Gaussian 09 GINC-KIMIK2069 CBGUSER 000267767 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.12359999999984 0 1 AuxInfo=1/0/N:20,18,19,16,13,17,14,15,11,9,10,12,8,6,7,4,5,2,3,1/CRV:6.3,7.3,8.3,13.1,14.1,15.1/rA:38OOOOOO1O1O1CCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s4s10;s5s11;s2s6;s3s7;s4;s5s8;s14;s15;s17;s9;s10;s11;s12;s13;s13;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11428.inp" -scrdir="/scratch/" chk=000267767.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000267767 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 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R37 R38 1 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 15 16 16 16 17 18 18 18 19 19 19 20 20 20 11 12 9 14 10 15 12 16 13 17 14 15 17 10 11 21 12 22 13 23 24 25 26 18 19 27 28 29 20 30 31 32 33 34 35 36 37 38 1.4505 1.4386 1.4456 1.3946 1.4451 1.3937 1.4218 1.4471 1.4542 1.3815 1.2047 1.2045 1.2074 1.5474 1.5518 1.1147 1.5474 1.1167 1.5308 1.1119 1.1023 1.1103 1.1068 1.4837 1.4845 1.0913 1.1012 1.0959 1.4886 1.1052 1.1024 1.1015 1.1018 1.1028 1.104 1.1021 1.1019 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 11 9 10 12 13 2 2 2 10 10 11 3 3 3 9 9 12 1 1 1 9 9 13 1 1 1 4 4 10 5 5 5 11 11 25 2 2 6 3 3 7 4 4 4 27 27 28 5 5 8 14 14 14 30 30 31 15 15 15 33 33 34 17 17 17 36 36 37 1 2 3 4 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 14 15 16 17 10 11 21 11 21 21 9 12 22 12 22 22 9 13 23 13 23 23 4 10 24 10 24 24 11 25 26 25 26 26 6 18 18 7 19 19 27 28 29 28 29 29 8 20 20 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 110.4564 117.7837 117.751 114.8104 118.4746 108.2436 108.5491 110.1226 105.1145 111.7692 112.8137 108.8142 106.0572 110.8883 104.9062 112.6368 113.1366 103.803 110.1868 103.4218 113.5291 113.5575 111.5185 109.5403 106.6057 105.4535 103.9432 113.0457 117.9735 107.2284 110.9726 103.1417 111.6668 112.7862 110.6756 121.1651 108.182 130.6501 121.3443 108.0766 130.5789 110.3082 109.7098 102.3727 111.8247 111.5475 110.6812 122.4199 108.3856 129.1828 110.2038 112.7955 111.1429 106.9875 107.1935 108.2742 110.9747 112.6761 110.4175 108.0732 107.1985 107.272 110.5433 112.5428 110.8138 107.5688 107.161 107.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 14 14 14 9 9 15 15 15 10 10 16 16 16 12 12 12 17 17 17 13 13 2 2 2 11 11 11 21 21 21 2 2 2 10 10 10 21 21 21 3 3 3 9 9 9 22 22 22 1 1 1 9 9 9 23 23 23 2 2 2 6 6 6 3 3 3 7 7 7 5 5 5 8 8 8 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 11 11 11 12 12 12 9 9 9 14 14 10 10 10 15 15 12 12 12 16 16 16 13 13 13 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 13 23 4 10 24 10 11 21 6 18 9 12 22 7 19 1 10 24 27 28 29 11 25 26 8 20 3 12 22 3 12 22 3 12 22 1 13 23 1 13 23 1 13 23 1 4 24 1 4 24 1 4 24 5 25 26 5 25 26 5 25 26 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 38 31.4452 -90.4467 150.2442 88.2498 -23.6296 -149.8065 103.7053 -142.7042 -18.7511 6.4108 -174.1304 101.0421 -146.5713 -23.3769 2.9215 -177.2138 58.4571 172.0709 -58.8169 62.902 -60.7163 -178.2747 103.4084 -18.7893 -137.3304 4.8012 -176.3363 -118.3215 128.5322 5.0587 125.8306 12.6842 -110.7893 3.1243 -110.0221 126.5044 -141.8533 -22.2138 106.5625 -26.216 93.4235 -137.8003 95.8147 -144.5458 -15.7695 -109.5686 134.7312 8.6754 5.5124 -110.1878 123.7564 128.6649 12.9647 -113.0911 -93.1898 28.5739 153.9518 150.876 -87.3603 38.0176 21.0656 142.8293 -91.7928 108.6748 -10.8206 -132.6378 -71.9355 168.5691 46.7519 -129.2587 -7.9093 112.017 50.5891 171.9385 -68.1352 114.4808 -5.822 -126.8633 -66.7581 172.9391 51.8979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10754 LenP2D= 34064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.56D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00054 0.00074 0.00169 0.00414 0.00480 0.00831 0.00973 0.00999 0.01438 0.01747 0.01976 0.02417 0.03090 0.03380 0.03807 0.04154 0.04332 0.04768 0.04883 0.05121 0.05284 0.05485 0.05773 0.06039 0.06307 0.06635 0.06849 0.07290 0.07403 0.07522 0.07571 0.07694 0.07722 0.07843 0.08639 0.08918 0.10098 0.10605 0.11265 0.12191 0.12966 0.13416 0.15328 0.15665 0.15866 0.15949 0.15997 0.16004 0.16008 0.16021 0.16082 0.16218 0.16508 0.16657 0.16828 0.17262 0.18592 0.20838 0.21964 0.24123 0.24725 0.24896 0.24944 0.24978 0.25013 0.25256 0.25496 0.25856 0.27464 0.28543 0.28998 0.29675 0.31151 0.32020 0.32195 0.32485 0.32604 0.32712 0.32937 0.33184 0.33299 0.33316 0.33383 0.33421 0.33464 0.33480 0.33494 0.33533 0.33606 0.33789 0.33973 0.34105 0.34201 0.34482 0.34892 0.37404 0.37860 0.38834 0.39146 0.40491 0.43994 0.45974 0.46884 0.48370 0.90733 1.01480 1.02431 RFO step: Lambda=-2.77189849D-08. 