Gaussian 09 GINC-KIMIK2128 EGARCIAP Opt freq EM64L-G09RevD.01 13-Mar-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 30 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=ethanol,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 168.10520000000002 -1 1 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.154,-1.6204,-.4944;.9152,-.8472,.3753;.7323,-1.1095,1.4437;2.0026,-1.0128,.2261;.6509,.6506,.233;1.6759,1.5606,-.0386;-.6556,1.1512,.3598;1.4148,2.9298,-.1724;2.6963,1.1978,-.151;-.9153,2.5134,.2278;-1.4664,.4501,.5443;.116,3.4304,-.0382;2.2322,3.6149,-.3901;-1.9357,2.8798,.3326;-.1771,4.9089,-.1588;-1.0564,5.0934,-.7875;-.3876,5.3557,.8222;.6689,5.4524,-.5926;-2.178,-1.8599,.5501;-1.2521,-1.7616,.1024;-3.1292,-1.8197,-.4875;-3.1111,-2.7218,-1.1266;-4.1364,-1.7497,-.0537;-2.9956,-.9515,-1.1541;1.5987,-3.7172,-.6976;.9954,-2.884,-.6647;1.2569,-4.4923,.4235;.2055,-4.835,.4124;1.8889,-5.3909,.4479;1.4071,-3.9616,1.3812; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28510.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=ethanol,pcm) nosymm e 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 16 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3906 1.534 1.5277 1.1152 1.11 1.5276 1.3973 1.4048 1.4003 1.0888 1.3931 1.0877 1.3984 1.0885 1.4054 1.0892 1.5121 1.0966 1.0983 1.0951 1.0332 1.4081 1.1057 1.0989 1.1027 1.0292 1.4052 1.1059 1.0988 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 20 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 22 23 24 23 24 24 27 28 29 30 29 30 30 108.0367 103.187 118.1719 112.249 111.6684 113.0902 104.7363 106.9445 107.6556 121.988 120.1253 117.8828 121.2392 119.3734 119.3872 120.8842 118.6143 120.4906 120.9334 119.6385 119.4271 121.2729 119.6343 119.0927 117.7853 121.4928 120.7188 111.448 111.3244 111.539 106.859 107.9885 107.4558 106.4609 113.0573 109.2709 112.7053 107.1671 106.9135 107.4306 106.1671 113.2119 109.195 113.1656 107.0796 106.6631 107.182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 1 1 1 1 20 26 20 26 19 25 19 25 7 30 7 30 -1 -1 -2 -2 179.7107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.7588 182.8657 183.0896 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 20 20 20 26 26 26 2 26 2 20 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 20 20 20 26 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 25 25 25 2 2 2 2 2 2 19 19 25 25 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 27 27 27 3 4 5 3 4 5 21 21 27 27 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 22 23 24 28 29 30 41.2234 158.4987 -79.8892 -84.6689 32.6064 154.2185 142.768 -101.5151 83.4255 -34.3791 -123.8285 55.4399 112.1033 -68.6282 0.0151 179.2836 179.6835 -0.1478 0.3994 -179.432 -179.747 -0.9403 -0.449 178.3577 -0.0105 -179.633 179.8209 0.1984 0.1126 -179.8411 -178.6718 1.3745 -0.3296 179.0336 179.2937 -1.3431 0.2794 -179.0889 -179.7666 0.8651 134.765 -106.0351 13.9828 -45.8904 73.3096 -166.6725 70.227 -170.5214 -51.1624 61.8908 -178.9212 -59.6336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 180 0.10000e-02 0.10000e-05 F 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. NBasis= 229 RedAO= T EigKep= 4.15D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Berny optimization. local minimum Step number 29 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00150 0.00313 0.00546 0.00697 0.01069 0.01282 0.01462 0.01552 0.01848 0.02072 0.02098 0.02099 0.02104 0.02137 0.02201 0.02517 0.03153 0.04500 0.05011 0.05257 0.06311 0.07006 0.07089 0.07141 0.07509 0.09936 0.10036 0.10316 0.10477 0.10574 0.10678 0.11739 0.13544 0.14409 0.15916 0.15999 0.16000 0.16000 0.16001 0.16001 0.16012 0.16046 0.16096 0.16149 0.16337 0.16590 0.17504 0.19486 0.21996 0.22948 0.23526 0.24049 0.24949 0.25489 0.29514 0.31148 0.32039 0.32593 0.33031 0.33063 0.33346 0.33531 0.33817 0.33862 0.33875 0.34064 0.34224 0.34264 0.34911 0.34955 0.34984 0.37949 0.41423 0.41582 0.42010 0.42854 0.44316 0.45031 0.45496 0.45545 0.46339 0.47384 0.49894 -1.47388726e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.61736 2.90470 2.95634 2.11184 2.10261 2.88924 2.64215 2.65398 2.64463 2.05812 2.63313 2.05359 2.64365 2.05724 2.65478 2.05825 2.85713 2.07259 2.07533 2.06944 1.95040 2.66310 2.08786 2.07589 2.08768 1.93311 2.66482 2.08176 2.07810 2.09297 1.95078 1.84494 1.67242 1.96699 1.95670 1.98076 1.81721 1.86036 1.87085 2.13024 2.09778 2.05513 2.11704 2.08343 2.08268 2.11115 2.07059 2.10140 2.11167 2.08730 2.08418 2.11739 2.08635 2.07944 2.05398 2.12148 2.10768 1.94546 1.94317 1.94662 1.86474 1.88384 1.87623 1.84068 1.97005 1.90450 1.96603 1.87406 1.86943 1.87526 1.84122 1.96291 1.90607 1.97196 1.88691 1.86469 1.86703 3.15105 3.04656 3.04984 3.09761 0.78721 2.83077 -1.32958 -1.01136 1.03221 -3.12815 2.50125 -1.85863 1.39760 -0.58920 -2.37517 0.77586 1.73249 -1.39966 -0.20508 2.94595 -3.12887 0.02242 0.00350 -3.12839 3.12797 -0.00355 -0.00459 -3.13610 -0.00048 -3.13400 3.13142 -0.00210 0.00270 -3.14062 3.13403 -0.00928 -0.00152 3.13002 3.13201 -0.01963 0.00043 -3.13120 -3.13946 0.01210 2.30501 -1.89778 0.19797 -0.84694 1.23346 -2.95397 1.05944 3.14155 -1.06058 0.78563 2.88040 -1.32724 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00011 