Gaussian 09 GINC-KIMIK2072 CBGUSER 000094887 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,5,6,4,8,9,10,11,3,7,12,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1;s3;s3;s7s8;s7s9;s1s2s4;s5;s6;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18201.inp" -scrdir="/scratch/" chk=000094887.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094887 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 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 13 13 13 14 14 14 7 12 12 6 8 9 5 12 15 16 13 17 18 14 19 20 10 11 10 21 11 22 23 24 25 26 27 28 29 30 1.3968 1.3935 1.2236 1.4912 1.3948 1.395 1.5265 1.5128 1.0956 1.0958 1.5199 1.0966 1.0967 1.5265 1.0973 1.0972 1.3773 1.3773 1.3949 1.0869 1.3948 1.0869 1.0855 1.0855 1.0947 1.0947 1.0945 1.0951 1.0945 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 8 5 5 5 12 12 15 4 4 4 13 13 17 3 3 3 14 14 19 1 1 10 3 3 10 3 3 11 7 7 8 7 7 9 1 1 2 5 5 5 25 25 26 6 6 6 28 28 29 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 8 9 9 12 15 16 15 16 16 13 17 18 17 18 18 14 19 20 19 20 20 10 11 11 10 21 21 11 22 22 8 23 23 9 24 24 2 4 4 25 26 27 26 27 27 28 29 30 29 30 30 112.9 120.0128 119.9862 120.001 111.9384 109.7795 109.6851 108.2189 108.0881 109.0676 111.517 109.9244 109.9703 109.346 109.2098 106.752 112.3683 109.9473 109.9573 109.36 109.362 105.6208 118.6743 118.7515 122.5741 119.9898 120.7223 119.2879 120.0008 120.713 119.2861 118.7204 121.2772 120.0025 118.7139 121.2787 120.0074 126.5739 108.0271 125.3991 110.9882 111.0131 110.2707 108.307 108.0772 108.0782 111.1977 110.1863 111.198 108.1134 107.918 108.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 8 8 8 9 9 9 6 6 9 9 6 6 8 8 12 12 12 15 15 15 16 16 16 5 5 15 15 16 16 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 11 11 1 1 10 10 3 3 21 21 3 3 22 22 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 7 7 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 10 11 2 4 14 19 20 14 19 20 10 21 10 21 11 22 11 22 13 17 18 13 17 18 13 17 18 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 23 8 23 9 24 9 24 7 23 7 23 7 24 7 24 89.9906 -89.9542 -0.0009 179.9977 -90.0353 32.018 147.9017 90.0015 -147.9452 -32.0615 -179.9586 0.1316 0.0045 -179.9052 179.9667 -0.1419 0.0035 179.895 -178.6197 59.9361 -57.3164 61.1793 -60.2649 -177.5173 -58.6469 179.9089 62.6565 178.9956 -1.0057 -59.8968 120.1019 58.0929 -121.9085 -60.1781 60.3365 -179.9121 61.6015 -177.884 -58.1326 178.0774 -61.4081 58.3433 -60.1481 179.9926 60.1397 177.4658 57.6065 -62.2464 62.2522 -57.607 -177.4599 -179.9479 0.0606 -0.0054 -179.9969 179.9558 -0.0584 0.0133 179.9991 -0.0037 179.9879 179.9074 -0.101 -0.0122 -179.9982 -179.9052 0.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6026 LenP2D= 19882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.60D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00177 0.00203 0.00347 0.00415 0.00670 0.01594 0.01806 0.02118 0.02165 0.02212 0.02262 0.02268 0.02324 0.02558 0.02826 0.03716 0.03898 0.04212 0.04527 0.04685 0.04896 0.05385 0.05557 0.05574 0.05595 0.05603 0.08044 0.09183 0.09414 0.12148 0.12854 0.13096 0.14823 0.15554 0.15833 0.15865 0.15994 0.16004 0.16035 0.16063 0.16141 0.16235 0.19265 0.21495 0.21674 0.21940 0.22434 0.23159 0.23862 0.24780 0.26249 0.26972 0.28676 0.29955 0.30452 0.31164 0.33643 0.33748 0.33969 0.33999 0.34041 0.34108 0.34141 0.34208 0.34247 0.34281 0.34287 0.34382 0.34546 0.35013 0.35156 0.35201 0.35403 0.35693 0.41938 0.42570 0.43198 0.44931 0.48542 0.51456 0.53623 0.71367 0.79466 RFO step: Lambda=-1.25721881D-08. 1 2 3 0.00128578 0.00000112 0.00000000 0.00000086 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.70680 2.66712 2.35918 2.87628 2.67711 2.68345 2.91340 2.87261 2.09177 2.09553 2.91544 2.09058 2.08937 2.93459 2.09133 2.09208 2.67273 2.66992 2.67203 2.07306 2.66167 2.07260 2.05991 2.06789 2.09094 2.09109 2.08788 2.08848 2.08926 2.08822 2.18824 2.11559 2.11009 2.05701 1.97438 1.94166 1.92998 1.89065 1.87972 1.84153 1.95098 1.90752 1.90623 1.92168 1.92436 1.85028 1.96155 1.91707 1.91738 1.90145 1.90097 1.86268 2.19812 1.97488 2.11016 2.13305 2.08198 2.06814 2.11420 2.08717 2.08180 2.06484 2.10633 2.11201 2.08711 2.07539 2.12067 2.17755 1.89749 2.20812 1.94341 1.94129 1.93736 1.87948 1.87970 1.87976 1.93597 1.93565 1.93495 1.88799 1.87851 1.88879 0.00344 3.13888 0.01769 -3.11748 -1.59886 0.52103 2.56483 1.50814 -2.65516 -0.61136 3.10537 -0.03987 -0.00264 3.13530 -3.10647 0.04088 0.00166 -3.13418 -3.10193 1.04941 -0.96760 1.04845 -1.08339 -3.10040 -0.99192 -3.12376 1.14242 -3.02676 0.12140 -0.86570 2.28246 1.11817 -2.01685 -1.04379 1.05264 -3.13784 1.07991 -3.10684 -1.01414 3.11548 -1.07128 1.02143 -1.04023 -3.13863 1.04581 3.11418 1.01577 -1.08298 1.08862 -1.00979 -3.10854 3.13546 -0.00284 0.00045 -3.13785 -3.13717 -0.00109 -0.00138 3.13470 0.00161 3.13990 -3.13636 0.00193 0.00029 -3.13565 3.13615 0.00021 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00005 -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 -0.00002 0.00002 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 0.00001 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 0.00001 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 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00009 0.00003 -0.00005 0.00004 -0.00003 -0.00003 0.00001 0.00005 0.00000 -0.00001 0.00000 0.00003 0.00007 0.00001 0.00002 -0.00002 0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00006 -0.00005 -0.00001 0.00006 0.00005 -0.00014 0.00006 0.00005 0.00003 -0.00006 0.00000 0.00006 0.00004 -0.00001 -0.00004 -0.00006 0.00002 0.00003 0.00004 -0.00003 -0.00003 -0.00003 0.00012 -0.00015 0.00003 -0.00005 -0.00002 0.00007 -0.00004 0.00000 0.00004 0.00001 0.00009 -0.00010 -0.00001 -0.00004 0.00005 0.00005 0.00006 -0.00011 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00005 -0.00002 -0.00006 0.00003 0.00004 0.00005 0.00095 0.00090 0.00000 -0.00004 0.00065 0.00065 0.00066 0.00072 0.00071 0.00072 0.00014 0.00018 0.00008 0.00012 -0.00009 -0.00010 -0.00003 -0.00004 -0.00034 -0.00037 -0.00036 -0.00034 -0.00037 -0.00036 -0.00021 -0.00024 -0.00023 -0.00122 -0.00126 -0.00133 -0.00137 -0.00136 -0.00140 -0.00105 -0.00104 -0.00106 -0.00098 -0.00097 -0.00099 -0.00107 -0.00107 -0.00109 0.00005 0.00005 0.00004 0.00002 0.00002 0.00000 0.00009 0.00009 0.00007 -0.00014 -0.00019 -0.00008 -0.00014 0.00017 -0.00006 0.00013 -0.00010 -0.00002 0.00004 -0.00006 0.00000 -0.00007 0.00017 -0.00007 0.00017 0.00003 0.00007 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00006 -0.00003 -0.00006 -0.00004 0.00007 -0.00010 0.00012 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00000 -0.00003 -0.00004 0.00007 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00068 0.00059 -0.00042 -0.00050 0.00114 0.00112 0.00114 0.00107 0.00105 0.00107 -0.00009 -0.00014 -0.00003 -0.00007 0.00006 0.00011 0.00000 0.00004 -0.00012 -0.00011 -0.00009 0.00009 0.00010 0.00012 0.00005 0.00006 0.00008 -0.00122 -0.00130 -0.00138 -0.00147 -0.00135 -0.00144 -0.00038 -0.00038 -0.00038 -0.00042 -0.00042 -0.00042 -0.00040 -0.00040 -0.00040 -0.00010 -0.00012 -0.00010 -0.00009 -0.00011 -0.00009 -0.00011 -0.00013 -0.00011 -0.00005 -0.00006 0.00005 0.00003 0.00000 0.00010 -0.00008 0.00002 0.00000 0.00002 0.00005 0.00007 0.00006 -0.00004 0.00001 -0.00009 0.00005 -0.00002 0.00002 -0.00005 0.00004 -0.00002 -0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00000 0.00001 0.00007 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00011 -0.00008 0.00005 0.00003 -0.00001 -0.00017 0.00013 -0.00005 0.00016 -0.00005 0.00001 0.00002 0.00004 0.00000 -0.00002 -0.00006 0.00000 0.00005 0.00003 -0.00005 -0.00002 -0.00002 0.00009 -0.00011 0.00003 -0.00001 -0.00004 0.00005 -0.00003 -0.00001 0.00004 -0.00001 0.00007 -0.00006 0.00000 -0.00005 0.00005 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00005 0.00003 0.00003 0.00003 0.00163 0.00149 -0.00042 -0.00054 0.00179 0.00177 0.00179 0.00179 0.00176 0.00179 0.00005 0.00004 0.00005 0.00004 -0.00003 0.00001 -0.00004 0.00001 -0.00046 -0.00047 -0.00044 -0.00025 -0.00027 -0.00024 -0.00016 -0.00018 -0.00015 -0.00244 -0.00257 -0.00271 -0.00283 -0.00271 -0.00284 -0.00143 -0.00143 -0.00144 -0.00140 -0.00140 -0.00141 -0.00147 -0.00147 -0.00149 -0.00005 -0.00007 -0.00006 -0.00008 -0.00009 -0.00009 -0.00002 -0.00004 -0.00004 -0.00018 -0.00026 -0.00003 -0.00011 0.00018 0.00004 0.00005 -0.00009 -0.00002 0.00006 -0.00001 0.00007 -0.00001 0.00013 -0.00005 0.00008 2.70686 2.66710 2.35920 2.87623 2.67715 2.68343 2.91340 2.87259 2.09183 2.09550 2.91542 2.09058 2.08938 2.93466 2.09134 2.09207 2.67272 2.66992 2.67200 2.07306 2.66168 2.07259 2.05991 2.06790 2.09094 2.09110 2.08789 2.08848 2.08925 2.08822 2.18814 2.11551 2.11013 2.05704 1.97437 1.94149 1.93011 1.89060 1.87988 1.84148 1.95098 1.90754 1.90627 1.92168 1.92434 1.85022 1.96155 1.91712 1.91740 1.90140 1.90096 1.86266 2.19821 1.97477 2.11018 2.13304 2.08195 2.06819 2.11417 2.08716 2.08184 2.06483 2.10640 2.11195 2.08711 2.07535 2.12072 2.17757 1.89752 2.20808 1.94342 1.94130 1.93735 1.87947 1.87971 1.87974 1.93594 1.93564 1.93490 1.88802 1.87854 1.88882 0.00507 3.14037 0.01727 -3.11802 -1.59706 0.52280 2.56662 1.50993 -2.65340 -0.60957 3.10542 -0.03983 -0.00259 3.13534 -3.10649 0.04089 0.00163 -3.13417 -3.10239 1.04894 -0.96804 1.04820 -1.08366 -3.10063 -0.99208 -3.12394 1.14227 -3.02920 0.11884 -0.86841 2.27963 1.11546 -2.01969 -1.04521 1.05121 -3.13928 1.07852 -3.10824 -1.01555 3.11401 -1.07275 1.01994 -1.04028 -3.13870 1.04574 3.11410 1.01567 -1.08307 1.08859 -1.00983 -3.10857 3.13528 -0.00310 0.00042 -3.13795 -3.13700 -0.00104 -0.00134 3.13462 0.00159 3.13996 -3.13637 0.00199 0.00028 -3.13552 3.13610 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000006 0.005443 0.001286 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.168175e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 13 13 13 14 14 14 7 12 12 6 8 9 5 12 15 16 13 17 18 14 19 20 10 11 10 21 11 22 23 24 25 26 27 28 29 30 1.4324 