1 2 3 0.00115579 0.00000188 0.00000000 0.00000183 0.00000005 0.00000005 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 R37 R38 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 A62 A63 A64 A65 A66 A67 A68 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 2.80675 2.80418 2.78859 2.67573 2.79980 2.66554 2.72651 2.78972 2.81407 2.64906 2.35798 2.36127 2.36262 2.92481 2.93364 2.08766 2.90907 2.08445 2.90397 2.08398 2.09071 2.08436 2.08064 2.84680 2.85025 2.09608 2.08221 2.07885 2.85964 2.08973 2.08037 2.07902 2.07965 2.07956 2.08967 2.08831 2.08204 2.07820 1.87912 2.03327 2.02722 1.98553 2.06361 1.95111 1.94297 1.90761 1.83264 1.90391 1.92441 1.94098 1.89232 1.91464 1.83720 1.93828 1.93896 1.78746 1.97285 1.84368 2.00810 1.94853 1.89559 1.97883 1.85557 1.83641 1.85347 1.95023 1.99029 1.88305 1.92050 1.83923 1.95011 1.92765 1.93926 2.14360 1.92215 2.21716 2.14358 1.92658 2.21267 1.92658 1.92916 1.84002 1.93153 1.92095 1.91360 2.16019 1.91917 2.20379 1.88629 1.94466 1.91931 1.88562 1.89328 1.93304 1.91593 1.94332 1.89434 1.93244 1.88773 1.88863 1.90854 1.93342 1.91464 1.87792 1.90044 1.92817 0.64432 -1.52668 2.68610 1.56584 -0.46410 -2.58110 1.72472 -2.51493 -0.38486 0.12134 -2.99664 1.57869 -2.69264 -0.57242 0.04102 -3.07355 1.15551 -3.09651 -0.91625 0.96620 -1.17653 3.04012 1.87925 -0.25238 -2.34440 0.06260 -3.07046 -1.82763 2.40984 0.30989 2.34657 0.30085 -1.79910 0.28410 -1.76161 2.42162 -2.68606 -0.53863 1.63196 -0.57172 1.57570 -2.53689 1.47682 -2.65893 -0.48834 -1.99392 2.17679 0.02141 0.08457 -2.02790 2.09990 2.18407 0.07160 -2.08378 -1.42736 0.68591 2.85402 2.81080 -1.35912 0.80900 0.61265 2.72592 -1.38915 1.50291 -0.56621 -2.71645 -1.61382 2.60025 0.45000 -2.66065 -0.51447 1.56260 0.50930 2.65548 -1.55064 1.33993 -0.72691 -2.86016 -1.79286 2.42348 0.29022 -0.00002 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00004 -0.00003 0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00002 -0.00003 -0.00002 -0.00001 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 -0.00001 0.00000 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0.00002 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00008 0.00005 -0.00016 0.00019 -0.00001 0.00016 0.00023 0.00015 -0.00005 0.00003 -0.00001 0.00009 0.00008 0.00010 0.00029 0.00034 -0.00055 -0.00051 -0.00054 -0.00005 0.00003 0.00005 -0.00001 -0.00001 0.00048 0.00045 0.00051 -0.00022 -0.00029 -0.00029 0.00022 0.00008 0.00043 0.00040 0.00048 0.00035 0.00031 0.00039 0.00047 0.00044 0.00052 -0.00031 -0.00034 -0.00030 -0.00029 -0.00031 -0.00027 -0.00040 -0.00042 -0.00038 -0.00033 -0.00028 -0.00027 -0.00023 -0.00018 -0.00017 -0.00033 -0.00028 -0.00027 0.00003 0.00010 0.00000 0.00012 0.00020 0.00009 0.00010 0.00017 0.00006 0.00006 0.00010 0.00004 0.00011 0.00016 0.00009 0.00015 0.00018 0.00018 0.00023 0.00026 0.00027 -0.00380 -0.00356 -0.00354 -0.00395 -0.00371 -0.00368 2.80672 2.80417 2.78846 2.67585 2.79973 2.66547 2.72654 2.78971 2.81403 2.64918 2.35795 2.36130 2.36259 2.92485 2.93370 2.08766 2.90906 2.08444 2.90396 2.08398 2.09071 2.08436 2.08064 2.84679 2.85026 2.09608 2.08222 2.07885 2.85963 2.08974 2.08036 2.07902 2.07965 2.07956 2.08968 2.08831 2.08208 2.07817 1.87914 2.03324 2.02717 1.98548 2.06365 1.95112 1.94307 1.90766 1.83258 1.90387 1.92435 1.94107 1.89232 1.91465 1.83718 1.93822 1.93893 1.78739 1.97288 1.84370 2.00808 1.94854 1.89562 1.97882 1.85556 1.83646 1.85342 1.95025 1.99031 1.88312 1.92052 1.83927 1.95012 1.92754 1.93924 2.14357 1.92211 2.21723 2.14355 1.92663 2.21264 1.92657 1.92915 1.84002 1.93155 1.92098 1.91355 2.16022 1.91905 2.20388 1.88623 1.94466 1.91935 1.88562 1.89328 1.93307 1.91593 1.94333 1.89434 1.93245 1.88770 1.88863 1.90855 1.93335 1.91469 1.87775 1.90063 1.92817 0.64449 -1.52645 2.68625 1.56579 -0.46407 -2.58111 1.72481 -2.51485 -0.38476 0.12163 -2.99630 1.57814 -2.69315 -0.57297 0.04097 -3.07352 1.15555 -3.09651 -0.91626 0.96668 -1.17607 3.04063 1.87903 -0.25266 -2.34469 0.06282 -3.07039 -1.82720 2.41023 0.31036 2.34692 0.30117 -1.79871 0.28458 -1.76118 2.42213 -2.68637 -0.53897 1.63166 -0.57201 1.57539 -2.53717 1.47643 -2.65936 -0.48873 -1.99425 2.17651 0.02114 0.08434 -2.02809 2.09972 2.18375 0.07132 -2.08405 -1.42733 0.68601 2.85402 2.81092 -1.35892 0.80909 0.61275 2.72609 -1.38909 1.50296 -0.56610 -2.71641 -1.61372 2.60040 0.45010 -2.66050 -0.51429 1.56278 0.50953 2.65574 -1.55037 1.33613 -0.73048 -2.86370 -1.79681 2.41977 0.28654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.007028 0.001156 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.033616e-08 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 R37 R38 1 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 15 16 16 16 17 18 18 18 19 19 19 20 20 20 11 12 9 14 10 15 12 16 13 17 14 15 17 10 11 21 12 22 13 23 24 25 26 18 19 27 28 29 20 30 31 32 33 34 35 36 37 38 1.4853 1.4839 1.4757 1.4159 1.4816 1.4105 1.4428 1.4763 1.4891 1.4018 1.2478 1.2495 1.2502 1.5477 1.5524 1.1047 1.5394 1.103 1.5367 1.1028 1.1064 1.103 1.101 1.5065 1.5083 1.1092 1.1019 1.1001 1.5133 1.1058 1.1009 1.1002 1.1005 1.1005 1.1058 1.1051 1.1018 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A62 A63 A64 A65 A66 A67 A68 11 9 10 12 13 2 2 2 10 10 11 