Gaussian 09 GINC-KIMIK2034 CBGUSER 000226956 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,14,15,16,13,7,8,12,3,5,10,9,4,6,11,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:34OO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4;s4;;s6s9;s1s2s6;s6;s9;s7;s8;s12s13;s14s15;s9;s3;s3;s5;s5;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32275.inp" -scrdir="/scratch/" chk=000226956.chk nprocshared=4 mem=7500MB #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 000226956 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 12 12 13 13 14 14 15 15 16 17 18 18 18 5 11 11 4 5 19 20 7 8 21 22 10 11 12 14 23 15 24 10 13 18 25 16 26 16 27 17 28 17 29 30 31 32 33 34 1.4316 1.3682 1.2382 1.5095 1.5247 1.0977 1.0969 1.386 1.386 1.0959 1.0966 1.3949 1.4543 1.3949 1.3949 1.0863 1.3949 1.0863 1.395 1.395 1.4912 1.087 1.3947 1.087 1.3949 1.0868 1.3947 1.0861 1.395 1.0861 1.0861 1.086 1.0945 1.0954 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 19 3 3 7 1 1 1 3 3 21 10 10 11 4 4 14 4 4 15 10 10 13 6 6 9 1 1 2 6 6 16 9 9 16 7 7 17 8 8 17 12 12 13 14 14 15 9 9 9 32 32 33 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 5 19 20 19 20 20 7 8 8 3 21 22 21 22 22 11 12 12 14 23 23 15 24 24 13 18 18 9 25 25 2 6 6 16 26 26 16 27 27 17 28 28 17 29 29 13 30 30 15 31 31 32 33 34 33 34 34 116.8698 112.3461 108.8222 109.7744 109.6414 109.7934 106.2753 119.3529 119.365 121.2821 109.7619 109.0118 109.176 109.3431 110.5157 109.0064 120.0276 119.9985 119.9739 119.3625 121.166 119.4714 119.3554 121.2716 119.373 119.9908 120.0299 119.9793 120.0021 121.0041 118.9856 123.9817 111.579 124.4392 120.0051 120.9452 119.0495 120.0025 120.7136 119.2838 119.9996 120.0079 119.9925 120.0011 119.9968 120.0021 120.001 120.0043 119.9946 119.9993 120.0083 119.9924 110.0765 111.2415 111.07 108.638 108.734 106.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 5 5 19 19 20 20 4 4 4 19 19 19 20 20 20 3 3 8 8 3 3 7 7 11 11 12 12 10 10 12 12 10 10 11 11 4 4 23 23 4 4 24 24 13 13 18 18 10 10 18 18 10 10 10 13 13 13 6 6 26 26 9 9 27 27 7 7 28 28 8 8 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 13 13 13 13 18 18 18 18 18 18 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 21 22 2 6 7 8 7 8 7 8 1 21 22 1 21 22 1 21 22 14 23 14 23 15 24 15 24 9 25 9 25 1 2 1 2 16 26 16 26 17 28 17 28 17 29 17 29 6 25 6 25 16 27 16 27 32 33 34 32 33 34 13 30 13 30 12 30 12 30 15 31 15 31 14 31 14 31 -179.9988 -60.2599 58.7215 -0.005 -179.9395 -89.9782 89.9992 148.4159 -31.6067 32.4915 -147.5311 -61.7274 178.7362 58.7435 59.4098 -60.1266 179.8807 175.8137 56.2773 -63.7154 179.9857 0.1125 0.0088 -179.8644 -179.9857 0.0371 -0.0088 -179.986 179.983 1.0372 -0.0004 -178.9462 29.9577 -149.9765 -150.0589 30.007 -0.0009 -179.8196 -179.9843 0.1969 -0.0028 -179.9643 179.8726 -0.0889 0.0028 179.9481 179.9804 -0.0743 -0.0083 178.9588 -179.9482 -0.9811 0.0182 -179.8856 179.9582 0.0544 87.8025 -151.7245 -32.6791 -92.1374 28.3356 147.3809 0.0109 -179.9853 179.833 -0.1631 -0.0195 179.9766 179.8856 -0.1182 -0.0031 -179.9722 179.9584 -0.0106 0.0031 179.9722 -179.9422 0.0269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8838 LenP2D= 28660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.82D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00405 0.00509 0.00774 0.01100 0.01607 0.01638 0.01934 0.02137 0.02153 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02163 0.02167 0.02181 0.02210 0.02224 0.02246 0.02263 0.02343 0.04100 0.05114 0.05470 0.05588 0.06101 0.07185 0.07301 0.09423 0.11239 0.12937 0.13610 0.15593 0.15972 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16070 0.16159 0.20911 0.21895 0.22000 0.22002 0.22037 0.22591 0.23481 0.23645 0.23883 0.24959 0.25000 0.25047 0.25082 0.27118 0.30080 0.31093 0.32952 0.33905 0.33977 0.34113 0.34129 0.34194 0.34268 0.34415 0.34621 0.35168 0.35187 0.35233 0.35254 0.35266 0.35269 0.35277 0.35317 0.36074 0.38654 0.42342 0.42383 0.42646 0.43008 0.46405 0.46453 0.46476 0.46495 0.46618 0.47346 0.47778 0.49764 0.51071 0.88253 RFO step: Lambda=-4.55032633D-08. 1 2 3 0.00141516 0.00000142 0.00000000 0.00000129 0.00000003 0.00000003 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 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 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 2.81204 2.64499 2.37589 2.87768 2.90383 2.08908 2.09337 2.68091 2.67926 2.08872 2.08893 2.67965 2.81835 2.68045 2.67054 2.07453 2.67056 2.07258 2.67483 2.68331 2.87066 2.06865 2.66240 2.06883 2.67289 2.07324 2.67249 2.07114 2.67246 2.07136 2.07001 2.07077 2.09259 2.08656 2.08642 2.02038 1.98700 1.92930 1.92034 1.89034 1.86338 1.86868 2.10438 2.11010 2.06858 1.87257 1.89590 1.89352 1.95025 1.95701 1.89295 2.12922 2.09626 2.05769 2.10973 2.08597 2.08747 2.10889 2.08023 2.09407 2.06576 2.10844 2.10881 2.10910 2.07382 2.10023 2.13718 1.95831 2.18769 2.08484 2.07444 2.12391 2.11307 2.08166 2.08846 2.09591 2.09262 2.09464 2.09711 2.09245 2.09363 2.09730 2.09363 2.09226 2.08614 2.09815 2.09888 1.93598 1.94695 1.94627 1.87301 1.87158 1.88662 -3.04903 -0.93804 1.11641 0.03683 -3.10591 -1.45796 1.66618 2.69300 -0.46605 0.63271 -2.52634 -1.14704 3.05982 0.93029 1.00653 -1.06980 3.08386 3.01357 0.93724 -1.19229 3.11975 -0.02813 -0.00479 3.13052 -3.12215 0.01862 0.00233 -3.14008 3.13501 0.00251 -0.00133 -3.13383 0.08428 -3.05850 -3.06245 0.07796 -0.00515 3.13825 3.14148 0.00170 0.00381 3.13913 -3.13149 0.00383 0.00112 -3.13865 -3.13965 0.00377 0.00869 3.14105 -3.11307 0.01930 -0.00979 3.13315 3.11196 -0.02828 1.53854 -2.65762 -0.54623 -1.58272 0.50430 2.61569 0.00409 -3.13449 -3.13937 0.00524 0.00348 -3.14112 -3.13947 -0.00089 -0.00027 3.13751 -3.13559 0.00219 -0.00216 -3.13995 3.13760 -0.00018 0.00010 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 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 0.00055 0.00030 -0.00013 -0.00005 -0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00007 -0.00007 0.00003 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00019 -0.00004 0.00007 0.00005 -0.00007 0.00009 -0.00010 0.00000 -0.00003 0.00002 -0.00031 -0.00016 -0.00021 0.00020 0.00013 0.00032 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00006 -0.00013 0.00007 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00005 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00005 -0.00002 -0.00002 -0.00001 0.00093 0.00090 0.00107 -0.00031 -0.00039 0.00116 0.00113 0.00124 0.00120 0.00129 0.00125 -0.00060 -0.00032 -0.00097 -0.00059 -0.00031 -0.00097 -0.00070 -0.00042 -0.00108 -0.00002 0.00000 0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00008 -0.00013 -0.00012 -0.00008 -0.00007 0.00069 0.00060 0.00063 0.00055 0.00005 -0.00001 0.00010 0.00005 -0.00002 0.00006 -0.00004 0.00004 0.00002 0.00005 0.00009 0.00012 0.00002 0.00001 0.00001 0.00000 0.00006 -0.00003 0.00007 -0.00002 0.00143 0.00140 0.00143 0.00142 0.00139 0.00143 0.00003 0.00000 0.00009 0.00006 -0.00009 -0.00006 0.00001 0.00004 0.00003 0.00005 -0.00005 -0.00004 -0.00003 -0.00005 -0.00006 -0.00008 0.00007 -0.00003 0.00000 0.00003 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00004 0.00000 -0.00005 0.00011 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00005 -0.00002 -0.00002 -0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00000 0.00005 0.00002 0.00003 -0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00011 0.00013 0.00006 0.00007 0.00019 0.00019 0.00018 0.00019 0.00002 -0.00004 0.00001 -0.00010 -0.00015 -0.00010 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0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00004 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00013 0.00012 0.00002 0.00004 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00091 0.00093 0.00109 -0.00020 -0.00026 0.00123 0.00120 0.00143 0.00140 0.00147 0.00144 -0.00058 -0.00036 -0.00097 -0.00069 -0.00047 -0.00108 -0.00074 -0.00052 -0.00113 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00009 -0.00003 -0.00011 -0.00006 -0.00011 -0.00001 -0.00007 0.00070 0.00064 0.00066 0.00059 0.00002 -0.00002 0.00007 0.00003 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00009 0.00010 0.00001 0.00007 -0.00001 0.00005 -0.00001 0.00004 0.00000 0.00005 0.00251 0.00249 0.00248 0.00250 0.00248 0.00246 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00002 -0.00002 2.81265 2.64526 2.37576 2.87767 2.90378 2.08907 2.09339 2.68088 2.67923 2.08865 2.08886 2.67968 2.81834 2.68042 2.67053 2.07452 2.67055 2.07256 2.67480 2.68331 2.87063 2.06864 2.66241 2.06883 2.67286 2.07324 2.67248 2.07113 2.67245 2.07135 2.07001 2.07077 2.09259 2.08657 2.08640 2.02016 1.98693 1.92933 1.92040 1.89021 1.86358 1.86860 2.10435 2.11009 2.06861 1.87228 1.89576 1.89332 1.95047 1.95709 1.89325 2.12919 2.09624 2.05773 2.10971 2.08601 2.08746 2.10887 2.08024 2.09407 2.06577 2.10848 2.10875 2.10910 2.07383 2.10023 2.13719 1.95819 2.18781 2.08486 2.07447 2.12385 2.11307 2.08167 2.08845 2.09591 2.09263 2.09462 2.09710 2.09247 2.09361 2.09729 2.09366 2.09224 2.08615 2.09815 2.09888 1.93599 1.94695 1.94629 1.87299 1.87160 1.88660 -3.04813 -0.93711 1.11750 0.03663 -3.10617 -1.45673 1.66737 2.69443 -0.46466 0.63418 -2.52490 -1.14762 3.05946 0.92933 1.00584 -1.07026 3.08279 3.01283 0.93672 -1.19341 3.11975 -0.02816 -0.00476 3.13051 -3.12216 0.01854 0.00230 -3.14020 3.13495 0.00239 -0.00135 -3.13390 0.08499 -3.05786 -3.06179 0.07855 -0.00513 3.13823 3.14154 0.00172 0.00381 3.13912 -3.13146 0.00385 0.00112 -3.13863 -3.13956 0.00387 0.00870 3.14112 -3.11307 0.01935 -0.00980 3.13319 3.11196 -0.02823 1.54106 -2.65513 -0.54376 -1.58022 0.50678 2.61815 0.00406 -3.13451 -3.13935 0.00526 0.00350 -3.14111 -3.13950 -0.00093 -0.00031 3.13751 -3.13561 0.00221 -0.00213 -3.13995 3.13762 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000011 0.007304 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.122339e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 12 12 13 13 14 14 15 15 16 17 18 18 18 5 11 11 4 5 19 20 7 8 21 22 10 11 12 14 23 15 24 10 13 18 25 16 26 16 27 17 28 17 29 30 31 32 33 34 1.4881 1.3997 1.2573 1.5228 1.5366 1.1055 1.1078 1.4187 1.4178 1.1053 1.1054 1.418 1.4914 1.4184 1.4132 1.0978 1.4132 1.0968 1.4155 1.4199 1.5191 1.0947 1.4089 1.0948 1.4144 1.0971 1.4142 1.096 1.4142 1.0961 1.0954 1.0958 1.1073 1.1042 1.1041 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 4 5 5 19 3 3 7 1 1 1 3 3 21 10 10 11 4 4 14 4 4 15 10 10 13 6 6 9 1 1 2 6 6 16 9 9 16 7 7 17 8 8 17 12 12 13 14 14 15 9 9 9 32 32 33 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 5 19 20 19 20 20 7 8 8 3 21 22 21 22 22 11 12 12 14 23 23 15 24 24 13 18 18 9 25 25 2 6 6 16 26 26 16 27 27 17 28 28 17 29 29 13 30 30 15 31 31 32 33 34 33 34 34 115.7592 113.8468 110.541 110.0276 108.3084 106.7637 107.0672 120.572 120.8998 118.5209 107.2906 108.627 108.4906 111.7409 112.1282 108.4578 121.9955 120.1071 117.8968 120.8785 119.517 119.6035 120.8305 119.1883 119.9812 118.3593 120.8048 120.826 120.8424 118.8212 120.3343 122.4513 112.2031 125.3455 119.4523 118.8566 121.6911 121.0701 119.2701 119.6598 120.0868 119.8984 120.0139 120.1556 119.8883 119.9559 120.1662 119.9559 119.8777 119.5271 120.2154 120.2571 110.9234 111.5522 111.5133 107.3155 107.2337 108.