1.4114 1.2484 1.5221 1.4167 1.42 1.5417 1.5201 1.1069 1.1089 1.5428 1.1063 1.1056 1.5529 1.1067 1.1071 1.4143 1.4129 1.414 1.097 1.4085 1.0968 1.0901 1.0943 1.1065 1.1066 1.1049 1.1052 1.1056 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 8 5 5 5 12 12 15 4 4 4 13 13 17 3 3 3 14 14 19 1 1 10 3 3 10 3 3 11 7 7 8 7 7 9 1 1 2 5 5 5 25 25 26 6 6 6 28 28 29 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 8 9 9 12 15 16 15 16 16 13 17 18 17 18 18 14 19 20 19 20 20 10 11 11 10 21 21 11 22 22 8 23 23 9 24 24 2 4 4 25 26 27 26 27 27 28 29 30 29 30 30 125.3771 121.2145 120.8991 117.8579 113.1237 111.2491 110.5795 108.326 107.7001 105.5117 111.7827 109.2928 109.2187 110.1043 110.2576 106.0131 112.3883 109.8399 109.8575 108.945 108.9178 106.7236 125.9433 113.1525 120.9032 122.2149 119.2889 118.4959 121.1347 119.5859 119.2785 118.3065 120.6838 121.0094 119.5825 118.9114 121.5053 124.7644 108.7184 126.5161 111.3492 111.2276 111.0027 107.6864 107.6987 107.7021 110.9227 110.9047 110.8647 108.1736 107.6307 108.2195 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 12 12 7 7 8 8 8 9 9 9 6 6 9 9 6 6 8 8 12 12 12 15 15 15 16 16 16 5 5 15 15 16 16 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 11 11 1 1 10 10 3 3 21 21 3 3 22 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 7 7 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 10 11 2 4 14 19 20 14 19 20 10 21 10 21 11 22 11 22 13 17 18 13 17 18 13 17 18 1 2 1 2 1 2 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 23 8 23 9 24 9 24 7 23 7 23 7 24 7 0.197 179.8447 1.0134 -178.6182 -91.6077 29.8529 146.9539 86.4101 -152.1292 -35.0282 177.9248 -2.2844 -0.1514 179.6394 -177.9874 2.3423 0.0953 -179.5751 -177.7275 60.1269 -55.4391 60.072 -62.0736 -177.6396 -56.8327 -178.9783 65.4557 -173.4208 6.9558 -49.6012 130.7754 64.0664 -115.557 -59.8045 60.3119 -179.7848 61.8745 -178.0091 -58.1058 178.5038 -61.3798 58.5236 -59.6005 -179.8305 59.9203 178.4291 58.1991 -62.0501 62.3731 -57.8568 -178.1061 179.6484 -0.1628 0.0259 -179.7853 -179.7468 -0.0622 -0.0792 179.6053 0.0922 179.9027 -179.7002 0.1104 0.0168 -179.6593 179.6882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:13,14,5,6,4,8,9,10,11,3,7,12,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1;s3;s3;s7s8;s7s9;s1s2s4;s5;s6;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339001 0.000000 4.150767 4.693786 0.000000 2.352665 2.435250 6.306628 0.000000 3.719458 2.823196 7.333667 1.526479 0.000000 5.641929 6.032947 1.491163 7.777399 8.749267 0.000000 1.396809 2.683372 2.753958 3.634807 4.840927 4.245120 0.000000 3.658329 4.277919 1.394830 5.750493 6.786616 2.499968 2.385206 0.000000 3.658716 4.277905 1.394985 5.751113 6.795998 2.499766 2.384948 2.416063 0.000000 2.386278 3.292105 2.415861 4.434386 5.544011 3.781632 1.377317 1.394908 2.789583 0.000000 2.387173 3.292183 2.416007 4.435373 5.555612 3.781479 1.377251 2.789822 1.394768 2.415860 0.000000 1.393452 1.223627 4.864816 1.512810 2.518782 6.315487 2.325415 4.366449 4.366779 3.141175 3.141817 0.000000 4.870642 4.330905 8.731086 2.518334 1.519866 10.174038 6.127807 8.143272 8.161385 6.838833 6.860522 3.866962 0.000000 6.381291 6.212355 2.507276 8.276245 9.028369 1.526540 5.028748 3.335481 3.334944 4.560647 4.560168 6.766107 10.517941 0.000000 2.585345 3.113535 6.587374 1.095634 2.159277 8.061936 3.897477 6.200565 5.839949 4.920465 4.457717 2.127306 2.771683 8.654414 0.000000 2.568966 3.121089 6.577477 1.095794 2.158195 8.052852 3.884949 5.832094 6.188274 4.449077 4.906856 2.125733 2.750110 8.650225 1.784826 0.000000 4.040936 2.774539 7.339068 2.161841 1.096599 8.704109 5.011600 6.976852 6.673626 5.845152 5.479785 2.767781 2.148667 8.873679 2.495719 3.066675 0.000000 4.018548 2.750834 7.304728 2.162526 1.096737 8.668519 4.982926 6.631479 6.952774 5.438362 5.825892 2.748068 2.147029 8.838140 3.067588 2.510718 1.760299 0.000000 6.103979 6.657559 2.131678 8.289336 9.313301 1.097294 4.733199 2.641986 3.347215 4.009411 4.505409 6.864642 10.705973 2.155216 8.626444 8.432898 9.376152 9.174688 0.000000 6.104020 6.657649 2.131758 8.289590 9.318272 1.097233 4.732998 3.347197 2.641919 4.505275 4.009215 6.864778 10.715934 2.155196 8.442273 8.614524 9.215117 9.345281 1.748247 0.000000 4.530439 5.034871 2.162352 6.510161 7.486761 2.719472 3.368607 1.086856 3.405823 2.147169 3.876616 5.174823 8.823220 3.413122 7.055914 6.477848 7.748091 7.207965 2.464128 3.689249 0.000000 4.531142 5.034900 2.162409 6.511280 7.502046 2.718923 3.368385 3.405754 1.086874 3.876396 2.147038 5.175428 8.853174 3.411904 6.483732 7.043141 7.255823 7.729530 3.689043 2.463881 4.312023 0.000000 2.628047 3.484294 3.399596 4.318566 5.378608 4.652046 2.151230 2.153699 3.875099 1.085515 3.399479 3.239129 6.576815 5.364103 4.956360 4.098798 5.859633 5.145812 4.709430 5.448595 2.469407 4.961905 0.000000 2.629527 3.484424 3.399719 4.320415 5.399888 4.651757 2.151150 3.875294 2.153589 3.399458 1.085472 3.240262 6.616908 5.363301 4.104775 4.941301 5.194033 5.851653 