3 3 3 9 9 12 1 1 1 9 9 13 1 1 1 4 4 10 5 5 5 11 11 25 2 2 6 3 3 7 4 4 4 27 27 28 5 5 8 14 14 14 30 30 31 15 15 15 33 33 34 17 17 17 36 36 37 1 2 3 4 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 14 15 16 17 10 11 21 11 21 21 9 12 22 12 22 22 9 13 23 13 23 23 4 10 24 10 24 24 11 25 26 25 26 26 6 18 18 7 19 19 27 28 29 28 29 29 8 20 20 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 107.6659 116.4979 116.1509 113.7626 118.2359 111.7901 111.3242 109.298 105.0026 109.0861 110.2607 111.2097 108.422 109.7006 105.2636 111.0554 111.0941 102.4139 113.0359 105.6348 115.0557 111.6428 108.6091 113.3787 106.3166 105.2188 106.1961 111.7401 114.0352 107.8906 110.0367 105.3801 111.7329 110.4461 111.1117 122.8193 110.1312 127.0337 122.8181 110.3848 126.7765 110.3847 110.5325 105.4253 110.6685 110.0622 109.6412 123.7696 109.9604 126.268 108.0766 111.4206 109.9683 108.0383 108.4769 110.7551 109.7746 111.3439 108.5375 110.7206 108.159 108.2107 109.3513 110.7771 109.7009 107.5968 108.8873 110.4762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 14 14 14 9 9 15 15 15 10 10 16 16 16 12 12 12 17 17 17 13 13 2 2 2 11 11 11 21 21 21 2 2 2 10 10 10 21 21 21 3 3 3 9 9 9 22 22 22 1 1 1 9 9 9 23 23 23 2 2 2 6 6 6 3 3 3 7 7 7 5 5 5 8 8 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 11 11 11 12 12 12 9 9 9 14 14 10 10 10 15 15 12 12 12 16 16 16 13 13 13 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 9 13 23 4 10 24 10 11 21 6 18 9 12 22 7 19 1 10 24 27 28 29 11 25 26 8 20 3 12 22 3 12 22 3 12 22 1 13 23 1 13 23 1 13 23 1 4 24 1 4 24 1 4 24 5 25 26 5 25 26 5 25 26 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 36.917 -87.4721 153.9023 89.7158 -26.5908 -147.8863 98.8193 -144.0946 -22.051 6.9522 -171.6946 90.4523 -154.2767 -32.7974 2.3501 -176.1016 66.2056 -177.4169 -52.4971 55.3592 -67.4101 174.186 107.6733 -14.46 -134.3245 3.5868 -175.9245 -104.7154 138.0736 17.7551 134.4485 17.2375 -103.081 16.2779 -100.9331 138.7485 -153.8998 -30.8614 93.5043 -32.7573 90.2812 -145.3532 84.6158 -152.3457 -27.9801 -114.2433 124.7211 1.2268 4.8453 -116.1904 120.3153 125.1382 4.1025 -119.3918 -81.782 39.2995 163.5233 161.0468 -77.8717 46.3521 35.1023 156.1838 -79.5924 86.1102 -32.4413 -155.6413 -92.4652 148.9833 25.7832 -152.4439 -29.4767 89.5305 29.1806 152.1478 -88.845 76.7725 -41.649 -163.8753 -102.7236 138.8549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 272.12359999999984 AuxInfo=1/0/N:20,18,19,16,13,17,14,15,11,9,10,12,8,6,7,4,5,2,3,1/CRV:6.3,7.3,8.3,13.1,14.1,15.1/rA:38OOOOOO1O1O1CCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s4s10;s5s11;s2s6;s3s7;s4;s5s8;s14;s15;s17;s9;s10;s11;s12;s13;s13;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.529601 0.000000 3.266895 3.408659 0.000000 2.336521 3.908865 3.431152 0.000000 3.170933 3.910633 5.863047 4.303841 0.000000 5.035804 2.266094 3.731675 5.736900 5.749887 0.000000 5.084989 3.634666 2.267048 4.508454 7.057542 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4.707423 4.160667 3.772541 2.781227 3.677045 6.984348 6.398863 1.101860 3.308728 7.933761 7.508421 4.443396 5.442380 4.383870 4.464389 3.111262 3.028977 4.714418 1.818565 0.000000 4.001417 6.106753 5.399667 2.062381 5.149329 7.950995 6.470586 3.491518 5.382782 4.442957 4.850391 3.343362 4.587315 7.383391 6.339941 1.100080 4.600613 8.147867 7.472269 5.856893 6.235911 4.275364 5.759468 3.645707 3.634730 5.435412 1.810430 1.799760 0.000000 6.377231 2.853781 4.934224 6.266367 6.704205 2.992191 3.273170 7.925787 4.139911 4.547979 5.339904 5.981339 5.388492 2.127466 4.290040 7.712955 7.817946 1.105837 5.380462 9.068735 4.480267 4.062739 5.879782 6.778222 5.575110 4.677738 8.332051 8.039237 8.011596 0.000000 6.061489 2.501614 5.597302 6.330027 5.610452 3.296672 4.545154 7.139713 3.970742 4.845114 4.757710 6.054611 4.526669 2.166271 5.361283 7.664226 6.818373 1.100884 6.570086 7.911837 4.399976 4.510570 5.112698 6.993520 4.934648 3.588470 8.421979 7.751473 7.994821 1.785710 0.000000 6.900720 3.309940 5.744224 7.365027 6.966260 2.672614 4.483927 8.610814 4.577049 5.436925 5.681341 6.830737 5.864973 2.147505 5.222663 8.775096 8.248282 1.100170 6.100130 9.305856 4.604212 5.259713 5.897856 7.600123 6.353943 5.048397 9.380998 8.937830 9.214026 1.790081 1.811278 0.000000 6.692356 5.670046 3.297683 6.329832 9.110680 4.740459 2.678495 9.643303 5.378454 4.561516 6.782967 5.646461 7.747325 5.261202 2.146900 7.528285 9.881780 6.023739 1.100505 11.213805 5.137842 4.602992 7.394820 5.493373 7.672807 7.831830 7.386593 8.267217 8.030648 5.546036 6.949787 6.392172 0.000000 5.640312 5.598658 2.489955 5.584804 8.424128 4.864122 3.305359 8.866064 4.850600 3.959457 6.033395 4.677576 7.204922 5.479943 2.166600 6.597481 9.091312 6.590232 1.100456 10.333967 4.487980 4.372061 6.562890 4.247915 7.167009 7.513700 6.280186 7.265637 7.265708 6.340886 7.416429 7.057631 1.810825 0.000000 6.014472 5.017537 2.890115 6.326520 