Gaussian 09 GINC-KIMIK2115 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:1.3955,-1.2069,-.5129;1.8494,-.1036,.1589;1.9682,-.2663,1.2635;2.8724,.2013,-.1729;.9713,1.1526,.0326;1.523,2.4363,-.059;-.4266,1.0413,.0071;.7132,3.5709,-.1682;2.6067,2.5514,-.0607;-1.2352,2.1734,-.0975;-.8666,.0491,.0704;-.6827,3.4602,-.1885;1.1709,4.5556,-.2515;-2.3187,2.0593,-.115;-1.5704,4.6799,-.297;-2.3602,4.5364,-1.0446;-2.0707,4.8991,.656;-.9978,5.57,-.5794;-.6006,-2.2336,.5709;.2623,-1.7897,.1024;-.278,-2.3335,1.932;-.2818,-1.3552,2.4537;-1.0117,-2.9733,2.4493;.7185,-2.7832,2.1046;-1.1841,-4.5953,-.3462;-.9788,-3.6102,.039;-.1835,-4.8419,-1.2972;.8096,-5.0367,-.8443;-.4406,-5.7311,-1.8959;-.0511,-4.0035,-2.0076; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14760.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 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 19 21 21 21 25 25 27 27 27 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 26 22 23 24 26 27 28 29 30 1.3691 1.4151 1.1228 1.1179 1.5379 1.4002 1.4026 1.3983 1.0898 1.3951 1.0872 1.4004 1.0891 1.4034 1.0897 1.5125 1.0969 1.0985 1.0954 1.0775 1.4024 1.5235 1.1088 1.1024 1.1068 1.0775 1.4024 1.1088 1.1024 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 20 21 19 19 19 22 22 23 26 25 25 25 28 28 29 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 19 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 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 26 26 22 23 24 23 24 24 27 28 29 30 29 30 30 112.5815 113.6461 112.1791 115.3821 103.5712 105.0464 105.9808 121.9567 120.3797 117.6636 121.3896 119.2617 119.3419 120.9715 118.3426 120.6859 120.9453 119.7515 119.2988 121.3829 119.5075 119.1086 117.6459 121.4865 120.8668 111.4668 111.4632 111.5287 106.8301 107.8813 107.4357 105.4951 114.7826 109.3585 113.1416 110.1041 112.7967 106.7943 106.7491 106.8761 105.4951 113.1416 110.1041 112.7967 106.7943 106.7491 106.8761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 1 19 20 26 20 26 19 25 19 25 7 30 7 30 -1 -1 -2 -2 179.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.9646 179.9998 177.0613 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 2 2 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 20 21 26 26 26 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 19 19 19 19 19 25 25 25 2 2 2 19 19 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 21 21 21 25 25 27 27 27 3 4 5 21 26 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 22 23 24 27 27 28 29 30 48.8417 165.9147 -72.5853 -47.802 -168.2577 -142.7707 37.2913 91.2678 -88.6703 -17.985 162.077 -179.7451 1.2109 0.1946 -178.8494 179.5371 -0.4892 -0.4036 179.5702 0.0492 -179.1746 179.0925 -0.1314 0.3771 -179.9904 -179.596 0.0365 -0.0875 179.5932 179.1398 -1.1794 -0.1228 -179.8056 -179.7567 0.5604 133.5474 -107.1837 12.8964 -46.782 72.4869 -167.4331 72.8662 -167.7244 -48.4382 -163.1847 -43.7752 75.511 1.3942 -116.0685 72.8662 -167.7244 -48.4382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4.18D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Berny optimization. local minimum Step number 35 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00329 0.00582 0.00695 0.00894 0.01310 0.01410 0.01484 0.01555 0.02069 0.02093 0.02100 0.02101 0.02115 0.02192 0.02344 0.03451 0.03568 0.04453 0.04585 0.06295 0.07013 0.07102 0.07262 0.07399 0.07459 0.07590 0.08052 0.09515 0.10036 0.10920 0.12078 0.12407 0.13162 0.14623 0.15771 0.15932 0.15999 0.16000 0.16000 0.16001 0.16006 0.16016 0.16139 0.16190 0.16455 0.17461 0.17554 0.18608 0.22029 0.22978 0.23375 0.24004 0.24990 0.25117 0.28594 0.31108 0.31329 0.31681 0.32030 0.32706 0.32943 0.33333 0.33411 0.33544 0.33852 0.34027 0.34197 0.34843 0.34852 0.34921 0.35196 0.38211 0.39832 0.41601 0.41919 0.43122 0.43908 0.45396 0.45696 0.45882 0.46307 0.47911 0.54875 -2.23434329e-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 2.66280 1.95099 2.09022 2.07880 2.88024 2.64289 2.65217 2.64191 2.05783 2.63531 2.05713 2.64559 2.05673 2.65268 2.05785 2.85694 2.07168 2.07552 2.06953 2.91693 2.62336 2.98793 2.10026 2.10292 2.10360 1.92722 2.66662 2.09272 2.07890 2.07976 1.87618 1.93860 1.88865 1.99626 1.85067 1.88664 1.89717 2.11426 2.10422 2.06443 2.11237 2.08738 2.08341 2.10288 2.07239 2.10791 2.11113 2.08722 2.08479 2.11984 2.08449 2.07886 2.05569 2.11855 2.10886 1.94530 1.94168 1.94696 1.86610 1.88553 1.87458 1.90385 1.65804 1.82897 1.96588 1.96946 1.99035 1.84314 1.84326 1.83907 1.84237 1.97004 1.90892 1.95773 1.86714 1.86846 1.88759 3.12351 3.01721 3.14343 3.09929 0.84921 2.87385 -1.29211 -0.53126 -2.41071 -2.49345 0.67358 1.62047 -1.49569 -0.38092 2.78611 -3.11016 0.03841 0.00656 -3.12806 3.11237 -0.02514 -0.00450 3.14118 -0.00314 -3.13426 3.13149 0.00037 -0.00102 3.13902 3.13641 -0.00673 -0.00240 3.12547 3.12873 -0.02658 0.00447 -3.12348 -3.13558 0.01965 2.40012 -1.80205 0.29081 -0.75560 1.32540 -2.86492 1.06437 -3.13376 -1.03611 2.82298 -1.37515 0.72250 0.71940 -1.20785 1.43002 -2.77678 -0.68254 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00004 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 -0.00012 -0.00003 0.00010 0.00001 0.00001 