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 5 5 19 19 20 20 4 4 4 19 19 19 20 20 20 3 3 8 8 3 3 7 7 11 11 12 12 10 10 12 12 10 10 11 11 4 4 23 23 4 4 24 24 13 13 18 18 10 10 18 18 10 10 10 13 13 13 6 6 26 26 9 9 27 27 7 7 28 28 8 8 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 13 13 13 13 18 18 18 18 18 18 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 3 21 22 2 6 7 8 7 8 7 8 1 21 22 1 21 22 1 21 22 14 23 14 23 15 24 15 24 9 25 9 25 1 2 1 2 16 26 16 26 17 28 17 28 17 29 17 29 6 25 6 25 16 27 16 27 32 33 34 32 33 34 13 30 13 30 12 30 12 30 15 31 15 31 14 31 14 -174.6968 -53.7455 63.9656 2.1101 -177.9555 -83.5347 95.4648 154.2976 -26.7029 36.2518 -144.7486 -65.7204 175.3147 53.3019 57.67 -61.2949 176.6923 172.6647 53.6998 -68.3131 178.7485 -1.6117 -0.2746 179.3653 -178.8863 1.0669 0.1334 -179.9134 179.6226 0.1436 -0.0765 -179.5555 4.829 -175.2389 -175.4655 4.4666 -0.2953 179.8085 179.9935 0.0972 0.2182 179.8592 -179.4213 0.2196 0.0642 -179.8313 -179.8886 0.2159 0.498 179.9691 -178.3655 1.1056 -0.561 179.5164 178.3023 -1.6203 88.152 -152.2702 -31.2968 -90.6834 28.8944 149.8678 0.2343 -179.5933 -179.8724 0.3 0.1992 -179.973 -179.8785 -0.0508 -0.0157 179.7661 -179.6562 0.1256 -0.124 -179.9057 179.7715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:18,17,14,15,16,13,7,8,12,3,5,10,9,4,6,11,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:34OO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4;s4;;s6s9;s1s2s6;s6;s9;s7;s8;s12s13;s14s15;s9;s3;s3;s5;s5;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301927 0.000000 2.418719 4.220762 0.000000 2.941538 4.911212 1.509517 0.000000 1.431567 2.718849 1.524728 2.520630 0.000000 2.334700 2.384270 4.739866 5.015425 3.662914 0.000000 3.965553 5.580526 2.500181 1.386033 3.333505 5.960660 0.000000 3.161454 5.353914 2.500287 1.385976 3.333812 4.805253 2.415986 0.000000 4.101479 4.761867 6.167244 5.970515 5.520655 2.416130 6.921804 5.208084 0.000000 2.732539 3.574029 4.861805 4.757944 4.140655 1.394877 5.714506 4.196700 1.395001 0.000000 1.368244 1.238152 3.692315 4.215474 2.385798 1.454321 5.079664 4.399199 3.747077 2.468000 0.000000 3.576254 2.914886 5.974324 6.378047 4.797981 1.394920 7.325207 6.170919 2.789850 2.416017 2.467370 0.000000 4.915302 5.048308 7.159647 7.153442 6.330894 2.789773 8.126489 6.489551 1.394970 2.416073 4.244094 2.415920 0.000000 4.925612 6.550844 3.782016 2.400559 4.558657 6.630190 1.394865 2.789826 7.186901 6.138307 5.964188 8.013271 8.479632 0.000000 4.304688 6.358866 3.782021 2.400423 4.558827 5.614260 2.789650 1.394865 5.555522 4.757628 5.396389 6.973779 6.926623 2.415986 0.000000 4.705654 4.289041 7.077276 7.327121 6.029152 2.415959 8.301350 6.898632 2.416156 2.789794 3.746426 1.394718 1.394932 8.842162 7.540693 0.000000 5.066005 6.896404 4.281355 2.771838 5.061300 6.477305 2.415854 2.416125 6.567267 5.715719 6.101727 7.855002 7.929360 1.394729 1.395021 8.494705 0.000000 5.036685 6.053186 6.758891 6.273066 6.391882 3.782049 7.157709 5.259432 1.491248 2.500404 4.967814 4.281098 2.499740 7.164470 5.268584 3.781660 6.292338 0.000000 2.668312 4.635815 1.097699 2.133725 2.157523 4.832057 3.338387 2.620933 6.101424 4.898010 3.965679 5.995266 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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 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 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 C 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0.72178 0.69510 0.89614 0.89770 0.91306 0.14500 0.14452 0.18876 1.17435 0.81395 0.75944 0.34565 0.84934 0.91606 0.84597 -0.00505 -0.18003 -0.02161 1.17434 0.81418 0.74927 0.58110 0.79047 0.85253 0.97431 0.02294 0.10077 0.18198 1.17426 0.81383 0.75845 0.40133 0.92619 0.92369 0.80351 -0.12757 -0.16042 0.21986 1.17434 0.81402 0.75198 0.53000 0.85147 0.93948 0.85121 0.16181 0.19462 0.16274 1.17435 0.81400 0.75472 0.52215 0.85537 0.92486 0.85935 0.21106 0.02780 0.24738 1.17436 0.81398 0.76014 0.34197 0.92939 0.91740 0.75712 -0.23882 -0.13440 0.20590 1.17433 0.81383 0.75152 0.57897 0.95737 0.92310 0.75750 0.21855 0.10909 0.22517 1.17451 0.81380 0.80464 0.20434 0.84124 0.88574 0.76857 0.10498 0.09858 0.14063 1.17435 0.81399 0.75339 0.54880 0.91943 0.95807 0.75397 0.06230 0.18677 0.22304 1.17437 0.81402 0.75526 0.53214 0.93351 0.93579 0.76005 0.11585 0.14895 0.23932 1.17438 0.81411 0.75667 0.50323 0.85052 0.92276 0.85089 0.20190 -0.04397 0.20102 1.17438 0.81411 0.75590 0.50640 