8.406897 3.629508 2.976565 9.280130 4.591408 4.203607 5.988876 5.310556 7.163019 4.478283 2.135009 7.535739 9.308885 5.510779 1.105808 10.511936 4.026178 4.599931 6.372470 5.170832 7.331575 7.238293 7.423213 8.075154 8.230596 5.359144 6.467377 5.755287 1.786745 1.787290 0.000000 4.549699 6.751674 7.901433 5.933788 2.784706 8.438624 9.340100 3.070108 6.103052 6.734626 4.552775 5.828259 4.145210 7.968637 9.114098 5.600456 2.149282 8.821505 10.234060 1.105087 6.546819 7.209764 4.216115 6.354897 4.517961 4.852888 6.196804 4.543594 6.156238 9.432927 8.328043 9.574140 11.181499 10.160899 10.363188 0.000000 5.329344 6.594692 8.443446 6.452820 2.538847 8.446163 9.491542 3.260405 6.333498 7.130170 4.877888 6.505809 4.004307 7.780271 9.491642 6.347314 2.164879 8.356744 10.745519 1.101769 6.903628 7.410222 4.602426 7.254684 4.428405 4.360199 7.154486 5.382327 6.725431 8.999823 7.676205 9.081870 11.623967 10.844274 10.853039 1.780810 0.000000 5.457832 7.422369 8.712205 6.167512 3.318239 9.399277 9.926978 2.640313 6.958684 7.405270 5.456031 6.470862 4.607236 8.737845 9.854996 5.663998 2.149742 9.393687 11.097846 1.099737 7.615564 7.646476 5.407756 7.091883 4.648568 5.241580 6.408211 4.627012 5.906098 9.889450 8.767961 10.234419 11.957521 11.062599 11.356051 1.793724 1.808600 0.000000 0.5286357 0.2049149 0.1637278 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10703 LenP2D= 33795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.70D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1068.12193817230 -1068.01074842541 0.111189746883 -1068.38825732700 -0.377508901583 -1068.43764860085 -0.049391273856 -1068.55466657926 -0.117017978404 -1068.56046420478 -0.005797625525 -1068.56060811121 -0.000143906425 -1068.56076717222 -0.000159061010 -1068.56077351502 -0.000006342801 -1068.56096670740 -0.000193192383 -1068.56096713957 -0.000000432170 -1068.56096711505 0.000000024524 -1068.56096735581 -0.000000240761 -1068.56096738431 -0.000000028507 -1068.56096738568 -0.000000001364 -1068.56096738576 -0.000000000084 -1068.56096738574 0.000000000025 -1068.56096739 17 1.065141723632e+03 -5.980449177224e+03 2.109570382526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.89516872e-01 3.17287749e-02 4.64028817e-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 36 37 38 8 8 8 8 8 8 8 8 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 -0.007042278 0.027831236 0.009660106 -0.007680787 -0.008968778 -0.008585618 0.002484385 0.017150194 0.005897515 0.014115628 -0.014275271 -0.008409389 -0.007522321 -0.003386931 0.014432339 0.036901566 0.024134550 0.053667789 0.015511144 -0.066456650 -0.018207749 0.015576926 0.018413680 -0.062914062 -0.003581750 0.002260642 -0.001344330 -0.002729745 0.010746177 -0.001933549 0.002016244 -0.000020269 0.003942660 -0.000924145 -0.013323601 -0.001825657 0.001122995 -0.016095964 0.002171755 -0.028882547 -0.019558681 -0.039578212 -0.012211850 0.052306839 0.014050477 -0.007748913 -0.006173939 -0.002786788 -0.017174547 -0.015051657 0.048512431 0.000415371 -0.022667487 -0.000912990 0.017399420 0.011338735 0.009164120 -0.019782674 0.004448085 0.005699648 -0.001225514 -0.000231261 -0.007663061 -0.005265327 0.007466195 0.004200172 0.001128298 -0.010404303 -0.001790055 0.006296786 -0.000220621 0.000446290 0.000731993 -0.000442997 0.006391405 0.004760692 0.005074593 -0.002139101 0.002335017 0.010223295 -0.004922226 -0.001158557 0.002605258 -0.004509273 -0.004549591 0.003357177 -0.006447670 0.001344320 0.001263799 0.001432023 0.000661205 0.004006321 0.001033991 0.001703399 0.000410435 0.002337893 0.001401117 -0.002534515 -0.000540219 -0.002445556 -0.003265420 -0.001888100 0.000402987 -0.002543163 -0.000093262 0.000427879 0.002275518 -0.001886471 0.003502191 -0.000452192 -0.001654671 -0.000313460 0.000760969 -0.003008160 0.066456650 0.015741222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.58884286282 -1068.58886980531 -0.000026942483 -1068.58886962363 0.000000181672 -1068.58886984675 -0.000000223113 -1068.58886985410 -0.000000007349 -1068.58886985791 -0.000000003809 -1068.58886985800 -0.000000000098 -1068.58886985802 -0.000000000013 -1068.58886986 8 1.063914503375e+03 -5.933787563834e+03 2.087059629008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13246 0.85926 0.95253 0.91156 1.13400 1.09855 1.15900 0.33256 0.32377 0.33586 1.13241 0.85927 0.94924 0.91074 1.19499 1.03492 1.18618 0.39473 0.25040 0.37036 1.13242 0.85925 0.95235 0.90389 0.98724 1.18437 1.24059 0.18302 0.37946 0.45182 1.13240 0.85935 0.94605 0.90720 1.24850 1.16364 1.00041 0.42013 0.39140 0.20327 1.13241 0.85930 0.95138 0.89143 1.03437 1.21113 1.16988 0.24185 0.41152 0.35399 1.13253 0.85916 0.97550 0.86371 1.07163 1.22747 1.07886 0.35570 0.35638 0.32809 1.13253 0.85916 0.97430 0.86680 1.28982 1.05175 1.03743 0.43646 0.22802 0.37638 1.13252 0.85917 0.97441 0.86224 1.24445 1.06444 1.07115 0.39146 0.39641 0.25376 1.17442 0.81394 