5.448661 4.709147 4.962082 2.469305 4.295817 0.000000 5.035907 4.791660 8.994124 2.779867 2.167997 10.452728 6.340608 8.520389 8.284401 7.213593 6.933443 4.192079 1.094697 10.877184 2.583419 3.110725 2.507180 3.065745 11.026963 10.896019 9.284106 8.894919 7.055659 6.537248 0.000000 5.018329 4.777034 8.965374 2.781488 2.168295 10.422168 6.317805 8.237222 8.512295 6.885232 7.212176 4.178990 1.094678 10.846851 3.145085 2.561395 3.067030 2.504311 10.854178 11.006631 8.834125 9.288022 6.470099 7.075210 1.774683 0.000000 5.799214 4.911624 9.489804 3.468863 2.158807 10.896958 6.984071 8.912986 8.933822 7.653927 7.678284 4.670610 1.094460 11.118496 3.769009 3.753694 2.474075 2.473409 11.456736 11.468503 9.562733 9.597490 7.384168 7.429039 1.771932 1.771928 0.000000 6.287072 5.902081 2.782527 8.043769 8.706195 2.176827 4.998596 3.778346 3.161130 4.801999 4.333071 6.542497 10.206143 1.095121 8.362716 8.547422 8.426121 8.574673 3.074613 2.521316 4.100811 3.028267 5.687869 4.973319 10.519362 10.638458 10.760167 0.000000 7.444038 7.301143 3.449572 9.368478 10.119422 2.163679 6.076643 4.273682 4.273221 5.566842 5.566391 7.859114 11.611042 1.094548 9.735300 9.730824 9.952183 9.916167 2.476165 2.476169 4.198329 4.197207 6.336538 6.335755 11.968895 11.937549 12.203494 1.772752 0.000000 6.287063 5.901990 2.782539 8.043519 8.700810 2.176954 4.998829 3.161855 3.777910 4.333838 4.801685 6.542372 10.195553 1.095283 8.551028 8.361933 8.604223 8.385958 2.521370 3.074724 3.029794 4.099745 4.974477 5.687228 10.656710 10.478576 10.747461 1.771153 1.772824 0.000000 2.2586626 0.2520485 0.2482669 -9.90438 -9.90436 -9.90419 -9.90250 -9.90247 -9.89289 -9.88824 -9.88048 -9.87826 -1.03144 -0.95555 -0.79462 -0.73469 -0.71919 -0.68806 -0.67114 -0.64018 -0.58710 -0.56561 -0.54910 -0.52380 -0.51032 -0.44833 -0.44699 -0.43947 -0.42981 -0.41677 -0.39725 -0.38928 -0.38512 -0.37444 -0.37001 -0.36564 -0.35726 -0.33515 -0.33463 -0.31935 -0.31077 -0.30533 -0.29863 -0.29280 -0.29234 -0.28853 -0.26540 -0.23206 -0.23143 -0.21527 -0.04155 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4.556101 5.574012 3.872366 1.414348 1.413979 2.834621 0.000000 2.374719 4.336224 2.463459 4.713224 6.141692 3.858858 1.412862 2.810660 1.408495 2.459502 0.000000 1.411378 1.248424 5.282501 1.520118 2.555063 6.787379 2.526769 4.485317 4.947574 3.079711 3.724226 0.000000 4.935767 4.427125 9.149435 2.553885 1.542784 10.667067 6.320990 8.403762 8.609476 6.994970 7.244630 3.919159 0.000000 6.509014 7.469131 2.555142 8.816636 9.986777 1.552917 5.133217 3.425892 3.377660 4.660763 4.614039 7.491964 11.317129 0.000000 2.541218 3.210208 6.729666 1.106918 2.199799 8.236256 3.932177 6.220262 6.030910 4.897579 4.650423 2.143398 2.822970 8.783943 0.000000 2.646646 3.130171 6.789909 1.108908 2.192810 8.302202 4.007542 6.235189 6.139977 4.904805 4.780080 2.136690 2.787986 9.132075 1.763940 0.000000 4.049590 2.898304 7.901119 2.174339 1.106285 9.369498 5.223184 6.984650 7.606185 5.596661 6.364071 2.803839 2.185721 9.871422 2.544458 3.100303 0.000000 4.091549 2.758287 7.913343 2.172908 1.105647 9.386807 5.246801 6.952987 7.661993 5.558702 6.432969 2.766155 2.187204 10.142200 3.102925 2.556629 1.766680 0.000000 6.283238 6.952288 2.164440 8.547678 9.657319 1.106686 4.858891 2.700074 3.422207 4.097339 4.599942 7.133212 11.045734 2.179960 8.777057 8.718549 9.684238 9.586545 0.000000 6.238919 7.471267 2.164959 8.608211 9.902768 1.107079 4.861627 3.405298 2.719177 4.603101 4.102521 7.352109 11.160051 2.179896 8.685986 8.658814 10.028234 9.967266 1.776369 0.000000 4.688364 4.728752 2.175079 6.679861 7.572425 2.764106 3.418035 1.097018 3.426667 2.163998 3.907642 5.174520 9.047737 3.516627 7.040474 7.023422 7.496820 7.431287 2.490765 3.727576 0.000000 4.542086 6.376744 2.181120 6.868420 8.308513 2.766053 3.428976 3.427875 1.096774 3.931349 2.167431 5.876528 9.383685 3.436345 6.736964 6.868882 8.506073 8.583779 3.757946 2.532317 4.339216 0.000000 2.820158 2.230636 3.464989 4.345522 5.098346 4.745434 2.182221 2.185331 3.924676 1.090058 3.448336 2.828041 6.597111 5.474908 4.848451 4.804689 5.040421 4.947913 4.797371 5.546844 2.499115 5.021398 0.000000 2.530692 4.801253 3.461888 4.599513 6.112302 4.747252 2.165304 3.904717 2.189109 3.440200 1.094281 3.939785 7.024364 5.427164 4.364441 4.543657 6.422245 6.527892 5.563091 4.827265 5.001624 2.516837 4.338451 0.000000 5.076444 4.923963 9.309727 2.822474 2.201677 10.823136 6.484193 8.672562 8.659907 7.288430 7.274261 4.253091 1.106476 11.367671 2.640290 3.140530 2.557643 3.113941 11.298134 11.295836 9.385521 9.361535 6.999653 6.940847 0.000000 5.114523 4.842491 9.324104 2.824664 2.200203 10.842158 6.507364 8.649659 8.714356 7.261649 7.340319 4.230488 1.106555 11.609937 3.191933 2.603844 3.112017 2.554672 11.216887 11.245585 9.334811 9.438398 6.934096 7.045694 1.786813 0.000000 5.880587 5.031481 10.020779 3.517288 2.196080 11.527499 7.222716 9.182431 9.567385 7.768669 8.226744 4.741964 1.104859 12.157313 3.835765 3.808793 2.527608 