0.84096 0.94169 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AuxInfo=1/0/N:18,17,14,15,16,13,7,8,12,3,5,10,9,4,6,11,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:34OO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4;s4;;s6s9;s1s2s6;s6;s9;s7;s8;s12s13;s14s15;s9;s3;s3;s5;s5;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329870 0.000000 2.436157 4.236700 0.000000 3.010489 5.027159 1.522802 0.000000 1.488065 2.735637 1.536643 2.563647 0.000000 2.400216 2.444282 4.824513 5.176812 3.770068 0.000000 4.029607 5.706144 2.555225 1.418675 3.360428 6.113374 0.000000 3.318857 5.569868 2.558628 1.417802 3.468469 5.065215 2.437951 0.000000 4.190092 4.905010 6.279989 6.222142 5.675769 2.464208 7.226216 5.532867 0.000000 2.775228 3.711792 4.923670 4.977301 4.260657 1.418012 6.005675 4.482468 1.415460 0.000000 1.399667 1.257266 3.734045 4.339065 2.446166 1.491406 5.202458 4.618944 3.841724 2.544828 0.000000 3.700468 2.892758 6.131270 6.549878 4.935290 1.418434 7.414492 6.473513 2.855225 2.457758 2.493153 0.000000 5.030382 5.120860 7.317200 7.392855 6.491006 2.817120 8.346248 6.837144 1.419944 2.434984 4.308041 2.447107 0.000000 5.024696 6.734913 3.858409 2.463249 4.618414 6.831107 1.413186 2.821119 7.588788 6.528689 6.135060 8.115339 8.756269 0.000000 4.474549 6.621056 3.860164 2.461913 4.698276 5.911075 2.819648 1.413198 5.996304 5.160294 5.649023 7.265576 7.330416 2.443632 0.000000 4.840778 4.299957 7.257731 7.534664 6.187511 2.441747 8.430014 7.237665 2.467769 2.822485 3.790365 1.408882 1.414431 8.989116 7.881126 0.000000 5.214204 7.145976 4.372904 2.850253 5.174667 6.744851 2.449676 2.450522 7.034255 6.159145 6.333762 8.050876 8.290840 1.414220 1.414207 8.738997 0.000000 5.128574 6.250610 6.866775 6.568343 6.564679 3.858643 7.571637 5.591205 1.519087 2.552148 5.096402 4.374022 2.556271 7.726277 5.795249 3.860574 6.915911 0.000000 2.633715 4.566684 1.105494 2.173110 2.156537 4.850085 3.430913 2.695317 6.096353 4.810897 3.932276 6.166068 7.172783 4.611246 4.091466 7.205806 4.878323 6.596386 0.000000 3.378757 4.817602 1.107766 2.168297 2.137839 5.773404 2.721925 3.398471 7.360932 5.988627 4.550946 7.014903 8.355454 4.105941 4.582755 8.209698 4.869447 7.973662 1.779916 0.000000 2.118190 2.601403 2.200277 3.522317 1.105304 4.074491 4.303909 4.434255 6.165365 4.774167 2.669081 5.061496 6.838516 5.628026 5.728936 6.377598 6.236389 7.166644 2.525840 2.454084 0.000000 2.116519 2.764407 2.205195 2.807489 1.105413 4.096375 3.141914 3.860606 6.088760 4.697342 2.741438 5.149117 6.825195 4.331414 4.879880 6.433723 5.078157 7.022819 3.096338 2.556427 1.793685 0.000000 4.375830 5.709244 2.757301 2.180001 3.385287 6.538419 1.097793 3.434481 7.936027 6.645158 5.439966 7.764555 8.962296 2.176005 3.917398 8.889847 3.441457 8.425452 3.764439 2.537169 4.163341 2.968033 0.000000 3.126493 5.453507 2.756969 2.174794 3.565047 4.666848 3.431451 1.096761 4.941124 3.952738 4.391737 6.073100 6.276961 3.917880 2.179236 6.754391 3.443701 4.949576 2.473878 3.712608 4.391739 4.206971 4.340230 0.000000 2.402575 4.007097 4.164855 4.065164 3.801934 2.169267 5.159076 3.435277 2.183340 1.094683 2.752993 3.440952 3.435043 5.653832 4.138620 3.916962 5.220029 2.769844 4.018532 5.264780 4.465528 4.318070 5.890687 2.873045 0.000000 4.041148 2.555414 6.392847 6.962339 5.038723 2.170110 7.742607 7.088227 3.949731 3.441229 2.668883 1.094777 3.450119 8.540034 7.952085 2.191818 8.639325 5.468471 6.507736 7.157652 4.991740 5.147370 7.946197 6.760882 4.330238 0.000000 6.100933 6.196214 8.345454 8.356973 7.570507 3.914219 9.304909 7.700855 2.177897 3.429505 5.405046 3.437888 1.097113 9.629296 8.087916 2.177172 9.064298 2.756946 8.163206 9.398869 7.925008 7.905729 9.964829 7.113188 4.344858 4.356366 0.000000 5.921486 7.430566 4.731850 3.452851 5.404756 7.690123 2.177706 3.917101 8.509447 7.463228 6.947447 8.915402 9.625288 1.096000 3.438456 9.807310 2.179878 8.665643 5.564354 4.813461 6.371654 4.953006 2.501812 5.013860 6.642007 9.276805 10.491356 0.000000 5.076190 7.245924 4.735084 3.451664 5.526041 6.186942 3.915748 2.177702 5.824090 5.219393 6.170491 7.498353 7.199582 3.438177 1.096114 7.932309 2.179338 5.351726 4.788062 5.526989 6.530011 5.789426 5.013492 2.507474 4.209535 8.294595 7.840795 4.346267 0.000000 5.820216 4.967986 8.249902 8.575207 7.103493 3.436658 9.434712 8.320618 3.455950 3.917853 4.665771 2.173959 2.178111 9.999104 8.955086 1.095404 9.778480 4.733210 8.211344 9.165544 7.209785 7.298799 9.846373 7.846252 5.012361 2.531049 2.503015 10.782948 9.003175 0.000000 6.203968 8.082180 5.468703 3.946058 6.235001 7.551222 3.443635 3.444524 7.613204 6.879945 7.255318 8.808435 8.859967 2.181880 2.182315 9.394357 1.095806 7.346442 5.954322 5.944912 7.307891 6.083109 4.346777 4.350127 5.975433 9.436362 9.552354 2.513919 2.513692 10.414517 0.000000 5.509954 6.656216 7.163119 6.651061 6.893800 4.342619 7.492386 5.631041 2.176078 3.071378 5.519356 4.865842 3.093184 7.458998 5.583248 4.356779 6.569017 1.107350 7.026248 8.264974 7.614640 7.212789 8.382205 5.166872 3.185575 5.937240 3.206417 8.324388 5.076244 5.189713 6.861112 0.000000 6.078841 7.051155 7.851370 7.616348 7.532780 4.617822 8.654530 6.616107 2.181540 3.429765 5.946268 4.893608 