Gaussian 09 GINC-KIMIK2026 CBGUSER 000146047 EM64L-G09RevD.01 20-Jul-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 236.13609999999989 0 1 AuxInfo=1/0/N:15,16,18,14,12,13,10,11,6,8,9,17,7,5,2,3,4,1/E:(1,2)(7,8)(10,11)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:34OOOOO1C3C3C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;s1;s2;s3;s4s5s13;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31389.inp" -scrdir="/scratch/" chk=000146047.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 14 14 15 15 15 16 16 16 18 18 18 7 14 8 15 9 16 17 18 17 10 11 12 8 9 10 11 19 20 13 21 17 22 23 24 25 26 27 28 29 30 31 32 33 34 1.3634 1.4257 1.3624 1.4262 1.3623 1.4263 1.3604 1.4315 1.2208 1.3947 1.395 1.4545 1.3949 1.395 1.3949 1.3949 1.0853 1.0867 1.3516 1.0882 1.4806 1.0842 1.0935 1.0957 1.0941 1.0953 1.0954 1.0951 1.0943 1.0946 1.0934 1.0942 1.0933 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 8 9 17 10 10 11 1 1 8 2 2 7 3 3 7 6 6 8 6 6 9 6 6 13 12 12 17 1 1 1 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 4 4 5 4 4 4 32 32 33 1 2 3 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 14 15 16 18 11 12 12 8 9 9 7 10 10 7 11 11 8 19 19 9 20 20 13 21 21 17 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 32 33 34 33 34 34 116.9899 117.0236 117.0244 115.4429 120.0063 120.0024 119.9913 120.001 120.0022 119.9968 120.5727 119.423 120.0042 120.5829 119.4227 119.9943 119.9982 117.0185 122.9833 120.0002 122.1141 117.8742 125.2673 115.7259 119.0046 120.1881 123.0436 116.7034 110.0536 112.2081 107.9166 110.3909 108.0064 108.1236 111.6609 111.6503 107.0589 112.476 106.8043 106.7918 110.7045 110.4849 108.2484 110.0657 108.6256 108.6467 126.9329 107.6005 125.4666 110.2447 108.1183 110.2387 108.7353 110.703 108.734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 7 15 15 8 8 8 16 16 9 9 9 18 18 17 17 17 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 6 6 21 21 12 12 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 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 12 12 12 12 13 13 13 13 7 7 14 14 14 8 8 15 15 15 9 9 16 16 16 17 17 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 17 17 17 17 8 9 23 24 25 7 10 26 27 28 7 11 29 30 31 5 13 32 33 34 8 19 8 19 9 20 9 20 13 21 13 21 2 10 2 10 3 11 3 11 6 19 6 19 6 20 6 20 17 22 17 22 4 5 4 5 -59.9984 120.0047 95.9479 -27.3957 -146.4154 -179.9976 -0.0578 63.439 -63.4463 -179.9933 -89.9985 89.9871 60.6549 -61.5361 179.6108 -0.004 -179.939 -61.2678 179.9892 61.2511 0.0028 179.8941 179.9979 -0.1109 0.0011 178.7398 -179.9939 -1.2552 159.9971 -20.5508 -20.0079 159.4443 -0.047 -179.9864 179.95 0.0105 -0.0241 179.9904 179.979 -0.0065 -179.9488 0.1667 -0.0086 -179.8932 -179.985 1.2236 0.0007 -178.7907 179.5051 -3.5236 0.0694 177.0408 150.5756 -29.3606 -26.5826 153.4811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8461 LenP2D= 27065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.80D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00470 0.00920 0.00959 0.01272 0.01346 0.01556 0.01614 0.01924 0.01948 0.02004 0.02078 0.02145 0.02160 0.02175 0.02209 0.02215 0.02262 0.02349 0.02389 0.02585 0.02738 0.06084 0.09959 0.10123 0.10207 0.10270 0.10717 0.10724 0.10816 0.11060 0.14887 0.15766 0.15954 0.15974 0.15992 0.15999 0.16004 0.16010 0.16020 0.16022 0.16056 0.16105 0.16158 0.16222 0.16308 0.16380 0.21818 0.22010 0.22727 0.23312 0.23743 0.23981 0.24777 0.24993 0.25007 0.25053 0.25189 0.25462 0.28704 0.33354 0.33660 0.34181 0.34203 0.34229 0.34259 0.34325 0.34333 0.34343 0.34373 0.34381 0.34437 0.34647 0.35063 0.35205 0.35464 0.35681 0.36297 0.38075 0.39715 0.40513 0.41474 0.42273 0.42617 0.44133 0.46157 0.46786 0.47888 0.49368 0.49621 0.52445 0.54474 0.55854 0.65813 0.79341 0.97828 RFO step: Lambda=-4.17003623D-07. 1 2 3 0.00140575 0.00000128 0.00000000 0.00000079 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.65239 2.79833 2.65602 2.77059 2.64295 2.78593 2.66076 2.79461 2.37965 2.69230 2.67381 2.77121 2.70512 2.70068 2.66059 2.66919 2.06778 2.06586 2.58735 2.07938 2.78460 2.06751 2.08075 2.09372 2.07982 2.09095 2.09193 2.07848 2.07948 2.09195 2.08130 2.08528 2.07728 2.08536 2.05566 2.05095 2.11492 2.01093 2.07556 2.06053 2.14709 2.13613 2.07438 2.06702 2.01232 2.16188 2.10863 2.18856 1.99456 2.09906 2.10249 2.07350 2.10708 2.11344 2.12492 2.04474 2.22474 2.03227 2.02618 2.10139 2.15012 2.03168 1.93020 1.92398 1.83117 1.92428 1.93219 1.92021 1.93808 1.94372 1.83325 1.91598 1.91613 1.91512 1.94024 1.93826 1.81895 1.91449 1.93596 1.91432 2.13753 1.92125 2.22440 1.92708 1.83089 1.92693 1.93919 1.90034 1.93906 -1.04031 2.21719 1.07389 -1.05861 -3.12529 -3.05208 0.06075 1.02570 -1.11532 3.09593 -0.50382 2.68610 1.30466 -0.83213 -2.89203 -0.00138 3.14113 -1.04626 -3.13680 1.05607 -0.01371 -3.13832 3.13169 0.00709 -0.00180 -3.12909 3.13578 0.00849 -3.13244 0.00881 0.01313 -3.12880 0.08383 -3.02996 3.10999 -0.00380 -0.07188 3.01871 -3.10220 -0.01161 -3.09476 0.02952 0.01656 3.14084 3.11050 -0.04476 