2.532263 11.850944 12.071306 9.744303 10.381605 7.255490 8.066472 1.785585 1.785686 0.000000 6.366990 7.591127 2.821918 8.668204 9.905905 2.204252 5.080325 3.857167 3.179035 4.891044 4.358437 7.454174 11.155008 1.105174 8.502258 8.984462 9.790781 10.176579 3.105366 2.545543 4.199625 3.023539 5.789999 5.005988 11.102654 11.452295 12.036785 0.000000 7.589784 8.514242 3.512935 9.906956 11.073498 2.204338 6.200171 4.379155 4.339283 5.682352 5.641322 8.570887 12.412228 1.105590 9.884936 10.200498 10.957686 11.202058 2.518702 2.516294 4.314688 4.246384 6.461451 6.422033 12.471546 12.692928 13.248951 1.790513 0.000000 6.414512 7.082630 2.823451 8.611975 9.663728 2.203412 5.081338 3.251338 3.802635 4.419690 4.834661 7.241476 11.044434 1.105036 8.600087 9.046022 9.441154 9.806300 2.542705 3.104762 3.150477 4.110609 5.076776 5.724863 11.109507 11.427984 11.819159 1.783901 1.790920 0.000000 2.6771777 0.2265217 0.2148130 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= 166 166 166 166 166 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 5908 LenP2D= 19411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.46D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.147459507001 -616.127311536214 0.020147970787 -616.358604048937 -0.231292512722 -615.782553919871 0.576050129066 -616.463986474274 -0.681432554403 -616.507242064137 -0.043255589863 -616.509981510011 -0.002739445874 -616.510058859410 -0.000077349399 -616.510069935802 -0.000011076392 -616.509855932540 0.000214003263 -616.509856211190 -0.000000278650 -616.509856159493 0.000000051697 -616.509856283051 -0.000000123558 -616.509856297620 -0.000000014569 -616.509856298500 -0.000000000881 -616.509856298586 -0.000000000086 -616.509856298613 -0.000000000027 -616.509856299 17 6.143298728904e+02 -3.132476717462e+03 1.053752735092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72477531e-01 -3.79283424e-01 8.32491333e-03 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 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 -0.009989595 -0.005882682 0.000000778 0.018418299 0.026926643 -0.000433202 0.013885303 -0.000705774 -0.000055173 0.000949884 0.010166002 0.000430441 -0.000443731 0.002339620 0.000046307 0.010442715 -0.003672270 0.000192449 0.001454000 -0.007425762 0.000293987 -0.003117775 -0.000424980 0.008657280 -0.002910978 -0.000686193 -0.008599073 0.006323476 0.001398104 0.019990565 0.006295867 0.000586457 -0.019993839 -0.038723461 -0.020202001 -0.000037446 -0.003923468 0.000774292 -0.000227628 0.003772441 0.004947879 -0.000001955 -0.001078766 -0.007840946 -0.002778506 -0.001058966 -0.007832611 0.002721329 0.002941908 0.003983670 -0.003883269 0.003283435 0.003973302 0.003573748 0.002895248 -0.001544862 0.005689304 0.002931544 -0.001790909 -0.005643063 0.004523034 0.000519371 0.004522309 0.004560095 0.000347672 -0.004497063 -0.005553649 -0.001004779 0.003952461 -0.005526439 -0.001161884 -0.003991122 -0.003085650 -0.004717350 -0.005322557 -0.002745711 -0.004479186 0.005641033 -0.005902120 0.004131825 0.000025556 -0.002823350 0.003040227 -0.004873589 0.007022180 0.003050806 -0.000034013 -0.002815772 0.003186318 0.004633952 0.038723461 0.007808663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -616.524423825561 -616.524444350909 -0.000020525348 -616.524444380944 -0.000000030035 -616.524444389870 -0.000000008926 -616.524444443534 -0.000000053664 -616.524444444986 -0.000000001452 -616.524444445062 -0.000000000076 -616.524444445074 -0.000000000011 -616.524444445 8 6.133733925655e+02 -3.083846953309e+03 1.030010447757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 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 -18.816080 -18.767117 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0.00041 -0.00510 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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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 1.13233 0.85934 0.94604 0.89493 0.99052 1.22928 1.21897 0.16802 0.43978 0.40908 1.13253 0.85916 0.97693 0.85720 1.31468 1.02446 1.03989 0.43042 0.32288 0.26595 1.17442 0.81401 0.75798 0.39343 0.90623 0.80636 0.86104 -0.15709 0.05629 -0.10831 1.17425 0.81416 0.72662 0.64789 0.84940 0.91859 0.91681 0.06534 0.18851 0.18553 1.17428 0.81433 0.72456 0.60376 0.84066 0.90814 0.91043 0.03877 0.16658 0.15868 1.17426 0.81423 0.72181 0.68277 0.86280 0.89532 0.91468 0.11337 0.15723 0.19714 1.17446 0.81404 0.77298 0.32688 0.72715 0.87797 0.92141 -0.07314 0.10805 -0.00098 1.17439 0.81401 0.75039 0.56997 0.91517 0.81451 0.88017 0.07432 0.22075 0.18512 1.17439 0.81406 0.75176 0.54660 0.91851 0.81982 0.87360 0.10574 0.21207 0.15920 1.17435 0.81408 0.75154 0.54068 0.93304 0.81914 0.87487 0.04182 0.20921 0.16281 1.17436 0.81407 0.75012 0.55515 0.92235 0.82351 0.87857 0.07411 0.21924 0.19151 1.17470 0.81390 0.80772 0.27614 0.86227 0.75456 0.79830 0.06575 0.13330 0.09795 1.17425 0.81438 0.72429 0.68759 0.88118 0.91182 0.90940 0.15820 0.21380 0.20879 1.17428 0.81438 0.72741 