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00003 0.00013 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00004 0.00003 -0.00007 0.00001 -0.00008 0.00006 0.00007 0.00007 -0.00016 -0.00022 0.00009 0.00008 0.00009 0.00008 0.00011 0.00010 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 0.00011 0.00012 0.00011 -0.00004 -0.00010 0.00036 0.00038 0.00033 0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00008 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00011 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00011 -0.00001 0.00016 0.00002 0.00002 0.00003 -0.00006 -0.00016 0.00004 0.00006 0.00006 0.00008 0.00004 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00009 0.00009 0.00009 0.00007 0.00007 0.00007 0.00010 0.00009 0.00010 0.00008 0.00007 0.00008 0.00037 0.00035 -0.00011 -0.00011 -0.00013 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 0.00018 0.00002 0.00001 0.00002 -0.00007 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00007 0.00011 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00003 -0.00006 -0.00001 -0.00018 0.00000 0.00008 0.00008 0.00008 0.00010 -0.00022 -0.00038 0.00014 0.00014 0.00015 0.00016 0.00015 0.00015 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00009 0.00009 0.00009 0.00007 0.00007 0.00007 0.00005 0.00004 0.00005 0.00019 0.00019 0.00020 0.00033 0.00025 0.00025 0.00028 0.00021 2.66280 1.95099 2.09023 2.07881 2.88023 2.64289 2.65217 2.64192 2.05783 2.63530 2.05714 2.64559 2.05673 2.65268 2.05785 2.85694 2.07168 2.07552 2.06953 2.91687 2.62331 2.98811 2.10028 2.10294 2.10362 1.92715 2.66661 2.09270 2.07891 2.07977 1.87615 1.93859 1.88866 1.99626 1.85067 1.88663 1.89717 2.11427 2.10421 2.06443 2.11237 2.08738 2.08341 2.10288 2.07236 2.10794 2.11113 2.08722 2.08479 2.11984 2.08449 2.07885 2.05569 2.11855 2.10886 1.94530 1.94168 1.94696 1.86609 1.88553 1.87457 1.90391 1.65811 1.82909 1.96590 1.96948 1.99037 1.84312 1.84324 1.83905 1.84234 1.97004 1.90893 1.95773 1.86715 1.86849 1.88752 3.12351 3.01702 3.14343 3.09937 0.84930 2.87394 -1.29201 -0.53148 -2.41109 -2.49331 0.67372 1.62062 -1.49553 -0.38077 2.78626 -3.11015 0.03843 0.00657 -3.12804 3.11237 -0.02518 -0.00450 3.14114 -0.00315 -3.13427 3.13148 0.00036 -0.00103 3.13901 3.13644 -0.00671 -0.00240 3.12545 3.12873 -0.02660 0.00448 -3.12346 -3.13557 0.01968 2.40021 -1.80197 0.29090 -0.75553 1.32547 -2.86485 1.06441 -3.13371 -1.03606 2.82317 -1.37496 0.72270 0.71973 -1.20760 1.43027 -2.77650 -0.68234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001346 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.073399e-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 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 19 21 21 21 25 25 27 27 27 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 26 22 23 24 26 27 28 29 30 1.4091 1.0324 1.1061 1.1001 1.5242 1.3986 1.4035 1.398 1.089 1.3945 1.0886 1.4 1.0884 1.4037 1.089 1.5118 1.0963 1.0983 1.0952 1.5436 1.3882 1.5811 1.1114 1.1128 1.1132 1.0198 1.4111 1.1074 1.1001 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 20 21 19 19 19 22 22 23 26 25 25 25 28 28 29 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 19 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 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 26 26 22 23 24 23 24 24 27 28 29 30 29 30 30 107.4974 111.0736 108.2119 114.377 106.0356 108.0965 108.6996 121.1383 120.5631 118.2831 121.0301 119.5979 119.3708 120.4863 118.7389 120.7743 120.9589 119.5889 119.4496 121.458 119.4322 119.1097 117.7824 121.3841 120.8287 111.4573 111.2502 111.5523 106.9194 108.033 107.4053 109.0824 94.9987 104.7925 112.6369 112.8417 114.0388 105.604 105.6109 105.3707 105.5598 112.8747 109.373 112.1699 106.9793 107.055 108.1508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 1 20 26 20 19 25 19 7 30 7 -1 -1 -2 178.9642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.8732 180.1051 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 2 2 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 20 21 26 26 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 19 19 19 19 19 25 25 2 2 2 19 19 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 21 21 21 25 25 27 27 3 4 5 21 26 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 22 23 24 27 27 28 29 48.6563 164.6597 -74.0325 -30.4391 -138.1235 -142.8642 38.5934 92.8459 -85.6965 -21.8254 159.6321 -178.1989 2.2008 0.3759 -179.2244 178.3257 -1.4405 -0.2577 179.9761 -0.1801 -179.5798 179.4211 0.0213 -0.0585 179.8527 179.703 -0.3859 -0.1377 179.0762 179.2629 -1.5232 0.256 -178.9625 -179.6554 1.1261 137.517 -103.25 16.6622 -43.2929 75.9401 -164.1476 60.9838 -179.5511 -59.3648 161.7448 -78.7901 41.3962 41.2185 -69.2048 81.9341 -159.