0.01452 -3.14075 -3.14120 0.00216 0.00073 -3.13910 -3.14053 0.00205 -0.00058 -3.14119 0.00001 -0.00014 0.00007 -0.00001 -0.00011 -0.00016 0.00005 0.00002 0.00028 0.00005 -0.00004 -0.00001 0.00009 -0.00011 -0.00009 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00012 0.00000 0.00003 0.00000 0.00000 0.00003 0.00003 -0.00002 0.00008 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00006 -0.00011 -0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00007 0.00000 -0.00015 0.00015 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00007 0.00001 0.00002 -0.00005 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00004 0.00003 -0.00004 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00008 -0.00016 0.00013 0.00001 0.00001 -0.00012 0.00011 0.00005 0.00025 0.00003 -0.00004 -0.00005 0.00015 -0.00004 -0.00011 -0.00005 0.00000 0.00000 0.00008 -0.00003 -0.00025 -0.00001 0.00000 0.00006 -0.00002 0.00005 0.00004 -0.00005 0.00006 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00040 -0.00015 0.00003 -0.00005 -0.00003 -0.00008 0.00011 0.00030 -0.00022 -0.00006 -0.00006 0.00001 0.00006 -0.00012 0.00013 -0.00001 -0.00002 0.00014 -0.00012 0.00008 -0.00010 0.00002 0.00001 0.00006 -0.00006 0.00005 -0.00005 0.00000 0.00009 0.00019 -0.00019 -0.00019 0.00015 -0.00004 0.00000 0.00006 0.00004 -0.00024 0.00009 0.00008 -0.00006 0.00020 0.00007 -0.00031 0.00014 -0.00001 -0.00017 0.00013 0.00004 -0.00002 -0.00002 -0.00001 0.00013 -0.00019 0.00011 0.00154 0.00135 0.00133 0.00138 0.00144 -0.00024 -0.00019 -0.00020 0.00008 -0.00007 -0.00196 -0.00190 0.00008 0.00038 0.00025 0.00005 -0.00014 0.00027 0.00013 0.00002 0.00017 0.00043 0.00017 0.00043 0.00007 -0.00017 0.00007 -0.00017 0.00003 -0.00023 0.00003 -0.00023 -0.00059 -0.00064 -0.00040 -0.00045 0.00097 0.00090 0.00075 0.00069 -0.00003 -0.00028 0.00003 -0.00023 -0.00057 -0.00034 -0.00051 -0.00028 -0.00012 0.00012 0.00013 0.00037 0.00017 -0.00003 -0.00005 -0.00026 -0.00002 -0.00016 0.00006 -0.00004 -0.00014 -0.00015 -0.00001 -0.00005 0.00008 0.00006 -0.00007 -0.00003 0.00008 -0.00006 -0.00007 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00011 0.00002 0.00001 -0.00005 0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00005 0.00000 0.00023 -0.00006 0.00002 -0.00001 -0.00001 -0.00008 0.00012 -0.00001 -0.00010 0.00005 0.00005 0.00011 -0.00006 -0.00004 -0.00006 0.00004 0.00002 0.00004 -0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00005 0.00004 0.00018 -0.00018 0.00019 -0.00004 -0.00017 0.00003 0.00011 -0.00005 -0.00001 -0.00005 -0.00001 0.00002 0.00015 0.00003 -0.00013 -0.00012 0.00001 0.00007 -0.00003 0.00003 0.00000 0.00001 -0.00004 0.00000 0.00005 -0.00004 0.00003 0.00085 0.00057 -0.00181 -0.00176 -0.00181 0.00131 0.00150 -0.00081 -0.00079 -0.00078 0.00231 0.00215 -0.00116 -0.00112 -0.00114 -0.00003 -0.00019 0.00035 0.00031 0.00030 0.00004 0.00009 -0.00008 -0.00002 0.00007 0.00016 0.00019 0.00028 0.00091 0.00150 0.00079 0.00138 -0.00029 -0.00048 0.00000 -0.00019 0.00040 0.00057 0.00013 0.00030 -0.00018 -0.00024 0.00002 -0.00003 -0.00009 -0.00018 -0.00024 -0.00033 0.00053 0.00029 -0.00006 -0.00030 -0.00014 -0.00031 0.00008 -0.00009 -0.00010 -0.00032 0.00019 -0.00003 -0.00013 -0.00027 0.00010 0.00000 0.00033 0.00009 -0.00011 -0.00007 0.00023 -0.00009 -0.00018 0.00001 -0.00001 0.00001 0.00008 -0.00003 -0.00036 0.00000 0.00001 0.00000 0.00001 0.00006 0.00006 -0.00005 0.00010 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00044 -0.00014 0.00026 -0.00011 -0.00002 -0.00009 0.00011 0.00022 -0.00010 -0.00007 -0.00016 0.00006 0.00011 -0.00001 0.00007 -0.00005 -0.00008 0.00018 -0.00010 0.00012 -0.00012 0.00000 -0.00004 0.00008 -0.00004 0.00006 -0.00010 0.00004 0.00026 0.00001 0.00000 -0.00023 -0.00002 -0.00002 0.00011 0.00000 0.00002 -0.00029 0.00008 0.00010 0.00009 0.00022 -0.00006 -0.00043 0.00015 0.00006 -0.00020 0.00016 0.00004 -0.00001 -0.00006 -0.00001 0.00018 -0.00023 0.00014 0.00240 0.00191 -0.00048 -0.00038 -0.00037 0.00107 0.00131 -0.00101 -0.00072 -0.00085 0.00035 0.00025 -0.00108 -0.00074 -0.00088 0.00002 -0.00034 0.00062 0.00044 0.00032 0.00021 0.00052 0.00010 0.00041 0.00014 0.00000 0.00026 0.00012 0.00094 0.00127 0.00082 0.00115 -0.00088 -0.00112 -0.00040 -0.00064 0.00137 0.00147 0.00088 0.00098 -0.00021 -0.00052 0.00005 -0.00026 -0.00066 -0.00052 -0.00075 -0.00061 0.00040 0.00041 0.00007 0.00008 0.00003 -0.00034 0.00003 -0.00035 2.65229 2.79800 2.65621 2.77056 2.64282 2.78566 2.66086 2.79460 2.37998 2.69239 2.67370 2.77113 2.70534 2.70059 2.66042 2.66920 2.06777 2.06587 2.58743 2.07935 2.78424 2.06751 2.08076 2.09372 2.07983 2.09101 2.09199 2.07842 2.07958 2.09195 2.08128 2.08529 2.07724 2.08538 2.05610 2.05081 2.11518 2.01082 2.07554 2.06044 2.14720 2.13635 2.07428 2.06695 2.01215 2.16194 2.10874 2.18855 1.99463 2.09901 2.10241 2.07367 2.10698 2.11356 2.12480 2.04474 2.22471 2.03235 2.02613 2.10144 2.15003 2.03172 1.93046 1.92399 1.83117 1.92405 1.93217 1.92020 1.93818 1.94372 1.83327 1.91568 1.91621 1.91521 1.94032 