001921 -0.000002740 0.000001659 -0.000003010 0.000000875 -0.000005797 -0.000003825 0.000004675 0.000003054 0.000002588 -0.000002655 0.000003781 -0.000002468 0.000000074 0.000002145 -0.000002017 -0.000001101 0.000004186 0.000002322 0.000000458 -0.000002349 -0.000001576 -0.000013925 -0.000004756 -0.000000419 -0.000009122 0.000004456 0.000010300 -0.000000743 0.000003689 -0.000003121 0.000000698 0.000001998 0.000000107 0.000005506 0.000000311 0.000000656 0.000001972 -0.000004571 0.000001401 0.000003666 -0.000003977 -0.000002271 -0.000001551 -0.000003471 -0.000002070 -0.000000938 -0.000004823 0.000001248 0.000002640 0.000000499 0.000002412 0.000001160 0.000004535 -0.000001592 -0.000000380 -0.000001006 -0.000003239 -0.000001545 -0.000002016 -0.000000740 0.000000924 0.000000714 -0.000000309 0.000001378 0.000001310 0.000000950 -0.000000336 0.000000108 -0.000004056 -0.000000976 0.000000609 -0.000001150 0.000001175 0.000002597 -0.000001830 208.17059999999992 AuxInfo=1/0/N:6,7,16,17,12,14,13,15,8,10,9,11,2,3,4,5,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:35OCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000062342 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:6,7,16,17,12,14,13,15,8,10,9,11,2,3,4,5,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:35OCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22522.inp" -scrdir="/scratch/" chk=000062342-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 000062342 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 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 1 1 1 1 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 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 1 1 1 1 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 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| 0.000222 0.000069 0.077650 0.029266 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.675481e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1127.2203136706 206 480 206 61 61 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 35 35 35 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 0 0 208.17059999999992 AuxInfo=1/0/N:6,7,16,17,12,14,13,15,8,10,9,11,2,3,4,5,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:35OCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.477457 0.000000 1.480542 2.493709 0.000000 2.493462 1.530331 3.070615 0.000000 2.423785 3.759394 1.525390 4.227210 0.000000 2.392119 1.538117 3.768723 2.547000 4.795218 0.000000 2.489301 3.179512 1.547566 4.031212 2.539561 4.390934 0.000000 3.722577 2.559858 4.042067 1.416197 5.327702 3.486318 4.691449 0.000000 2.769604 4.237691 2.564690 4.919574 1.416512 4.866876 3.455406 6.189302 0.000000 2.940592 2.558756 3.455523 1.418339 4.160952 3.284035 4.767494 2.442744 4.727816 0.000000 3.722624 4.910833 2.544074 5.089970 1.417435 6.085109 3.293479 6.017342 2.442734 4.883032 0.000000 4.887487 3.862731 5.076227 2.459280 6.194923 4.691513 5.849128 1.414317 7.110118 2.825684 6.674144 0.000000 4.168083 5.623899 3.861004 6.199284 2.454889 6.186402 4.660951 7.473576 1.413676 5.816538 2.818899 8.288096 0.000000 4.316098 3.858402 4.615743 2.456315 5.217565 4.541713 5.904238 2.820943 5.874794 1.411741 5.664050 2.445805 6.824066 0.000000 4.855833 6.148562 3.849257 6.337024 2.459060 7.185811 4.542993 7.333014 2.826181 