Gaussian 09 GINC-KIMIK2069 CBGUSER 000254767 EM64L-G09RevD.01 13-Feb-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 220.1366999999999 0 1 AuxInfo=1/0/N:17,6,16,15,12,13,10,11,14,5,8,7,9,3,4,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1,15.1/rA:31OOO1O1CCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s5;;s1s4s8;s8;s8;s10;s11;s2;s12s13;s14;s16;s5;s6;s6;s6;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31912.inp" -scrdir="/scratch/" chk=000254767.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254767 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 5 5 5 6 6 6 8 8 8 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 5 9 7 14 7 9 6 7 18 19 20 21 9 10 11 12 22 13 23 15 24 15 25 16 26 27 28 17 29 30 31 1.4527 1.3917 1.3785 1.4609 1.2022 1.2088 1.5149 1.5339 1.1194 1.0997 1.0991 1.1 1.4779 1.4052 1.403 1.3957 1.093 1.3972 1.094 1.4002 1.0892 1.3989 1.0893 1.4963 1.1087 1.1073 1.0904 1.3301 1.0925 1.0814 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 1 1 1 6 6 7 5 5 5 19 19 20 2 2 3 9 9 10 1 1 4 8 8 12 8 8 13 10 10 15 11 11 15 2 2 2 16 16 26 12 12 13 14 14 17 16 16 30 1 2 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 9 14 6 7 18 7 18 18 19 20 21 20 21 21 3 5 5 10 11 11 4 8 8 12 22 22 13 23 23 15 24 24 15 25 25 16 26 27 26 27 27 13 28 28 17 29 29 30 31 31 117.6672 118.0609 105.1859 106.3734 109.8502 111.5754 113.4447 110.0584 111.0967 110.997 111.654 108.0776 108.1709 106.6565 122.7179 107.0961 130.1769 118.2416 121.27 120.4826 120.4789 109.9053 129.6032 119.5594 119.7127 120.7275 119.5524 119.6461 120.8011 120.0296 119.9241 120.046 120.0496 119.8596 120.0906 108.6022 109.5518 101.8353 112.6551 113.1374 110.4609 120.3252 119.8057 119.869 122.9219 114.4497 122.6282 123.0104 124.1411 112.8481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 14 14 7 7 7 1 1 1 7 7 7 18 18 18 1 1 6 6 18 18 10 10 11 11 9 9 11 11 9 9 10 10 8 8 22 22 8 8 23 23 10 10 24 24 11 11 25 25 2 2 26 26 27 27 14 14 29 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 5 5 5 9 9 7 7 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 6 7 18 4 8 3 5 16 26 27 19 20 21 19 20 21 19 20 21 2 3 2 3 2 3 1 4 1 4 12 22 12 22 13 23 13 23 15 24 15 24 15 25 15 25 13 28 13 28 12 28 12 28 17 29 17 29 17 29 30 31 30 31 147.6745 -93.8434 25.2429 -4.7075 176.4656 -1.6843 179.3102 -97.1645 26.2585 143.2228 172.3623 -67.3511 51.5113 57.4371 177.7237 -63.4139 -67.557 52.7296 171.5921 173.8546 -5.0503 -71.9546 109.1405 54.9045 -124.0004 163.5306 -15.1573 -17.3349 163.9772 179.5706 -0.1767 0.429 -179.3183 -179.4546 0.3018 -0.3394 179.4171 -0.2404 179.9546 179.5043 -0.3007 0.0614 179.8871 -179.6922 0.1335 -0.0347 -179.8896 179.77 -0.0848 0.1252 179.9799 -179.7001 0.1547 -174.9874 4.8466 63.4712 -116.6948 -62.706 117.1281 179.9983 -0.2487 0.1776 179.9307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7360 LenP2D= 23803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.77D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00287 0.00454 0.00517 0.00678 0.01022 0.01744 0.01814 0.02044 0.02075 0.02091 0.02094 0.02104 0.02109 0.02113 0.02121 0.02369 0.02548 0.03027 0.03181 0.03983 0.05162 0.05657 0.05782 0.05871 0.06085 0.06439 0.07098 0.08021 0.12031 0.14124 0.15275 0.15876 0.15991 0.15998 0.16000 0.16000 0.16006 0.16017 0.16021 0.16064 0.16201 0.17123 0.19350 0.21804 0.22003 0.22070 0.22399 0.23579 0.24230 0.24710 0.25242 0.25396 0.25846 0.28150 0.29983 0.31239 0.31654 0.32150 0.32773 0.32971 0.33179 0.33677 0.33746 0.33874 0.34400 0.34476 0.34648 0.34777 0.34900 0.34920 0.35394 0.35848 0.36166 0.36858 0.40618 0.41484 0.41833 0.45223 0.45663 0.45839 0.46885 0.49806 0.51657 0.59773 0.87764 1.00988 RFO step: Lambda=-5.82809622D-09. 1 2 0.00074894 0.00000031 0.00000019 0.00000001 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 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 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 2.79312 2.66039 2.63174 2.85059 2.35689 2.37216 2.89923 2.90846 2.08745 2.08391 2.08376 2.08479 2.81197 2.68250 2.68201 2.66335 2.06930 2.66567 2.06593 2.67541 2.06974 2.67471 2.06992 2.84676 2.08866 2.07970 2.07090 2.56256 2.07465 2.07023 2.07387 2.01572 2.02442 1.86076 1.91363 1.90852 1.95068 1.94961 1.88049 1.91563 1.91511 1.93121 1.90197 1.90331 1.89623 2.17386 1.89448 2.21451 2.05757 2.13115 2.09446 2.13164 1.95641 2.19501 2.09420 2.07074 2.11824 2.09041 2.08157 2.11120 2.09434 2.09336 2.09549 2.09740 2.09185 2.09394 1.94195 1.87274 1.80726 1.94276 1.95868 1.93432 2.09557 2.09380 2.09382 2.15536 2.02262 2.10494 2.12163 2.12406 2.03748 2.92654 -1.24206 0.81612 -0.04671 3.11117 0.01766 3.13282 -1.43500 0.69404 2.74073 3.14013 -1.05346 1.03877 1.04935 3.13895 -1.05201 -1.05911 1.03048 3.12271 2.89893 -0.26988 -1.32484 1.78953 0.82337 -2.34544 3.10297 -0.02163 -0.04312 3.11547 3.13975 0.00121 0.00256 -3.13598 -3.13939 -0.00332 -0.00239 3.13368 -0.00069 -3.14085 3.13776 -0.00239 0.00035 3.13946 -3.13562 0.00349 -0.00135 -3.14069 3.13881 -0.00054 0.00152 3.14087 -3.13759 0.00176 -1.99148 1.17466 2.20381 -0.91323 0.02445 -3.09260 -3.11196 0.02179 0.00397 3.13773 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 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 0.00001 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0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00001 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 