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0230417177 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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2.135715 0.000000 3.673514 2.570028 3.041607 2.613198 1.400191 0.000000 2.940189 2.552241 3.003971 3.408975 1.402555 2.398174 0.000000 4.838583 3.860096 4.283645 4.002066 2.440342 1.398286 2.780100 0.000000 3.974439 2.769662 3.178202 2.367761 2.154016 1.089756 3.389058 2.153171 0.000000 4.303384 3.842504 4.250449 4.557035 2.434620 2.770935 1.395106 2.398813 3.860551 0.000000 2.652349 2.721707 3.091845 3.749957 2.144049 3.380130 1.087186 3.867264 4.282769 2.162492 0.000000 5.119125 4.385503 4.798186 4.822738 2.847698 2.435189 2.440254 1.400395 3.414935 1.403359 3.425789 0.000000 5.772796 4.726230 5.116834 4.675589 3.420681 2.157002 3.869047 1.089071 2.472733 3.389431 4.956166 2.154035 0.000000 4.961980 4.703822 5.068207 5.513846 3.415834 3.860564 2.152026 3.388275 4.950182 1.089670 2.486670 2.155134 4.292804 0.000000 6.595290 5.897910 6.278776 6.309671 4.360166 3.828836 3.826295 2.541922 4.694075 2.536745 4.698362 1.512511 2.744571 2.731486 0.000000 6.882806 6.379552 6.865055 6.850738 4.869217 4.523400 4.130437 3.338552 5.438539 2.783269 4.858947 2.169159 3.619193 2.646125 1.096917 0.000000 7.117819 6.375009 6.585065 6.869479 4.866018 4.414888 4.243410 3.192685 5.282289 2.948769 5.031351 2.170306 3.383736 2.953066 1.098483 1.762849 0.000000 7.187394 6.390757 6.801232 6.630734 4.874982 4.055328 4.602130 2.663252 4.730013 3.438867 5.560532 2.168763 2.416622 3.779667 1.095387 1.772276 1.768507 0.000000 2.492609 3.272401 3.308884 4.306166 3.771822 5.168518 3.327575 5.997032 5.794944 4.502262 2.352009 5.744735 7.064523 4.674459 7.034924 7.178998 7.283030 7.897889 0.000000 1.415099 2.316251 2.565036 3.294309 3.027373 4.412995 2.915199 5.386409 4.936433 4.241292 2.157984 5.342209 6.419851 4.639345 6.736099 6.943545 7.105582 7.497912 1.077510 0.000000 3.169763 3.555535 3.125030 4.558563 4.161905 5.473454 3.888037 6.344773 6.012903 5.034593 3.080444 6.182835 7.370713 5.258464 7.471801 7.771199 7.559915 8.324152 1.402351 1.983680 0.000000 3.411209 3.372602 2.768574 4.389826 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AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;27,25;21,19/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3;;2.1/rA:30nOCHHC3C3C3C3HC3HC3HHCHHHO1HCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s1;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.7838,-1.3039,-1.2622;1.4774,-.3618,-.4768;1.6868,-.7626,.5327;2.458,-.1819,-.9417;.7602,.9735,-.3166;1.4708,2.1779,-.2938;-.6334,1.0205,-.1573;.8145,3.3985,-.1094;2.5514,2.1675,-.428;-1.2841,2.2405,.0239;-1.1939,.0874,-.1743;-.5749,3.4516,.0543;1.3898,4.3223,-.1025;-2.3664,2.2572,.1433;-1.2921,4.7641,.2749;-2.2168,4.8193,-.3115;-1.5738,4.8915,1.3288;-.6638,5.6173,-.0018;-1.1869,-2.1646,.1558;-.0038,-1.6594,-.6972;-.8293,-2.1249,1.4966;-.5862,-1.0976,1.8443;-1.6383,-2.4853,2.1704;.0611,-2.7443,1.747;-.7818,-4.6384,-.5177;-1.0204,-3.6805,-.2617;.6267,-4.7052,-.463;1.0108,-4.8601,.564;.9755,-5.5552,-1.0681;1.1012,-3.7909,-.8506; 0.000000 1.409092 0.000000 2.080824 1.106097 0.000000 2.040726 1.100056 1.762328 0.000000 2.466059 1.524156 2.143321 2.146688 0.000000 3.678697 2.546285 3.062070 2.638767 1.398559 0.000000 2.938042 2.543263 3.006436 3.408486 1.403469 2.405365 0.000000 4.841735 3.835884 4.299733 4.026537 2.434398 1.398041 2.784505 0.000000 3.983802 2.748267 3.202470 2.406685 2.155508 1.088957 3.395828 2.152605 0.000000 4.300399 3.827336 4.254827 4.561115 2.429069 2.773808 1.394544 2.400514 3.862669 0.000000 2.651569 2.725644 3.085538 3.741381 2.150335 3.388925 1.088588 3.873078 4.291622 2.164084 0.000000 5.118011 4.362996 4.806593 4.836599 2.839169 2.434784 2.440993 1.399985 3.413960 1.403737 3.428248 0.000000 5.776407 4.699868 5.133047 4.704620 3.414205 2.154467 3.872796 1.088376 2.469544 3.391079 4.961350 2.154718 0.000000 4.957924 4.692358 5.069389 5.513722 3.410988 3.862745 2.150134 3.388779 4.951608 1.088967 2.486684 2.154906 4.293432 0.000000 6.594881 5.874467 6.283630 6.325013 4.350863 3.826872 3.825583 2.539696 4.691318 2.535991 4.699178 1.511829 2.744080 2.730472 0.000000 6.884850 6.365350 6.863490 6.874775 4.863368 4.535973 4.118459 3.353780 5.457173 2.762666 4.843091 2.167959 3.646616 2.606392 1.096286 0.000000 7.117237 6.337746 6.575264 6.866587 4.848254 4.389275 4.251809 3.162480 5.246295 2.968909 5.048056 2.166928 3.339941 2.995479 1.098319 1.763231 0.000000 7.182451 6.368656 6.820105 6.652795 4.867404 4.058445 4.599559 2.668326 4.734985 3.433373 5.557908 2.168274 2.429850 3.769599 1.095150 1.773280 1.767840 0.000000 2.575891 3.278515 3.219545 4.291960 3.723158 5.111001 3.247903 5.918032 5.751701 4.408133 2.276059 5.650293 6.984682 4.576408 6.930437 7.074812 7.163367 7.801018 0.000000 1.032420 1.981470 2.274811 2.881526 2.767778 4.130577 2.805242 5.157200 4.609339 4.167523 2.177397 5.197360 6.170607 4.650580 6.623062 6.857028 7.034456 7.339551 1.543574 0.000000 3.299533 3.510461 3.019165 4.530635 3.926062 5.197058 3.559068 5.982327 5.792840 4.629497 2.796240 5.765551 7.003391 4.837002 7.011697 7.308567 7.057763 7.887554 1.388222 2.389744 0.000000 3.401419 3.191731 2.645564 4.226994 3.282007 4.419422 2.914576 5.098353 5.066396 3.865700 2.418259 4.888659 6.088504 4.161331 6.109006 6.504990 6.091824 6.964444 2.085683 2.667184 1.111409 0.000000 4.364007 4.606960 4.087264 5.636510 4.888870 6.122398 4.326475 6.769942 6.778876 5.202517 3.509082 6.391801 7.789670 5.208691 7.501061 7.736335 