5.945686 1.412743 7.918559 2.443814 6.645767 0.000000 5.129356 4.372857 5.318830 2.843179 6.150911 5.126564 6.378708 2.449174 6.978291 2.451503 6.520334 1.413735 8.005528 1.415631 7.611403 0.000000 5.038700 6.452216 4.368613 6.819152 2.843936 7.233635 5.111768 7.980955 2.453746 6.357568 2.449203 8.653767 1.414229 7.175872 1.414555 8.295923 0.000000 2.127896 1.112297 2.722247 2.163208 4.177168 2.172430 2.845927 2.646677 4.803618 3.441420 5.248307 4.052844 6.214444 4.608245 6.565218 4.856078 6.979718 0.000000 2.119996 2.622504 1.110981 2.621591 2.159065 4.080176 2.184238 3.384667 3.385459 2.950682 2.704793 4.234514 4.564239 3.888635 4.086792 4.449172 4.849866 2.839656 0.000000 3.373325 2.185352 4.638500 2.793232 5.782423 1.104091 5.156747 3.330123 5.947530 3.660029 7.015158 4.455493 7.273212 4.707422 8.170740 5.041748 8.287692 2.530817 4.785373 0.000000 2.632182 2.178995 4.071872 2.811505 4.817678 1.103924 4.978446 3.941768 4.692419 3.048085 6.097313 4.946315 5.890074 4.266820 7.062513 5.082227 6.978385 3.091199 4.373481 1.791085 0.000000 2.625044 2.180157 3.981926 3.499960 4.929502 1.103699 4.326371 4.408819 4.825234 4.266129 6.298002 5.693355 6.123011 5.581884 7.341198 6.190169 7.270953 2.496478 4.537435 1.798225 1.792674 0.000000 2.736301 3.602857 2.185615 4.725242 2.792623 4.511104 1.103897 5.510135 3.281934 5.433878 3.704150 6.746060 4.424648 6.678198 4.746997 7.258469 5.050212 3.308754 3.099229 5.354955 5.077528 4.183934 0.000000 3.446616 4.152674 2.192436 4.777177 2.788045 5.451251 1.104951 5.302431 3.876670 5.415560 3.049937 6.318055 4.870144 6.406699 4.242157 6.814274 5.025456 3.795333 2.536615 6.190132 6.005191 5.429450 1.790576 0.000000 2.781569 2.929365 2.206538 3.781235 3.506465 4.144261 1.105505 4.172824 4.411469 4.794899 4.265126 5.400786 5.689275 5.889685 5.577002 6.152859 6.185237 2.241263 2.531888 4.713940 4.925011 4.110155 1.796065 1.787535 0.000000 4.038718 2.761752 4.323303 2.178971 5.754710 3.633327 4.613711 1.098031 6.639354 3.438569 6.486338 2.178704 7.984972 3.918950 7.859032 3.442304 8.527235 2.403694 3.782367 3.336591 4.341672 4.384732 5.395136 5.229043 3.869146 0.000000 2.391416 3.798870 2.758092 4.703183 2.167038 4.126221 3.581658 6.030819 1.093899 4.625987 3.428845 7.059920 2.186866 5.898982 3.919908 7.007021 3.449402 4.414420 3.688818 5.229256 3.922443 3.954358 3.243007 4.259823 4.380031 6.426273 0.000000 2.634923 2.746309 3.274710 2.171801 3.643301 3.275335 4.729134 3.431640 3.945377 1.096269 4.461517 3.921756 4.944235 2.184586 5.367904 3.448561 5.580657 3.778277 3.046998 3.901098 2.781077 4.118436 5.235337 5.409721 4.969523 4.337878 3.814653 0.000000 4.100675 5.051649 2.741527 5.032516 2.181208 6.393416 3.313438 5.732081 3.438771 4.920865 1.097806 6.277631 3.916646 5.538058 2.175709 6.192514 3.441225 5.252129 2.522690 7.218684 6.515532 6.698271 3.978037 2.838564 4.129096 6.160589 4.335400 4.732320 0.000000 5.836804 4.737616 5.948860 3.449806 7.127654 5.536281 6.550336 2.179281 8.108791 3.921693 7.538185 1.096021 9.299048 3.440640 8.806931 2.179843 9.618220 4.740171 5.076567 5.162100 5.886252 6.496567 7.479580 6.946718 5.983804 2.506189 8.070883 5.017718 7.039185 0.000000 4.795332 6.228118 4.738992 6.894248 3.445286 6.556119 5.498860 8.229028 2.176349 6.476278 3.915130 9.071694 1.096246 7.511123 3.438185 8.757100 