2.717281 8.809676 6.813985 4.113934 7.961131 1.104161 7.503674 8.953414 8.058322 8.031881 9.508619 5.908317 3.770775 5.973324 2.503935 9.752744 6.296486 4.811517 8.353698 1.781354 0.000000 4.901373 6.370396 6.333651 6.011549 6.255716 4.119951 7.098886 4.926139 2.181000 2.723128 5.146420 4.897163 3.426270 7.269754 5.164584 4.615412 6.402772 1.104088 5.952699 7.430444 6.875493 6.824963 8.001438 4.177026 2.538506 5.968949 3.744917 8.264052 4.661452 5.561593 6.869983 1.780360 1.787590 0.000000 0.6422188 0.2283397 0.1813000 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= 209 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8746 LenP2D= 28196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.61D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.399779324144 -768.427685322216 -0.027905998071 -768.599836448090 -0.172151125874 -768.037409955213 0.562426492877 -768.690935187284 -0.653525232071 -768.734933920978 -0.043998733694 -768.736916922023 -0.001983001046 -768.736969069880 -0.000052147857 -768.736983707191 -0.000014637311 -768.736989030555 -0.000005323364 -768.736988463468 0.000000567087 -768.736989344814 -0.000000881346 -768.736989351746 -0.000000006932 -768.736989394132 -0.000000042387 -768.736989395283 -0.000000001150 -768.736989395338 -0.000000000056 -768.736989395309 0.000000000030 -768.736989395 17 7.660011068326e+02 -4.221693200043e+03 1.471392011786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 983040000 MDV= 727989676 LenX= 727989676 LenY= 727944291 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40056804e-01 -8.25396611e-01 -4.55144766e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002006796 -0.020773728 -0.011749898 0.000260751 0.027834357 0.010433870 -0.001157530 -0.007187521 -0.004576384 -0.008388811 0.027824524 -0.014890658 0.019338655 0.018985257 -0.000715527 0.001416260 -0.004814453 -0.002190953 0.010429507 0.000449958 0.011607159 -0.006323692 -0.015308212 -0.005273445 0.003231907 -0.010747570 -0.002263190 0.004456811 -0.007267231 -0.000849183 -0.005852745 -0.002311005 0.001676791 -0.012357696 0.011849572 0.002255849 -0.010591924 -0.000482638 -0.000334345 0.008972850 0.000495367 0.010085448 -0.005113754 -0.010919782 -0.003338718 -0.008475412 0.003874638 0.000751730 0.004690617 -0.011568270 0.005670335 0.002175584 -0.007546415 -0.003958714 -0.003797432 0.001148384 -0.005251423 0.001323334 0.006926876 0.002376907 -0.002937557 0.007657252 0.000288640 0.001065318 0.003518654 0.005800315 0.001797231 0.006940741 0.000481651 -0.004222865 0.002585950 -0.004608566 0.005627647 0.001541368 -0.001077085 0.002295072 0.006198258 0.001082926 -0.003166900 -0.005957450 -0.000965687 0.004975447 -0.000135197 0.004755256 -0.002087432 -0.006355445 -0.002052032 -0.006001419 0.002155901 -0.000314129 0.002550832 -0.005770420 0.002743666 0.001927468 -0.006330310 0.005576076 -0.004214723 -0.004521672 -0.000727766 0.006147804 -0.001989739 -0.000448914 0.027834357 0.007691894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.752356000009 -768.752371400512 -0.000015400502 -768.752371015501 0.000000385011 -768.752371483357 -0.000000467857 -768.752371487431 -0.000000004074 -768.752371490774 -0.000000003343 -768.752371490824 -0.000000000050 -768.752371490878 -0.000000000054 -768.752371491 8 7.648038459435e+02 -4.166325003480e+03 1.444505472383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 983040000 MDV= 727989676 LenX= 727989676 LenY= 727944291 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -18.801307 -18.753844 -10.023869 -9.956660 -9.924361 -9.923263 -9.916202 -9.913212 -9.912263 -9.910917 -9.910690 -9.910398 -9.906850 -9.906542 -9.905692 -9.905338 -9.904128 -9.897319 -1.002173 -0.923976 -0.787646 -0.778587 -0.725876 -0.709317 -0.691432 -0.673630 -0.661167 -0.625406 -0.600341 -0.564897 -0.546772 -0.540146 -0.521652 -0.499775 -0.471877 -0.461156 -0.438859 -0.432721 -0.417959 -0.408835 -0.403265 -0.395691 -0.385933 -0.380570 -0.373649 -0.372434 -0.368698 -0.364740 -0.352249 -0.343782 -0.336405 -0.319825 -0.314127 -0.312663 -0.307745 -0.301559 -0.296616 -0.291228 -0.253373 -0.232980 -0.226331 -0.223828 -0.223030 -0.219214 -0.082339 -0.040912 -0.038412 -0.037009 0.006079 0.056212 0.083396 0.084787 0.093504 0.099650 0.100587 0.105237 0.116497 0.127319 0.134298 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1.465240 1.504140 1.674874 1.771208 22.283957 22.314033 22.487158 22.503816 22.545896 22.555066 22.559176 22.604170 22.625232 22.638385 22.664549 22.670768 22.675194 22.701953 22.777422 22.787447 41.520304 41.562278 29.115504 29.117144 15.956105 15.959038 15.953516 15.956236 15.956003 15.955137 15.955633 15.956055 15.954542 15.953487 15.956027 15.955871 15.956319 15.955127 15.955016 15.956058 2.478255 2.803707 1.501898 1.483289 1.532375 1.551020 1.605821 1.603266 1.664491 1.485384 1.645814 1.552936 1.425957 1.482346 1.471815 1.681252 1.226214 1.005976 1.419737 1.214492 1.351546 1.428465 1.355333 1.524434 1.888979 1.048091 1.207574 1.215583 1.275348 1.390291 1.301323 1.200150 1.283353 1.318035 1.189916 1.267647 1.583741 1.489663 1.374541 1.819145 2.234866 1.284556 1.460617 1.516992 1.771227 1.261644 1.786194 1.402660 1.384393 1.410901 1.901604 2.131309 1.179605 1.343189 