1.93848 1.81889 1.91405 1.93611 1.91438 2.13733 1.92141 2.22444 1.92706 1.83084 1.92691 1.93937 1.90011 1.93920 -1.03791 2.21910 1.07340 -1.05899 -3.12566 -3.05102 0.06207 1.02469 -1.11604 3.09508 -0.50347 2.68635 1.30358 -0.83287 -2.89292 -0.00137 3.14079 -1.04564 -3.13636 1.05639 -0.01350 -3.13780 3.13179 0.00749 -0.00166 -3.12909 3.13604 0.00861 -3.13151 0.01008 0.01395 -3.12765 0.08295 -3.03108 3.10959 -0.00444 -0.07051 3.02018 -3.10132 -0.01063 -3.09497 0.02900 0.01661 3.14058 3.10984 -0.04529 0.01377 -3.14136 -3.14080 0.00256 0.00080 -3.13902 -3.14049 0.00170 -0.00055 -3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000046 0.006208 0.001405 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.212332e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 11 12 12 13 13 14 14 14 15 15 15 16 16 16 18 18 18 7 14 8 15 9 16 17 18 17 10 11 12 8 9 10 11 19 20 13 21 17 22 23 24 25 26 27 28 29 30 31 32 33 34 1.4036 1.4808 1.4055 1.4661 1.3986 1.4743 1.408 1.4788 1.2593 1.4247 1.4149 1.4665 1.4315 1.4291 1.4079 1.4125 1.0942 1.0932 1.3692 1.1004 1.4735 1.0941 1.1011 1.1079 1.1006 1.1065 1.107 1.0999 1.1004 1.107 1.1014 1.1035 1.0992 1.1035 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 7 8 9 17 10 10 11 1 1 8 2 2 7 3 3 7 6 6 8 6 6 9 6 6 13 12 12 17 1 1 1 23 23 24 2 2 2 26 26 27 3 3 3 29 29 30 4 4 5 4 4 4 32 32 33 1 2 3 4 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 14 15 16 18 11 12 12 8 9 9 7 10 10 7 11 11 8 19 19 9 20 20 13 21 21 17 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 32 33 34 33 34 34 117.7804 117.5109 121.1759 115.2181 118.9207 118.0597 123.0192 122.3914 118.8532 118.4316 115.2973 123.8666 120.8154 125.3954 114.2799 120.2672 120.4636 118.8026 120.7266 121.0914 121.7489 117.1548 127.4683 116.4404 116.0913 120.4005 123.1928 116.4066 110.5922 110.2358 104.9182 110.2529 110.7061 110.0201 111.0436 111.3667 105.0376 109.7774 109.7863 109.7281 111.1673 111.054 104.218 109.6921 110.9221 109.6823 122.4713 110.0797 127.449 110.4135 104.9025 110.4047 111.1072 108.8814 111.1 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 7 7 7 15 15 8 8 8 16 16 9 9 9 18 18 17 17 17 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 6 6 21 21 12 12 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 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 12 12 12 12 13 13 13 7 7 14 14 14 8 8 15 15 15 9 9 16 16 16 17 17 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 17 17 17 8 9 23 24 25 7 10 26 27 28 7 11 29 30 31 5 13 32 33 34 8 19 8 19 9 20 9 20 13 21 13 21 2 10 2 10 3 11 3 11 6 19 6 19 6 20 6 20 17 22 17 22 4 5 4 -59.6052 127.0354 61.5291 -60.6537 -179.0658 -174.8715 3.4808 58.7684 -63.9031 177.3835 -28.8669 153.9021 74.7513 -47.6775 -165.7012 -0.0792 179.9736 -59.9462 -179.7256 60.5082 -0.7856 -179.8124 179.4329 0.4061 -0.1029 -179.2834 179.6671 0.4866 -179.4759 0.5049 0.7522 -179.267 4.8033 -173.6037 178.1894 -0.2176 -4.1182 172.9592 -177.7428 -0.6654 -177.3165 1.6914 0.9489 179.9569 178.2184 -2.5648 0.8318 -179.9515 -179.9773 0.1237 0.0419 -179.8571 -179.9389 0.1173 -0.0333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13609999999989 AuxInfo=1/0/N:15,16,18,14,12,13,10,11,6,8,9,17,7,5,2,3,4,1/E:(1,2)(7,8)(10,11)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:34OOOOO1C3C3C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;s1;s2;s3;s4s5s13;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.769622 0.000000 2.769869 4.789397 0.000000 8.648838 8.209274 7.135936 0.000000 8.503340 7.576589 7.436364 2.310249 0.000000 4.153156 3.655041 3.655242 4.740187 4.364814 0.000000 1.363404 2.394814 2.394918 7.336090 7.142872 2.789751 0.000000 2.388869 1.362358 3.664387 7.080430 6.599855 2.415828 1.394950 0.000000 2.388924 3.664381 1.362291 6.467367 6.518962 2.416085 1.394996 2.416125 0.000000 3.660861 2.380911 4.152147 5.870138 5.251087 1.394716 2.416104 1.394867 2.789903 0.000000 3.660844 4.152039 2.380867 5.113936 5.148991 1.394966 2.416039 2.789727 1.394886 2.416012 0.000000 5.607607 4.848510 4.848543 3.506886 2.925264 1.454451 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0.81431 0.74867 0.67346 0.97133 0.89343 0.79385 0.18446 0.16394 0.11444 1.17451 0.81392 0.80251 0.21835 0.91365 0.80302 0.77820 0.07998 0.10975 0.12131 1.17427 0.81435 0.75085 0.65462 0.70608 0.97872 0.98464 0.05953 0.19631 0.20294 0.51863 0.22020 0.51636 0.22224 0.51757 0.22275 0.51661 0.22901 0.51642 0.23245 0.51779 0.27803 0.51842 0.24742 0.51598 0.25258 0.51653 0.25851 0.51615 0.23140 0.52021 0.25810 0.51923 0.26575 0.51690 0.24457 0.51424 0.24565 0.51631 0.24797 0.51444 0.24783 0.3925 0.7952 -4.5947 4.6795 -98.7025 -90.7377 -109.1723 10.7457 -3.8882 1.8693 0.8350 8.7998 -9.6348 10.7457 -3.8882 1.8693 -89.0209 21.7990 11.5262 36.8948 -36.1591 -80.7496 4.3586 1.3082 -15.2420 22.4967 -5686.1635 -1506.4342 -298.8418 220.3279 134.4131 42.5196 12.3170 23.9557 -9.5729 -1392.4697 -1162.2352 -356.2239 -24.3802 -21.7346 9.5651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13609999999989 