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00012 -0.00005 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00009 0.00001 0.00014 0.00013 0.00013 0.00012 0.00024 0.00024 0.00023 -0.00010 -0.00025 -0.00012 -0.00012 0.00007 0.00007 0.00008 0.00008 0.00007 0.00007 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00022 -0.00022 -0.00022 -0.00021 -0.00021 -0.00021 0.00010 0.00010 0.00010 0.00013 0.00011 0.00012 0.00000 0.00007 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00002 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00015 -0.00008 -0.00007 -0.00013 0.00000 -0.00002 -0.00003 -0.00004 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00004 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00004 0.00000 0.00003 -0.00001 -0.00003 0.00001 -0.00002 -0.00040 -0.00040 -0.00039 -0.00037 -0.00037 -0.00036 0.00000 0.00000 0.00000 0.00020 0.00019 0.00019 0.00001 0.00004 -0.00008 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00007 -0.00008 -0.00006 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00008 -0.00002 0.00013 0.00016 0.00014 0.00013 0.00024 0.00022 0.00021 -0.00024 -0.00033 -0.00019 -0.00025 0.00008 0.00006 0.00006 0.00004 0.00006 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00005 0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00003 -0.00062 -0.00062 -0.00061 -0.00058 -0.00058 -0.00057 0.00010 0.00010 0.00010 0.00032 0.00030 0.00031 2.61737 2.90474 2.95626 2.11184 2.10261 2.88924 2.64214 2.65399 2.64464 2.05812 2.63312 2.05359 2.64364 2.05724 2.65479 2.05825 2.85713 2.07259 2.07533 2.06944 1.95039 2.66310 2.08786 2.07589 2.08768 1.93314 2.66480 2.08178 2.07810 2.09296 1.95085 1.84486 1.67236 1.96698 1.95669 1.98079 1.81721 1.86037 1.87083 2.13022 2.09780 2.05512 2.11704 2.08343 2.08268 2.11115 2.07059 2.10140 2.11167 2.08729 2.08419 2.11739 2.08636 2.07943 2.05398 2.12149 2.10767 1.94546 1.94317 1.94662 1.86474 1.88383 1.87624 1.84067 1.97006 1.90451 1.96603 1.87405 1.86943 1.87526 1.84127 1.96293 1.90608 1.97198 1.88688 1.86468 1.86704 3.15103 3.04664 3.04982 3.09774 0.78737 2.83091 -1.32946 -1.01112 1.03243 -3.12794 2.50101 -1.85896 1.39741 -0.58945 -2.37509 0.77592 1.73255 -1.39963 -0.20501 2.94600 -3.12889 0.02239 0.00351 -3.12840 3.12799 -0.00355 -0.00458 -3.13613 -0.00049 -3.13401 3.13142 -0.00211 0.00268 -3.14063 3.13405 -0.00926 -0.00151 3.13007 3.13202 -0.01958 0.00043 -3.13124 -3.13945 0.01207 2.30439 -1.89840 0.19737 -0.84752 1.23288 -2.95454 1.05954 -3.14154 -1.06047 0.78595 2.88070 -1.32693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001292 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.739449e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.385 1.5371 1.5644 1.1175 1.1127 1.5289 1.3982 1.4044 1.3995 1.0891 1.3934 1.0867 1.399 1.0886 1.4048 1.0892 1.5119 1.0968 1.0982 1.0951 1.0321 1.4093 1.1048 1.0985 1.1048 1.023 1.4102 1.1016 1.0997 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 20 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 22 23 24 23 24 24 27 28 29 30 29 30 30 111.7715 105.7072 95.8228 112.7001 112.1109 113.4894 104.1184 106.5907 107.1916 122.0536 120.194 117.7502 121.2972 119.3715 119.329 120.9601 118.6361 120.4012 120.99 119.5934 119.415 121.3176 119.5392 119.1432 117.6844 121.5518 120.7613 111.4667 111.3354 111.5331 106.8418 107.9362 107.5001 105.4634 112.8757 109.1197 112.6454 107.3757 107.1105 107.4443 105.494 112.4662 109.2097 112.9852 108.1122 106.8388 106.9731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 1 1 1 20 26 20 19 25 19 7 30 7 -1 -1 -2 180.5419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.555 174.743 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 20 20 20 26 26 26 2 26 2 20 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 20 20 20 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 25 25 2 2 2 2 2 2 19 19 25 25 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 27 27 3 4 5 3 4 5 21 21 27 27 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 22 23 24 28 29 45.1036 162.191 -76.1796 -57.9464 59.141 -179.2296 143.311 -106.4915 80.0768 -33.7589 -136.0872 44.4534 99.2646 -80.1947 -11.75 168.7906 -179.2713 1.2845 0.2007 -179.2435 179.2194 -0.2031 -0.2629 -179.6854 -0.0275 -179.565 179.4169 -0.1206 0.1544 -179.944 179.5668 -0.5317 -0.0871 179.3372 179.4512 -1.1245 0.0244 -179.4048 -179.8776 0.6933 132.0673 -108.7347 11.3431 -48.5259 70.6721 -169.2501 60.7017 -180.0026 -60.7665 45.0132 165.0349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0228332751 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 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 0 168.10520000000002 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AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.3318,-1.5791,-.7562;1.2062,-.7867,-.031;1.2932,-1.1059,1.0365;2.2473,-.8488,-.4185;.8176,.6919,-.0142;1.7591,1.7087,-.2001;-.5176,1.0689,.2037;1.3884,3.0578,-.1667;2.8,1.4459,-.3834;-.8867,2.4121,.2382;-1.2605,.2904,.3551;.0592,3.4343,.0539;2.1432,3.8268,-.322;-1.9288,2.6784,.4098;-.3529,4.888,.1072;-1.2367,5.0777,-.5139;-.6115,5.1927,1.1301;.4506,5.5465,-.2394;-1.8909,-2.0162,.4508;-.972,-1.8421,.0142;-2.8193,-2.002,-.6093;-2.62,-2.7826,-1.3652;-3.8259,-2.1829,-.2083;-2.8436,-1.0337,-1.1405;1.2071,-3.9924,-.4606;.8839,-3.038,-.6367;.7028,-4.3323,.8116;-.3531,-4.0441,.9367;.7791,-5.4203,.9523;1.2649,-3.859,1.6403; 