1.267855 1.210193 1.472866 1.503782 1.215800 1.126046 1.172200 1.192514 1.240280 1.149718 1.222037 1.268497 1.307478 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57.409556 57.408518 57.409194 57.406775 57.401551 57.403339 57.393182 57.397904 57.383421 57.388330 57.394929 57.397184 57.382036 57.383021 105.849351 105.840055 7.648038459435D+02 PT2741.200S Mon Jan 8 15:07:13 2018 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.254013 -0.239314 -0.590393 0.501926 -0.241884 0.266883 -0.431670 -0.391053 0.472952 -0.509424 0.162981 -0.394113 -0.409258 -0.231529 -0.243286 -0.211903 -0.246830 -0.813863 0.224121 0.213099 0.231422 0.236454 0.241136 0.250191 0.276532 0.266916 0.242911 0.230781 0.230269 0.235950 0.232833 0.240877 0.224502 0.225797 0.00000 -9.92326 -9.91620 -9.91321 -9.91226 -9.91092 -9.91069 -9.91040 -9.90685 -9.90654 -9.90569 -9.90534 -9.90413 -9.89732 -1.00217 -0.92398 -0.78765 -0.77859 -0.72588 -0.70932 -0.69143 -0.67363 -0.66117 -0.62541 -0.60034 -0.56490 -0.54677 -0.54015 -0.52165 -0.49977 -0.47188 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18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85928 0.94871 0.90499 0.99919 1.18223 1.23629 0.18691 0.39088 0.44665 1.13253 0.85916 0.97465 0.86002 1.27958 1.05800 1.03821 0.44794 0.23419 0.37447 1.17423 0.81416 0.72123 0.70279 0.88949 0.89353 0.90575 0.13969 0.15116 0.18768 1.17442 0.81402 0.75819 0.38316 0.82969 0.90461 0.83976 0.01789 -0.18084 -0.04033 1.17445 0.81414 0.74997 0.60971 0.76933 0.83673 0.96715 0.03595 0.09817 0.18935 1.17434 0.81389 0.75403 0.45768 0.90007 0.90157 0.81088 -0.09062 -0.13816 0.19073 1.17440 0.81406 0.75143 0.55354 0.83373 0.93076 0.84660 0.16650 0.19518 0.14269 1.17441 0.81404 0.75454 0.54358 0.83677 0.91160 0.85947 0.21498 0.03764 0.23577 1.17443 0.81403 0.75817 0.38182 0.90702 0.89792 0.76617 -0.21291 -0.11568 0.17067 1.17438 0.81388 0.75080 0.59852 0.94044 0.90422 0.76592 0.19956 0.10527 0.23247 1.17461 0.81383 0.80395 0.24025 0.82682 0.88172 0.74131 0.08461 0.08263 0.15945 1.17440 0.81403 0.75407 0.56733 0.90074 0.94733 0.75878 0.05936 0.17001 0.21569 1.17442 0.81406 0.75550 0.55191 0.91579 0.91973 0.76530 0.12070 0.14097 0.22612 1.17442 0.81415 0.75613 0.51785 0.83604 0.91168 0.85444 0.20457 -0.03745 0.19254 1.17442 0.81415 0.75574 0.51907 0.82560 0.93393 0.84333 0.13379 0.13696 0.09172 1.17441 0.81414 0.75570 0.51739 0.93035 0.90622 0.77092 0.14019 -0.03033 0.23198 1.17442 0.81418 0.75505 0.53380 0.82901 0.92563 0.84797 0.14802 0.07874 0.13552 1.17419 0.81433 0.72328 0.73313 0.93254 0.87719 0.92220 0.24544 0.15997 0.22768 0.51087 0.26430 0.50984 0.28272 0.51231 0.25192 0.51260 0.25006 0.51636 0.25468 0.51598 0.25623 0.51248 0.21623 0.51057 0.21879 0.51581 0.24995 0.51619 0.25912 0.51641 0.25978 0.51562 0.25328 0.51597 0.25631 0.50663 0.25414 0.51003 0.26562 0.50996 0.26280 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.287527 -0.258761 -0.579712 0.499428 -0.244930 0.225597 -0.408878 -0.382808 0.458365 -0.485462 0.190812 -0.361706 -0.384509 -0.224368 -0.228720 -0.210986 -0.242333 -0.809948 0.224832 0.207444 0.235772 0.237344 0.228958 0.227793 0.271295 0.270642 0.234238 0.224692 0.223816 0.231097 0.227715 0.239226 0.224349 0.227234 0.00000 2.05259465e-01 -8.95231125e-01 -3.01498595e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5217 -2.2755 -0.7663 2.4571 -94.5559 -101.2306 -106.0395 10.5574 2.5501 -2.0990 6.0527 -0.6219 -5.4308 10.5574 2.5501 -2.0990 -68.0393 -35.1752 -0.1466 19.0425 0.1583 41.8498 13.3961 5.3727 -10.0175 -8.9433 -5491.5976 -1930.3633 -418.9586 29.4945 37.6787 23.8730 -38.0679 -34.2280 -2.7871 -1169.6760 -1033.5751 -382.5917 -13.9666 9.1211 -24.6369 0 -768.7523715 8.913E-9 2.244E-5 4.5000597,-0.4623773,-4.0376824,7.8491677,1.8959041,-1.5605387 C01 [X(C16H16O2)] 0.2052595 -0.8952311 -0.3014986 @ -0.000033315 -0.000101594 -0.000026767 0.000013004 -0.000056809 -0.000015493 -0.000009957 0.000010822 0.000014506 0.000010271 -0.000023518 0.000017834 0.000087590 0.000109012 0.000008493 -0.000001723 0.000011629 0.000002120 -0.000011655 0.000015842 -0.000011998 -0.000002910 0.000017466 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224.1699999999999 AuxInfo=1/0/N:18,17,14,15,16,13,7,8,12,3,5,10,9,4,6,11,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:34OO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4;s4;;s6s9;s1s2s6;s6;s9;s7;s8;s12s13;s14s15;s9;s3;s3;s5;s5;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000226956 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,17,14,15,16,13,7,8,12,3,5,10,9,4,6,11,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:34OO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4;s4;;s6s9;s1s2s6;s6;s9;s7;s8;s12s13;s14s15;s9;s3;s3;s5;s5;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-517.inp" -scrdir="/scratch/" chk=000226956-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 000226956 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000097 0.000025 0.133338 0.027855 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.342562e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1188.2633726750 212 496 212 64 64 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 34 34 34 