7.424962 8.445123 2.089234 3.402436 1.112819 1.771712 0.000000 3.413514 3.553507 2.836297 4.420432 4.309213 5.511826 4.275792 6.461240 5.920967 5.443085 3.644854 6.454370 7.424523 5.786158 7.770066 8.162951 7.820094 8.573234 2.103647 2.674942 1.113179 1.772080 1.770378 0.000000 3.758190 4.836817 4.713664 5.525967 5.823361 7.182329 5.672263 8.204005 7.578761 6.918459 4.756160 8.112791 9.229436 7.106153 9.449577 9.568133 9.739399 10.269333 2.595681 3.084163 3.221405 4.260792 3.548920 3.070263 0.000000 3.147071 4.159172 4.058757 4.980116 4.983268 6.366102 4.717993 7.314445 6.854443 5.933738 3.772895 7.152919 8.359361 6.101802 8.465912 8.583676 8.735837 9.308232 1.581144 2.303900 2.355423 3.360772 2.779382 2.465883 1.019841 0.000000 3.497373 4.425911 4.202255 4.903333 5.682123 6.936684 5.870619 8.113512 7.137130 7.220161 5.134861 8.260977 9.066852 7.602693 9.689803 9.940983 10.007451 10.413031 3.182264 3.119167 3.552199 4.450795 4.122225 3.008157 1.411113 1.950226 0.000000 4.004060 4.640617 4.152960 5.123156 5.904978 7.104948 6.148532 8.288266 7.262485 7.481748 5.466569 8.476887 9.214344 7.889107 9.900029 10.240764 10.117234 10.625415 3.501751 3.586712 3.425936 4.283214 3.903533 2.603411 2.105352 2.489752 1.107417 0.000000 4.259977 5.250975 5.102654 5.575475 6.575312 7.787503 6.830595 9.006254 7.907739 8.189682 6.110968 9.207865 9.933227 8.583064 10.650437 10.880811 11.017127 11.342319 4.203580 4.034083 4.647783 5.548955 5.171396 4.081856 2.057030 2.854507 1.100107 1.774301 0.000000 2.540657 3.469862 3.380374 3.856691 4.806330 6.006078 5.161243 7.233137 6.146841 6.544612 4.556965 7.488731 8.152737 7.042100 8.954398 9.243054 9.342869 9.609853 2.982127 2.405784 3.465798 4.166971 4.281991 2.987407 2.091545 2.204524 1.100564 1.775536 1.782081 0.000000 1.7526865 0.2925067 0.2647844 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= 228 228 228 228 228 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= 4.17D-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= 228 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 1 -4.38028442e-01 3.65631465e+00 8.38693686e-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 -0.006303896 -0.005407123 0.002352950 -0.000170744 0.001321510 0.001432372 0.000380259 -0.000113075 -0.000097307 -0.000341351 -0.000568709 0.000157386 0.000494347 0.001038214 -0.000904159 0.000112446 -0.000682920 -0.000012319 0.000227447 -0.000224583 0.000082259 -0.000485033 0.000250170 0.000093793 -0.000067521 0.000090258 0.000149397 -0.000507347 -0.000931845 0.000289231 -0.000679910 0.001079586 -0.000521412 0.000353544 0.000463043 -0.000056342 0.000113862 -0.000187090 0.000064279 0.000128433 0.000081786 -0.000029003 -0.000016483 -0.000084829 -0.000010028 0.000033594 0.000000552 0.000096936 0.000070718 -0.000034703 -0.000037263 -0.000024977 -0.000076373 0.000066242 -0.003922584 0.003044438 0.001820605 0.010934600 0.007174616 -0.009904363 0.001519207 -0.003453395 0.015951502 -0.000517456 -0.001886123 -0.005070073 0.000863235 0.001240203 -0.002172386 -0.001970159 0.001067800 -0.002108944 0.002799222 0.031266070 0.014136743 -0.006923616 -0.035555153 -0.014139997 0.004873891 0.000468617 -0.003274334 -0.000580224 0.000476795 -0.000779447 -0.001033279 0.001164198 0.002097707 0.000639777 -0.001021937 0.000325973 0.035555153 0.006181464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.081974486251 -617.081974795142 -0.000000308892 -617.081974797416 -0.000000002274 -617.081974799742 -0.000000002326 -617.081974799826 -0.000000000083 -617.081974799815 0.000000000010 -617.081974800 6 6.113622274548e+02 -3.027998358364e+03 1.012659239724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355935224. 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) PT11060.700S 2024-03-13T17:50:04.000 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 -0.769714 -0.047126 0.054564 0.058845 0.128995 -0.209249 -0.212086 -0.203943 0.115401 -0.205354 0.139734 0.163513 0.120679 0.119222 -0.533619 0.158586 0.160897 0.155554 -0.695293 0.453700 -0.204171 0.126549 0.133265 0.122951 -0.719020 0.439855 -0.194932 0.104594 0.124938 0.112664 -1.00000 -10.18496 -10.18070 -10.17591 -10.17525 -10.17479 -10.17449 -10.17366 -10.16648 -0.96287 -0.95324 -0.89048 -0.84052 -0.76331 -0.72766 -0.69003 -0.63743 -0.62860 -0.60294 -0.59077 -0.55557 -0.48696 -0.46364 -0.45806 -0.45094 -0.43743 -0.40931 -0.40317 -0.40082 -0.39565 -0.39175 -0.38598 -0.37823 -0.37670 -0.36634 -0.34493 -0.33624 -0.33151 -0.31923 -0.29711 -0.28757 -0.23866 -0.22940 -0.22103 -0.21768 -0.18564 -0.18424 0.00999 0.01309 0.10604 0.11389 0.13030 0.14564 0.14701 0.15615 0.16321 0.17322 0.18362 0.19025 0.19259 0.19414 0.20110 0.20591 0.21595 0.22796 0.23032 0.24426 0.25810 0.27020 0.28361 0.32869 0.34468 0.34847 0.35735 0.36899 0.39126 0.49643 0.51463 0.52560 0.52754 0.53965 0.55766 0.56520 0.56853 0.57552 0.58610 0.59610 0.60525 0.60804 0.61361 0.62244 0.62902 0.64596 0.66230 0.68599 0.70107 0.71540 0.73208 0.73300 0.74669 0.76085 0.78090 0.80115 0.82640 0.83810 0.85009 0.86210 0.87370 0.87663 0.88487 0.89235 0.89708 0.90186 0.91407 0.92106 0.93120 0.93604 0.95247 0.97132 0.98907 1.00179 1.01244 