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00007 0.00009 -0.00001 -0.00011 0.00000 0.00011 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00002 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 0.00007 0.00000 0.00000 0.00001 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00010 0.00004 0.00005 0.00003 -0.00002 -0.00001 0.00092 0.00079 0.00097 -0.00019 -0.00017 -0.00004 -0.00019 0.00062 0.00067 0.00068 0.00012 0.00012 0.00011 0.00012 0.00012 0.00011 0.00006 0.00006 0.00005 -0.00100 -0.00116 -0.00110 -0.00126 -0.00111 -0.00126 -0.00055 -0.00052 -0.00058 -0.00056 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00005 0.00000 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00006 -0.00004 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00004 0.00001 -0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 -0.00003 -0.00003 0.00005 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00006 -0.00003 -0.00002 0.00004 -0.00002 0.00022 0.00023 0.00023 -0.00003 -0.00007 0.00005 -0.00006 0.00004 0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00005 0.00006 0.00005 -0.00018 -0.00029 -0.00018 -0.00028 -0.00022 -0.00033 0.00002 -0.00003 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00012 -0.00016 -0.00010 -0.00019 -0.00012 0.00009 0.00001 0.00003 -0.00006 0.00001 -0.00003 -0.00008 -0.00006 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00008 0.00011 0.00003 -0.00011 -0.00003 0.00008 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00006 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00006 0.00000 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00114 0.00103 0.00120 -0.00022 -0.00024 0.00001 -0.00024 0.00066 0.00068 0.00068 0.00014 0.00014 0.00012 0.00012 0.00012 0.00010 0.00012 0.00012 0.00009 -0.00119 -0.00145 -0.00128 -0.00154 -0.00133 -0.00159 -0.00054 -0.00055 -0.00058 -0.00060 -0.00003 -0.00001 0.00001 0.00003 0.00005 0.00006 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00018 -0.00010 -0.00022 -0.00013 -0.00020 -0.00012 0.00011 0.00003 0.00002 -0.00005 2.79313 2.66035 2.63166 2.85053 2.35687 2.37217 2.89924 2.90843 2.08743 2.08391 2.08376 2.08480 2.81196 2.68250 2.68202 2.66335 2.06930 2.66566 2.06593 2.67541 2.06974 2.67472 2.06992 2.84682 2.08865 2.07970 2.07090 2.56256 2.07464 2.07023 2.07387 2.01571 2.02446 1.86068 1.91374 1.90855 1.95057 1.94959 1.88057 1.91566 1.91509 1.93122 1.90197 1.90331 1.89622 2.17389 1.89442 2.21452 2.05758 2.13114 2.09445 2.13162 1.95643 2.19501 2.09420 2.07073 2.11825 2.09041 2.08157 2.11119 2.09434 2.09336 2.09549 2.09739 2.09186 2.09394 1.94202 1.87274 1.80723 1.94274 1.95865 1.93433 2.09557 2.09379 2.09382 2.15535 2.02261 2.10496 2.12163 2.12408 2.03745 2.92769 -1.24104 0.81732 -0.04693 3.11093 0.01767 3.13258 -1.43434 0.69472 2.74141 3.14027 -1.05331 1.03889 1.04947 3.13907 -1.05191 -1.05900 1.03060 3.12280 2.89775 -0.27132 -1.32613 1.78799 0.82204 -2.34702 3.10243 -0.02218 -0.04370 3.11487 3.13972 0.00120 0.00257 -3.13595 -3.13934 -0.00326 -0.00238 3.13370 -0.00071 -3.14086 3.13773 -0.00243 0.00033 3.13945 -3.13565 0.00347 -0.00134 -3.14068 3.13881 -0.00053 0.00153 3.14087 -3.13758 0.00176 -1.99166 1.17456 2.20359 -0.91337 0.02424 -3.09272 -3.11186 0.02183 0.00399 3.13767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.003253 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.139759e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 5 6 6 6 8 8 8 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 5 9 7 14 7 9 6 7 18 19 20 21 9 10 11 12 22 13 23 15 24 15 25 16 26 27 28 17 29 30 31 1.4781 1.4078 1.3927 1.5085 1.2472 1.2553 1.5342 1.5391 1.1046 1.1028 1.1027 1.1032 1.488 1.4195 1.4193 1.4094 1.095 1.4106 1.0932 1.4158 1.0953 1.4154 1.0954 1.5064 1.1053 1.1005 1.0959 1.3561 1.0979 1.0955 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 1 1 1 6 6 7 5 5 5 19 19 20 2 2 3 9 9 10 1 1 4 8 8 12 8 8 13 10 10 15 11 11 15 2 2 2 16 16 26 12 12 13 14 14 17 16 16 30 1 2 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 9 14 6 7 18 7 18 18 19 20 21 20 21 21 3 5 5 10 11 11 4 8 8 12 22 22 13 23 23 15 24 24 15 25 25 16 26 27 26 27 27 13 28 28 17 29 29 30 31 31 115.4922 115.9904 106.6136 109.643 109.35 111.7658 111.7045 107.7443 109.7575 109.7275 110.6501 108.975 109.0516 108.6462 124.5527 108.5458 126.8819 117.8902 122.1057 120.0036 122.1339 112.0938 125.765 119.9889 118.6444 121.3665 119.7714 119.2652 120.9626 119.9968 119.9406 120.0625 120.172 119.8541 119.9738 111.2658 107.3 103.5483 111.3117 112.2241 110.8283 120.0671 119.9658 119.9669 123.4929 115.8879 120.6041 121.5603 121.6994 116.7388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 14 14 7 7 7 1 1 1 7 7 7 18 18 18 1 1 6 6 18 18 10 10 11 11 9 9 11 11 9 9 10 10 8 8 22 22 8 8 23 23 10 10 24 24 11 11 25 25 2 2 26 26 27 27 14 14 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 5 5 5 9 9 7 7 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 6 7 18 4 8 3 5 16 26 27 19 20 21 19 20 21 19 20 21 2 3 2 3 2 3 1 4 1 4 12 22 12 22 13 23 13 23 15 24 15 24 15 25 15 25 13 28 13 28 12 28 12 28 17 29 17 29 17 29 30 31 30 167.6787 -71.165 46.7603 -2.6762 178.2568 1.0119 179.4975 -82.2192 39.7658 157.0324 179.9162 -60.3588 59.5172 60.1234 179.8484 -60.2756 -60.6827 59.0423 178.9183 166.0966 -15.4628 -75.908 102.5326 47.1758 -134.3836 177.7872 -1.2391 -2.4706 178.503 179.8947 0.0696 0.1469 -179.6783 -179.8737 -0.1902 -0.1368 179.5467 -0.0397 -179.9574 179.7805 -0.1372 0.0201 179.8781 -179.658 0.2 -0.0772 -179.9485 179.8404 -0.0309 0.0871 179.9584 -179.7707 0.1006 -114.1034 67.303 126.2691 -52.3244 1.4006 -177.1929 -178.3023 1.2486 0.2276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:17,6,16,15,12,13,10,11,14,5,8,7,9,3,4,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1,15.1/rA:31OOO1O1CCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s5;;s1s4s8;s8;s8;s10;s11;s2;s12s13;s14;s16;s5;s6;s6;s6;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584209 0.000000 2.762031 2.266478 0.000000 2.259363 4.254094 3.780950 0.000000 1.452704 2.344413 2.485459 2.692238 0.000000 2.357562 2.966746 3.448755 4.018658 1.514866 0.000000 2.391551 1.378481 1.202193 3.400540 1.533905 2.521233 0.000000 2.349817 5.635343 4.290365 2.433733 3.709084 4.644086 4.375174 0.000000 1.391723 4.346426 3.428956 1.208805 2.434089 3.595956 3.214965 1.477900 0.000000 3.632958 6.768393 5.507023 2.943122 4.885547 5.871750 5.583828 1.405158 2.474670 0.000000 2.708678 5.996608 4.344577 3.648768 4.142222 4.800476 4.640246 1.403021 2.511030 2.437847 0.000000 4.755582 8.001309 6.532287 4.331019 6.108145 6.982915 6.749286 2.420252 3.759188 1.395742 2.805452 0.000000 4.097251 7.363551 5.591878 4.837187 5.535310 6.115002 5.996168 2.419553 3.784020 2.804951 1.397172 2.427989 0.000000 4.819209 1.460928 2.729879 5.388934 3.731625 4.306277 2.434996 6.700214 5.506002 7.816669 6.968067 8.996631 8.273677 0.000000 4.938896 8.258519 6.567097 5.108871 6.377596 7.085157 6.922513 2.789669 4.267193 2.421680 2.422049 1.400155 1.398870 9.197497 0.000000 5.541030 2.401637 3.468422 6.545209 4.460103 4.578535 3.257619 7.576672 6.472474 8.809439 7.620858 9.920999 8.887542 1.496299 9.954848 0.000000 6.806730 3.668032 4.529871 7.763594 5.775694 5.881206 4.505621 8.759649 7.704692 9.982434 8.744261 11.056855 9.958479 2.484272 11.045281 1.330140 0.000000 2.113726 2.577845 3.206903 2.288487 1.119420 2.212983 2.187191 3.978009 2.534916 4.921376 4.727191 6.251327 6.101524 3.983211 6.749591 4.925160 6.226824 0.000000 3.334563 2.674007 3.801007 4.745010 2.168742 1.099708 2.763399 5.661073 4.507233 6.868730 5.852093 8.025421 7.179760 3.908125 8.159069 4.008645 5.276984 2.618008 0.000000 2.674153 3.920330 4.408216 4.136893 2.167035 1.099101 3.482411 4.686879 3.731409 5.786813 4.926919 6.870190 6.168145 5.314390 7.032613 5.623790 6.924266 2.524474 1.779749 0.000000 2.553939 3.466284 3.435066 4.607587 2.175881 1.099961 2.819370 4.710373 3.931569 6.036406 4.537977 6.998410 5.763128 4.618393 6.881214 4.650917 5.880736 3.126628 1.781497 1.763802 0.000000 3.996843 6.826578 5.835944 2.665875 5.036862 6.122136 5.780996 2.166009 2.669633 1.092999 3.424440 2.168343 3.897871 7.890658 3.417393 9.004034 10.188275 4.826430 7.041883 5.989753 6.467997 0.000000 2.363071 5.398033 3.710058 3.918115 3.670444 4.148321 4.039917 2.164179 2.729231 3.425240 1.093974 3.899350 2.171222 6.326630 3.418888 6.816096 7.918681 4.468635 5.163008 4.420122 3.707292 4.320949 0.000000 5.728432 8.899341 7.494505 5.014798 7.029377 7.939047 7.690921 3.409078 4.630030 2.156684 3.894665 1.089224 3.414096 9.888933 2.161954 10.879656 12.012700 7.061477 8.967027 7.771032 8.016901 2.497585 4.988566 0.000000 4.738715 7.859649 5.991661 5.777729 6.128129 6.544236 6.487317 3.407730 4.665095 3.894200 2.157315 3.414637 1.089262 8.694276 2.161305 9.155161 10.162529 6.823912 7.586557 6.642558 6.021762 4.987116 2.499676 4.312808 0.000000 4.834801 2.108947 2.353467 5.284765 4.015026 4.827599 2.538550 6.426902 5.366730 7.497473 6.653550 8.606308 7.885379 1.108706 8.776807 2.178565 2.876770 4.327983 4.645602 5.852104 5.032253 7.610377 6.062669 9.481864 8.292416 0.000000 5.482300 2.005977 3.642036 5.698298 4.292021 4.906986 3.197688 7.319473 6.027410 8.332379 7.749266 9.578312 9.078354 1.107282 9.910144 2.183356 2.878571 4.267554 4.397014 5.816156 5.396614 8.269306 7.194514 10.408503 9.578288 1.820329 0.000000 6.000023 9.310281 7.551286 6.182038 7.444873 8.100778 7.962569 3.880064 5.357545 3.408084 3.409030 2.160357 2.159879 10.214952 1.090395 10.937538 11.996943 7.836413 9.181301 8.027087 7.837040 4.317284 4.319621 2.487519 2.488032 9.758617 10.949469 0.000000 5.165319 2.447822 3.499006 6.468109 4.084430 3.874153 3.134996 7.334006 6.263751 8.630989 7.287850 9.718520 8.553927 2.187602 9.683531 1.092484 2.128341 4.677927 3.250817 4.896915 3.838063 8.890072 6.413565 10.713300 8.772439 2.931430 2.937803 10.659881 0.000000 7.490332 4.521071 5.309272 8.637901 6.483678 6.380137 5.295934 9.494514 8.491042 10.768021 9.365714 11.801115 10.543178 3.484921 11.698558 2.122749 1.081427 7.014575 5.726201 7.400271 6.258659 11.034804 8.469080 12.788696 10.658178 3.895004 3.898547 12.623375 2.508379 0.000000 7.384661 4.162889 4.941771 8.098584 6.381054 6.679853 5.020371 9.199511 8.141503 10.350130 9.254434 11.428620 10.451180 2.773588 11.473703 2.133278 1.080746 6.734127 6.114999 7.726114 6.746556 10.500147 8.496149 12.342763 10.692352 2.918984 2.918639 12.420052 3.109986 1.801422 0.000000 1.2185001 0.1844452 0.1787951 -10.02761 -9.97825 -9.96196 -9.92451 -9.91594 -9.91571 -9.91456 -9.91303 -9.91244 -9.91182 -9.90039 -9.89871 -1.04138 -1.02770 -0.95840 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13234 0.85931 0.94395 0.90791 1.01172 1.18679 1.24482 0.20234 0.36105 0.43826 1.13234 0.85934 0.94637 0.88711 1.01868 1.21896 1.20687 0.17285 0.42840 0.40118 1.13246 