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,14,15,16,13,7,8,12,3,5,10,9,4,6,11,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:34OO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4;s4;;s6s9;s1s2s6;s6;s9;s7;s8;s12s13;s14s15;s9;s3;s3;s5;s5;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329869 0.000000 2.436157 4.236700 0.000000 3.010489 5.027159 1.522802 0.000000 1.488065 2.735637 1.536643 2.563647 0.000000 2.400216 2.444282 4.824513 5.176812 3.770068 0.000000 4.029607 5.706144 2.555225 1.418676 3.360428 6.113374 0.000000 3.318858 5.569868 2.558628 1.417802 3.468469 5.065215 2.437952 0.000000 4.190092 4.905010 6.279988 6.222141 5.675769 2.464209 7.226216 5.532866 0.000000 2.775229 3.711792 4.923670 4.977301 4.260657 1.418012 6.005675 4.482468 1.415460 0.000000 1.399667 1.257265 3.734045 4.339064 2.446166 1.491406 5.202457 4.618944 3.841724 2.544828 0.000000 3.700468 2.892758 6.131269 6.549877 4.935290 1.418433 7.414492 6.473512 2.855224 2.457757 2.493153 0.000000 5.030382 5.120860 7.317200 7.392856 6.491006 2.817120 8.346248 6.837144 1.419945 2.434984 4.308042 2.447107 0.000000 5.024696 6.734912 3.858408 2.463249 4.618413 6.831107 1.413186 2.821119 7.588788 6.528689 6.135060 8.115339 8.756270 0.000000 4.474549 6.621056 3.860164 2.461912 4.698276 5.911075 2.819648 1.413197 5.996303 5.160294 5.649022 7.265575 7.330416 2.443633 0.000000 4.840778 4.299957 7.257731 7.534664 6.187511 2.441747 8.430014 7.237664 2.467769 2.822485 3.790365 1.408882 1.414431 8.989116 7.881125 0.000000 5.214204 7.145975 4.372904 2.850253 5.174667 6.744851 2.449676 2.450521 7.034255 6.159145 6.333761 8.050875 8.290840 1.414220 1.414207 8.738997 0.000000 5.128574 6.250609 6.866774 6.568343 6.564679 3.858644 7.571637 5.591205 1.519087 2.552148 5.096402 4.374021 2.556271 7.726277 5.795249 3.860573 6.915911 0.000000 2.633715 4.566683 1.105494 2.173111 2.156537 4.850086 3.430913 2.695318 6.096353 4.810898 3.932276 6.166068 7.172784 4.611247 4.091466 7.205806 4.878323 6.596386 0.000000 3.378757 4.817602 1.107766 2.168296 2.137839 5.773404 2.721925 3.398471 7.360932 5.988628 4.550945 7.014903 8.355455 4.105941 4.582755 8.209698 4.869446 7.973662 1.779916 0.000000 2.118190 2.601403 2.200276 3.522317 1.105303 4.074491 4.303908 4.434254 6.165364 4.774167 2.669081 5.061496 6.838517 5.628025 5.728936 6.377598 6.236388 7.166643 2.525840 2.454083 0.000000 2.116519 2.764407 2.205195 2.807488 1.105413 4.096375 3.141914 3.860605 6.088759 4.697342 2.741437 5.149116 6.825196 4.331414 4.879879 6.433723 5.078156 7.022819 3.096338 2.556427 1.793685 0.000000 4.375830 5.709244 2.757301 2.180001 3.385287 6.538419 1.097792 3.434481 7.936027 6.645159 5.439966 7.764555 8.962296 2.176005 3.917398 8.889847 3.441456 8.425452 3.764439 2.537169 4.163341 2.968033 0.000000 3.126493 5.453506 2.756968 2.174793 3.565047 4.666848 3.431450 1.096760 4.941125 3.952739 4.391737 6.073100 6.276962 3.917880 2.179236 6.754391 3.443700 4.949577 2.473877 3.712607 4.391738 4.206970 4.340230 0.000000 2.402575 4.007097 4.164855 4.065164 3.801935 2.169267 5.159076 3.435277 2.183339 1.094682 2.752993 3.440951 3.435043 5.653832 4.138620 3.916961 5.220029 2.769843 4.018533 5.264780 4.465528 4.318069 5.890687 2.873046 0.000000 4.041149 2.555414 6.392847 6.962339 5.038724 2.170110 7.742607 7.088227 3.949730 3.441229 2.668884 1.094777 3.450119 8.540034 7.952084 2.191817 8.639324 5.468470 6.507736 7.157653 4.991741 5.147370 7.946197 6.760882 4.330238 0.000000 6.100933 6.196214 8.345453 8.356973 7.570507 3.914220 9.304908 7.700854 2.177897 3.429504 5.405046 3.437888 1.097112 9.629296 8.087916 2.177172 9.064298 2.756945 8.163206 9.398869 7.925008 7.905729 9.964829 7.113188 4.344858 4.356365 0.000000 5.921486 7.430566 4.731850 3.452851 5.404756 7.690124 2.177706 3.917101 8.509447 7.463229 6.947447 8.915402 9.625288 1.096000 3.438456 9.807310 2.179879 8.665643 5.564354 4.813461 6.371654 4.953006 2.501813 5.013860 6.642008 9.276805 10.491356 0.000000 5.076190 7.245924 4.735084 3.451665 5.526041 6.186943 3.915748 2.177702 5.824091 5.219393 6.170491 7.498353 7.199583 3.438177 1.096114 7.932309 2.179337 5.351727 4.788063 5.526988 6.530011 5.789426 5.013492 2.507475 4.209536 8.294596 7.840795 4.346267 0.000000 5.820216 4.967986 8.249902 8.575207 7.103493 3.436658 9.434712 8.320618 3.455950 3.917853 4.665772 2.173959 2.178111 9.999104 8.955086 1.095405 9.778479 4.733210 8.211344 9.165544 7.209785 7.298798 9.846373 7.846252 5.012360 2.531048 2.503016 10.782949 9.003176 0.000000 6.203968 8.082180 5.468702 3.946058 6.235001 7.551222 3.443635 3.444524 7.613204 6.879945 7.255317 8.808435 8.859967 2.181880 2.182315 9.394357 1.095806 7.346443 5.954322 5.944912 7.307890 6.083108 4.346777 4.350127 5.975434 9.436362 9.552354 2.513918 2.513692 10.414517 0.000000 5.509955 6.656216 7.163118 6.651061 6.893800 4.342620 7.492386 5.631041 2.176079 3.071378 5.519357 4.865842 3.093185 7.458998 5.583247 4.356780 6.569016 1.107350 7.026248 8.264973 7.614640 7.212789 8.382205 5.166873 3.185575 5.937240 3.206417 8.324388 5.076244 5.189713 6.861112 0.000000 6.078841 7.051155 7.851370 7.616348 7.532781 4.617823 8.654530 6.616107 2.181541 3.429765 5.946269 4.893608 2.717281 8.809676 6.813984 4.113935 7.961131 1.104161 7.503675 