0.74370 0.60326 0.90009 0.70268 0.95650 0.06855 0.00897 0.13935 1.17440 0.81393 0.74778 0.57268 0.74772 0.91420 0.90515 0.01524 0.12260 0.06799 1.17445 0.81393 0.74631 0.57948 0.90206 0.76223 0.88495 0.04553 0.07421 0.09820 1.17458 0.81394 0.76093 0.57443 0.78535 0.95250 0.74154 0.10601 0.17792 0.02450 1.17438 0.81412 0.74610 0.64667 0.68052 0.92960 0.98935 0.02951 0.15317 0.17500 1.17472 0.81396 0.81829 0.21669 0.73810 0.91990 0.75490 0.11344 0.00785 0.10336 1.17471 0.81398 0.81710 0.21612 0.84032 0.84259 0.73427 0.04268 0.04427 0.13642 1.17436 0.81428 0.74919 0.67865 0.91235 0.84724 0.87165 0.15951 0.13331 0.16343 1.17470 0.81405 0.81566 0.21625 0.88057 0.72610 0.81188 0.04992 0.14192 0.06647 1.17416 0.81433 0.72729 0.71950 0.94929 0.84958 0.95260 0.21675 0.14096 0.22140 1.17416 0.81434 0.72714 0.72064 0.88825 0.93266 0.92959 0.16893 0.19802 0.21390 1.17417 0.81433 0.72786 0.71239 0.86343 0.93419 0.94789 0.14741 0.21158 0.21794 0.50502 0.19457 0.50209 0.18798 0.51403 0.23087 0.51350 0.23305 0.50230 0.21826 0.51034 0.23823 0.51304 0.29145 0.50874 0.22017 0.51327 0.25596 0.49890 0.22860 0.50509 0.25042 0.50468 0.25045 0.50435 0.24945 0.50513 0.24618 0.50003 0.23629 0.50206 0.24616 0.50429 0.24666 0.50520 0.25025 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 36 37 38 O O O O O O O O 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 -0.239539 -0.283232 -0.274409 -0.272359 -0.257241 -0.249021 -0.252668 -0.250023 -0.111445 -0.081685 -0.081360 -0.111681 -0.338425 0.338798 0.337543 -0.503980 0.302470 -0.765873 -0.767631 -0.751200 0.300409 0.309928 0.255102 0.253449 0.279441 0.251437 0.195503 0.271084 0.230770 0.272503 0.244491 0.244876 0.246204 0.248692 0.263680 0.251788 0.249054 0.244546 0.00000 -2.64637648e-01 1.45854899e-01 3.58770011e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6726 0.3707 0.9119 1.1922 -104.1948 -108.2979 -124.1221 4.9931 -3.9848 -5.1210 8.0101 3.9070 -11.9172 4.9931 -3.9848 -5.1210 -22.2680 -54.1543 2.6815 8.9837 36.0732 21.9763 6.1638 2.4427 11.3496 -1.0490 -4460.4613 -1396.8390 -1720.7552 327.0775 -560.9099 244.4041 404.6779 -717.3990 490.3685 -1116.1386 -1256.2102 -465.9114 197.2036 -185.3259 103.8885 0 -1068.5888699 8.835E-9 1.723E-5 5.9553215,2.9047921,-8.8601136,3.7122271,-2.9625817,-3.8073684 C01 [X(C12H18O8)] -0.2646376 0.1458549 0.35877 @ 0.000003050 -0.000019222 0.000009898 -0.000020468 0.000050531 -0.000042432 0.000018400 -0.000006736 -0.000005222 0.000005476 -0.000020007 -0.000014566 0.000010760 -0.000035469 0.000024665 -0.000011829 -0.000008497 -0.000026443 -0.000003549 -0.000028531 -0.000008459 -0.000006339 -0.000001132 0.000008134 0.000007914 -0.000065995 0.000012402 0.000004107 0.000004405 -0.000002757 -0.000013982 0.000020112 -0.000005536 -0.000006709 0.000024702 0.000020374 -0.000011222 0.000010750 0.000005785 0.000051702 -0.000003361 0.000060106 -0.000030128 0.000053806 -0.000005015 -0.000002255 0.000016782 0.000007027 -0.000010492 0.000019146 -0.000039826 0.000001585 -0.000002508 -0.000010311 0.000007083 0.000003332 -0.000004646 -0.000015757 -0.000043683 -0.000017104 0.000003679 0.000000997 -0.000005245 -0.000003408 0.000006169 0.000000490 0.000001146 -0.000006985 0.000002640 -0.000001148 0.000002829 0.000002082 0.000000820 -0.000002135 -0.000000131 0.000009628 0.000003548 0.000001695 -0.000003323 0.000004140 0.000004869 -0.000009422 -0.000001950 0.000005936 -0.000010297 0.000001016 0.000004155 0.000006440 0.000000487 -0.000008809 0.000008407 -0.000000713 -0.000008537 0.000009373 -0.000003396 -0.000008343 -0.000001028 0.000006112 -0.000000444 -0.000004141 0.000006647 0.000001621 0.000003104 0.000003960 0.000000608 0.000002115 0.000000142 0.000014576 0.000004356 0.000001874 0.000015577 0.000006353 0.000008831 0.000011183 272.12359999999984 AuxInfo=1/0/N:20,18,19,16,13,17,14,15,11,9,10,12,8,6,7,4,5,2,3,1/CRV:6.3,7.3,8.3,13.1,14.1,15.1/rA:38OOOOOO1O1O1CCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s4s10;s5s11;s2s6;s3s7;s4;s5s8;s14;s15;s17;s9;s10;s11;s12;s13;s13;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000267767 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H18O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.12359999999984 0 1 AuxInfo=1/0/N:20,18,19,16,13,17,14,15,11,9,10,12,8,6,7,4,5,2,3,1/CRV:6.3,7.3,8.3,13.1,14.1,15.1/rA:38OOOOOO1O1O1CCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s4s10;s5s11;s2s6;s3s7;s4;s5s8;s14;s15;s17;s9;s10;s11;s12;s13;s13;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8472.inp" -scrdir="/scratch/" chk=000267767-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267767 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 16 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000265 0.000061 0.109563 0.027963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.827291e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.2245956186 236 552 236 77 77 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 