0.000000 1.385047 0.000000 2.088516 1.117539 0.000000 2.077612 1.112651 1.758834 0.000000 2.438040 1.528921 2.135939 2.140376 0.000000 3.627117 2.561533 3.109388 2.612796 1.398163 0.000000 2.941899 2.543588 2.949989 3.421894 1.404423 2.399136 0.000000 4.792100 3.851193 4.335092 4.007769 2.438509 1.399480 2.779487 0.000000 3.921913 2.765690 3.286082 2.360542 2.152846 1.089109 3.390198 2.153571 0.000000 4.289888 3.832093 4.214910 4.570173 2.434623 2.772584 1.393395 2.399347 3.861591 0.000000 2.695444 2.719145 2.989204 3.768411 2.148534 3.382018 1.086712 3.866183 4.285851 2.157554 0.000000 5.085699 4.374862 4.806389 4.832735 2.846106 2.435517 2.439282 1.398959 3.414221 1.404848 3.422932 0.000000 5.717733 4.716636 5.186435 4.677669 3.417460 2.156028 3.868041 1.088644 2.470571 3.390460 4.954735 2.153645 0.000000 4.959423 4.693527 5.009477 5.528712 3.415926 3.861725 2.150423 3.388205 4.950747 1.089177 2.480349 2.156439 4.293618 0.000000 6.560273 5.886581 6.284890 6.320402 4.357950 3.829182 3.823845 2.540977 4.693538 2.536186 4.692898 1.511927 2.746001 2.730850 0.000000 6.843324 6.371158 6.858615 6.875295 4.868738 4.519184 4.135472 3.330363 5.431535 2.791692 4.865584 2.168528 3.608989 2.662499 1.096767 0.000000 7.092654 6.356566 6.581014 6.860815 4.858930 4.419013 4.227669 3.199880 5.288475 2.933137 5.005517 2.168000 3.400378 2.928539 1.098219 1.762650 0.000000 7.145251 6.381500 6.825840 6.645246 4.873617 4.054900 4.602419 2.660515 4.728141 3.441051 5.559476 2.168085 2.414349 3.782707 1.095102 1.772543 1.768793 0.000000 2.566772 3.366795 3.362991 4.386682 3.858191 5.255525 3.385920 6.072840 5.889481 4.545630 2.393020 5.802359 7.142130 4.694852 7.081705 7.188943 7.352991 7.946817 0.000000 1.537099 2.420809 2.591934 3.396743 3.102348 4.484739 2.952304 5.441735 5.019649 4.260893 2.178698 5.376305 6.477090 4.637482 6.759103 6.944893 7.131888 7.528505 1.032108 0.000000 3.182803 4.244529 4.519309 5.199720 4.564917 5.907510 3.922881 6.595573 6.596651 4.892556 2.935075 6.186963 7.660468 4.872062 7.353108 7.255006 7.724242 8.234558 1.409251 1.956231 0.000000 3.245420 4.517047 4.888019 5.322298 5.071001 6.380155 4.660027 7.184281 6.944137 5.706181 3.775060 6.916800 8.213404 5.783678 8.133040 8.026369 8.594626 8.948175 2.101713 2.345927 1.104848 0.000000 4.236961 5.225243 5.377272 6.221617 5.464888 6.807182 4.657167 7.392951 7.556606 5.472901 3.607780 6.834919 8.471086 5.254844 7.884138 7.714527 8.156275 8.833634 2.051060 2.882819 1.098514 1.775479 0.000000 3.244747 4.206270 4.675196 5.145154 4.201260 5.439646 3.411413 5.966365 6.210600 4.195645 2.548724 5.460337 7.011496 4.125451 6.544180 6.350040 6.993292 7.413599 2.098893 2.343004 1.104755 1.777471 1.776184 0.000000 2.584138 3.234386 3.252797 3.311563 4.721664 5.733723 5.388234 7.058657 5.667336 6.774234 5.009685 7.532483 7.876232 7.422339 9.034249 9.393693 9.497643 9.571408 3.786001 3.098075 4.494021 4.114455 5.354392 5.062085 0.000000 1.564430 2.353508 2.588402 2.588299 3.782066 4.846419 4.420046 6.134630 4.882723 5.796857 4.081645 6.561023 6.986378 6.456219 8.056286 8.389006 8.549998 8.604555 3.150518 2.301747 3.845471 3.587905 4.805905 4.262041 1.022960 0.000000 3.190026 3.678969 3.287681 4.004260 5.092954 6.215590 5.570671 7.486041 6.262137 6.952871 5.043057 7.829967 8.362439 7.499115 9.307243 9.698796 9.620596 9.937754 3.495990 3.105216 4.455887 4.263972 5.115642 5.221980 1.410160 1.950822 0.000000 3.067806 3.738737 3.369410 4.336902 4.970348 6.232837 5.167891 7.395034 6.467187 6.515730 4.466462 7.541554 8.352577 6.924739 8.970501 9.278547 9.242470 9.695761 2.591032 2.466392 3.555666 3.468337 4.103167 4.424972 2.095089 2.240030 1.101622 0.000000 4.227784 4.755984 4.345725 4.993368 6.188278 7.287745 6.659719 8.573284 7.280990 8.039354 6.093330 8.929102 9.433583 8.556624 10.404633 10.789839 10.705252 11.036224 4.355296 4.092722 5.203109 4.886961 5.747552 6.061901 2.053855 2.865514 1.099684 1.782160 0.000000 3.436849 3.497914 2.818647 3.776936 4.862921 5.884762 5.433728 7.149966 5.881633 6.776542 5.024613 7.560541 7.980752 7.379095 9.026459 9.526922 9.258243 9.625951 3.843153 3.422871 5.018966 5.028358 5.669521 5.709222 2.105941 2.450250 1.107551 1.774012 1.773999 0.000000 1.3166451 0.3267834 0.2735978 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 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. NBasis= 229 RedAO= T EigKep= 4.09D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 228 228 MxSgAt= 30 MxSgA2= 30. 