8.953414 8.058322 8.031881 9.508619 5.908318 3.770775 5.973324 2.503935 9.752745 6.296487 4.811518 8.353699 1.781354 0.000000 4.901373 6.370395 6.333651 6.011549 6.255716 4.119952 7.098886 4.926138 2.181000 2.723128 5.146420 4.897163 3.426270 7.269754 5.164583 4.615412 6.402771 1.104089 5.952699 7.430444 6.875492 6.824963 8.001438 4.177026 2.538506 5.968949 3.744917 8.264053 4.661452 5.561594 6.869983 1.780360 1.787590 0.000000 C16H16O2 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 0 224.1699999999999 AuxInfo=1/0/N:18,17,14,15,16,13,7,8,12,3,5,10,9,4,6,11,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.1/rA:34OO1CC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4;s4;;s6s9;s1s2s6;s6;s9;s7;s8;s12s13;s14s15;s9;s3;s3;s5;s5;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6422189 0.2283397 0.1813000 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= 9870 NPrTT= 50512 LenC2= 8746 LenP2D= 28196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.61D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -768.437317764166 -768.434087037046 0.003230727120 -768.606908582118 -0.172821545072 -768.128549542028 0.478359040089 -768.714680049045 -0.586130507017 -768.750159659218 -0.035479610173 -768.752277259133 -0.002117599915 -768.752336689020 -0.000059429887 -768.752344119465 -0.000007430445 -768.752359589042 -0.000015469578 -768.752359292777 0.000000296265 -768.752359854660 -0.000000561883 -768.752359952843 -0.000000098183 -768.752359997126 -0.000000044284 -768.752359997936 -0.000000000810 -768.752359998006 -0.000000000070 -768.752359997989 0.000000000018 -768.752359998 17 7.648039393336e+02 -4.166325354072e+03 1.444505682065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736105. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 4.21D+02 9.55D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 1.42D+02 2.86D+00. 102 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 6.46D-01 6.38D-02. 102 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 1.74D-04 9.47D-04. 68 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 2.22D-08 1.26D-05. 7 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 2.32D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 9.59D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 486 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.359 -9.843 203.124 -7.971 5.373 113.015 334.885 -22.108 413.992 -19.459 27.219 207.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2273.800S Mon Jan 8 15:17:01 2018 -18.80130 -18.75384 -10.02387 -9.95666 -9.92436 -9.92326 -9.91620 -9.91321 -9.91226 -9.91092 -9.91069 -9.91040 -9.90685 -9.90654 -9.90569 -9.90534 -9.90412 -9.89732 -1.00217 -0.92397 -0.78765 -0.77859 -0.72587 -0.70932 -0.69143 -0.67363 -0.66117 -0.62541 -0.60034 -0.56490 -0.54677 -0.54015 -0.52165 -0.49977 -0.47188 -0.46116 -0.43886 -0.43272 -0.41796 -0.40883 -0.40326 -0.39569 -0.38593 -0.38057 -0.37365 -0.37243 -0.36870 -0.36474 -0.35225 -0.34378 -0.33640 -0.31982 -0.31412 -0.31266 -0.30774 -0.30156 -0.29662 -0.29123 -0.25337 -0.23298 -0.22633 -0.22383 -0.22303 -0.21921 -0.08234 -0.04091 -0.03841 -0.03701 0.00608 0.05622 0.08339 0.08479 0.09351 0.09965 0.10059 0.10524 0.11650 0.12732 0.13430 0.13594 0.13746 0.14501 0.14650 0.15358 0.15599 0.15908 0.16556 0.17745 0.18077 0.18575 0.19016 0.19952 0.21010 0.21586 0.22409 0.23644 0.24221 0.24362 0.25412 0.25770 0.26289 0.27242 0.27913 0.28325 0.28872 0.29247 0.29897 0.30930 0.31884 0.32162 0.33608 0.34606 0.34858 0.35296 0.35791 0.35992 0.36699 0.36938 0.37519 0.37659 0.38201 0.39012 0.39625 0.40002 0.40726 0.41077 0.41387 0.42022 0.42780 0.43486 0.44298 0.44961 0.46430 0.46868 0.47484 0.49198 0.49387 0.50947 0.51445 0.54393 0.54704 0.55374 0.55648 0.61113 0.61586 0.62184 0.62353 0.64081 0.64317 0.65664 0.67287 0.70516 0.71594 0.72596 0.73185 0.74873 0.77813 0.81867 0.86307 0.87241 0.88123 0.88799 0.90918 0.91387 0.92097 0.93088 0.95108 0.96510 0.97858 1.00398 1.02261 1.03206 1.03949 1.05414 1.07133 1.09761 1.10399 1.11300 1.13110 1.13841 1.15265 1.15555 1.18428 1.21478 1.24327 1.26008 1.27116 1.31981 1.36686 1.38399 1.46524 1.50414 1.67488 1.77121 22.28396 22.31404 22.48716 22.50382 22.54590 22.55507 22.55918 22.60417 22.62523 22.63839 22.66455 22.67077 22.67520 22.70196 22.77742 22.78745 41.52031 41.56228 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 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.287533 -0.258767 -0.579707 0.499378 -0.244894 0.225612 -0.408869 -0.382750 0.458403 -0.485501 0.190845 -0.361690 -0.384539 -0.224356 -0.228736 -0.211005 -0.242339 -0.809953 0.224830 0.207438 0.235765 0.237339 0.228959 0.227765 0.271296 0.270634 0.234243 0.224689 0.223820 0.231105 0.227719 0.239220 0.224345 0.227232 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 O O C C C C C C C C C C C C C C C C -0.287533 -0.258767 -0.147438 0.499378 0.228211 0.225612 -0.179910 -0.154984 0.458403 -0.214206 0.190845 -0.091056 -0.150296 0.000333 -0.004916 0.020100 -0.014619 -0.119156 0.00000 1.71864866e-01 9.01345264e-01 3.04232355e-01 2.02359169e+02 -9.84283781e+00 2.03123519e+02 -7.97081026e+00 5.37286801e+00 1.13015149e+02 -5.0895 -0.0008 -0.0007 -0.0005 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