AuxInfo=1/0/N:15,16,18,14,12,13,10,11,6,8,9,17,7,5,2,3,4,1/E:(1,2)(7,8)(10,11)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:34OOOOO1C3C3C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;s1;s2;s3;s4s5s13;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.787192 0.000000 2.919152 4.907440 0.000000 8.960419 8.595152 7.208482 0.000000 8.657345 7.577094 7.645445 2.339240 0.000000 4.261956 3.771144 3.683772 4.904565 4.402292 0.000000 1.403584 2.396681 2.512755 7.613797 7.259992 2.863622 0.000000 2.484325 1.405505 3.779350 7.353575 6.574184 2.458853 1.431486 0.000000 2.438948 3.707328 1.398589 6.665311 6.712271 2.461945 1.429140 2.457567 0.000000 3.761910 2.482573 4.226544 6.116723 5.181759 1.424704 2.469070 1.407926 2.833559 0.000000 3.730908 4.225708 2.361299 5.265685 5.347347 1.414917 2.464229 2.822921 1.412473 2.445707 0.000000 5.727225 4.961193 4.892270 3.645303 2.937692 1.466459 4.329244 3.779888 3.822731 2.479079 2.532552 0.000000 6.670656 6.250950 5.264546 2.361883 2.452272 2.543212 5.299444 4.992495 4.482381 3.783117 3.072024 1.369166 0.000000 1.480810 2.917325 4.069216 9.966772 9.509243 5.194224 2.469879 3.123805 3.606409 4.474667 4.825991 6.628046 7.654619 0.000000 4.246945 1.466132 6.205126 8.765696 7.384937 4.293720 3.738745 2.455340 4.909618 2.871301 5.118924 5.158952 6.521827 4.283263 0.000000 2.812685 5.315356 1.474252 8.584679 9.004723 4.924209 3.051527 4.459992 2.502838 5.218812 3.699632 6.210878 6.646870 3.606340 6.734712 0.000000 8.087236 7.408343 6.728750 1.408013 1.259255 3.869124 6.701584 6.246918 5.948990 4.931363 4.541439 2.467359 1.473546 9.029405 7.462139 8.109499 0.000000 10.385146 9.844966 8.687324 1.478842 2.728109 6.248641 9.022550 8.664513 8.122963 7.366199 6.716805 4.893275 3.725663 11.364683 9.875680 10.060724 2.437992 0.000000 4.658069 2.759721 5.319614 6.228948 4.894565 2.174690 3.464194 2.180337 3.927687 1.094221 3.431826 2.662901 4.031371 5.210599 2.549718 6.297871 4.916986 7.333965 0.000000 4.580171 5.317163 2.505290 4.709362 5.260741 2.196574 3.434688 3.915473 2.144680 3.451877 1.093208 2.805364 2.822856 5.704788 6.196138 3.903386 4.260456 6.187659 4.355016 0.000000 6.273758 5.006184 5.834567 3.984132 2.571200 2.190500 4.894859 4.046836 4.652282 2.640644 3.486367 1.100362 2.100145 7.054548 4.884842 7.098849 2.614118 4.998278 2.350913 3.886212 0.000000 6.592395 6.633393 4.745470 2.467421 3.368839 2.870972 5.294407 5.283185 4.234822 4.265744 2.864250 2.170665 1.094080 7.652195 7.112502 6.132145 2.191425 3.945127 4.739353 2.243101 3.104363 0.000000 2.133572 2.238717 4.851303 10.096689 9.383019 5.229082 2.783158 2.902636 4.119935 4.249828 5.157631 6.595977 7.748682 1.101087 3.430372 4.599481 9.044707 11.439522 4.786515 6.141449 6.853893 7.899592 0.000000 2.134317 3.498776 4.007269 9.830891 9.468865 5.246361 2.774683 3.481918 3.645243 4.674310 4.804054 6.632544 7.581616 1.107948 4.810278 3.414907 8.948916 11.225820 5.437453 5.596532 7.104785 7.530987 1.812333 0.000000 2.059912 3.784512 4.585017 10.908108 10.523496 6.165580 3.341020 4.098957 4.375399 5.477951 5.689694 7.618565 8.610330 1.100592 5.101035 3.861392 10.009796 12.325659 6.216663 6.506233 8.074114 8.546365 1.811257 1.809358 0.000000 4.697868 2.130463 6.397889 8.384204 6.932626 4.175226 4.066180 2.756622 5.082901 2.843090 5.114956 4.876844 6.216165 5.020178 1.106481 7.105077 7.069118 9.441665 2.363705 6.147099 4.521202 6.864331 4.273787 5.624517 5.799433 0.000000 4.824897 2.134862 6.524518 8.463266 6.961042 4.246912 4.146288 2.798190 5.183883 2.872563 5.215428 4.934076 6.293405 4.748451 1.107001 7.087538 7.129039 9.508724 2.330561 6.255097 4.538847 6.964921 3.908331 5.048306 5.669559 1.810709 0.000000 4.648934 2.048430 6.950208 9.862848 8.442987 5.361689 4.441967 3.330355 5.733961 3.943433 6.099820 6.258332 7.620355 4.436133 1.099884 7.313772 8.553809 10.961152 3.643622 7.188094 5.967454 8.197266 3.438793 5.053268 5.092250 1.804989 1.804770 0.000000 2.395848 5.136804 2.134461 9.325191 9.611543 5.378713 3.080517 4.499485 2.928508 5.460624 4.266231 6.746263 7.301371 3.211288 6.589221 1.100415 8.774378 10.803267 6.509705 4.617741 7.566827 6.858486 4.236099 3.304724 3.213512 6.949270 7.092186 7.043564 0.000000 2.835362 5.131963 2.138103 8.782455 9.075808 4.993911 3.067045 4.366386 2.751983 5.165596 3.911343 6.286617 6.801968 3.209321 6.534967 1.107010 8.242419 10.240372 6.197325 4.218012 7.108065 6.369823 4.191791 2.706183 3.571484 7.055959 6.763467 7.081471 1.804811 0.000000 3.894545 6.403695 2.045495 8.815381 9.498086 5.663171 4.099329 5.492555 3.338033 6.137797 4.330638 6.833883 7.078372 4.647620 7.811629 1.101376 8.507957 10.278472 7.227005 4.270150 7.795953 6.418192 5.669607 4.384639 4.797868 8.148538 8.142171 8.410314 1.813705 1.805488 0.000000 10.670792 9.972369 9.130276 2.131435 2.706099 6.507049 9.309524 8.857321 8.492987 7.529399 7.089899 5.115060 4.079729 11.692947 9.895684 10.550153 2.728027 1.103481 7.401201 6.647161 5.078855 4.437072 11.706978 11.649948 12.644339 