1.01567 1.02700 1.04138 1.06414 1.07190 1.09957 1.12810 1.13788 1.14275 1.18668 1.19911 1.22649 1.24953 1.26041 1.28143 1.31118 1.37195 1.39266 1.40584 1.42429 1.43037 1.46858 1.47404 1.48220 1.49973 1.50535 1.53121 1.53490 1.54883 1.56525 1.59259 1.66381 1.70888 1.71787 1.73786 1.79208 1.80322 1.80818 1.82956 1.84303 1.85560 1.86694 1.89820 1.90808 1.92678 1.94590 1.99662 2.01309 2.04043 2.06264 2.10032 2.10526 2.12565 2.14259 2.15231 2.15919 2.15982 2.19135 2.19457 2.20700 2.22199 2.23492 2.28120 2.30186 2.32693 2.33336 2.36230 2.37183 2.40715 2.41162 2.43632 2.44463 2.49365 2.50562 2.52131 2.61707 2.62931 2.63654 2.67250 2.69219 2.77619 2.81175 2.83167 2.86171 2.88343 2.92599 2.93819 2.97039 3.11070 3.42035 3.88852 3.95959 4.10440 4.13036 4.15135 4.16645 4.23877 4.27016 4.29344 4.33853 4.35678 4.47403 4.73087 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 -0.713770 -0.107701 0.120676 0.121378 0.123583 -0.202597 -0.204293 -0.203128 0.125357 -0.207819 0.158812 0.166799 0.126452 0.124973 -0.533531 0.160685 0.164312 0.157649 -0.717856 0.445668 -0.160202 0.081224 0.072518 0.077674 -0.724833 0.417440 -0.207649 0.096653 0.113459 0.128066 -1.00000 1.37064790e+00 4.91456438e+00 1.17530870e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4838 12.4916 2.9873 13.3079 -84.7624 -126.1338 -90.2239 -13.3219 0.6294 -5.9016 15.6109 -25.7604 10.1495 -13.3219 0.6294 -5.9016 20.2499 208.7151 23.2670 55.5367 19.9512 5.5796 1.4848 -0.8433 30.7782 -0.5415 -664.3072 -5413.3069 -343.5654 53.4999 84.8749 -176.9585 -129.5476 94.9484 -47.3783 -915.0636 -173.5130 -865.7209 -23.0710 2.1548 19.2649 0 -617.0819748 5.567E-9 5.922E-6 11.606338,-19.1522352,7.5458972,-9.9045236,0.4679606,-4.3876683 C01 [X(C10H17O3)] 1.252898 4.8677458 1.0012564 -0.000003064 -0.000008644 -0.000002844 0.000005770 0.000011149 0.000011488 -0.000003765 -0.000004102 0.000005490 0.000003040 -0.000002449 0.000008490 0.000005323 -0.000003908 0.000003321 0.000005304 -0.000003297 0.000006298 -0.000002180 0.000005211 0.000003528 0.000002615 0.000000471 0.000006001 0.000003525 -0.000002172 0.000010531 0.000004606 -0.000001079 -0.000004473 0.000002630 -0.000002074 -0.000006900 0.000004454 0.000001683 -0.000001244 0.000005158 -0.000001346 0.000008277 0.000001528 0.000002638 -0.000007111 0.000004370 0.000000637 -0.000001493 0.000006184 0.000002331 -0.000004585 0.000000677 0.000001094 -0.000002244 0.000006024 0.000000495 0.000001031 0.000006311 0.000003297 0.000005709 0.000002075 0.000000943 -0.000000760 -0.000012824 -0.000002135 -0.000020793 -0.000007799 0.000003022 -0.000000122 -0.000010994 -0.000000359 -0.000005430 -0.000008505 0.000000311 -0.000001063 0.000003477 0.000010507 -0.000004080 -0.000002458 -0.000009935 -0.000009299 -0.000020496 0.000000780 0.000007063 -0.000006548 -0.000001806 -0.000001118 0.000002579 -0.000000553 -0.000003890 0.000002981 -0.000000710 0.000000224 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;27,25;21,19/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3;;2.1/rA:30nOCHHC3C3C3C3HC3HC3HHCHHHO1HCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s1;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.7838,-1.3039,-1.2622;1.4774,-.3618,-.4768;1.6868,-.7626,.5327;2.458,-.1819,-.9417;.7602,.9735,-.3166;1.4708,2.1779,-.2938;-.6334,1.0205,-.1573;.8145,3.3985,-.1094;2.5514,2.1675,-.428;-1.2841,2.2405,.0239;-1.1939,.0874,-.1743;-.5749,3.4516,.0543;1.3898,4.3223,-.1025;-2.3664,2.2572,.1433;-1.2921,4.7641,.2749;-2.2168,4.8193,-.3115;-1.5738,4.8915,1.3288;-.6638,5.6173,-.0018;-1.1869,-2.1646,.1558;-.0038,-1.6594,-.6972;-.8293,-2.1249,1.4966;-.5862,-1.0976,1.8443;-1.6383,-2.4853,2.1704;.0611,-2.7443,1.747;-.7818,-4.6384,-.5177;-1.0204,-3.6805,-.2617;.6267,-4.7052,-.463;1.0108,-4.8601,.564;.9755,-5.5552,-1.0681;1.1012,-3.7909,-.8506; Gaussian 09 GINC-KIMIK2115 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;27,25;21,19/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3;;2.1/rA:30nOCHHC3C3C3C3HC3HC3HHCHHHO1HCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s1;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.7838,-1.3039,-1.2622;1.4774,-.3618,-.4768;1.6868,-.7626,.5327;2.458,-.1819,-.9417;.7602,.9735,-.3166;1.4708,2.1779,-.2938;-.6334,1.0205,-.1573;.8145,3.3985,-.1094;2.5514,2.1675,-.428;-1.2841,2.2405,.0239;-1.1939,.0874,-.1743;-.5749,3.4516,.0543;1.3898,4.3223,-.1025;-2.3664,2.2572,.1433;-1.2921,4.7641,.2749;-2.2168,4.8193,-.3115;-1.5738,4.8915,1.3288;-.6638,5.6173,-.0018;-1.1869,-2.1646,.1558;-.0038,-1.6594,-.6972;-.8293,-2.1249,1.4966;-.5862,-1.0976,1.8443;-1.6383,-2.4853,2.1704;.0611,-2.7443,1.747;-.7818,-4.6384,-.5177;-1.0204,-3.6805,-.2617;.6267,-4.7052,-.463;1.0108,-4.8601,.564;.9755,-5.5552,-1.0681;1.1012,-3.7909,-.8506; 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-14761.