38 38 38 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 0 0 0 272.12359999999984 AuxInfo=1/0/N:20,18,19,16,13,17,14,15,11,9,10,12,8,6,7,4,5,2,3,1/CRV:6.3,7.3,8.3,13.1,14.1,15.1/rA:38OOOOOO1O1O1CCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s4s10;s5s11;s2s6;s3s7;s4;s5s8;s14;s15;s17;s9;s10;s11;s12;s13;s13;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.657178 0.000000 3.395042 3.416398 0.000000 2.445974 4.217695 3.452915 0.000000 3.155205 4.155380 5.980176 4.294543 0.000000 5.036215 2.340305 3.575832 5.913811 6.116459 0.000000 5.155627 3.324917 2.336971 4.637811 6.954151 3.239151 0.000000 3.600992 5.544574 6.496255 3.632957 2.340222 7.671812 7.584903 0.000000 2.367986 1.475657 2.499969 3.390375 3.845384 2.767714 3.435159 5.040717 0.000000 2.419779 2.503739 1.481589 2.385480 4.633627 3.625454 2.755422 5.134540 1.547745 0.000000 1.485266 2.500732 3.638040 3.166068 2.446431 4.122835 4.872144 3.745052 1.552416 2.459567 0.000000 1.483909 3.655815 2.450800 1.442805 4.213498 4.975571 4.180503 4.207334 2.453529 1.539414 2.397015 0.000000 2.520669 2.837051 4.722809 3.305755 1.489144 4.967782 5.499026 2.815483 2.606166 3.312626 1.536713 3.202910 0.000000 4.815883 1.415936 3.779626 5.430893 5.431299 1.247791 3.160798 6.951744 2.459046 3.379705 3.715498 4.741000 4.206015 0.000000 4.696440 3.678348 1.410544 4.453173 6.971061 3.348918 1.249529 7.568227 3.287352 2.454971 4.679813 3.711475 5.600650 3.609476 0.000000 3.015659 5.558556 4.675495 1.476255 4.628349 7.275207 6.059856 3.288702 4.637171 3.753380 4.047907 2.444900 4.063521 6.823411 5.772463 0.000000 3.589522 5.312268 6.677381 4.326323 1.401824 7.345747 7.790256 1.250247 4.861551 5.321240 3.412939 4.549370 2.481508 6.659899 7.759515 4.213008 0.000000 6.047647 2.396364 5.018722 6.339189 6.141492 2.467932 3.798555 7.637460 3.763512 4.538017 4.854702 5.907833 4.945768 1.506459 4.600067 7.748651 7.363095 0.000000 5.749671 5.000832 2.397224 5.670494 8.261725 4.092900 2.468381 8.873195 4.516440 3.771198 5.877186 4.811881 6.958826 4.693730 1.508287 6.856051 9.045668 5.683197 0.000000 4.718495 6.535568 7.968855 5.744913 2.388171 8.428117 9.184994 2.468090 6.075933 6.677655 4.557876 5.856827 3.787701 7.806758 9.099554 5.461951 1.513255 8.506606 10.327075 0.000000 2.824498 2.115545 2.491453 4.225625 4.538965 2.311614 3.639487 5.894363 1.104742 2.175817 2.195051 3.039639 3.500598 2.521298 3.243459 5.393316 5.603558 4.003452 4.181027 6.675040 0.000000 3.211288 2.541583 2.124534 2.367382 4.909274 3.934154 2.401490 5.219080 2.199756 1.103043 3.083846 2.192887 3.474668 3.423390 2.568503 3.841077 5.542590 4.267825 4.034387 6.990949 3.013283 0.000000 2.074859 3.056373 4.328530 4.179586 2.486216 4.285639 5.643006 4.205664 2.211105 3.372797 1.102794 3.287759 2.158522 4.045200 5.370562 4.899498 3.573651 5.221395 6.427550 4.402741 2.394180 4.100660 0.000000 2.070734 4.554720 2.489934 2.118539 5.102543 5.508802 4.558027 4.949043 3.243686 2.231858 3.263859 1.106356 4.232160 5.483751 3.825393 2.679734 5.327670 6.736807 4.629833 6.524373 3.537374 2.966245 3.969277 0.000000 2.670748 3.279173 4.694644 2.569312 2.135338 5.512106 5.394684 2.366965 3.032406 3.220387 2.198483 2.933532 1.102994 4.692847 5.551995 3.283068 2.553980 5.341098 6.962889 4.040675 4.055993 3.142778 3.062322 3.989756 0.000000 3.449582 2.416996 5.069322 4.094592 2.073528 4.601400 5.420008 3.663917 2.772968 3.704851 2.180791 3.992176 1.101029 3.671245 5.718527 5.010616 3.234093 4.157918 7.111557 4.399300 3.641112 3.700971 2.633385 5.054851 1.817608 0.000000 3.373695 6.188243 4.684393 2.133161 5.482727 7.649136 6.302025 4.228827 5.106991 4.080478 4.637117 2.690160 4.936013 7.356794 5.825765 1.109199 5.081067 8.391257 6.708470 6.216670 5.698963 4.312597 5.410685 2.447328 4.266789 5.906984 0.000000 2.769309 5.651900 5.206570 2.129427 3.908543 7.455018 6.694056 2.432146 4.707422 4.160666 3.772540 2.781226 3.677045 6.984348 6.398862 1.101859 3.308728 7.933760 7.508421 4.443396 5.442379 4.383869 4.464388 3.111261 3.028977 4.714418 1.818566 0.000000 4.001416 6.106753 5.399667 2.062381 5.149329 7.950995 6.470586 3.491518 5.382781 4.442957 4.850391 3.343361 4.587315 7.383391 6.339941 1.100080 4.600613 8.147866 7.472268 5.856893 6.235911 4.275364 5.759468 3.645706 3.634730 5.435412 1.810430 1.799760 0.000000 6.377231 2.853782 4.934225 6.266367 6.704205 2.992190 3.273170 7.925787 4.139911 4.547979 5.339904 5.981340 5.388492 2.127466 4.290040 7.712955 7.817946 1.105836 5.380462 9.068734 4.480267 4.062739 5.879782 6.778222 5.575110 4.677738 8.332052 8.039237 8.011596 0.000000 6.061489 2.501614 5.597302 6.330027 5.610452 3.296672 4.545154 7.139714 3.970743 4.845114 4.757710 6.054612 4.526670 2.166270 5.361284 7.664226 6.818373 1.100884 6.570086 7.911836 4.399976 4.510570 5.112698 6.993520 4.934648 3.588470 8.421979 7.751473 7.994821 1.785710 0.000000 6.900720 3.309940 5.744223 7.365027 6.966259 