0.85920 0.97668 0.82929 1.27708 1.05222 1.08094 0.41354 0.34823 0.20711 1.13243 0.85923 0.97150 0.83912 1.25439 1.11054 1.05041 0.40520 0.30070 0.29696 1.17439 0.81399 0.74536 0.58342 0.70890 0.94173 0.92083 0.00682 0.06070 0.11798 1.17419 0.81430 0.72679 0.69254 0.93998 0.85274 0.94095 0.21996 0.11865 0.23527 1.17457 0.81389 0.80889 0.21582 0.82347 0.76986 0.87958 0.07265 0.15322 0.07468 1.17430 0.81389 0.75529 0.44604 0.89265 0.86579 0.87572 -0.05493 0.03377 -0.03160 1.17454 0.81380 0.80871 0.19291 0.88372 0.79396 0.80998 0.07903 0.10584 0.13737 1.17438 0.81401 0.75536 0.54632 0.91302 0.83066 0.87564 0.04738 0.19511 0.20866 1.17438 0.81398 0.75624 0.55761 0.94505 0.81981 0.85185 0.12487 0.17905 0.10651 1.17438 0.81413 0.75621 0.50941 0.92995 0.83553 0.85846 0.10672 0.16333 0.07493 1.17438 0.81412 0.75609 0.50789 0.91028 0.83788 0.87562 -0.03837 0.19321 0.19217 1.17437 0.81416 0.75148 0.63736 0.80777 0.89838 0.90472 0.08658 0.11214 0.15655 1.17442 0.81413 0.76001 0.51179 0.93253 0.82068 0.85767 0.12634 0.11816 0.10816 1.17446 0.81417 0.76778 0.41476 0.87985 0.90839 0.80844 0.05720 0.06264 0.14956 1.17439 0.81430 0.75336 0.56901 0.88665 0.94355 0.81275 0.16152 0.23010 0.22158 0.49813 0.22923 0.50807 0.25527 0.51009 0.24801 0.50898 0.25527 0.51289 0.22130 0.51088 0.21370 0.51826 0.24489 0.51815 0.24590 0.50397 0.24477 0.51037 0.24785 0.51810 0.24667 0.51330 0.25215 0.51819 0.25451 0.51909 0.25922 0.5405 -1.6266 -0.2432 1.7312 -73.8261 -96.6483 -101.0846 0.7201 2.0508 -0.2018 16.6936 -6.1287 -10.5649 0.7201 2.0508 -0.2018 -32.9273 -10.5524 -19.9678 15.4214 28.4739 -46.4572 -13.1532 -16.1166 -11.8711 -13.4255 -6125.6577 -554.1016 -760.6210 34.8842 -57.6026 48.3958 -15.7505 76.1393 -14.4022 -1175.4548 -1243.6557 -210.9615 58.0640 7.0932 35.3495 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 0 220.1366999999999 AuxInfo=1/0/N:17,6,16,15,12,13,10,11,14,5,8,7,9,3,4,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1,15.1/rA:31OOO1O1CCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s5;;s1s4s8;s8;s8;s10;s11;s2;s12s13;s14;s16;s5;s6;s6;s6;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.659817 0.000000 2.830104 2.337797 0.000000 2.331883 3.867769 3.310371 0.000000 1.478058 2.381548 2.495691 2.725737 0.000000 2.415604 3.060170 3.435407 4.205497 1.534204 0.000000 2.466350 1.392656 1.247214 3.035695 1.539090 2.544360 0.000000 2.402508 5.591763 4.229697 2.444063 3.759945 4.800622 4.356224 0.000000 1.407816 4.182846 3.197481 1.255293 2.440846 3.713509 3.048536 1.488031 0.000000 3.706373 6.514790 5.169393 2.895463 4.928007 6.106919 5.373621 1.419518 2.491070 0.000000 2.774267 6.279322 4.751792 3.713180 4.251061 4.905223 4.953740 1.419261 2.544292 2.458499 0.000000 4.851955 7.850921 6.336343 4.303842 6.184912 7.240978 6.650020 2.449767 3.792538 1.409382 2.833694 0.000000 4.184712 7.657397 6.001228 4.889913 5.661659 6.263485 6.316458 2.447917 3.827008 2.829528 1.410611 2.452690 0.000000 4.912993 1.508467 2.780649 4.853894 3.793744 4.429299 2.460929 6.607610 5.280211 7.404333 7.327744 8.710700 8.646153 0.000000 5.043748 8.352370 6.694474 5.128074 6.492722 7.308889 7.053787 2.826719 4.314051 2.446613 2.449514 1.415767 1.415397 9.266922 0.000000 5.579588 2.488618 3.272232 6.001209 4.495455 4.720947 3.188257 7.416301 6.190007 8.345699 7.907862 9.575123 9.197239 1.506440 9.959386 0.000000 6.792254 3.521925 4.619156 7.240020 5.603858 5.618334 4.428700 8.726557 7.464681 9.671082 9.196160 10.915582 10.498545 2.522463 11.293298 1.356051 0.000000 2.118211 2.517546 3.233763 2.506178 1.104629 2.197151 2.150649 4.042827 2.624658 5.023561 4.762661 6.351381 6.147717 3.975501 6.829153 4.930702 5.952728 0.000000 3.383785 2.778226 3.818807 4.840794 2.171100 1.102755 2.789489 5.779840 4.570593 7.030232 5.981082 8.225590 7.351591 4.068197 8.366373 4.268851 4.962934 2.539457 0.000000 2.655853 4.013616 4.380660 4.500210 2.170658 1.102676 3.496257 4.841851 3.911800 6.144988 4.833448 7.202162 6.124337 5.446396 7.194501 5.801823 6.652463 2.528553 1.795197 0.000000 2.662975 3.522048 3.345227 4.725774 2.182818 1.103225 2.804547 4.925677 4.043897 6.300611 4.782686 7.323302 6.070174 4.683799 7.226656 4.687228 5.602910 3.110450 1.796500 1.791895 0.000000 4.046181 6.333798 5.210575 2.555281 5.030070 6.364800 5.348728 2.168963 2.664160 1.095028 3.441066 2.189079 3.924295 7.142838 3.448381 8.229275 9.531443 4.940337 7.179559 6.468690 6.690324 0.000000 2.407153 5.911459 4.464901 4.015765 3.801605 4.159320 4.590582 2.174049 2.761652 3.443811 1.093244 3.926825 2.184445 7.012757 3.446231 7.438379 8.673748 4.474535 5.255840 4.071288 3.899853 4.333249 0.000000 5.829259 8.633904 7.158992 4.967234 7.097452 8.229058 7.493213 3.442572 4.664291 2.174125 3.928951 1.095260 3.445184 9.421882 2.181182 10.356993 11.697732 7.175725 9.182009 8.198301 8.356586 2.526043 5.022078 0.000000 4.826760 8.320941 6.627752 5.851405 6.276564 6.657640 6.963506 3.440870 4.714849 3.924877 2.174380 3.444727 1.095356 9.316651 2.179974 9.731464 11.000758 6.855184 7.757899 6.462013 6.331045 5.019638 2.518355 4.349518 0.000000 4.897703 2.118653 2.485021 4.519139 4.039802 4.941919 2.576773 6.240060 5.017115 6.890748 7.042496 8.158188 8.286661 1.105269 8.785220 2.168239 3.282324 4.252692 4.795164 5.947017 5.131998 6.575767 6.862698 8.799440 9.010465 0.000000 5.647062 2.065055 3.786869 5.343686 4.423482 5.039999 3.290309 7.332527 5.938651 8.051663 8.151154 