1 -2.39158067e-01 3.84466093e+00 4.67441828e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 8 1 6 1 1 1 8 1 6 1 1 1 -0.000290953 0.002881590 -0.000492793 -0.001336720 0.000412842 -0.001111194 0.000110761 0.000158334 0.000649956 0.000051094 -0.000194641 0.000097877 0.000572953 -0.000858009 0.000003246 -0.000105427 0.000767046 0.000421455 -0.000209271 -0.000119165 -0.001670308 -0.000010766 -0.000314980 0.000003561 0.000079313 -0.000071094 -0.000116194 -0.000032128 -0.000028431 0.000345972 0.000351576 -0.000081737 0.001002426 -0.000126420 0.000230221 0.000040133 0.000064816 0.000034243 0.000036659 -0.000039244 -0.000111866 -0.000175295 -0.000045273 -0.000113485 0.000030859 0.000001967 0.000034832 -0.000033491 0.000006397 0.000028005 0.000024710 0.000018630 0.000034165 -0.000017931 -0.000117924 0.000803725 -0.001468288 0.001002233 -0.002976733 0.003123903 0.000606550 -0.000295646 0.000539374 0.000075732 -0.000386077 -0.000144365 -0.000039699 -0.000023601 -0.000038395 -0.000211269 0.001224531 -0.000619726 0.000958528 -0.000727141 -0.000568241 -0.000407356 -0.001043424 -0.000195814 -0.000690200 0.000761511 -0.000150184 -0.000447631 -0.000053632 0.000094366 0.000207707 -0.000146736 -0.000044075 0.000002021 0.000175352 0.000431796 0.003123903 0.000733929 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.081929315789 -617.081930749124 -0.000001433335 -617.081930765517 -0.000000016393 -617.081930769253 -0.000000003735 -617.081930769620 -0.000000000367 -617.081930769625 -0.000000000005 -617.081930769630 -0.000000000005 -617.081930770 7 6.113689984665e+02 -3.024680126315e+03 1.011207751471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=356098942. IVT= 426819 IEndB= 426819 NGot= 2952790016 MDV= 2605583918 LenX= 2605583918 LenY= 2605531036 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT8917.800S 2024-03-13T17:42:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.747136 -0.061994 0.068210 0.077395 0.145060 -0.211409 -0.206283 -0.203250 0.120987 -0.204142 0.143080 0.165027 0.123354 0.122138 -0.533584 0.159490 0.162485 0.156817 -0.713042 0.443609 -0.197069 0.107240 0.124367 0.109979 -0.719517 0.431826 -0.196048 0.103741 0.121361 0.107307 -1.00000 -10.19148 -10.18225 -10.17388 -10.17322 -10.17178 -10.17068 -10.16781 -10.16502 -0.96026 -0.95226 -0.89789 -0.83599 -0.75692 -0.72485 -0.68037 -0.64224 -0.63639 -0.60631 -0.58728 -0.54842 -0.47574 -0.46423 -0.45478 -0.44587 -0.43449 -0.40888 -0.40833 -0.39944 -0.39814 -0.39445 -0.38659 -0.38390 -0.38004 -0.36965 -0.34703 -0.33101 -0.32461 -0.31616 -0.29518 -0.28672 -0.23520 -0.22813 -0.22163 -0.21718 -0.18655 -0.18376 0.01337 0.01701 0.11059 0.11622 0.12816 0.13268 0.15112 0.15780 0.16334 0.17334 0.18131 0.18846 0.19040 0.19113 0.19550 0.20335 0.21352 0.21677 0.22983 0.24679 0.26159 0.26613 0.29131 0.32988 0.34630 0.35349 0.36661 0.37818 0.39704 0.50091 0.52041 0.52817 0.53015 0.54719 0.56151 0.56645 0.56836 0.57063 0.58103 0.59896 0.60332 0.60611 0.61214 0.62385 0.63352 0.64107 0.64482 0.67052 0.67551 0.71825 0.72582 0.73961 0.75868 0.76423 0.78228 0.79861 0.80526 0.83435 0.84291 0.86337 0.86685 0.87590 0.88228 0.88401 0.89082 0.89849 0.90586 0.92129 0.93417 0.94261 0.95787 0.96426 0.98229 0.99275 1.00939 1.01678 1.03120 1.04039 1.05268 1.06708 1.10101 1.12409 1.13747 1.14310 1.19032 1.20251 1.20543 1.24198 1.26009 1.29631 1.30921 1.34098 1.40222 1.41314 1.42494 1.46181 1.47592 1.48769 1.49387 1.49890 1.50574 1.51545 1.53371 1.53570 1.55163 1.58110 1.63526 1.71886 1.72608 1.76347 1.80183 1.80600 1.82167 1.83007 1.84713 1.87143 1.87439 1.89145 1.92006 1.93717 1.95027 1.99829 2.01004 2.04722 2.07236 2.09959 2.10618 2.11887 2.13590 2.14375 2.15235 2.16281 2.16686 2.17822 2.19377 2.20765 2.23215 2.31049 2.32042 2.33016 2.33299 2.36282 2.38581 2.41240 2.41625 2.44053 2.44863 2.45611 2.48296 2.55123 2.62166 2.63478 2.64400 2.67438 2.68401 2.77691 2.80113 2.84526 2.86475 2.90107 2.91731 2.93863 2.98980 3.11380 3.42398 3.87843 3.97412 4.10728 4.13389 4.15046 4.18054 4.24080 4.25984 4.28680 4.34244 4.36417 4.48289 4.73487 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.747775 -0.052430 0.072622 0.074070 0.136231 -0.210322 -0.205556 -0.203960 0.119728 -0.205812 0.143302 0.164999 0.123165 0.121624 -0.533763 0.159678 0.162182 0.156559 -0.705241 0.456183 -0.200026 0.111378 0.125263 0.108086 -0.727751 0.427658 -0.207227 0.124612 0.115094 0.097429 -1.00000 -3.77632933e-01 4.14404170e+00 6.45690776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9598 10.5331 1.6412 10.7033 -86.9334 -114.6326 -88.2844 5.1582 4.2895 -5.3180 9.6834 -18.0158 8.3324 5.1582 4.2895 -5.3180 -8.3395 126.0180 5.5518 -35.0940 21.8999 -4.7668 -3.4187 -3.8482 23.5608 -16.4840 -1036.9768 -4541.6544 -213.9594 -42.6157 -3.0034 82.7057 -94.0421 -6.8795 10.2421 -930.8137 -220.0970 -763.0083 3.0016 34.7824 -27.5267 0 -617.0819308 2.026E-9 4.482E-6 7.1993656,-13.3942894,6.1949239,3.8349967,3.1891625,-3.9537817 C01 [X(C10H17O3)] -0.3488951 4.1074327 0.5985271 0.000007437 0.000005171 -0.000005524 -0.000006486 0.000001228 0.000004338 -0.000002246 -0.000000820 0.000005700 0.000002556 -0.000001489 0.000007782 0.000004976 -0.000000953 0.000002793 0.000000497 -0.000004192 0.000003302 -0.000003628 0.000004550 -0.000002125 -0.000002170 0.000001896 -0.000001091 0.000001966 -0.000001234 0.000007194 -0.000001054 -0.000003555 -0.000001854 0.000000182 0.000001629 -0.000002659 0.000007419 0.000001457 -0.000002388 0.000003158 -0.000001655 0.000003475 0.000000148 0.000001775 -0.000008425 0.000001638 0.000000257 -0.000004420 0.000004538 0.000000639 -0.000010108 -0.000003028 0.000000273 -0.000007302 0.000003570 -0.000000395 -0.000002571 0.000001538 0.000000050 -0.000003098 -0.000009289 -0.000000863 0.000003594 