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 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 19 21 21 21 25 25 27 27 27 2 20 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 26 22 23 24 26 27 28 29 30 1.4091 1.0324 1.1061 1.1001 1.5242 1.3986 1.4035 1.398 1.089 1.3945 1.0886 1.4 1.0884 1.4037 1.089 1.5118 1.0963 1.0983 1.0952 1.5436 1.3882 1.5811 1.1114 1.1128 1.1132 1.0198 1.4111 1.1074 1.1001 1.1006 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 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 20 21 19 19 19 22 22 23 26 25 25 25 28 28 29 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 19 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 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 26 26 22 23 24 23 24 24 27 28 29 30 29 30 30 107.4974 111.0736 108.2119 114.377 106.0356 108.0965 108.6996 121.1383 120.5631 118.2831 121.0301 119.5979 119.3708 120.4863 118.7389 120.7743 120.9589 119.5889 119.4496 121.458 119.4322 119.1097 117.7824 121.3841 120.8287 111.4573 111.2502 111.5523 106.9194 108.033 107.4053 109.0824 94.9987 104.7925 112.6369 112.8417 114.0388 105.604 105.6109 105.3707 105.5598 112.8747 109.373 112.1699 106.9793 107.055 108.1508 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 19 1 19 20 26 20 26 19 25 19 25 7 30 7 30 -1 -1 -2 -2 178.9642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.8732 180.1051 177.5763 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 2 2 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 20 21 26 26 26 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 19 19 19 19 19 25 25 25 2 2 2 19 19 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 21 21 21 25 25 27 27 27 3 4 5 21 26 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 22 23 24 27 27 28 29 30 48.6563 164.6597 -74.0325 -30.4391 -138.1235 -142.8642 38.5934 92.8459 -85.6965 -21.8254 159.6321 -178.1989 2.2008 0.3759 -179.2244 178.3257 -1.4405 -0.2577 179.9761 -0.1801 -179.5798 179.4211 0.0213 -0.0585 179.8527 179.703 -0.3859 -0.1377 179.0762 179.2629 -1.5232 0.256 -178.9625 -179.6554 1.1261 137.517 -103.25 16.6622 -43.2929 75.9401 -164.1476 60.9838 -179.5511 -59.3648 161.7448 -78.7901 41.3962 41.2185 -69.2048 81.9341 -159.0976 -39.1069 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. 0.00001 0.00061 0.00180 0.00255 0.00433 0.00977 0.01178 0.01590 0.01641 0.01785 0.01999 0.02059 0.02080 0.02398 0.02568 0.02588 0.02689 0.02768 0.03006 0.03470 0.04582 0.05816 0.05906 0.06084 0.06338 0.06616 0.06854 0.06949 0.07870 0.08886 0.09483 0.09865 0.11028 0.11885 0.12043 0.12114 0.12480 0.12636 0.13077 0.13447 0.13467 0.14876 0.14919 0.16615 0.18080 0.18242 0.18356 0.18790 0.18919 0.19194 0.19425 0.19665 0.19929 0.21981 0.23175 0.27201 0.28648 0.28946 0.29344 0.29637 0.30433 0.30524 0.31444 0.32044 0.32410 0.32930 0.33104 0.33709 0.33818 0.34581 0.35152 0.35374 0.35442 0.35529 0.35702 0.38020 0.40940 0.41452 0.41505 0.41593 0.46598 0.46691 0.47136 0.50669 Angle between quadratic step and forces= 87.83 degrees. 1 2 3 0.01291592 0.00027450 0.00000009 0.00026513 0.00000017 0.00000016 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 2.66280 1.95099 2.09022 2.07880 2.88024 2.64289 2.65217 2.64191 2.05783 2.63531 2.05713 2.64559 2.05673 2.65268 2.05785 2.85694 2.07168 2.07552 2.06953 2.91693 2.62336 2.98793 2.10026 2.10292 2.10360 1.92722 2.66662 2.09272 2.07890 2.07976 1.87618 1.93860 1.88865 1.99626 1.85067 1.88664 1.89717 2.11426 2.10422 2.06443 2.11237 2.08738 2.08341 2.10288 2.07239 2.10791 2.11113 2.08722 2.08479 2.11984 2.08449 2.07886 2.05569 2.11855 2.10886 1.94530 1.94168 1.94696 1.86610 1.88553 1.87458 1.90385 1.65804 1.82897 1.96588 1.96946 1.99035 1.84314 1.84326 1.83907 1.84237 1.97004 1.90892 1.95773 1.86714 1.86846 1.88759 3.12351 3.01721 3.14343 3.09929 0.84921 2.87385 -1.29211 -0.53126 -2.41071 -2.49345 0.67358 1.62047 -1.49569 -0.38092 2.78611 -3.11016 0.03841 0.00656 -3.12806 3.11237 -0.02514 -0.00450 3.14118 -0.00314 -3.13426 3.13149 0.00037 -0.00102 3.13902 3.13641 -0.00673 -0.00240 3.12547 3.12873 -0.02658 0.00447 -3.12348 -3.13558 0.01965 2.40012 -1.80205 0.29081 -0.75560 1.32540 -2.86492 1.06437 -3.13376 -1.03611 2.82298 -1.37515 0.72250 0.71940 -1.20785 1.43002 -2.77678 -0.68254 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00002 0.00000 0.00000 0.00029 -0.00031 -0.00029 0.00000 0.00029 0.00000 0.00031 0.00003 -0.00029 -0.00003 0.00000 -0.00032 0.00019 0.00012 -0.00006 -0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00010 0.00001 -0.00006 0.00008 -0.00002 -0.00005 0.00003 -0.00006 0.00009 -0.00002 0.00002 -0.00006 0.00004 0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00004 0.00003 -0.00010 0.00007 -0.00003 -0.00079 0.00080 0.00014 -0.00008 -0.00003 0.00050 0.00050 -0.00104 -0.00016 0.00050 0.00021 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00002 0.00006 -0.00001 -0.00001 0.00001 -0.00007 0.00002 -0.00022 -0.00015 0.00018 0.00077 0.00072 0.00076 -0.00039 -0.00079 -0.00053 -0.00086 -0.00057 -0.00089 -0.00053 -0.00086 -0.00023 0.00021 0.00009 0.00053 0.00023 -0.00012 -0.00008 -0.00044 0.00019 0.00037 -0.00025 -0.00007 -0.00020 -0.00040 0.00016 -0.00003 -0.00047 -0.00226 -0.00064 -0.00243 0.00048 0.00227 0.00067 0.00246 0.04650 0.04717 0.04578 0.04465 0.04532 0.04393 0.00104 0.00105 0.00105 0.00162 0.00163 0.00163 0.00009 0.00010 0.00057 0.00061 0.00055 0.00001 0.00000 0.00002 0.00000 0.00000 0.00029 -0.00031 -0.00029 0.00000 0.00029 0.00000 0.00031 0.00003 -0.00029 -0.00003 