0.67758 0.91101 0.88156 0.90259 0.20934 0.16943 0.20295 0.50636 0.25028 0.50534 0.25320 0.51269 0.27255 0.51216 0.26680 0.51381 0.27557 0.51347 0.27784 0.51559 0.25134 0.51594 0.24873 0.50695 0.19283 0.51217 0.23478 0.51076 0.28037 0.51061 0.28089 0.51082 0.26550 0.51080 0.26777 0.51127 0.27194 0.51052 0.26595 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 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 -0.288295 -0.224099 0.495648 -0.487099 -0.340201 -0.533626 0.351175 -0.398805 -0.375760 -0.321544 -0.402973 0.215417 -0.683709 -0.670528 0.243363 0.241459 0.214757 0.221038 0.210622 0.208687 0.233072 0.235333 0.300220 0.253047 0.208876 0.208497 0.223681 0.221437 0.216788 0.223523 0.00000 1.63679713e-01 -3.46500300e-01 -5.25989533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4160 -0.8807 -1.3369 1.6541 -68.6971 -85.7280 -84.8181 2.2732 3.3237 1.0818 11.0506 -5.9803 -5.0704 2.2732 3.3237 1.0818 14.8708 -36.1165 -24.7438 4.4661 -15.3901 -10.3050 15.1224 -15.0044 -9.6568 14.4120 -5908.6984 -325.9263 -392.7522 -59.6418 74.7472 -37.2153 -74.2136 96.0287 -67.2938 -1092.6067 -1103.2801 -117.3749 -17.1899 29.1658 -7.9468 0 -616.5244444 7.174E-9 6.26E-6 8.2158813,-4.4461922,-3.7696891,1.6900524,2.4711205,0.8043124 C01 [X(C12H16O2)] 0.1636797 -0.3465003 -0.5259895 @ -0.000007276 -0.000006306 -0.000018152 0.000010004 -0.000001954 -0.000002533 0.000004852 -0.000010097 0.000002374 0.000009691 -0.000021016 -0.000001266 -0.000003719 -0.000001707 0.000004815 -0.000008284 -0.000001257 0.000007673 0.000010625 -0.000010162 0.000012320 -0.000001572 0.000009559 -0.000008676 -0.000001387 -0.000000944 -0.000002084 -0.000009595 0.000008927 -0.000012416 0.000004121 0.000003313 0.000002250 -0.000013478 0.000010257 0.000015721 0.000002942 0.000002974 0.000000163 0.000003930 0.000011004 0.000000192 -0.000001643 0.000007434 -0.000001492 0.000001750 0.000001820 -0.000005010 -0.000001085 0.000001810 -0.000002765 -0.000002314 0.000001513 -0.000001609 0.000003034 -0.000007100 0.000001874 0.000000721 0.000005485 -0.000005548 0.000002045 -0.000000032 0.000002159 0.000002081 0.000002272 0.000000665 -0.000005352 -0.000007010 0.000005788 -0.000001563 0.000000781 0.000001371 -0.000002106 0.000003057 -0.000000781 0.000003091 -0.000005734 -0.000006621 0.000000748 -0.000005381 0.000003512 0.000000599 0.000003494 0.000002728 -0.000000177 0.000003594 0.000002242 -0.000000681 0.000001406 0.000003109 176.12719999999996 AuxInfo=1/0/N:13,14,5,6,4,8,9,10,11,3,7,12,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1;s3;s3;s7s8;s7s9;s1s2s4;s5;s6;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000094887 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,5,6,4,8,9,10,11,3,7,12,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1;s3;s3;s7s8;s7s9;s1s2s4;s5;s6;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2409.inp" -scrdir="/scratch/" chk=000094887-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 000094887 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 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 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 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 (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| 0.000113 0.000030 0.114425 0.031147 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.043184e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 823.9386726633 172 400 172 52 52 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 30 30 30 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 0 176.12719999999996 AuxInfo=1/0/N:13,14,5,6,4,8,9,10,11,3,7,12,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1;s3;s3;s7s8;s7s9;s1s2s4;s5;s6;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357954 0.000000 4.266118 5.352057 0.000000 2.383227 2.475445 6.609725 0.000000 3.769802 2.901850 7.835628 1.541708 0.000000 5.786887 6.777836 1.522060 8.130331 9.337833 0.000000 1.432379 2.956007 2.840248 3.774038 5.059889 4.361854 0.000000 3.786963 4.281605 1.416665 5.942069 6.987804 2.560963 2.428237 0.000000 3.687488 5.347455 1.420022 6.063081 7.443235 2.559876 2.438212 2.429703 0.000000 2.535826 2.906107 2.478306 4.556101 5.574012 3.872365 1.414349 1.413978 2.834620 0.000000 2.374719 4.336224 2.463458 4.713224 6.141693 3.858857 1.412862 2.810660 1.408495 2.459502 0.000000 1.411378 1.248424 5.282501 1.520118 2.555063 6.787379 2.526769 4.485317 4.947574 3.079711 3.724227 0.000000 4.935767 4.427126 9.149435 2.553885 1.542785 10.667067 6.320990 8.403762 8.609476 6.994970 7.244631 3.919159 0.000000 6.509014 7.469131 2.555143 8.816636 9.986777 1.552917 5.133217 3.425892 3.377660 4.660763 4.614039 7.491964 11.317130 0.000000 2.541218 3.210207 6.729666 1.106919 2.199799 8.236255 3.932176 6.220261 6.030910 4.897579 4.650424 2.143397 2.822971 8.783943 0.000000 2.646646 3.130171 6.789908 1.108908 2.192811 8.302202 4.007542 6.235189 6.139977 4.904806 4.780080 2.136690 2.787986 9.132075 1.763940 0.000000 4.049590 2.898304 7.901119 2.174339 