0.000001766 0.000002096 -0.000006356 0.000002053 -0.000001380 -0.000004960 -0.000000807 0.000002085 -0.000009072 0.000003743 0.000000108 -0.000007712 -0.000002978 0.000002739 0.000007007 0.000002450 -0.000011042 0.000009264 0.000001625 0.000002198 0.000004118 -0.000005856 -0.000000994 0.000005280 -0.000005802 -0.000000596 0.000008541 -0.000007916 0.000001021 0.000007277 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.3318,-1.5791,-.7562;1.2062,-.7867,-.031;1.2932,-1.1059,1.0365;2.2473,-.8488,-.4185;.8176,.6919,-.0142;1.7591,1.7087,-.2001;-.5176,1.0689,.2037;1.3884,3.0578,-.1667;2.8,1.4459,-.3834;-.8867,2.4121,.2382;-1.2605,.2904,.3551;.0592,3.4343,.0539;2.1432,3.8268,-.322;-1.9288,2.6784,.4098;-.3529,4.888,.1072;-1.2367,5.0777,-.5139;-.6115,5.1927,1.1301;.4506,5.5465,-.2394;-1.8909,-2.0162,.4508;-.972,-1.8421,.0142;-2.8193,-2.002,-.6093;-2.62,-2.7826,-1.3652;-3.8259,-2.1829,-.2083;-2.8436,-1.0337,-1.1405;1.2071,-3.9924,-.4606;.8839,-3.038,-.6367;.7028,-4.3323,.8116;-.3531,-4.0441,.9367;.7791,-5.4203,.9523;1.2649,-3.859,1.6403; Gaussian 09 GINC-KIMIK2128 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d)Freq 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 0 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.3318,-1.5791,-.7562;1.2062,-.7867,-.031;1.2932,-1.1059,1.0365;2.2473,-.8488,-.4185;.8176,.6919,-.0142;1.7591,1.7087,-.2001;-.5176,1.0689,.2037;1.3884,3.0578,-.1667;2.8,1.4459,-.3834;-.8867,2.4121,.2382;-1.2605,.2904,.3551;.0592,3.4343,.0539;2.1432,3.8268,-.322;-1.9288,2.6784,.4098;-.3529,4.888,.1072;-1.2367,5.0777,-.5139;-.6115,5.1927,1.1301;.4506,5.5465,-.2394;-1.8909,-2.0162,.4508;-.972,-1.8421,.0142;-2.8193,-2.002,-.6093;-2.62,-2.7826,-1.3652;-3.8259,-2.1829,-.2083;-2.8436,-1.0337,-1.1405;1.2071,-3.9924,-.4606;.8839,-3.038,-.6367;.7028,-4.3323,.8116;-.3531,-4.0441,.9367;.7791,-5.4203,.9523;1.2649,-3.859,1.6403; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 16 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 1 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-28511.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.385 1.5371 1.5644 1.1175 1.1127 1.5289 1.3982 1.4044 1.3995 1.0891 1.3934 1.0867 1.399 1.0886 1.4048 1.0892 1.5119 1.0968 1.0982 1.0951 1.0321 1.4093 1.1048 1.0985 1.1048 1.023 1.4102 1.1016 1.0997 1.1076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 20 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 22 23 24 23 24 24 27 28 29 30 29 30 30 111.7715 105.7072 95.8228 112.7001 112.1109 113.4894 104.1184 106.5907 107.1916 122.0536 120.194 117.7502 121.2972 119.3715 119.329 120.9601 118.6361 120.4012 120.99 119.5934 119.415 121.3176 119.5392 119.1432 117.6844 121.5518 120.7613 111.4667 111.3354 111.5331 106.8418 107.9362 107.5001 105.4634 112.8757 109.1197 112.6454 107.3757 107.1105 107.4443 105.494 112.4662 109.2097 112.9852 108.1122 106.8388 106.9731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 1 1 1 1 20 26 20 26 19 25 19 25 7 30 7 30 -1 -1 -2 -2 180.5419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.555 174.743 177.4802 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 20 20 20 26 26 26 2 26 2 20 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 20 20 20 26 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 25 25 25 2 2 2 2 2 2 19 19 25 25 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 27 27 27 3 4 5 3 4 5 21 21 27 27 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 22 23 24 28 29 30 45.1036 162.191 -76.1796 -57.9464 59.141 -179.2296 143.311 -106.4915 80.0768 -33.7589 -136.0872 44.4534 99.2646 -80.1947 -11.75 168.7906 -179.2713 1.2845 0.2007 -179.2435 179.2194 -0.2031 -0.2629 -179.6854 -0.0275 -179.565 179.4169 -0.1206 0.1544 -179.944 179.5668 -0.5317 -0.0871 179.3372 179.4512 -1.1245 0.0244 -179.4048 -179.8776 0.6933 132.0673 -108.7347 11.3431 -48.5259 70.6721 -169.2501 60.7017 179.9974 -60.7665 45.0132 165.0349 -76.0451 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00005 0.00080 0.00182 0.00206 0.00243 0.00566 0.00906 0.01068 0.01625 0.01683 0.01778 0.02071 0.02137 0.02154 0.02450 0.02565 0.02672 0.02744 0.02814 0.03224 0.03816 0.04213 0.05180 0.05524 0.05781 0.05916 0.06085 0.07377 0.09042 0.09309 0.09326 0.09482 0.09836 0.10176 0.11802 0.11956 0.12322 0.12469 0.12882 0.13223 0.13257 0.14142 0.14808 0.14877 0.15302 0.18247 0.18277 0.18718 0.19044 0.19250 0.19332 0.19356 0.19669 0.20149 0.20616 0.25997 0.27511 0.28096 0.29460 0.30404 0.30957 0.31307 0.31396 0.32330 0.32545 0.32799 0.32964 0.33145 0.33762 0.34500 0.34602 0.35212 0.35474 0.35636 0.36529 0.37540 0.40106 0.40780 0.41263 0.41488 0.45585 0.46609 0.46867 0.50478 Angle between quadratic step and forces= 77.89 degrees. 