9.402229 9.487770 1.100531 10.051532 2.175926 2.673490 4.356334 4.524515 5.976400 5.454262 7.678969 7.872522 10.060745 10.203047 1.815986 0.000000 6.112370 9.433031 7.716834 6.202941 7.570636 8.336100 8.123081 3.922590 5.409855 3.438858 3.441260 2.180648 2.180327 10.321705 1.095871 10.982408 12.318773 7.917073 9.406196 8.187490 8.207226 4.356522 4.352475 2.511802 2.510029 9.813344 11.120015 0.000000 5.285851 2.880228 2.864125 5.969936 4.411159 4.571237 3.096389 7.047916 5.964691 8.032912 7.388146 9.174037 8.616674 2.217844 9.436983 1.097856 2.135419 5.065095 4.311894 5.671651 4.296653 8.039831 6.873480 9.995353 9.073770 2.548070 3.129412 10.421937 0.000000 7.449341 4.436606 5.265601 8.106230 6.325432 6.161107 5.189747 9.407303 8.216754 10.408466 9.750038 11.600265 11.015156 3.523610 11.879022 2.143391 1.095518 6.786302 5.511901 7.186579 5.984355 10.346162 9.155862 12.415802 11.432501 4.197067 3.766325 12.876295 2.488392 0.000000 7.314636 3.791222 5.285054 7.551054 6.024296 6.087782 4.928456 9.259505 7.917110 10.146745 9.836971 11.445937 11.173393 2.782884 11.916405 2.146449 1.097447 6.185020 5.323091 7.062751 6.243557 9.911656 9.355731 12.189027 11.732862 3.610089 2.473479 12.965570 3.120514 1.867194 0.000000 1.2508620 0.1838373 0.1780733 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= 187 189 189 189 189 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7357 LenP2D= 23771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.05D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 189 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -803.281447908932 -803.228963721734 0.052484187198 -803.502056927275 -0.273093205541 -803.545362739712 -0.043305812437 -803.630145945077 -0.084783205365 -803.633436887671 -0.003290942594 -803.633682901658 -0.000246013987 -803.633747262992 -0.000064361334 -803.633757508218 -0.000010245227 -803.633845453953 -0.000087945734 -803.633845389913 0.000000064040 -803.633845705034 -0.000000315122 -803.633845783475 -0.000000078440 -803.633845808662 -0.000000025188 -803.633845810670 -0.000000002008 -803.633845810723 -0.000000000053 -803.633845810748 -0.000000000025 -803.633845810758 -0.000000000010 -803.633845811 18 8.007275776305e+02 -4.154465952983e+03 1.411797896626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.12652276e-01 -6.39938213e-01 -9.56804968e-02 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005796284 -0.014683194 -0.008113163 0.003042085 -0.004082139 0.019281276 -0.025252173 0.015188706 -0.062946463 0.007510324 0.055850429 0.043456841 -0.002816447 0.004271812 -0.000903020 0.008056027 -0.012072737 0.006373405 0.015356881 -0.010395227 0.056436190 0.004003670 0.005603444 0.006387911 -0.008893960 -0.041713859 -0.034439844 0.000325285 0.006839335 0.006689411 0.008479292 -0.008264975 -0.005312402 -0.007986478 0.005684147 0.003749236 0.000992914 -0.006159463 -0.007343784 -0.000180649 0.011797195 0.006324815 -0.010918926 -0.001009966 -0.005173781 -0.010776611 -0.001567599 0.006291341 0.019646093 -0.002996664 -0.013149049 0.002868709 -0.004615031 -0.008152333 0.002195278 0.000943177 0.001247184 -0.002196934 0.001035596 0.002768279 -0.000388278 0.001306224 -0.003913344 0.001382071 0.000684217 0.001195465 -0.000408836 0.000897477 0.000796304 -0.003430499 0.001967916 0.001263573 -0.000356556 -0.002349387 -0.003284168 0.001701137 -0.000897044 0.001288359 0.002649753 0.000859235 -0.006176680 -0.003340468 -0.000375772 -0.001781532 0.001203176 -0.004318066 -0.000763570 0.003230414 -0.010357100 -0.002243290 0.000099986 0.012929314 0.000146834 0.062946463 0.014507293 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -803.652724181965 -803.652753784316 -0.000029602351 -803.652753402638 0.000000381678 -803.652753965818 -0.000000563180 -803.652753991083 -0.000000025265 -803.652753999689 -0.000000008606 -803.652754001093 -0.000000001405 -803.652754001120 -0.000000000027 -803.652754001124 -0.000000000004 -803.652754001 9 7.997958820255e+02 -4.138626623050e+03 1.404572662944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 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 -18.812381 -18.808462 -18.768010 -18.760479 -10.033972 -10.029661 -9.981466 -9.963882 -9.929023 -9.920264 -9.919492 -9.917538 -9.916777 -9.916454 -9.916251 -9.911342 -9.904126 -1.018685 -1.005322 -0.938379 -0.931113 -0.788812 -0.740836 -0.721888 -0.695628 -0.684797 -0.647322 -0.608013 -0.579355 -0.557157 -0.539320 -0.519401 -0.489506 -0.482315 -0.471306 -0.442623 -0.439062 -0.420981 -0.414782 -0.408231 -0.400138 -0.394669 -0.390305 -0.382955 -0.376740 -0.367213 -0.357635 -0.348367 -0.340913 -0.331461 -0.326400 -0.321116 -0.313603 -0.313301 -0.301859 -0.266840 -0.262650 -0.246353 -0.238009 -0.236194 -0.233843 -0.229595 -0.087756 -0.052701 -0.049671 -0.046017 0.002153 0.045129 0.069684 0.093699 0.102809 0.103093 0.104349 0.112743 0.116041 0.120042 0.125585 0.134131 0.141301 0.145992 0.153619 0.156560 0.158983 0.165799 0.176955 0.180132 0.192755 0.202616 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41.561898 29.115600 29.115191 29.116798 29.116902 15.956385 15.956118 15.958329 15.958662 15.953581 15.956235 15.956852 15.954438 15.954597 15.955909 15.955847 15.957002 15.955791 2.431605 2.527975 2.801291 2.826339 1.511723 1.587369 1.613292 1.647576 1.624708 1.648456 1.610023 1.688919 1.507913 1.654813 1.490599 1.374945 1.463340 1.355004 1.425083 1.271861 1.445378 1.716310 