9.351958 9.577584 10.960084 11.212668 10.785509 10.822053 0.000000 10.964836 10.648466 9.033619 2.057050 3.796450 6.959549 9.636785 9.410364 8.623572 8.168393 7.245691 5.692134 4.418132 11.985242 10.776945 10.383135 3.321705 1.099247 8.233811 6.579880 5.932991 4.388809 12.141986 11.813065 12.913999 10.359864 10.441561 11.870234 11.165371 10.606006 10.488280 1.816494 0.000000 10.698351 9.993859 9.130648 2.131359 2.712625 6.510676 9.313364 8.866580 8.489827 7.537111 7.087553 5.119513 4.082347 11.565161 9.943610 10.455297 2.732021 1.103526 7.414002 6.637380 5.085479 4.437833 11.584331 11.362036 12.569016 9.575589 9.460662 11.017167 11.230955 10.523235 10.715061 1.795431 1.816452 0.000000 0.7218947 0.1698482 0.1389441 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 204 204 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8302 LenP2D= 26453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.36D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -879.620156794170 -879.620561698862 -0.000404904692 -879.802676642156 -0.182114943294 -879.788289982699 0.014386659456 -879.897967455304 -0.109677472604 -879.907577064212 -0.009609608909 -879.908155451410 -0.000578387198 -879.908431638714 -0.000276187303 -879.908439031468 -0.000007392754 -879.908416701713 0.000022329755 -879.908416264748 0.000000436964 -879.908416989471 -0.000000724722 -879.908417016443 -0.000000026972 -879.908417038809 -0.000000022366 -879.908417041130 -0.000000002321 -879.908417041230 -0.000000000100 -879.908417041270 -0.000000000040 -879.908417041250 0.000000000020 -879.908417041 18 8.772613351493e+02 -4.644302447533e+03 1.594181866134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54419885e-01 3.12840619e-01 -1.80769603e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 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 1 1 0.012731869 -0.020696367 0.019607698 0.035798968 -0.001647657 -0.001106955 0.009759933 -0.020470260 0.028547506 -0.003620054 -0.019920746 -0.014345131 -0.027853846 0.039662416 0.022567480 -0.014990675 -0.005401886 0.000225035 0.009642591 0.006165711 -0.003377965 -0.029557943 0.014762629 0.000042452 -0.015926541 0.008294097 -0.002938020 -0.009889056 0.002283587 0.002111803 0.001772731 -0.011501778 0.002278917 0.005777575 0.004370716 0.004135516 -0.009216802 0.002621744 0.000676441 0.018339605 0.005354529 -0.014369227 0.008566911 0.019798327 -0.003132528 0.003218763 -0.008491979 -0.010340890 0.050554909 -0.026371023 -0.007891426 -0.023109387 -0.000381138 -0.005038832 0.000900757 0.004923310 -0.000525841 -0.003357227 -0.002920192 0.001378671 -0.005403404 0.006751240 0.000101235 0.001526614 -0.005712649 -0.003548385 0.000916227 0.007903386 -0.002667220 -0.004657702 0.001878427 -0.006069733 0.004206006 -0.006116619 0.001366485 -0.007943220 0.001332804 0.003777405 -0.008581215 0.000487555 -0.003509218 0.006561129 -0.000235116 -0.000113903 0.005442327 0.002571106 -0.007954874 -0.007541661 -0.000998889 -0.007211087 0.001738250 -0.003581777 0.004053465 -0.004316068 0.003123703 0.005853639 0.001792507 -0.004824698 -0.003634981 -0.003282873 0.006987489 0.001052467 0.050554909 0.012276941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.941520416286 -879.941600403784 -0.000079987498 -879.941599948127 0.000000455657 -879.941598242486 0.000001705640 -879.941597636461 0.000000606025 -879.941598566737 -0.000000930277 -879.941598553912 0.000000012825 -879.941598608301 -0.000000054389 -879.941598609039 -0.000000000737 -879.941598609147 -0.000000000109 -879.941598609173 -0.000000000025 -879.941598609 11 8.758410226910e+02 -4.585464963906e+03 1.565838799859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805131 -18.796312 -18.790029 -18.788308 -18.745696 -10.016130 -9.976127 -9.971768 -9.969877 -9.960909 -9.944843 -9.942723 -9.941652 -9.926037 -9.922224 -9.912316 -9.910841 -9.905132 -0.992700 -0.984708 -0.968214 -0.951944 -0.915114 -0.788096 -0.733511 -0.697153 -0.692128 -0.656726 -0.653352 -0.630691 -0.620055 -0.576496 -0.548004 -0.528093 -0.494371 -0.480119 -0.466273 -0.457050 -0.452871 -0.434579 -0.426356 -0.414173 -0.412295 -0.412143 -0.400460 -0.396911 -0.392996 -0.388565 -0.380812 -0.364420 -0.361573 -0.354802 -0.347367 -0.340800 -0.325511 -0.311013 -0.306832 -0.296569 -0.294954 -0.285404 -0.276076 -0.245414 -0.236131 -0.233021 -0.218383 -0.195653 -0.189416 -0.094937 -0.030761 -0.016820 0.011674 0.039801 0.042951 0.054988 0.056652 0.080528 0.089689 0.095766 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13231 0.85943 0.93979 0.91254 0.96603 1.30666 1.15840 0.17735 0.44308 0.39334 1.13231 0.85938 0.94191 0.90776 1.15331 0.96530 1.31411 0.37583 0.15761 0.48356 1.13231 0.85941 0.94218 0.90101 1.13018 1.03068 1.27299 0.30661 0.25060 0.45743 1.13242 0.85926 0.95317 0.89636 0.97744 1.17058 1.25969 0.16977 0.38012 0.48100 1.13253 0.85918 0.97527 0.85391 1.28432 1.05922 1.03303 0.43710 0.23826 0.39089 1.17434 0.81391 0.75523 0.41997 0.90852 0.91913 0.78362 -0.14754 -0.45112 0.20889 1.17434 