1 2 3 0.00991985 0.00015487 0.00000003 0.00014948 0.00000013 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 2.61736 2.90470 2.95634 2.11184 2.10261 2.88924 2.64215 2.65398 2.64463 2.05812 2.63313 2.05359 2.64365 2.05724 2.65478 2.05825 2.85713 2.07259 2.07533 2.06944 1.95040 2.66310 2.08786 2.07589 2.08768 1.93311 2.66482 2.08176 2.07810 2.09297 1.95078 1.84494 1.67242 1.96699 1.95670 1.98076 1.81721 1.86036 1.87085 2.13024 2.09778 2.05513 2.11704 2.08343 2.08268 2.11115 2.07059 2.10140 2.11167 2.08730 2.08418 2.11739 2.08635 2.07944 2.05398 2.12148 2.10768 1.94546 1.94317 1.94662 1.86474 1.88384 1.87623 1.84068 1.97005 1.90450 1.96603 1.87406 1.86943 1.87526 1.84122 1.96291 1.90607 1.97196 1.88691 1.86469 1.86703 3.15105 3.04656 3.04984 3.09761 0.78721 2.83077 -1.32958 -1.01136 1.03221 -3.12815 2.50125 -1.85863 1.39760 -0.58920 -2.37517 0.77586 1.73249 -1.39966 -0.20508 2.94595 -3.12887 0.02242 0.00350 -3.12839 3.12797 -0.00355 -0.00459 -3.13610 -0.00048 -3.13400 3.13142 -0.00210 0.00270 -3.14062 3.13403 -0.00928 -0.00152 3.13002 3.13201 -0.01963 0.00043 -3.13120 -3.13946 0.01210 2.30501 -1.89778 0.19797 -0.84694 1.23346 -2.95397 1.05944 3.14155 -1.06058 0.78563 2.88040 -1.32724 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00014 0.00024 -0.00001 0.00000 -0.00005 -0.00019 0.00022 0.00021 0.00000 -0.00020 0.00001 -0.00021 -0.00002 0.00020 0.00002 0.00001 0.00026 -0.00019 -0.00008 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00045 -0.00004 -0.00028 -0.00002 0.00001 -0.00014 0.00006 0.00008 0.00004 0.00013 -0.00013 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00005 -0.00002 0.00005 -0.00004 0.00002 0.00050 -0.00050 -0.00016 0.00007 0.00004 -0.00031 -0.00046 0.00083 -0.00011 0.00000 0.00001 -0.00005 0.00000 0.00001 0.00003 0.00007 0.00007 -0.00004 0.00001 -0.00003 -0.00004 0.00002 -0.00017 0.00012 0.00005 0.00025 -0.00036 -0.00029 -0.00033 0.00016 0.00023 0.00018 -0.00184 -0.00212 0.00010 0.00065 0.00266 0.00291 0.00273 0.00297 0.00261 0.00286 0.00018 -0.00032 -0.00006 -0.00056 -0.00023 0.00006 0.00001 0.00029 -0.00015 -0.00042 0.00036 0.00009 0.00025 0.00047 -0.00004 0.00018 0.00039 0.00226 0.00066 0.00253 -0.00044 -0.00230 -0.00066 -0.00252 -0.03655 -0.03700 -0.03588 -0.03462 -0.03507 -0.03395 0.00098 0.00098 0.00100 0.00115 0.00113 0.00114 0.00006 0.00014 0.00024 -0.00001 0.00000 -0.00005 -0.00019 0.00022 0.00021 0.00000 -0.00020 0.00001 -0.00021 -0.00002 0.00020 0.00002 0.00001 0.00026 -0.00019 -0.00008 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00045 -0.00004 -0.00028 -0.00002 0.00001 -0.00014 0.00006 0.00008 0.00004 0.00013 -0.00013 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00005 -0.00002 0.00005 -0.00004 0.00002 0.00050 -0.00050 -0.00016 0.00007 0.00004 -0.00031 -0.00046 0.00083 -0.00011 0.00000 0.00001 -0.00005 0.00000 0.00001 0.00003 0.00007 0.00007 -0.00004 0.00001 -0.00003 -0.00004 0.00002 -0.00017 0.00012 0.00005 0.00025 -0.00036 -0.00029 -0.00033 0.00016 0.00023 0.00018 -0.00184 -0.00212 0.00010 0.00065 0.00266 0.00291 0.00273 0.00297 0.00261 0.00286 0.00018 -0.00032 -0.00006 -0.00056 -0.00023 0.00006 0.00001 0.00029 -0.00015 -0.00042 0.00036 0.00009 0.00025 0.00047 -0.00004 0.00018 0.00039 0.00226 0.00066 0.00253 -0.00044 -0.00230 -0.00066 -0.00252 -0.03655 -0.03700 -0.03588 -0.03462 -0.03507 -0.03395 0.00098 0.00098 0.00100 0.00115 0.00113 0.00114 2.61742 2.90484 2.95658 2.11183 2.10260 2.88919 2.64195 2.65419 2.64484 2.05811 2.63293 2.05360 2.64344 2.05722 2.65498 2.05826 2.85713 2.07285 2.07514 2.06936 1.95039 2.66311 2.08788 2.07589 2.08767 1.93308 2.66480 2.08178 2.07810 2.09296 1.95034 1.84490 1.67214 1.96696 1.95672 1.98062 1.81727 1.86044 1.87089 2.13037 2.09765 2.05513 2.11702 2.08347 2.08266 2.11116 2.07054 2.10143 2.11168 2.08725 2.08423 2.11737 2.08641 2.07941 2.05400 2.12198 2.10718 1.94530 1.94324 1.94665 1.86443 1.88338 1.87706 1.84057 1.97005 1.90451 1.96598 1.87406 1.86944 1.87529 1.84129 1.96297 1.90603 1.97198 1.88689 1.86465 1.86705 3.15088 3.04668 3.04989 3.09786 0.78685 2.83048 -1.32992 -1.01120 1.03243 -3.12797 2.49941 -1.86075 1.39770 -0.58856 -2.37251 0.77876 1.73522 -1.39669 -0.20246 2.94881 -3.12869 0.02209 0.00345 -3.12895 3.12774 -0.00349 -0.00458 -3.13581 -0.00063 -3.13442 3.13178 -0.00202 0.00294 -3.14014 3.13399 -0.00909 -0.00113 3.13228 3.13267 -0.01710 -0.00002 -3.13350 -3.14012 0.00958 2.26846 -1.93478 0.16209 -0.88156 1.19839 -2.98792 1.06042 -3.14066 -1.05957 0.78678 2.88154 -1.32610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.064294 0.009920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.090877e-07 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0242029828 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.385047 0.000000 2.088516 1.117539 0.000000 2.077612 1.112651 1.758834 0.000000 2.438040 1.528921 2.135939 2.140376 0.000000 3.627117 2.561533 3.109388 2.612796 1.398163 0.000000 2.941899 2.543588 2.949989 3.421894 1.404423 2.399136 0.000000 4.792100 3.851193 4.335092 4.007769 2.438509 1.399480 2.779487 0.000000 3.921913 2.765690 3.286082 2.360542 2.152846 1.089109 3.390198 2.153571 0.000000 4.289888 3.832093 4.214910 4.570173 2.434623 2.772584 1.393395 2.399347 3.861591 0.000000 2.695444 2.719145 2.989204 3.768411 2.148534 3.382018 1.086712 3.866183 4.285851 2.157554 0.000000 5.085699 4.374862 4.806389 4.832735 2.846106 2.435517 2.439282 1.398959 3.414221 1.404848 3.422932 0.000000 5.717733 4.716636 5.186435 4.677669 3.417460 2.156028 3.868041 1.088644 2.470571 3.390460 4.954735 2.153645 0.000000 4.959423 4.693527 5.009477 5.528712 3.415926 3.861725 2.150423 3.388205 4.950747 1.089177 2.480349 2.156439 4.293618 0.000000 6.560273 5.886581 