2.178912 6.868137 5.509352 7.651744 6.160327 6.393880 5.113114 5.798183 6.492771 8.741795 2.518508 5.517479 5.012861 10.109844 0.000000 4.973678 4.733057 5.240875 3.447167 5.566589 5.311844 6.638706 3.916918 6.103823 2.175706 5.888482 3.439498 6.867396 1.096002 6.679336 2.180236 7.136838 5.571063 4.558720 5.547470 4.852164 6.324646 7.371927 7.090250 6.755165 5.014908 6.198341 2.515779 5.832218 4.347376 7.498669 0.000000 5.831951 7.052877 4.720191 7.110690 3.449306 8.168076 5.319273 7.997996 3.922214 6.678604 2.177086 8.461016 3.439069 7.217867 1.096063 8.104587 2.180831 7.423818 4.794176 9.119237 8.057557 8.368093 5.603226 4.840791 6.315748 8.533633 5.015881 6.178894 2.501129 9.289813 4.346732 7.186861 0.000000 6.194236 5.468697 6.314336 3.939080 7.059474 6.183101 7.376901 3.443310 7.902190 3.444667 7.295213 2.180989 8.847679 2.183029 8.311791 1.095902 9.040273 5.931713 5.393246 6.044149 6.087390 7.258488 8.288420 7.735976 7.159110 4.348245 7.987879 4.355643 6.904399 2.513261 9.603543 2.513662 8.706998 0.000000 6.101036 7.519331 5.464524 7.864068 3.939901 8.242436 6.167554 9.034003 3.447319 7.323097 3.443234 9.657340 2.182774 8.071428 2.182112 9.223173 1.095967 8.067353 5.925042 9.304688 7.926243 8.257539 6.054201 6.026564 7.251650 9.606561 4.357585 6.506531 4.346651 10.624955 2.513481 7.932241 2.514978 9.915448 0.000000 C16H18O 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 0 0 208.17059999999992 AuxInfo=1/0/N:6,7,16,17,12,14,13,15,8,10,9,11,2,3,4,5,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3/rA:35OCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s2;s3;s4;s5;s4;s5;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7927464 0.2600949 0.2345546 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= 9591 NPrTT= 48616 LenC2= 8760 LenP2D= 28610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.02D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -694.492057113907 -694.596787013224 -0.104729899317 -694.765634800683 -0.168847787459 -694.766477333966 -0.000842533284 -694.774850493940 -0.008373159973 -694.774988682579 -0.000138188640 -694.775009488430 -0.000020805851 -694.775012857010 -0.000003368580 -694.775054404422 -0.000041547412 -694.775054884678 -0.000000480256 -694.775054746391 0.000000138287 -694.775055068386 -0.000000321995 -694.775055073881 -0.000000005495 -694.775055074007 -0.000000000126 -694.775055074043 -0.000000000036 -694.775055074046 -0.000000000003 -694.775055074 16 6.910409952360e+02 -3.869355826350e+03 1.356319462369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748240. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.85D-15 1.00D-09 XBig12= 2.78D+02 7.20D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 5.96D+01 1.18D+00. 105 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 2.30D-01 5.43D-02. 105 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 3.74D-05 6.82D-04. 63 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 1.26D-08 9.77D-06. 