1.687521 1.703582 1.572499 1.816513 1.211490 1.460695 1.372591 1.226198 1.539840 1.427895 1.356054 1.293211 1.492334 1.611671 1.864456 1.888562 2.261414 2.334206 1.397058 1.411913 1.219464 2.241025 2.388987 1.799091 2.093077 1.703205 1.393767 1.906309 2.377009 1.875276 1.487478 1.687006 1.563880 1.195431 1.214598 1.192625 1.287551 1.136476 1.229275 1.632197 1.552023 1.336877 1.277461 1.212872 1.894904 1.795383 1.239573 1.707751 1.254965 1.269369 1.127967 1.181133 1.631670 1.572179 1.808552 1.394991 1.456670 1.536702 1.522500 1.452494 1.644199 1.728466 1.317841 1.491637 1.343065 1.384875 1.537104 1.697364 1.841382 1.773849 1.920854 1.743518 1.993435 1.685745 1.668794 1.736276 1.720010 1.660302 2.056089 1.999862 2.021961 1.883228 2.230776 2.355448 2.029976 1.971967 1.556238 1.916349 2.696888 2.556242 1.825509 2.522860 2.343384 2.281023 2.157680 2.151359 3.276842 2.350286 2.099168 2.242282 2.852300 2.643239 2.543513 2.539902 2.530496 2.609926 2.758299 2.720047 2.608066 2.984269 2.845662 2.912553 2.931909 2.990651 2.907178 2.848238 2.957519 2.979374 2.778782 2.923602 2.993894 2.763254 2.877733 2.582496 2.681818 2.730798 2.714107 2.630700 2.654928 2.706673 2.784178 2.759025 2.814819 2.897982 2.898257 2.871815 3.056917 2.913844 5.114668 5.112630 5.300830 5.369209 57.409772 57.400203 57.406671 57.408508 57.405329 57.392373 57.398831 57.401409 57.383529 57.391215 57.396060 57.395682 57.380836 105.848325 105.847653 105.840515 105.840086 7.997958820255D+02 PT4984.800S 2018-02-13T23:19:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.288490 -0.272092 -0.176755 -0.220471 -0.074123 -0.715371 0.213361 0.229069 0.200148 -0.360531 -0.329350 -0.223052 -0.223265 -0.343513 -0.223885 -0.037247 -0.567217 0.272639 0.236660 0.241903 0.235750 0.265810 0.275418 0.236842 0.235955 0.251251 0.241786 0.235228 0.234552 0.227297 0.221694 0.00000 -10.02966 -9.98147 -9.96388 -9.92902 -9.92026 -9.91949 -9.91754 -9.91678 -9.91645 -9.91625 -9.91134 -9.90413 -1.01868 -1.00532 -0.93838 -0.93111 -0.78881 -0.74084 -0.72189 -0.69563 -0.68480 -0.64732 -0.60801 -0.57935 -0.55716 -0.53932 -0.51940 -0.48951 -0.48232 -0.47131 -0.44262 -0.43906 -0.42098 -0.41478 -0.40823 -0.40014 -0.39467 -0.39030 -0.38295 -0.37674 -0.36721 -0.35763 -0.34837 -0.34091 -0.33146 -0.32640 -0.32112 -0.31360 -0.31330 -0.30186 -0.26684 -0.26265 -0.24635 -0.23801 -0.23619 -0.23384 -0.22959 -0.08776 -0.05270 -0.04967 -0.04602 0.00215 0.04513 0.06968 0.09370 0.10281 0.10309 0.10435 0.11274 0.11604 0.12004 0.12558 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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 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 -18.81238 -18.80846 -18.76801 -18.76048 -10.03397 -10.02966 -9.98147 -9.96388 -9.92902 -9.92026 -9.91949 -9.91754 -9.91678 -9.91645 -9.91625 -9.91134 -9.90413 -1.01868 -1.00532 -0.93838 -0.93111 -0.78881 -0.74084 -0.72189 -0.69563 -0.68480 -0.64732 -0.60801 -0.57935 -0.55716 -0.53932 -0.51940 -0.48951 -0.48232 -0.47131 -0.44262 -0.43906 -0.42098 -0.41478 -0.40823 -0.40014 -0.39467 -0.39030 -0.38295 -0.37674 -0.36721 -0.35763 -0.34837 -0.34091 -0.33146 -0.32640 -0.32112 -0.31360 -0.31330 -0.30186 -0.26684 -0.26265 -0.24635 -0.23801 -0.23619 -0.23384 -0.22959 -0.08776 -0.05270 -0.04967 -0.04602 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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0.51220 0.26422 0.51221 0.26835 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.285773 -0.261425 -0.222594 -0.251241 -0.078029 -0.707377 0.272722 0.217133 0.220809 -0.340126 -0.334852 -0.220134 -0.217421 -0.370687 -0.221650 -0.029573 -0.548597 0.263749 0.238775 0.238491 0.234777 0.269119 0.269315 0.233544 0.231345 0.244804 0.225034 0.232346 0.254493 0.223586 0.219436 0.00000 2.27572514e-01 -6.82544027e-01 8.90741272e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5784 -1.7349 0.2264 1.8427 -70.4147 -94.3437 -102.4055 0.2990 4.0880 0.1728 18.6399 -5.2890 -13.3509 0.2990 4.0880 0.1728 -5.0856 -7.1862 -4.7753 -11.8659 19.4215 -36.5767 1.6723 -13.4733 -7.4797 -0.1075 -5937.4135 -726.0008 -522.7793 -34.4516 107.2522 -23.1337 32.6271 -24.3407 28.3233 -1206.5721 -1279.9336 -213.2496 107.0166 16.8234 -17.2574 0 -803.652754 5.017E-9 6.936E-6 13.8583154,-3.9322745,-9.9260409,0.2223288,3.0393199,0.128466 C01 [X(C13H14O4)] 0.2275725 -0.682544 0.0890741 @ 0.000002010 0.000005787 0.000018786 -0.000016277 -0.000002906 0.000001040 0.000011118 -0.000014227 0.000028922 0.000002331 0.000008024 -0.000001498 -0.000005040 0.000009866 -0.000005610 0.000001341 0.000007046 0.000003045 -0.000001336 0.000016703 -0.000032181 0.000006413 0.000004439 0.000000568 0.000000950 -0.000015103 -0.000009567 -0.000004417 0.000002193 -0.000001321 -0.000001803 0.000001765 -0.000003553 0.000000388 0.000001515 -0.000003210 0.000002534 -0.000005376 -0.000000385 -0.000005113 0.000007756 0.000000357 -0.000001246 0.000001487 -0.000001311 0.000010976 -0.000008729 0.000000129 -0.000007098 -0.000001556 0.000002789 0.000002877 -0.000002553 0.000001937 0.000000125 0.000000018 0.000002574 -0.000002382 0.000002551 0.000002003 -0.000000770 -0.000003233 0.000003898 0.000001698 0.000001409 -0.000003957 -0.000000390 -0.000000717 0.000002482 0.000000188 0.000001099 -0.000004308 -0.000000500 -0.000000567 0.000001342 0.000001075 -0.000002431 -0.000002228 -0.000000810 -0.000005822 0.000000690 -0.000000152 0.000000052 -0.000001760 -0.000002066 -0.000002534 0.000001567 0.000002437 -0.000002391 0.000000989 0.000002938 -0.000003566 -0.000002231 220.1366999999999 AuxInfo=1/0/N:17,6,16,15,12,13,10,11,14,5,8,7,9,3,4,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1,15.1/rA:31OOO1O1CCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s5;;s1s4s8;s8;s8;s10;s11;s2;s12s13;s14;s16;s5;s6;s6;s6;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000254767 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:17,6,16,15,12,13,10,11,14,5,8,7,9,3,4,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1,15.1/rA:31OOO1O1CCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s5;;s1s4s8;s8;s8;s10;s11;s2;s12s13;s14;s16;s5;s6;s6;s6;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-590.inp" -scrdir="/scratch/" chk=000254767-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 000254767 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000167 0.000044 0.085339 0.031145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.829949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.6053789509 198 464 198 62 62 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 31 31 31 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 0 220.1366999999999 AuxInfo=1/0/N:17,6,16,15,12,13,10,11,14,5,8,7,9,3,4,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1,15.1/rA:31OOO1O1CCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s5;;s1s4s8;s8;s8;s10;s11;s2;s12s13;s14;s16;s5;s6;s6;s6;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.659817 0.000000 2.830105 2.337796 0.000000 2.331882 3.867768 3.310371 0.000000 1.478058 2.381548 2.495691 2.725736 0.000000 2.415604 3.060169 3.435406 4.205497 1.534204 0.000000 2.466351 1.392655 1.247213 3.035694 1.539090 2.544360 0.000000 2.402508 5.591763 4.229698 2.444063 3.759945 4.800623 4.356224 0.000000 1.407816 4.182846 3.197481 1.255293 2.440846 3.713509 3.048536 1.488031 0.000000 3.706373 6.514790 5.169393 2.895463 4.928006 6.106919 5.373621 1.419518 2.491070 0.000000 2.774267 6.279321 4.751792 3.713180 4.251060 4.905223 4.953740 1.419260 2.544292 2.458499 0.000000 4.851954 7.850921 6.336343 4.303842 6.184911 7.240978 6.650020 2.449766 3.792538 1.409382 2.833693 0.000000 4.184711 7.657396 6.001228 4.889913 5.661658 6.263485 6.316458 2.447916 3.827008 2.829528 1.410611 2.452690 0.000000 4.912993 1.508466 2.780648 4.853893 3.793744 4.429298 2.460928 6.607610 5.280211 7.404332 7.327743 8.710700 8.646153 0.000000 5.043748 8.352370 6.694475 5.128075 6.492721 7.308889 7.053787 2.826718 4.314051 2.446613 2.449514 1.415767 1.415397 9.266922 0.000000 5.579589 2.488618 3.272231 6.001208 4.495455 4.720946 3.188257 7.416301 6.190007 8.345699 7.907862 9.575122 9.197238 1.506440 9.959386 0.000000 6.792254 3.521926 4.619156 7.240019 5.603858 5.618333 4.428700 8.726557 7.464681 9.671082 9.196160 10.915582 10.498544 2.522463 11.293298 1.356051 0.000000 2.118211 2.517545 3.233763 2.506178 1.104629 2.197151 2.150650 4.042828 2.624658 5.023561 4.762661 6.351381 6.147717 3.975500 6.829153 4.930702 5.952729 0.000000 3.383785 2.778226 3.818806 4.840794 2.171100 1.102755 2.789489 5.779840 4.570592 7.030232 5.981081 8.225589 7.351591 4.068197 8.366372 4.268852 4.962935 2.539456 0.000000 2.655853 4.013616 4.380659 4.500209 2.170657 1.102676 3.496257 4.841850 3.911799 6.144987 4.833448 7.202161 6.124337 5.446395 7.194501 5.801823 6.652463 2.528553 1.795196 0.000000 2.662975 3.522048 3.345227 4.725774 2.182818 1.103225 2.804547 4.925677 4.043897 6.300610 4.782685 7.323301 6.070174 4.683799 7.226656 4.687229 5.602910 3.110451 1.796500 1.791895 0.000000 4.046181 6.333798 5.210576 2.555282 5.030070 6.364800 5.348728 2.168964 2.664161 1.095029 3.441067 2.189078 3.924295 7.142838 3.448381 8.229275 9.531443 4.940337 7.179559 6.468690 6.690324 0.000000 2.407153 5.911459 4.464901 4.015765 3.801604 4.159320 4.590582 2.174049 2.761653 3.443811 1.093244 3.926825 2.184445 7.012757 3.446231 7.438379 8.673749 4.474536 5.255839 4.071287 3.899853 4.333249 0.000000 5.829259 8.633903 7.158992 4.967234 7.097451 8.229058 7.493213 3.442572 4.664291 2.174125 3.928951 1.095261 3.445184 9.421882 2.181183 10.356992 11.697732 7.175725 9.182008 8.198301 8.356586 2.526042 5.022078 0.000000 4.826759 8.320940 6.627751 5.851404 6.276563 6.657639 6.963506 3.440869 4.714849 3.924876 2.174380 3.444726 1.095356 9.316650 2.179974 9.731463 11.000758 6.855184 7.757898 6.462012 6.331045 5.019638 2.518354 4.349518 0.000000 4.897704 2.118653 2.485021 4.519139 4.039802 4.941918 2.576773 6.240060 5.017115 6.890748 7.042496 8.158188 8.286661 1.105269 8.785220 2.168238 3.282323 4.252692 4.795164 5.947016 5.131998 6.575768 6.862699 8.799440 9.010465 0.000000 5.647062 2.065056 3.786869 5.343685 4.423482 5.039999 3.290309 7.332527 5.938651 8.051662 8.151154 9.402229 9.487769 1.100531 10.051532 2.175926 2.673490 4.356334 4.524515 5.976400 5.454262 7.678969 7.872522 10.060745 10.203047 1.815986 0.000000 6.112370 9.433030 7.716834 6.202941 7.570635 8.336100 8.123081 3.922589 5.409855 3.438858 3.441260 2.180648 2.180327 10.321705 1.095871 10.982407 12.318773 7.917073 9.406195 8.187489 8.207225 4.356522 4.352475 2.511802 2.510029 9.813344 11.120015 0.000000 5.285852 2.880228 2.864125 5.969936 4.411160 4.571236 3.096389 7.047916 5.964691 8.032911 7.388145 9.174037 8.616673 2.217845 9.436983 1.097857 2.135420 5.065095 4.311894 5.671650 4.296653 8.039832 6.873480 9.995353 9.073769 2.548070 