6.284890 6.320402 4.357950 3.829182 3.823845 2.540977 4.693538 2.536186 4.692898 1.511927 2.746001 2.730850 0.000000 6.843324 6.371158 6.858615 6.875295 4.868738 4.519184 4.135472 3.330363 5.431535 2.791692 4.865584 2.168528 3.608989 2.662499 1.096767 0.000000 7.092654 6.356566 6.581014 6.860815 4.858930 4.419013 4.227669 3.199880 5.288475 2.933137 5.005517 2.168000 3.400378 2.928539 1.098219 1.762650 0.000000 7.145251 6.381500 6.825840 6.645246 4.873617 4.054900 4.602419 2.660515 4.728141 3.441051 5.559476 2.168085 2.414349 3.782707 1.095102 1.772543 1.768793 0.000000 2.566772 3.366795 3.362991 4.386682 3.858191 5.255525 3.385920 6.072840 5.889481 4.545630 2.393020 5.802359 7.142130 4.694852 7.081705 7.188943 7.352991 7.946817 0.000000 1.537099 2.420809 2.591934 3.396743 3.102348 4.484739 2.952304 5.441735 5.019649 4.260893 2.178698 5.376305 6.477090 4.637482 6.759103 6.944893 7.131888 7.528505 1.032108 0.000000 3.182803 4.244529 4.519309 5.199720 4.564917 5.907510 3.922881 6.595573 6.596651 4.892556 2.935075 6.186963 7.660468 4.872062 7.353108 7.255006 7.724242 8.234558 1.409251 1.956231 0.000000 3.245420 4.517047 4.888019 5.322298 5.071001 6.380155 4.660027 7.184281 6.944137 5.706181 3.775060 6.916800 8.213404 5.783678 8.133040 8.026369 8.594626 8.948175 2.101713 2.345927 1.104848 0.000000 4.236961 5.225243 5.377272 6.221617 5.464888 6.807182 4.657167 7.392951 7.556606 5.472901 3.607780 6.834919 8.471086 5.254844 7.884138 7.714527 8.156275 8.833634 2.051060 2.882819 1.098514 1.775479 0.000000 3.244747 4.206270 4.675196 5.145154 4.201260 5.439646 3.411413 5.966365 6.210600 4.195645 2.548724 5.460337 7.011496 4.125451 6.544180 6.350040 6.993292 7.413599 2.098893 2.343004 1.104755 1.777471 1.776184 0.000000 2.584138 3.234386 3.252797 3.311563 4.721664 5.733723 5.388234 7.058657 5.667336 6.774234 5.009685 7.532483 7.876232 7.422339 9.034249 9.393693 9.497643 9.571408 3.786001 3.098075 4.494021 4.114455 5.354392 5.062085 0.000000 1.564430 2.353508 2.588402 2.588299 3.782066 4.846419 4.420046 6.134630 4.882723 5.796857 4.081645 6.561023 6.986378 6.456219 8.056286 8.389006 8.549998 8.604555 3.150518 2.301747 3.845471 3.587905 4.805905 4.262041 1.022960 0.000000 3.190026 3.678969 3.287681 4.004260 5.092954 6.215590 5.570671 7.486041 6.262137 6.952871 5.043057 7.829967 8.362439 7.499115 9.307243 9.698796 9.620596 9.937754 3.495990 3.105216 4.455887 4.263972 5.115642 5.221980 1.410160 1.950822 0.000000 3.067806 3.738737 3.369410 4.336902 4.970348 6.232837 5.167891 7.395034 6.467187 6.515730 4.466462 7.541554 8.352577 6.924739 8.970501 9.278547 9.242470 9.695761 2.591032 2.466392 3.555666 3.468337 4.103167 4.424972 2.095089 2.240030 1.101622 0.000000 4.227784 4.755984 4.345725 4.993368 6.188278 7.287745 6.659719 8.573284 7.280990 8.039354 6.093330 8.929102 9.433583 8.556624 10.404633 10.789839 10.705252 11.036224 4.355296 4.092722 5.203109 4.886961 5.747552 6.061901 2.053855 2.865514 1.099684 1.782160 0.000000 3.436849 3.497914 2.818647 3.776936 4.862921 5.884762 5.433728 7.149966 5.881633 6.776542 5.024613 7.560541 7.980752 7.379095 9.026459 9.526922 9.258243 9.625951 3.843153 3.422871 5.018966 5.028358 5.669521 5.709222 2.105941 2.450250 1.107551 1.774012 1.773999 0.000000 1.3166451 0.3267834 0.2735978 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. NBasis= 229 RedAO= T EigKep= 4.09D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 228 228 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -617.081930769642 -617.081930770 1 6.113689995146e+02 -3.024680122630e+03 1.011207746738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=356098942. IVT= 426819 IEndB= 426819 NGot= 2952790016 MDV= 2605583918 LenX= 2605583918 LenY= 2605531036 Requested convergence on RMS density matrix=1.00D-08 within 512 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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= 2952789483 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=359818951. 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= 26335 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.76D-15 1.08D-09 XBig12= 1.46D+02 5.85D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.76D-15 1.08D-09 XBig12= 2.30D+01 1.08D+00. 90 vectors produced by pass 2 Test12= 9.76D-15 1.08D-09 XBig12= 1.33D-01 4.88D-02. 90 vectors produced by pass 3 Test12= 9.76D-15 1.08D-09 XBig12= 3.24D-04 1.98D-03. 90 vectors produced by pass 4 Test12= 9.76D-15 1.08D-09 XBig12= 3.29D-07 4.17D-05. 58 vectors produced by pass 5 Test12= 9.76D-15 1.08D-09 XBig12= 1.97D-10 1.25D-06. 3 vectors produced by pass 6 Test12= 9.76D-15 1.08D-09 XBig12= 1.18D-13 3.79D-08. 1 vectors produced by pass 7 Test12= 9.76D-15 1.08D-09 XBig12= 1.36D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 512 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.571 -3.895 202.984 -8.738 -2.010 93.723 197.844 -2.820 215.598 -13.356 -1.396 111.