2.672613 4.483927 8.610815 4.577049 5.436925 5.681341 6.830737 5.864973 2.147504 5.222663 8.775096 8.248282 1.100171 6.100129 9.305856 4.604212 5.259713 5.897856 7.600123 6.353942 5.048397 9.380998 8.937830 9.214026 1.790081 1.811278 0.000000 6.692356 5.670046 3.297682 6.329832 9.110680 4.740458 2.678495 9.643302 5.378454 4.561516 6.782966 5.646462 7.747325 5.261202 2.146900 7.528284 9.881780 6.023739 1.100504 11.213805 5.137841 4.602992 7.394820 5.493373 7.672807 7.831829 7.386592 8.267216 8.030647 5.546036 6.949787 6.392172 0.000000 5.640311 5.598658 2.489954 5.584804 8.424127 4.864122 3.305359 8.866063 4.850599 3.959457 6.033394 4.677576 7.204921 5.479943 2.166599 6.597481 9.091311 6.590231 1.100456 10.333966 4.487980 4.372061 6.562889 4.247915 7.167008 7.513700 6.280185 7.265636 7.265708 6.340886 7.416429 7.057631 1.810825 0.000000 6.014471 5.017537 2.890114 6.326519 8.406896 3.629507 2.976564 9.280130 4.591407 4.203606 5.988875 5.310556 7.163018 4.478283 2.135008 7.535738 9.308885 5.510779 1.105808 10.511936 4.026178 4.599931 6.372470 5.170832 7.331575 7.238292 7.423212 8.075154 8.230596 5.359144 6.467376 5.755286 1.786745 1.787290 0.000000 4.549699 6.751673 7.901433 5.933788 2.784706 8.438624 9.340100 3.070108 6.103052 6.734626 4.552775 5.828258 4.145210 7.968637 9.114098 5.600456 2.149281 8.821504 10.234060 1.105087 6.546818 7.209764 4.216115 6.354896 4.517960 4.852888 6.196804 4.543595 6.156238 9.432927 8.328043 9.574140 11.181499 10.160899 10.363188 0.000000 5.329344 6.594692 8.443447 6.452820 2.538848 8.446163 9.491542 3.260406 6.333498 7.130170 4.877889 6.505809 4.004307 7.780271 9.491642 6.347315 2.164879 8.356743 10.745520 1.101769 6.903628 7.410222 4.602426 7.254684 4.428405 4.360199 7.154486 5.382327 6.725431 8.999824 7.676205 9.081870 11.623967 10.844274 10.853039 1.780810 0.000000 5.457832 7.422369 8.712205 6.167512 3.318240 9.399277 9.926978 2.640314 6.958683 7.405271 5.456031 6.470862 4.607236 8.737845 9.854996 5.663998 2.149742 9.393686 11.097846 1.099737 7.615564 7.646475 5.407756 7.091883 4.648568 5.241580 6.408212 4.627013 5.906098 9.889450 8.767961 10.234419 11.957521 11.062599 11.356051 1.793724 1.808600 0.000000 C12H18O8 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 0 0 0 272.12359999999984 AuxInfo=1/0/N:20,18,19,16,13,17,14,15,11,9,10,12,8,6,7,4,5,2,3,1/CRV:6.3,7.3,8.3,13.1,14.1,15.1/rA:38OOOOOO1O1O1CCCCCC3C3CC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s4s10;s5s11;s2s6;s3s7;s4;s5s8;s14;s15;s17;s9;s10;s11;s12;s13;s13;s16;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5286358 0.2049149 0.1637278 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= 12246 NPrTT= 62602 LenC2= 10703 LenP2D= 33795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.70D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1068.14230629745 -1068.25902047967 -0.116714182219 -1068.32499336617 -0.065972886500 -1067.79292831421 0.532065051958 -1068.55429466283 -0.761366348611 -1068.58583171177 -0.031537048946 -1068.58842953307 -0.002597821295 -1068.58873299953 -0.000303466463 -1068.58878791439 -0.000054914856 -1068.58880050866 -0.000012594275 -1068.58890029758 -0.000099788917 -1068.58890025281 0.000000044768 -1068.58890074792 -0.000000495112 -1068.58890094707 -0.000000199153 -1068.58890099402 -0.000000046942 -1068.58890099498 -0.000000000967 -1068.58890099513 -0.000000000145 -1068.58890099519 -0.000000000061 -1068.58890099520 -0.000000000011 -1068.58890100 19 1.063914279077e+03 -5.933787095113e+03 2.087059319422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729728. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 1.76D+02 3.90D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 1.14D+02 2.56D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 3.80D-01 4.92D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.16D-04 9.47D-04. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 79 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 9.37D-09 7.23D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 5 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 6.02D-13 7.35D-08. 1 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.31D-16 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.205 8.250 149.263 -1.077 1.117 123.552 266.056 22.483 239.682 -7.874 1.136 245.