1.106284 9.369497 5.223183 6.984650 7.606185 5.596661 6.364072 2.803839 2.185721 9.871423 2.544458 3.100303 0.000000 4.091549 2.758286 7.913342 2.172908 1.105647 9.386806 5.246800 6.952986 7.661993 5.558702 6.432970 2.766154 2.187204 10.142200 3.102924 2.556630 1.766680 0.000000 6.283239 6.952288 2.164440 8.547678 9.657319 1.106686 4.858892 2.700074 3.422207 4.097339 4.599942 7.133213 11.045735 2.179960 8.777057 8.718549 9.684239 9.586545 0.000000 6.238920 7.471268 2.164960 8.608212 9.902768 1.107080 4.861628 3.405299 2.719178 4.603102 4.102521 7.352110 11.160051 2.179896 8.685987 8.658815 10.028234 9.967266 1.776369 0.000000 4.688364 4.728752 2.175078 6.679860 7.572424 2.764106 3.418035 1.097017 3.426666 2.163997 3.907641 5.174520 9.047737 3.516627 7.040474 7.023422 7.496819 7.431286 2.490765 3.727576 0.000000 4.542085 6.376744 2.181120 6.868419 8.308513 2.766053 3.428976 3.427875 1.096774 3.931349 2.167430 5.876528 9.383685 3.436346 6.736964 6.868882 8.506072 8.583778 3.757946 2.532318 4.339216 0.000000 2.820158 2.230636 3.464988 4.345521 5.098347 4.745433 2.182221 2.185331 3.924675 1.090058 3.448336 2.828041 6.597111 5.474908 4.848450 4.804690 5.040421 4.947913 4.797371 5.546844 2.499115 5.021397 0.000000 2.530692 4.801253 3.461888 4.599513 6.112303 4.747251 2.165303 3.904716 2.189109 3.440200 1.094281 3.939785 7.024364 5.427164 4.364441 4.543657 6.422245 6.527892 5.563091 4.827265 5.001623 2.516837 4.338451 0.000000 5.076444 4.923963 9.309726 2.822475 2.201677 10.823135 6.484192 8.672561 8.659906 7.288430 7.274261 4.253090 1.106477 11.367671 2.640289 3.140529 2.557643 3.113941 11.298134 11.295836 9.385520 9.361534 6.999653 6.940847 0.000000 5.114523 4.842491 9.324104 2.824664 2.200203 10.842158 6.507364 8.649659 8.714356 7.261649 7.340320 4.230488 1.106554 11.609937 3.191933 2.603844 3.112017 2.554673 11.216887 11.245585 9.334810 9.438398 6.934096 7.045694 1.786813 0.000000 5.880588 5.031482 10.020779 3.517288 2.196080 11.527499 7.222716 9.182431 9.567385 7.768669 8.226745 4.741964 1.104860 12.157314 3.835766 3.808793 2.527608 2.532263 11.850944 12.071307 9.744304 10.381605 7.255491 8.066473 1.785585 1.785686 0.000000 6.366990 7.591127 2.821919 8.668204 9.905905 2.204252 5.080325 3.857167 3.179035 4.891043 4.358437 7.454174 11.155008 1.105174 8.502258 8.984462 9.790780 10.176579 3.105366 2.545544 4.199625 3.023539 5.789998 5.005988 11.102653 11.452295 12.036785 0.000000 7.589784 8.514242 3.512936 9.906956 11.073498 2.204338 6.200172 4.379156 4.339283 5.682352 5.641322 8.570888 12.412229 1.105590 9.884936 10.200498 10.957686 11.202057 2.518702 2.516294 4.314688 4.246384 6.461451 6.422033 12.471546 12.692928 13.248951 1.790513 0.000000 6.414513 7.082631 2.823452 8.611975 9.663729 2.203412 5.081339 3.251339 3.802635 4.419690 4.834661 7.241477 11.044435 1.105036 8.600087 9.046023 9.441154 9.806300 2.542705 3.104763 3.150478 4.110610 5.076776 5.724863 11.109507 11.427985 11.819160 1.783902 1.790920 0.000000 C12H16O2 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 0 176.12719999999996 AuxInfo=1/0/N:13,14,5,6,4,8,9,10,11,3,7,12,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:30OO1C3CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s1;s3;s3;s7s8;s7s9;s1s2s4;s5;s6;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6771777 0.2265217 0.2148130 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= 6786 NPrTT= 34272 LenC2= 5908 LenP2D= 19411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.46D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.180588455198 -616.130398173419 0.050190281779 -616.366448291253 -0.236050117834 -616.338395473838 0.028052817415 -616.481458292700 -0.143062818862 -616.523247897525 -0.041789604825 -616.523958115430 -0.000710217905 -616.524362067408 -0.000403951978 -616.524376718859 -0.000014651451 -616.524426899141 -0.000050180281 -616.524425992692 0.000000906449 -616.524427347015 -0.000001354323 -616.524427347489 -0.000000000474 -616.524427382692 -0.000000035203 -616.524427387080 -0.000000004388 -616.524427387128 -0.000000000048 -616.524427387149 -0.000000000021 -616.524427387 17 6.133735219728e+02 -3.083847195366e+03 1.030010573343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282533. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 3.02D+02 1.10D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 9.56D+01 2.60D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 3.09D-01 6.02D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.02D-04 1.22D-03. 48 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 9.51D-09 9.11D-06. 4 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 6.73D-13 7.90D-08. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 3.73D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.835 1.330 128.226 -1.258 1.406 81.562 303.219 8.598 274.348 -6.627 5.590 126.