0.81395 0.75823 0.35372 0.77024 0.91943 0.86866 -0.03393 0.09008 0.23039 1.17442 0.81386 0.76893 0.33194 0.87187 0.83805 0.83248 -0.03010 -0.09304 0.21298 1.17443 0.81387 0.76929 0.34145 0.94654 0.77114 0.81956 -0.08358 -0.01861 0.21380 1.17427 0.81399 0.74037 0.58335 0.89980 0.93473 0.81299 0.17488 0.15518 0.29504 1.17429 0.81396 0.74403 0.58991 0.90915 0.93544 0.79535 0.19549 0.16240 0.24241 1.17445 0.81390 0.76147 0.55032 0.92071 0.95986 0.70843 0.00208 0.16790 0.22619 1.17433 0.81403 0.74878 0.55820 0.89099 0.94627 0.78963 0.04517 0.12285 0.25236 1.17438 0.81430 0.74868 0.69106 0.83142 0.96673 0.82667 0.13851 0.19752 0.13178 1.17435 0.81430 0.74865 0.68941 0.96501 0.70012 0.96801 0.21559 0.06947 0.18782 1.17438 0.81431 0.75101 0.68125 0.77700 0.91911 0.92852 0.10116 0.17429 0.17658 1.17463 0.81392 0.80291 0.25009 0.88494 0.82375 0.73659 0.06091 0.05871 0.17811 1.17436 0.81433 0.75122 0.66898 0.69082 0.96332 0.97608 0.07323 0.18758 0.20566 0.51410 0.23691 0.51184 0.23022 0.51130 0.22670 0.51166 0.23685 0.50817 0.22255 0.51258 0.28112 0.51422 0.25405 0.51101 0.25722 0.51180 0.26431 0.51287 0.24275 0.51090 0.23636 0.51343 0.28226 0.51396 0.25682 0.50988 0.25060 0.51334 0.25632 0.50994 0.25115 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O 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 H H -0.288951 -0.291084 -0.283414 -0.279818 -0.263719 0.615050 0.054892 0.278597 0.252106 -0.584599 -0.562438 -0.285300 -0.342602 -0.521045 -0.532735 -0.497618 0.215437 -0.505585 0.248989 0.257946 0.261995 0.251497 0.269285 0.206301 0.231735 0.231768 0.223888 0.244383 0.252741 0.204309 0.229228 0.239519 0.230334 0.238905 0.00000 1.27192109e+00 3.00392095e-01 -7.45933221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2329 0.7635 -1.8960 3.8248 -88.2253 -95.6595 -107.5996 8.5080 -8.3512 3.4628 8.9362 1.5020 -10.4381 8.5080 -8.3512 3.4628 -21.4180 28.7423 57.1685 76.7037 -52.7164 -10.4532 10.9762 2.0299 12.1797 6.4094 -5935.4471 -1626.4689 -190.5910 305.6291 -43.3257 199.2281 0.6490 68.4866 -24.3282 -1537.2111 -1250.9700 -344.4769 26.4795 -0.3213 29.1089 0 -879.9415986 9.271E-9 7.741E-5 6.6438266,1.1166747,-7.7605013,6.3255078,-6.2088771,2.5745014 C01 [X(C13H16O5)] 1.2719211 0.3003921 -0.7459332 @ 0.000107359 -0.000034731 -0.000135285 0.000121762 0.000007878 -0.000051843 0.000146926 0.000008675 -0.000082653 -0.000034387 -0.000036081 0.000012424 -0.000097930 0.000266753 0.000014084 -0.000009765 -0.000135406 -0.000023289 -0.000002956 -0.000152789 0.000014323 -0.000231405 0.000111225 0.000026464 -0.000005203 -0.000043044 0.000087048 0.000060298 0.000030167 -0.000033972 0.000017899 0.000075620 -0.000034312 0.000052769 0.000058934 0.000026492 -0.000146827 0.000034237 0.000008290 -0.000116262 -0.000081579 0.000128314 0.000085313 -0.000012151 0.000024391 -0.000244176 0.000040499 -0.000001377 0.000255429 -0.000296423 -0.000056886 -0.000045608 -0.000031245 0.000009526 0.000025558 0.000007975 0.000019777 -0.000018257 0.000008631 0.000003739 -0.000004212 -0.000010805 0.000002874 0.000005576 0.000004521 0.000006257 0.000011070 0.000029816 -0.000025777 -0.000002489 0.000020187 -0.000007083 0.000007713 0.000015484 0.000009033 -0.000043675 0.000011630 -0.000001104 -0.000039174 0.000006276 -0.000004584 -0.000013382 -0.000023757 0.000000999 0.000076713 0.000050491 0.000015826 0.000050383 0.000007860 0.000027417 -0.000002118 -0.000001186 0.000023178 0.000008550 0.000031355 -0.000012698 0.000020196 0.000003092 0.000001021 0.000004313 0.000027892 0.000009385 236.13609999999989 AuxInfo=1/0/N:15,16,18,14,12,13,10,11,6,8,9,17,7,5,2,3,4,1/E:(1,2)(7,8)(10,11)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:34OOOOO1C3C3C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;s1;s2;s3;s4s5s13;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000146047 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.13609999999989 0 1 AuxInfo=1/0/N:15,16,18,14,12,13,10,11,6,8,9,17,7,5,2,3,4,1/E:(1,2)(7,8)(10,11)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:34OOOOO1C3C3C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;s1;s2;s3;s4s5s13;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13950.inp" -scrdir="/scratch/" chk=000146047-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000324 0.000085 0.029960 0.008138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.180411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1263.8435307329 212 496 212 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13609999999989 AuxInfo=1/0/N:15,16,18,14,12,13,10,11,6,8,9,17,7,5,2,3,4,1/E:(1,2)(7,8)(10,11)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:34OOOOO1C3C3C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;s1;s2;s3;s4s5s13;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.787192 0.000000 2.919152 4.907440 0.000000 8.960419 8.595152 7.208483 0.000000 8.657345 7.577094 7.645445 2.339240 0.000000 4.261956 3.771143 3.683772 4.904565 4.402292 0.000000 1.403584 2.396680 2.512756 7.613797 7.259991 