0.00000 -0.00032 0.00019 0.00012 -0.00006 -0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00010 0.00001 -0.00006 0.00008 -0.00002 -0.00005 0.00003 -0.00006 0.00009 -0.00002 0.00002 -0.00006 0.00004 0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00004 0.00003 -0.00010 0.00007 -0.00003 -0.00079 0.00080 0.00014 -0.00008 -0.00003 0.00050 0.00050 -0.00104 -0.00016 0.00050 0.00021 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00002 0.00006 -0.00001 -0.00001 0.00001 -0.00007 0.00002 -0.00022 -0.00015 0.00018 0.00077 0.00072 0.00076 -0.00039 -0.00079 -0.00053 -0.00086 -0.00057 -0.00089 -0.00053 -0.00086 -0.00023 0.00021 0.00009 0.00053 0.00023 -0.00012 -0.00008 -0.00044 0.00019 0.00037 -0.00025 -0.00007 -0.00020 -0.00040 0.00016 -0.00003 -0.00047 -0.00226 -0.00064 -0.00243 0.00048 0.00227 0.00067 0.00246 0.04650 0.04717 0.04578 0.04465 0.04532 0.04393 0.00104 0.00105 0.00105 0.00162 0.00163 0.00163 0.00009 0.00010 0.00057 0.00061 0.00055 2.66281 1.95099 2.09024 2.07880 2.88024 2.64318 2.65187 2.64163 2.05783 2.63559 2.05713 2.64590 2.05676 2.65238 2.05782 2.85694 2.07137 2.07572 2.06966 2.91688 2.62332 2.98790 2.10028 2.10293 2.10361 1.92720 2.66658 2.09271 2.07892 2.07977 1.87628 1.93861 1.88860 1.99634 1.85065 1.88659 1.89719 2.11420 2.10431 2.06441 2.11239 2.08732 2.08345 2.10289 2.07243 2.10786 2.11113 2.08727 2.08474 2.11987 2.08438 2.07893 2.05566 2.11776 2.10966 1.94544 1.94160 1.94693 1.86659 1.88603 1.87354 1.90369 1.65854 1.82919 1.96588 1.96948 1.99035 1.84314 1.84325 1.83905 1.84230 1.97005 1.90898 1.95773 1.86713 1.86847 1.88752 3.12354 3.01699 3.14328 3.09947 0.84998 2.87457 -1.29135 -0.53166 -2.41150 -2.49398 0.67272 1.61990 -1.49658 -0.38146 2.78525 -3.11039 0.03862 0.00665 -3.12752 3.11260 -0.02527 -0.00458 3.14073 -0.00295 -3.13389 3.13124 0.00030 -0.00123 3.13863 3.13657 -0.00676 -0.00287 3.12321 3.12808 -0.02902 0.00494 -3.12122 -3.13491 0.02211 2.44663 -1.75488 0.33659 -0.71095 1.37073 -2.82099 1.06540 -3.13271 -1.03506 2.82460 -1.37352 0.72413 0.71948 -1.20775 1.43059 -2.77617 -0.68199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.075885 0.012917 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.584966e-08 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 -0.0257869251 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.409092 0.000000 2.080824 1.106097 0.000000 2.040726 1.100056 1.762328 0.000000 2.466059 1.524156 2.143321 2.146688 0.000000 3.678697 2.546285 3.062070 2.638767 1.398559 0.000000 2.938042 2.543263 3.006436 3.408486 1.403469 2.405365 0.000000 4.841735 3.835884 4.299733 4.026537 2.434398 1.398041 2.784505 0.000000 3.983802 2.748267 3.202470 2.406685 2.155508 1.088957 3.395828 2.152605 0.000000 4.300399 3.827336 4.254827 4.561115 2.429069 2.773808 1.394544 2.400514 3.862669 0.000000 2.651569 2.725644 3.085538 3.741381 2.150335 3.388925 1.088588 3.873078 4.291622 2.164084 0.000000 5.118011 4.362996 4.806593 4.836599 2.839169 2.434784 2.440993 1.399985 3.413960 1.403737 3.428248 0.000000 5.776407 4.699868 5.133047 4.704620 3.414205 2.154467 3.872796 1.088376 2.469544 3.391079 4.961350 2.154718 0.000000 4.957924 4.692358 5.069389 5.513722 3.410988 3.862745 2.150134 3.388779 4.951608 1.088967 2.486684 2.154906 4.293432 0.000000 6.594881 5.874467 6.283630 6.325013 4.350863 3.826872 3.825583 2.539696 4.691318 2.535991 4.699178 1.511829 2.744080 2.730472 0.000000 6.884850 6.365350 6.863490 6.874775 4.863368 4.535973 4.118459 3.353780 5.457173 2.762666 4.843091 2.167959 3.646616 2.606392 1.096286 0.000000 7.117237 6.337746 6.575264 6.866587 4.848254 4.389275 4.251809 3.162480 5.246295 2.968909 5.048056 2.166928 3.339941 2.995479 1.098319 1.763231 0.000000 7.182451 6.368656 6.820105 6.652795 4.867404 4.058445 4.599559 2.668326 4.734985 3.433373 5.557908 2.168274 2.429850 3.769599 1.095150 1.773280 1.767840 0.000000 2.575891 3.278515 3.219545 4.291960 3.723158 5.111001 3.247903 5.918032 5.751701 4.408133 2.276059 5.650293 6.984682 4.576408 6.930437 7.074812 7.163367 7.801018 0.000000 1.032420 1.981470 2.274811 2.881526 2.767778 4.130577 2.805242 5.157200 4.609339 4.167523 2.177397 5.197360 6.170607 4.650580 6.623062 6.857028 7.034456 7.339551 1.543574 0.000000 3.299533 3.510461 3.019165 4.530635 3.926062 5.197058 3.559068 5.982327 5.792840 4.629497 2.796240 5.765551 7.003391 4.837002 7.011697 7.308567 7.057763 7.887554 1.388222 2.389744 0.000000 3.401419 3.191731 2.645564 4.226994 3.282007 4.419422 2.914576 5.098353 5.066396 3.865700 2.418259 4.888659 6.088504 4.161331 6.109006 6.504990 6.091824 6.964444 2.085683 2.667184 1.111409 0.000000 4.364007 4.606960 4.087264 5.636510 4.888870 6.122398 4.326475 6.769942 6.778876 5.202517 3.509082 6.391801 7.789670 5.208691 7.501061 7.736335 7.424962 8.445123 2.089234 3.402436 1.112819 1.771712 0.000000 3.413514 3.553507 2.836297 4.420432 4.309213 5.511826 4.275792 6.461240 5.920967 5.443085 3.644854 6.454370 7.424523 5.786158 7.770066 8.162951 7.820094 8.573234 2.103647 2.674942 1.113179 1.772080 1.770378 0.000000 3.758190 4.836817 4.713664 5.525967 5.823361 7.182329 5.672263 8.204005 7.578761 6.918459 4.756160 8.112791 9.229436 