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1116.800S 2017-06-21T02:31:45.000+02:00 -18.81607 -18.76710 -10.03625 -9.96976 -9.91477 -9.91327 -9.90916 -9.90769 -9.90597 -9.90524 -9.90067 -9.89783 -9.88663 -9.88634 -1.01407 -0.94452 -0.78287 -0.73126 -0.71277 -0.67970 -0.66895 -0.63905 -0.59000 -0.55769 -0.54825 -0.52519 -0.50512 -0.45021 -0.43596 -0.43497 -0.42491 -0.40498 -0.39328 -0.39131 -0.37950 -0.37452 -0.36847 -0.36455 -0.34948 -0.33663 -0.32868 -0.31853 -0.31347 -0.30528 -0.30274 -0.29444 -0.29198 -0.29046 -0.28307 -0.22978 -0.22863 -0.20573 -0.05934 -0.04000 -0.02056 0.06025 0.08382 0.09362 0.09972 0.10268 0.10796 0.11173 0.12518 0.14247 0.14471 0.14787 0.14998 0.15680 0.16180 0.16509 0.17473 0.17678 0.18123 0.18497 0.18744 0.20140 0.21096 0.21587 0.22236 0.22447 0.23650 0.24937 0.25550 0.26496 0.27222 0.27343 0.27768 0.28610 0.30137 0.30773 0.31183 0.31534 0.33026 0.33584 0.33796 0.34726 0.36496 0.36617 0.37287 0.37850 0.39312 0.39875 0.40732 0.41522 0.41980 0.43287 0.44770 0.45413 0.45797 0.47180 0.48519 0.49563 0.51871 0.52416 0.53892 0.55342 0.59843 0.62797 0.63248 0.65161 0.67796 0.71701 0.72171 0.73663 0.76438 0.81374 0.82201 0.85602 0.87890 0.89651 0.90723 0.93243 0.94955 0.96033 0.97897 0.98117 1.01762 1.04116 1.05049 1.06007 1.07832 1.08053 1.09030 1.09471 1.10069 1.11398 1.11892 1.12296 1.17270 1.21024 1.25510 1.28017 1.34078 1.35643 1.44262 1.47578 1.66147 1.73389 22.29949 22.39552 22.51670 22.54568 22.57534 22.58090 22.62970 22.63757 22.65925 22.66387 22.70842 22.78118 41.50872 41.53865 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 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 -0.288410 -0.224240 0.495713 -0.487143 -0.340074 -0.533598 0.351217 -0.398910 -0.375694 -0.321631 -0.403056 0.215774 -0.683770 -0.670588 0.243353 0.241454 0.214734 0.221007 0.210631 0.208680 0.233111 0.235307 0.300213 0.253069 0.208884 0.208503 0.223688 0.221448 0.216795 0.223533 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 O O C C C C C C C C C C C C -0.288410 -0.224240 0.495713 -0.002336 0.095667 -0.114287 0.351217 -0.165799 -0.140387 -0.021418 -0.149987 0.215774 -0.042694 -0.008811 0.00000 1.73546277e-01 6.26153445e-01 3.76286648e-02 2.09834969e+02 1.32987632e+00 1.28225994e+02 -1.25813393e+00 1.40638214e+00 8.15616268e+01 -24.3625 -1.9740 0.0002 0.0005 0.0007 5.9337 13.9013 29.4968 35.1546 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.3991 29.1514 35.1388 40.7788 77.7078 85.8465 125.5606 184.3733 214.6598 230.2946 234.5111 271.0696 307.1677 350.3586 379.8581 402.8518 411.7266 502.0640 532.4424 553.7405 625.0421 691.9325 704.2393 733.5210 735.1153 785.6662 794.2404 838.3713 852.2596 865.1526 873.9388 927.7175 959.3596 968.8062 980.5216 1009.5004 1044.5334 1052.4801 1062.7682 1090.4113 1100.2627 1122.5310 1125.8928 1152.9202 1195.6518 1217.6819 1218.2002 1242.6012 1281.0141 1288.6150 1305.2412 1313.3836 1357.3939 1380.2754 1389.5711 1392.7257 1411.5581 1437.1871 1471.8118 1473.2828 1473.6481 1479.8199 1486.1390 1488.2056 1493.3334 1585.4049 1617.5989 1648.6965 2974.0419 2979.3188 2984.4098 2987.0633 3003.2108 3030.9748 3037.7743 3051.4969 3077.3073 3078.0321 3078.1453 3083.7769 3124.8769 3127.7524 3165.2002 3209.5738 1.9412 3.5526 2.9967 4.0056 3.2696 3.2463 3.9089 2.3669 1.8877 2.4783 1.0880 4.0418 3.6870 3.4529 2.8118 4.4620 3.0165 4.3691 2.8176 2.7620 6.8157 5.0069 5.6160 2.4175 1.3817 1.1872 4.9402 1.3565 1.4112 1.3212 3.1393 2.5621 1.3424 2.3753 1.3413 2.7980 1.4560 2.3476 2.0640 2.8258 1.7585 1.4692 1.9881 2.2494 1.3600 1.8246 1.7471 1.2559 1.1949 1.3358 1.2889 1.5145 1.6915 5.9324 1.1972 1.2138 3.0408 1.0864 1.0480 1.0588 1.0854 1.0426 1.0801 1.2415 1.8639 7.1131 6.5357 10.1154 1.0361 1.0349 1.0621 1.0600 1.0608 1.0969 1.1016 1.1003 1.0992 1.1002 1.1016 1.1012 1.0901 1.0903 1.0954 1.0941 0.0005 0.0018 0.0022 0.0039 0.0116 0.0141 0.0363 0.0474 0.0512 0.0774 0.0353 0.1750 0.2050 0.2497 0.2390 0.4266 0.3013 0.6489 0.4706 0.4990 1.5688 1.4124 1.6410 0.7664 0.4399 0.4318 1.8361 0.5617 0.6039 0.5826 1.4127 1.2992 0.7279 1.3135 0.7598 1.6800 0.9360 1.5321 1.3735 1.9795 1.2543 1.0908 1.4849 1.7616 1.1455 1.5940 1.5276 1.1425 1.1553 1.3069 1.2938 1.5392 1.8362 6.6590 1.3620 1.3871 3.5697 1.3222 1.3376 1.3541 1.3888 1.3452 1.4055 1.6200 2.4490 10.5339 10.0759 16.2000 5.3992 5.4124 5.5736 5.5723 5.6373 5.9374 5.9895 6.0363 6.1331 6.1415 6.1496 6.1700 6.2716 6.2844 6.4658 6.6402 0.0182 1.1026 0.8095 0.1065 0.9946 1.6046 0.6473 1.9969 0.5263 2.5824 0.0610 2.9907 7.4927 2.0214 0.3146 0.3769 0.1281 5.4382 4.9292 15.5075 0.9776 1.0043 7.0460 7.7349 7.6415 2.9792 0.8531 25.4738 50.3685 0.0180 2.2600 66.3666 2.0139 9.0132 1.2672 11.0020 7.7647 49.4315 33.9806 217.0112 44.2129 60.6960 231.3621 109.7862 74.4698 6.7342 14.7103 0.6980 19.5540 44.6816 1.2106 3.5454 24.2626 9.9266 9.0798 8.0136 6.8257 24.3195 13.4608 7.5994 3.8034 12.9752 15.1817 18.5831 106.5942 3.3551 3.1935 179.5174 39.1901 41.2660 7.4490 38.1175 22.0178 1.9695 8.0898 0.1099 53.0611 55.1796 78.7618 40.3057 18.8795 17.0720 5.8323 2.5890 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 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