2.863622 0.000000 2.484324 1.405505 3.779350 7.353576 6.574185 2.458853 1.431485 0.000000 2.438948 3.707328 1.398590 6.665311 6.712270 2.461945 1.429140 2.457566 0.000000 3.761910 2.482572 4.226545 6.116724 5.181759 1.424704 2.469069 1.407926 2.833559 0.000000 3.730908 4.225707 2.361299 5.265685 5.347347 1.414918 2.464228 2.822921 1.412472 2.445708 0.000000 5.727225 4.961193 4.892271 3.645304 2.937691 1.466459 4.329243 3.779888 3.822731 2.479079 2.532552 0.000000 6.670657 6.250950 5.264546 2.361883 2.452271 2.543213 5.299444 4.992496 4.482381 3.783118 3.072024 1.369167 0.000000 1.480810 2.917325 4.069216 9.966773 9.509243 5.194224 2.469880 3.123805 3.606409 4.474667 4.825991 6.628047 7.654620 0.000000 4.246944 1.466132 6.205126 8.765697 7.384937 4.293720 3.738745 2.455341 4.909618 2.871301 5.118924 5.158953 6.521827 4.283263 0.000000 2.812685 5.315356 1.474252 8.584679 9.004723 4.924210 3.051528 4.459992 2.502839 5.218813 3.699632 6.210879 6.646871 3.606341 6.734713 0.000000 8.087236 7.408343 6.728750 1.408014 1.259255 3.869124 6.701583 6.246919 5.948990 4.931364 4.541439 2.467359 1.473546 9.029405 7.462140 8.109499 0.000000 10.385145 9.844965 8.687324 1.478842 2.728109 6.248641 9.022550 8.664513 8.122962 7.366199 6.716805 4.893274 3.725662 11.364683 9.875680 10.060723 2.437991 0.000000 4.658069 2.759721 5.319615 6.228948 4.894565 2.174690 3.464193 2.180338 3.927686 1.094221 3.431826 2.662901 4.031371 5.210599 2.549718 6.297871 4.916986 7.333964 0.000000 4.580171 5.317163 2.505290 4.709363 5.260741 2.196575 3.434687 3.915472 2.144679 3.451877 1.093208 2.805364 2.822857 5.704788 6.196138 3.903385 4.260456 6.187659 4.355016 0.000000 6.273758 5.006184 5.834567 3.984133 2.571200 2.190500 4.894859 4.046837 4.652281 2.640644 3.486367 1.100362 2.100145 7.054548 4.884843 7.098849 2.614118 4.998278 2.350913 3.886212 0.000000 6.592395 6.633393 4.745470 2.467422 3.368839 2.870972 5.294407 5.283185 4.234821 4.265745 2.864250 2.170665 1.094080 7.652195 7.112502 6.132145 2.191425 3.945127 4.739353 2.243101 3.104363 0.000000 2.133572 2.238717 4.851304 10.096689 9.383019 5.229082 2.783158 2.902636 4.119935 4.249828 5.157631 6.595978 7.748683 1.101087 3.430372 4.599482 9.044708 11.439521 4.786515 6.141449 6.853893 7.899592 0.000000 2.134317 3.498777 4.007269 9.830892 9.468865 5.246362 2.774684 3.481918 3.645243 4.674311 4.804055 6.632545 7.581617 1.107949 4.810279 3.414907 8.948916 11.225820 5.437454 5.596532 7.104786 7.530987 1.812334 0.000000 2.059911 3.784513 4.585016 10.908108 10.523495 6.165581 3.341020 4.098956 4.375399 5.477951 5.689694 7.618565 8.610330 1.100592 5.101035 3.861392 10.009796 12.325659 6.216663 6.506233 8.074115 8.546364 1.811258 1.809359 0.000000 4.697868 2.130463 6.397889 8.384204 6.932626 4.175226 4.066180 2.756623 5.082901 2.843090 5.114956 4.876843 6.216165 5.020178 1.106482 7.105077 7.069118 9.441665 2.363705 6.147099 4.521202 6.864331 4.273787 5.624518 5.799433 0.000000 4.824897 2.134862 6.524518 8.463266 6.961042 4.246912 4.146287 2.798190 5.183883 2.872563 5.215428 4.934075 6.293405 4.748451 1.107001 7.087538 7.129038 9.508723 2.330560 6.255097 4.538846 6.964920 3.908331 5.048306 5.669559 1.810709 0.000000 4.648934 2.048430 6.950209 9.862849 8.442988 5.361689 4.441968 3.330356 5.733961 3.943433 6.099820 6.258333 7.620356 4.436133 1.099884 7.313773 8.553810 10.961152 3.643623 7.188094 5.967454 8.197266 3.438793 5.053269 5.092251 1.804990 1.804771 0.000000 2.395848 5.136804 2.134461 9.325191 9.611542 5.378713 3.080517 4.499484 2.928509 5.460624 4.266231 6.746263 7.301371 3.211289 6.589222 1.100415 8.774377 10.803266 6.509705 4.617741 7.566827 6.858486 4.236099 3.304724 3.213511 6.949270 7.092186 7.043564 0.000000 2.835362 5.131962 2.138103 8.782456 9.075808 4.993911 3.067046 4.366385 2.751984 5.165595 3.911343 6.286617 6.801968 3.209321 6.534967 1.107010 8.242419 10.240372 6.197325 4.218012 7.108065 6.369822 4.191791 2.706182 3.571484 7.055959 6.763467 7.081471 1.804812 0.000000 3.894545 6.403694 2.045494 8.815381 9.498086 5.663172 4.099329 5.492554 3.338033 6.137797 4.330638 6.833883 7.078372 4.647620 7.811629 1.101375 8.507957 10.278472 7.227004 4.270149 7.795953 6.418191 5.669607 4.384638 4.797867 8.148537 8.142171 8.410314 1.813704 1.805488 0.000000 10.670792 9.972368 9.130276 2.131435 2.706099 6.507049 9.309524 8.857322 8.492986 7.529399 7.089899 5.115060 4.079729 11.692947 9.895684 10.550153 2.728027 1.103481 7.401201 6.647162 5.078855 4.437072 11.706979 11.649948 12.644339 9.351958 9.577584 10.960084 11.212668 10.785509 10.822053 0.000000 10.964836 10.648466 9.033619 2.057049 3.796450 6.959550 9.636785 9.410365 8.623572 8.168394 7.245691 5.692134 4.418132 11.985242 10.776946 10.383135 3.321705 1.099247 8.233811 6.579881 5.932991 4.388810 12.141986 11.813065 12.913999 10.359864 10.441561 11.870234 11.165371 10.606007 10.488280 1.816494 0.000000 10.698351 9.993859 9.130649 2.131359 2.712625 6.510676 9.313363 8.866580 8.489826 7.537111 7.087553 5.119513 4.082346 11.565161 