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1868.200S 2024-03-13T17:46:11.000 -10.19148 -10.18225 -10.17388 -10.17322 -10.17178 -10.17068 -10.16781 -10.16502 -0.96026 -0.95226 -0.89789 -0.83599 -0.75692 -0.72485 -0.68037 -0.64224 -0.63639 -0.60631 -0.58728 -0.54842 -0.47574 -0.46423 -0.45478 -0.44587 -0.43449 -0.40888 -0.40833 -0.39944 -0.39814 -0.39445 -0.38659 -0.38390 -0.38004 -0.36965 -0.34703 -0.33101 -0.32461 -0.31616 -0.29518 -0.28672 -0.23520 -0.22813 -0.22163 -0.21718 -0.18655 -0.18376 0.01337 0.01701 0.11059 0.11622 0.12816 0.13268 0.15112 0.15780 0.16334 0.17334 0.18131 0.18846 0.19040 0.19113 0.19550 0.20335 0.21352 0.21677 0.22983 0.24679 0.26159 0.26613 0.29131 0.32988 0.34630 0.35349 0.36661 0.37818 0.39704 0.50091 0.52041 0.52817 0.53015 0.54719 0.56151 0.56645 0.56836 0.57063 0.58103 0.59896 0.60332 0.60611 0.61214 0.62385 0.63352 0.64107 0.64482 0.67052 0.67551 0.71825 0.72582 0.73961 0.75868 0.76423 0.78228 0.79861 0.80526 0.83435 0.84291 0.86337 0.86685 0.87590 0.88228 0.88401 0.89082 0.89849 0.90586 0.92129 0.93417 0.94261 0.95787 0.96426 0.98229 0.99275 1.00939 1.01678 1.03120 1.04039 1.05268 1.06708 1.10101 1.12409 1.13747 1.14310 1.19032 1.20251 1.20543 1.24198 1.26009 1.29631 1.30921 1.34098 1.40222 1.41314 1.42494 1.46181 1.47592 1.48769 1.49387 1.49890 1.50574 1.51545 1.53371 1.53570 1.55163 1.58110 1.63526 1.71886 1.72608 1.76347 1.80183 1.80600 1.82167 1.83007 1.84713 1.87143 1.87439 1.89145 1.92006 1.93717 1.95027 1.99829 2.01004 2.04722 2.07236 2.09959 2.10618 2.11887 2.13590 2.14375 2.15235 2.16281 2.16686 2.17822 2.19377 2.20765 2.23215 2.31049 2.32042 2.33016 2.33299 2.36282 2.38581 2.41240 2.41625 2.44053 2.44862 2.45611 2.48296 2.55123 2.62166 2.63478 2.64400 2.67438 2.68401 2.77691 2.80113 2.84526 2.86475 2.90107 2.91731 2.93863 2.98980 3.11380 3.42398 3.87843 3.97412 4.10728 4.13389 4.15046 4.18054 4.24080 4.25984 4.28680 4.34244 4.36417 4.48289 4.73487 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C H H C C C C H C H C H H C H H H O H C H H H O H C H H H -0.747775 -0.052430 0.072622 0.074070 0.136230 -0.210322 -0.205555 -0.203960 0.119729 -0.205812 0.143302 0.164999 0.123165 0.121624 -0.533763 0.159678 0.162182 0.156559 -0.705241 0.456183 -0.200026 0.111378 0.125263 0.108086 -0.727751 0.427658 -0.207227 0.124612 0.115094 0.097429 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 6 7 8 10 12 15 19 21 25 27 O C C C C C C C C O C O C -0.747775 0.094263 0.136230 -0.090594 -0.062253 -0.080795 -0.084188 0.164999 -0.055345 -0.249057 0.144700 -0.300093 0.129908 -1.00000 -3.77634163e-01 4.14404283e+00 6.45691090e-01 1.69570909e+02 -3.89484141e+00 2.02983831e+02 -8.73807238e+00 -2.01011337e+00 9.37225412e+01 -8.7889 -3.4478 0.0008 0.0010 0.0011 11.6805 25.9080 29.3771 40.1448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5325 29.3437 37.9647 52.8607 57.4253 67.7047 85.1734 107.7239 115.3238 123.7243 141.2205 153.5443 161.6873 199.6599 284.9494 312.3405 344.1654 375.8103 420.9329 422.3508 482.6995 583.4512 655.4007 711.6470 756.9981 822.8872 848.5955 874.3372 956.9847 1003.5892 1016.3430 1034.5828 1046.0576 1069.5870 1072.3481 1085.4219 1089.8160 1106.1688 1138.3791 1160.2691 1171.0699 1176.0032 1198.9935 1201.4553 1207.4236 1229.4258 1242.7711 1272.7157 1341.3375 1354.4919 1415.2731 1437.8622 1457.5228 1498.7554 1504.8638 1506.4340 1514.7992 1516.1854 1516.5040 1524.6982 1531.0554 1540.2495 1561.6518 1581.5382 1625.2833 1633.6338 1668.3929 2545.7521 2738.1812 2808.4407 2870.1049 2937.0689 2959.8037 2983.8230 3010.9282 3034.2678 3051.6386 3058.2216 3086.5156 3117.0263 3156.1976 3160.7699 3175.3613 3203.6012 2.7259 1.1132 3.7359 3.8526 3.4181 3.4150 3.9619 1.6348 2.7207 1.1107 2.2674 2.8689 3.4667 3.5178 2.9912 4.0111 5.1919 3.2109 3.3321 4.6347 2.9890 4.1824 6.8709 3.6236 3.3779 1.9585 2.4611 1.2644 1.2968 1.3202 1.4812 1.9194 2.1865 1.2127 1.4993 7.0334 6.5934 2.3349 1.3654 1.3853 1.2181 1.2242 1.3022 1.3029 3.2196 1.2028 2.4017 1.1491 3.6772 1.4335 1.4211 1.2430 2.1065 1.1414 1.1403 1.0491 1.0519 1.0806 1.0818 1.0948 1.0626 1.0722 2.2935 1.0944 5.4555 1.0961 5.5632 1.0823 1.0682 1.0909 1.0682 1.0643 1.0395 1.1032 1.0700 1.0389 1.1029 1.0943 1.0991 1.1018 1.0863 1.0889 1.0936 1.0915 0.0009 0.0006 0.0032 0.0063 0.0066 0.0092 0.0169 0.0112 0.0213 0.0100 0.0266 0.0399 0.0534 0.0826 0.1431 0.2306 0.3623 0.2672 0.3479 0.4871 0.4103 0.8388 1.7389 1.0812 1.1405 0.7814 1.0442 0.5695 0.6997 0.7834 0.9014 1.2105 1.4096 0.8174 1.0158 4.8822 4.6139 1.6833 1.0425 1.0988 0.9842 0.9976 1.1030 1.1081 2.7654 1.0712 2.1855 1.0967 3.8980 1.5495 1.6770 1.5140 2.6366 1.5106 1.5215 1.4027 1.4221 1.4636 1.4658 1.4995 1.4675 1.4987 3.2955 1.6129 8.4907 1.7235 9.1237 4.1327 4.7187 5.0695 5.1843 5.4093 5.3653 5.7868 5.7154 5.6352 6.0515 6.0302 6.1691 6.3069 6.3755 6.4098 6.4969 6.6003 2.8724 0.0912 0.2098 0.4891 2.6693 4.2477 11.9348 4.7737 2.3552 3.7238 5.5476 10.2977 10.3325 8.4203 8.0179 21.2347 68.7633 35.1741 4.0594 29.3583 11.0009 29.1838 0.4717 1.5125 6.0765 25.1761 27.5442 3.4999 1.4530 5.3701 7.2144 7.6742 3.1696 112.7767 9.3604 137.4206 177.5149 75.4691 441.3819 8.3230 60.5976 9.9954 40.1385 1.4504 0.3529 7.0375 5.7576 7.2078 9.8207 9.4218 125.5890 1.2025 33.3565 53.7301 18.3116 7.0530 1.5513 21.7525 2.0200 15.0788 9.3315 20.7618 30.2074 60.0799 1.4988 60.1450 0.1526 2566.9953 2108.1707 855.4447 407.9934 257.3592 126.6062 163.9222 51.8298 57.7514 54.7720 69.6294 35.8182 34.0446 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