3 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 1.04D-12 1.07D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.00D-09 XBig12= 6.58D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 488 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.918 -4.718 164.252 -27.007 -3.600 142.053 316.112 -11.648 307.070 -77.950 -12.664 274.064 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2474.200S Sat Jun 3 03:34:05 2017 -18.75702 -9.95382 -9.94956 -9.91195 -9.90782 -9.90736 -9.90698 -9.90652 -9.90593 -9.90171 -9.90095 -9.89983 -9.89939 -9.89903 -9.89389 -9.88572 -9.88449 -0.92700 -0.77793 -0.77010 -0.71955 -0.68968 -0.67366 -0.66647 -0.65495 -0.64549 -0.57482 -0.56087 -0.54630 -0.53936 -0.51867 -0.50270 -0.46014 -0.45618 -0.44441 -0.41776 -0.41134 -0.39467 -0.38700 -0.38614 -0.38167 -0.37175 -0.36837 -0.36517 -0.35679 -0.34858 -0.33182 -0.32823 -0.32309 -0.31606 -0.31007 -0.30248 -0.29609 -0.29295 -0.28846 -0.25580 -0.22638 -0.22286 -0.21910 -0.21298 -0.20362 -0.04083 -0.03837 -0.03183 -0.02929 0.06956 0.08704 0.09116 0.09746 0.10141 0.10447 0.10927 0.11789 0.12347 0.13145 0.13470 0.13573 0.14475 0.14723 0.15278 0.15455 0.16322 0.16588 0.17243 0.18088 0.18199 0.18877 0.19258 0.20073 0.21119 0.21554 0.21863 0.22538 0.24162 0.25006 0.25310 0.26337 0.26965 0.27361 0.28039 0.28459 0.28961 0.29757 0.29951 0.30878 0.31765 0.33401 0.34209 0.34656 0.35137 0.35303 0.36330 0.36756 0.36789 0.37286 0.37670 0.38465 0.39027 0.39896 0.40486 0.41224 0.41302 0.41781 0.41958 0.42572 0.43077 0.44958 0.45562 0.45856 0.47140 0.47897 0.48542 0.49537 0.50743 0.52312 0.53185 0.54613 0.55838 0.57175 0.60433 0.61682 0.61938 0.63199 0.63391 0.63960 0.66351 0.66878 0.67559 0.71201 0.72808 0.73890 0.77458 0.79450 0.87689 0.89165 0.90757 0.91271 0.92062 0.92599 0.93238 0.95169 0.98688 1.00154 1.01063 1.01988 1.03989 1.04674 1.05731 1.06846 1.09699 1.10709 1.10983 1.11132 1.13764 1.14579 1.14662 1.17276 1.17484 1.20812 1.23654 1.26623 1.29220 1.31782 1.34471 1.36037 1.39714 1.50285 1.50735 1.78625 22.30779 22.33260 22.52244 22.53190 22.55673 22.56307 22.60120 22.60531 22.63808 22.65349 22.66050 22.67046 22.69032 22.69290 22.77904 22.78765 41.56972 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 34 35 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 H H H H -0.313641 -0.129802 -0.095451 0.439253 0.434277 -0.714402 -0.705809 -0.440928 -0.401397 -0.361211 -0.420915 -0.217818 -0.222113 -0.234117 -0.228168 -0.242903 -0.244277 0.185071 0.211713 0.218074 0.233328 0.230575 0.235871 0.227882 0.209275 0.230379 0.272093 0.263720 0.229825 0.225129 0.222666 0.227102 0.223082 0.228102 0.225538 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 O C C C C C C C C C C C C C C C C -0.313641 0.055269 0.116261 0.439253 0.434277 -0.032425 -0.032781 -0.210549 -0.129304 -0.097491 -0.191091 0.007311 0.000553 -0.007015 -0.005086 -0.014801 -0.018739 0.00000 -4.04325303e-01 -5.14134158e-02 4.31973524e-01 1.94917974e+02 -4.71809681e+00 1.64251623e+02 -2.70067244e+01 -3.59976398e+00 1.42053134e+02 -12.8112 -2.1636 -0.0008 -0.0005 0.0007 6.7349 14.4429 21.0147 35.0298 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8053 20.6914 34.8269 53.4299 92.1465 138.5097 149.2346 183.7461 199.7523 211.4920 223.3339 260.0136 297.9988 332.9422 394.3650 400.1293 402.6321 404.9212 517.3384 528.0483 546.2251 588.7361 612.5514 616.2571 622.8507 704.9941 708.3467 757.5812 762.5702 770.5204 774.7576 821.8039 855.5872 859.6075 919.8984 925.6941 932.2908 978.1098 980.8680 984.7070 988.9925 990.1597 995.2176 999.6427 1005.4805 1024.5092 1025.7224 1057.5543 1067.8549 1075.4925 1078.0593 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