9.943610 10.455297 2.732021 1.103526 7.414002 6.637381 5.085479 4.437833 11.584331 11.362037 12.569017 9.575588 9.460661 11.017167 11.230955 10.523235 10.715061 1.795430 1.816452 0.000000 C13H16O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13609999999989 AuxInfo=1/0/N:15,16,18,14,12,13,10,11,6,8,9,17,7,5,2,3,4,1/E:(1,2)(7,8)(10,11)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:34OOOOO1C3C3C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s6s8;s6s9;s6;s12;s1;s2;s3;s4s5s13;s4;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7218947 0.1698482 0.1389440 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8302 LenP2D= 26453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.36D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 203 203 203 203 203 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -879.669602649840 -879.624103249613 0.045499400227 -879.825494487797 -0.201391238184 -879.821693273151 0.003801214646 -879.918929067756 -0.097235794605 -879.939988051231 -0.021058983475 -879.941021399352 -0.001033348121 -879.941496885800 -0.000475486448 -879.941514884064 -0.000017998264 -879.941573166153 -0.000058282089 -879.941572587725 0.000000578428 -879.941573532872 -0.000000945148 -879.941573562664 -0.000000029792 -879.941573591900 -0.000000029236 -879.941573595045 -0.000000003145 -879.941573595340 -0.000000000295 -879.941573595358 -0.000000000018 -879.941573595324 0.000000000034 -879.941573595 18 8.758412248569e+02 -4.585465435872e+03 1.565839106687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736154. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 1.01D+03 2.70D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 2.83D+02 4.21D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 9.70D-01 9.54D-02. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 4.03D-04 1.96D-03. 73 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 4.67D-08 1.96D-05. 7 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 5.10D-12 2.56D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 1.09D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.439 -3.108 179.661 -1.298 1.626 84.681 573.421 -11.786 353.101 6.955 11.839 132.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2025.100S 2017-07-21T07:49:45.000+02:00 -18.80513 -18.79631 -18.79003 -18.78831 -18.74569 -10.01613 -9.97612 -9.97176 -9.96986 -9.96091 -9.94484 -9.94272 -9.94165 -9.92602 -9.92222 -9.91231 -9.91084 -9.90512 -0.99270 -0.98471 -0.96821 -0.95194 -0.91511 -0.78809 -0.73351 -0.69715 -0.69213 -0.65672 -0.65335 -0.63069 -0.62005 -0.57649 -0.54800 -0.52809 -0.49437 -0.48011 -0.46627 -0.45705 -0.45287 -0.43458 -0.42635 -0.41417 -0.41229 -0.41214 -0.40046 -0.39691 -0.39299 -0.38856 -0.38081 -0.36442 -0.36157 -0.35480 -0.34736 -0.34080 -0.32551 -0.31101 -0.30683 -0.29657 -0.29495 -0.28540 -0.27607 -0.24541 -0.23613 -0.23302 -0.21838 -0.19565 -0.18941 -0.09493 -0.03075 -0.01682 0.01168 0.03980 0.04295 0.05499 0.05666 0.08053 0.08970 0.09578 0.10236 0.10660 0.10909 0.13178 0.13381 0.14916 0.15707 0.15825 0.16232 0.16309 0.17110 0.17998 0.18021 0.18373 0.18606 0.19230 0.20339 0.20659 0.21385 0.21715 0.22983 0.23480 0.23948 0.24480 0.25343 0.25804 0.26784 0.27003 0.27429 0.28250 0.28636 0.29658 0.30188 0.30549 0.30911 0.31972 0.32377 0.33083 0.34138 0.34688 0.35529 0.36287 0.36584 0.37983 0.38953 0.38980 0.39909 0.41104 0.41866 0.42829 0.43409 0.44972 0.46158 0.46913 0.47892 0.48662 0.51484 0.53382 0.53509 0.54546 0.56898 0.58895 0.61912 0.62036 0.64786 0.68473 0.69606 0.71223 0.71866 0.73932 0.75306 0.76488 0.78411 0.78937 0.80850 0.81324 0.81911 0.83293 0.84547 0.84939 0.85508 0.88869 0.90217 0.91076 0.94460 0.95651 0.97368 1.01434 1.01698 1.03240 1.03841 1.04477 1.04994 1.05933 1.06979 1.08527 1.08708 1.10935 1.12487 1.13144 1.13971 1.15196 1.17061 1.18791 1.21779 1.24395 1.25997 1.31168 1.32890 1.40738 1.44420 1.65406 1.72607 1.73919 1.75996 1.80994 22.25472 22.43374 22.50004 22.51059 22.51515 22.52046 22.53115 22.57783 22.62570 22.67065 22.72689 22.74184 22.79422 41.51429 41.53760 41.54876 41.56031 41.57285 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O 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 H H -0.288961 -0.291067 -0.283403 -0.279827 -0.263738 0.615139 0.054966 0.278324 0.252050 -0.584378 -0.562411 -0.285342 -0.342621 -0.521060 -0.532688 -0.497652 0.215507 -0.505634 0.248956 0.257923 0.261994 0.251498 0.269292 0.206292 0.231738 0.231756 0.223874 0.244380 0.252748 0.204323 0.229232 0.239524 0.230350 0.238918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O C C C C C C C C C C C C C -0.288961 -0.291067 -0.283403 -0.279827 -0.263738 0.615139 0.054966 0.278324 0.252050 -0.335422 -0.304488 -0.023348 -0.091123 0.186261 0.167322 0.188651 0.215507 0.203158 0.00000 -1.27195466e+00 3.39308210e-01 7.28801111e-01 3.20439329e+02 -3.10774514e+00 1.79660748e+02 -1.29759074e+00 1.62600750e+00 8.46811003e+01 -6.5373 -3.6672 0.0003 0.0006 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