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4028.400S Fri Mar 2 06:06:45 2018 -18.81738 -18.81551 -18.80684 -18.78121 -18.77568 -18.77199 -18.76939 -18.76227 -10.04178 -10.03952 -10.03366 -10.00678 -9.98022 -9.97559 -9.97242 -9.95436 -9.92939 -9.91249 -9.91199 -9.90975 -1.02192 -1.01421 -1.00750 -0.97927 -0.94506 -0.93960 -0.93354 -0.92286 -0.74676 -0.72404 -0.70091 -0.68230 -0.68119 -0.64377 -0.61008 -0.57875 -0.54667 -0.53364 -0.52913 -0.50767 -0.46238 -0.45666 -0.45182 -0.44291 -0.44032 -0.43442 -0.43142 -0.42629 -0.41651 -0.41101 -0.40487 -0.40256 -0.39768 -0.38721 -0.37824 -0.37664 -0.36740 -0.36640 -0.36115 -0.34984 -0.34398 -0.34295 -0.33609 -0.33314 -0.32477 -0.31120 -0.30358 -0.30040 -0.28198 -0.27702 -0.26502 -0.25452 -0.24071 -0.23768 -0.23320 -0.22946 -0.22142 -0.06156 -0.04835 -0.04663 0.01696 0.01868 0.05090 0.05773 0.07965 0.09077 0.09844 0.10204 0.10337 0.11034 0.11435 0.12013 0.12699 0.12922 0.13376 0.13535 0.13681 0.14624 0.14905 0.15371 0.16036 0.16474 0.16820 0.17203 0.17442 0.17534 0.18036 0.18440 0.19142 0.19442 0.20580 0.20961 0.22831 0.23361 0.23921 0.24260 0.24339 0.24621 0.25364 0.25941 0.26368 0.26490 0.26972 0.27131 0.27917 0.29184 0.29897 0.31225 0.31774 0.32688 0.33659 0.35610 0.36114 0.36352 0.37092 0.37289 0.37804 0.39447 0.40149 0.41332 0.41741 0.42948 0.44256 0.45357 0.47706 0.48081 0.49079 0.49486 0.51053 0.51879 0.53729 0.54114 0.55755 0.58645 0.60904 0.63203 0.64425 0.64814 0.66819 0.68266 0.70121 0.72281 0.75360 0.76109 0.78305 0.80091 0.81494 0.82615 0.82964 0.84373 0.85229 0.85846 0.87103 0.88178 0.88539 0.89696 0.90301 0.91271 0.93493 0.94715 0.95867 0.96666 1.00956 1.01608 1.03130 1.03933 1.04982 1.06555 1.07191 1.07518 1.08289 1.08817 1.09081 1.10547 1.10728 1.12893 1.13650 1.15124 1.19434 1.21222 1.22466 1.23707 1.25224 1.28750 1.29403 1.35658 1.38295 1.49703 1.63857 1.64736 1.66210 1.67225 1.72035 1.75025 1.78998 1.82551 22.35867 22.36735 22.37240 22.41017 22.50567 22.54197 22.56969 22.59776 22.60554 22.60711 22.61410 22.65078 41.48395 41.50177 41.51187 41.51996 41.52308 41.52611 41.53298 41.55177 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 36 37 38 O O O O O O O O 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 -0.239555 -0.283125 -0.274399 -0.272369 -0.257215 -0.248990 -0.252592 -0.250000 -0.111788 -0.081564 -0.081175 -0.111700 -0.338257 0.338680 0.337506 -0.503999 0.302378 -0.765802 -0.767624 -0.751212 0.300488 0.309960 0.255017 0.253391 0.279408 0.251381 0.195491 0.271082 0.230779 0.272493 0.244479 0.244865 0.246192 0.248697 0.263685 0.251788 0.249054 0.244554 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 20 O O O O O O O O C C C C C C C C C C C C -0.239555 -0.283125 -0.274399 -0.272369 -0.257215 -0.248990 -0.252592 -0.250000 0.188700 0.228396 0.173842 0.141691 0.192532 0.338680 0.337506 0.193353 0.302378 -0.003965 -0.009051 -0.005816 0.00000 -1.54561364e-01 2.13248425e-01 -3.88287753e-01 1.91204719e+02 8.25032609e+00 1.49263365e+02 -1.07670959e+00 1.11743942e+00 1.23551549e+02 -4.8748 0.0004 0.0007 0.0009 4.6337 7.3037 23.2469 29.7391 36.0067 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1230 29.7280 35.9307 44.5626 49.7753 57.7359 68.7352 75.2440 81.1605 87.3747 95.5721 100.9551 117.0371 136.4178 155.1378 157.4812 194.4665 228.9803 244.8249 261.5895 286.5707 296.8847 300.7438 347.6282 402.1438 412.6585 466.4321 473.6286 504.6616 547.8733 559.9432 561.0588 566.7585 579.3219 609.1201 622.7225 710.1152 734.5343 788.2939 804.3119 824.2226 846.8473 870.5073 894.3915 934.2067 959.8752 980.6573 993.3923 1001.1210 1008.0654 1020.3820 1026.0750 1042.3132 1042.9137 1044.1338 1051.7487 1059.2258 1100.6532 1124.0572 1147.3487 1154.8513 1179.5821 1195.4771 1204.0186 1226.6201 1233.6626 1247.3157 1269.2329 1290.9371 1311.4296 1320.1971 1336.5391 1360.3558 1369.2223 1384.0116 1384.7545 1385.0473 1435.8467 1450.5695 1453.1438 1453.5733 1453.9469 1454.5808 1454.9725 1455.5219 1456.0652 1475.5172 1656.6544 1657.1600 1666.8090 2964.8572 3006.1811 3006.3173 3007.7845 3023.0878 3042.0804 3045.3590 3067.1417 3070.4184 3084.7715 3100.0098 3101.1099 3101.2377 3122.7541 3132.7285 3141.8140 3142.0641 3142.4707 5.6591 4.5277 5.0107 1.2298 3.8203 4.0882 3.2973 1.2023 3.6498 3.8113 3.6011 1.1215 3.4849 1.4435 3.1862 4.1288 7.0495 6.0693 3.7983 4.1240 7.2851 4.6585 3.5902 4.2159 3.6417 3.6441 4.2158 3.0511 4.4626 4.4188 3.2675 3.3638 3.3579 5.7835 4.6987 5.4616 4.4395 5.7483 3.7606 4.9987 6.0073 5.5736 5.4867 3.9428 5.0288 4.1238 3.0790 2.0056 2.7069 2.4814 3.3435 4.5349 1.7015 1.6990 1.6677 2.2551 5.1019 2.4341 1.2777 3.4947 1.4253 3.1261 3.3432 3.4444 1.2376 1.2193 1.3768 1.3699 1.2490 1.2637 1.2180 1.3778 1.4011 1.3520 1.2539 1.2428 1.2446 1.1377 1.0833 1.0577 1.0595 1.0537 1.0539 1.0522 1.0581 1.0540 1.0541 9.5950 9.5492 10.2744 1.0383 1.0386 1.0384 1.0376 1.0870 1.0587 1.0840 1.0868 1.0846 1.0935 1.0955 1.0937 1.0937 1.1076 1.1042 1.1026 1.1025 1.1019 0.0018 0.0024 0.0038 0.0014 0.0056 0.0080 0.0092 0.0040 0.0142 0.0171 0.0194 0.0067 0.0281 0.0158 0.0452 0.0603 0.1571 0.1875 0.1341 0.1663 0.3525 0.2419 0.1913 0.3002 0.3470 0.3656 0.5404 0.4033 0.6696 0.7815 0.6036 0.6239 0.6355 1.1436 1.0272 1.2478 1.3190 1.8273 1.3769 1.9053 2.4045 2.3550 2.4497 1.8583 2.5858 2.2386 1.7446 1.1661 1.5984 1.4856 2.0510 2.8130 1.0891 1.0888 1.0712 1.4698 3.3725 1.7373 0.9512 2.7105 1.1200 2.5628 2.8151 2.9419 1.0971 1.0934 1.2620 1.3002 1.2264 1.2805 1.2507 1.4501 1.5277 1.4934 1.4151 1.4041 1.4067 1.3820 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