3.129413 10.421936 0.000000 7.449342 4.436606 5.265601 8.106230 6.325432 6.161107 5.189747 9.407304 8.216754 10.408465 9.750038 11.600265 11.015156 3.523611 11.879022 2.143391 1.095519 6.786302 5.511902 7.186579 5.984356 10.346162 9.155862 12.415802 11.432500 4.197067 3.766325 12.876294 2.488392 0.000000 7.314637 3.791223 5.285054 7.551054 6.024297 6.087782 4.928456 9.259506 7.917110 10.146745 9.836971 11.445937 11.173394 2.782884 11.916405 2.146450 1.097447 6.185021 5.323092 7.062751 6.243558 9.911656 9.355731 12.189027 11.732862 3.610089 2.473480 12.965570 3.120516 1.867194 0.000000 C13H14O4 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 0 220.1366999999999 AuxInfo=1/0/N:17,6,16,15,12,13,10,11,14,5,8,7,9,3,4,2,1/E:(5,6)(7,8)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.1,15.1/rA:31OOO1O1CCC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s2s3s5;;s1s4s8;s8;s8;s10;s11;s2;s12s13;s14;s16;s5;s6;s6;s6;s10;s11;s12;s13;s14;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2508621 0.1838373 0.1780733 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= 8515 NPrTT= 43764 LenC2= 7357 LenP2D= 23771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.05D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 186 186 186 189 189 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -803.308974453727 -803.173642639225 0.135331814502 -803.503108364860 -0.329465725635 -803.560941717798 -0.057833352938 -803.646977711917 -0.086035994119 -803.652319462885 -0.005341750968 -803.652692687783 -0.000373224898 -803.652763977741 -0.000071289958 -803.652778598704 -0.000014620963 -803.652702592494 0.000076006211 -803.652702292641 0.000000299853 -803.652702853685 -0.000000561045 -803.652702899491 -0.000000045806 -803.652702947170 -0.000000047678 -803.652702949152 -0.000000001982 -803.652702949220 -0.000000000068 -803.652702949272 -0.000000000053 -803.652702949292 -0.000000000020 -803.652702949 18 7.997961801751e+02 -4.138627088712e+03 1.404572826637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024023. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 3.71D+02 9.38D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 1.02D+02 2.52D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 3.89D-01 8.58D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 1.20D-04 1.07D-03. 66 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 3.13D-08 1.67D-05. 7 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 4.65D-12 2.45D-07. 3 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 7.71D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 448 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.796 10.343 128.478 -19.905 17.353 107.453 360.131 20.110 248.365 -61.633 53.585 208.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1559.300S 2018-02-13T23:25:55.000+01:00 -18.81239 -18.80846 -18.76800 -18.76048 -10.03397 -10.02966 -9.98147 -9.96388 -9.92902 -9.92026 -9.91946 -9.91754 -9.91678 -9.91646 -9.91625 -9.91132 -9.90413 -1.01868 -1.00532 -0.93838 -0.93111 -0.78881 -0.74083 -0.72188 -0.69563 -0.68480 -0.64732 -0.60802 -0.57936 -0.55716 -0.53932 -0.51940 -0.48950 -0.48231 -0.47131 -0.44262 -0.43906 -0.42098 -0.41478 -0.40823 -0.40014 -0.39467 -0.39030 -0.38296 -0.37674 -0.36721 -0.35764 -0.34837 -0.34091 -0.33146 -0.32640 -0.32112 -0.31360 -0.31330 -0.30186 -0.26684 -0.26265 -0.24634 -0.23801 -0.23620 -0.23384 -0.22959 -0.08776 -0.05270 -0.04966 -0.04602 0.00215 0.04513 0.06968 0.09372 0.10281 0.10311 0.10435 0.11275 0.11604 0.12005 0.12558 0.13413 0.14130 0.14599 0.15362 0.15658 0.15899 0.16580 0.17696 0.18012 0.19276 0.20260 0.20639 0.21192 0.21920 0.23017 0.24960 0.25374 0.26098 0.26211 0.26932 0.27513 0.27768 0.28092 0.29163 0.29470 0.30812 0.32526 0.32759 0.33168 0.33638 0.34228 0.34971 0.35421 0.36270 0.36797 0.37854 0.38480 0.38576 0.38826 0.39436 0.39761 0.40488 0.41726 0.42900 0.44082 0.45310 0.46105 0.47806 0.48216 0.50433 0.50905 0.51737 0.52453 0.54457 0.55304 0.57799 0.58888 0.60754 0.62010 0.65031 0.65557 0.66226 0.69647 0.70840 0.71446 0.73887 0.76133 0.77268 0.81882 0.83355 0.84900 0.88040 0.88563 0.89781 0.90844 0.91335 0.93858 0.94353 0.94648 0.97305 0.98319 1.00354 1.03621 1.05062 1.05813 1.07199 1.08937 1.10037 1.11171 1.12372 1.15117 1.16236 1.19590 1.20956 1.26499 1.27745 1.32110 1.32953 1.35884 1.47999 1.68977 1.70165 1.74732 1.79378 22.27083 22.35964 22.39600 22.47707 22.54547 22.54916 22.56248 22.58402 22.62295 22.65870 22.67226 22.67384 22.76489 41.50794 41.53296 41.54458 41.56190 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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.285715 -0.261479 -0.222640 -0.251241 -0.078047 -0.707464 0.272855 0.217047 0.220803 -0.340094 -0.334812 -0.220148 -0.217368 -0.370780 -0.221639 -0.029365 -0.548678 0.263748 0.238791 0.238520 0.234811 0.269110 0.269283 0.233552 0.231316 0.244806 0.225060 0.232339 0.254416 0.223579 0.219435 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.285715 -0.261479 -0.222640 -0.251241 0.185702 0.004658 0.272855 0.217047 0.220803 -0.070985 -0.065530 0.013404 0.013948 0.099087 0.010700 0.225052 -0.105665 0.00000 2.21975250e-01 6.87863111e-01 5.61341194e-02 2.28795531e+02 1.03426605e+01 1.28478437e+02 -1.99052446e+01 1.73526121e+01 1.07453455e+02 -9.3008 -4.9130 -3.9185 -0.0008 -0.0008 -0.0008 11.7926 27.3835 35.3242 1 2 3 4 5 6 7 8 9 10 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