7.106153 9.449577 9.568133 9.739399 10.269333 2.595681 3.084163 3.221405 4.260792 3.548920 3.070263 0.000000 3.147071 4.159172 4.058757 4.980116 4.983268 6.366102 4.717993 7.314445 6.854443 5.933738 3.772895 7.152919 8.359361 6.101802 8.465912 8.583676 8.735837 9.308232 1.581144 2.303900 2.355423 3.360772 2.779382 2.465883 1.019841 0.000000 3.497373 4.425911 4.202255 4.903333 5.682123 6.936684 5.870619 8.113512 7.137130 7.220161 5.134861 8.260977 9.066852 7.602693 9.689803 9.940983 10.007451 10.413031 3.182264 3.119167 3.552199 4.450795 4.122225 3.008157 1.411113 1.950226 0.000000 4.004060 4.640617 4.152960 5.123156 5.904978 7.104948 6.148532 8.288266 7.262485 7.481748 5.466569 8.476887 9.214344 7.889107 9.900029 10.240764 10.117234 10.625415 3.501751 3.586712 3.425936 4.283214 3.903533 2.603411 2.105352 2.489752 1.107417 0.000000 4.259977 5.250975 5.102654 5.575475 6.575312 7.787503 6.830595 9.006254 7.907739 8.189682 6.110968 9.207865 9.933227 8.583064 10.650437 10.880811 11.017127 11.342319 4.203580 4.034083 4.647783 5.548955 5.171396 4.081856 2.057030 2.854507 1.100107 1.774301 0.000000 2.540657 3.469862 3.380374 3.856691 4.806330 6.006078 5.161243 7.233137 6.146841 6.544612 4.556965 7.488731 8.152737 7.042100 8.954398 9.243054 9.342869 9.609853 2.982127 2.405784 3.465798 4.166971 4.281991 2.987407 2.091545 2.204524 1.100564 1.775536 1.782081 0.000000 1.7526865 0.2925067 0.2647844 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= 4.17D-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= 228 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -617.081974799820 -617.081974800 1 6.113622259388e+02 -3.027998357738e+03 1.012659240614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355935224. 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=359480900. 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= 1.41D+02 4.95D+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= 2.03D+01 7.51D-01. 90 vectors produced by pass 2 Test12= 9.76D-15 1.08D-09 XBig12= 1.19D-01 4.52D-02. 90 vectors produced by pass 3 Test12= 9.76D-15 1.08D-09 XBig12= 3.08D-04 1.67D-03. 90 vectors produced by pass 4 Test12= 9.76D-15 1.08D-09 XBig12= 3.59D-07 5.83D-05. 54 vectors produced by pass 5 Test12= 9.76D-15 1.08D-09 XBig12= 2.78D-10 1.33D-06. 4 vectors produced by pass 6 Test12= 9.76D-15 1.08D-09 XBig12= 1.93D-13 4.24D-08. 2 vectors produced by pass 7 Test12= 9.76D-15 1.08D-09 XBig12= 1.91D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 510 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.799 -8.964 198.967 -13.164 8.593 98.149 198.321 -3.742 213.221 -11.714 10.973 113.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1889.100S 2024-03-13T17:54:03.000 -10.18496 -10.18070 -10.17591 -10.17525 -10.17479 -10.17449 -10.17366 -10.16648 -0.96287 -0.95324 -0.89048 -0.84052 -0.76331 -0.72766 -0.69003 -0.63743 -0.62860 -0.60294 -0.59077 -0.55557 -0.48696 -0.46364 -0.45806 -0.45094 -0.43743 -0.40931 -0.40317 -0.40082 -0.39565 -0.39175 -0.38598 -0.37823 -0.37669 -0.36634 -0.34493 -0.33624 -0.33151 -0.31923 -0.29711 -0.28757 -0.23866 -0.22940 -0.22103 -0.21768 -0.18564 -0.18424 0.00999 0.01309 0.10604 0.11389 0.13030 0.14564 0.14701 0.15615 0.16321 0.17322 0.18362 0.19025 0.19259 0.19414 0.20110 0.20591 0.21595 0.22796 0.23032 0.24426 0.25810 0.27020 0.28361 0.32869 0.34468 0.34847 0.35735 0.36899 0.39126 0.49643 0.51463 0.52560 0.52754 0.53965 0.55766 0.56520 0.56853 0.57552 0.58610 0.59610 0.60525 0.60804 0.61361 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4.13036 4.15135 4.16645 4.23877 4.27016 4.29344 4.33853 4.35678 4.47403 4.73087 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 -0.713770 -0.107700 0.120676 0.121378 0.123583 -0.202597 -0.204292 -0.203128 0.125357 -0.207819 0.158812 0.166799 0.126452 0.124973 -0.533530 0.160685 0.164312 0.157649 -0.717857 0.445668 -0.160201 0.081224 0.072517 0.077673 -0.724832 0.417440 -0.207651 0.096653 0.113459 0.128066 -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 -0.268102 0.134354 0.123583 -0.077240 -0.045480 -0.076677 -0.082846 0.166799 -0.050885 -0.717857 0.071213 -0.307392 0.130528 -1.00000 1.37064676e+00 4.91456418e+00 1.17530902e+00 1.65798587e+02 -8.96445884e+00 1.98967448e+02 -1.31637045e+01 8.59323968e+00 9.81485218e+01 -13.1096 0.0007 0.0008 0.0010 8.1386 9.5847 14.8331 24.9212 40.5144 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 12.3792 23.8892 40.0650 64.1973 74.0846 93.4654 99.2736 119.3190 134.8358 150.4570 163.1509 182.2454 198.3844 216.6628 301.3415 320.7533 332.3596 357.6086 405.1853 423.9994 487.7552 574.7522 654.0049 712.1720 756.0201 822.5815 845.4687 882.0651 955.9658 1007.6084 1025.4502 1028.7095 1039.9949 1054.0875 1072.5784 1080.4495 1087.9316 1095.6152 1110.3169 1160.8768 1178.3901 1201.9631 1206.2757 1214.1562 1215.3040 1232.4895 1241.5948 1283.3057 1339.4207 1360.8023 1411.3085 1438.8758 1461.6262 1502.0551 1507.4241 1508.7876 1514.0496 1515.7253 1517.8853 1521.3680 1525.2701 1543.8921 1564.8891 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2.666 11 0.623 1.888 2.513 12 0.630 1.864 2.305 13 0.637 1.842 2.148 14 0.646 1.816 1.987 15 0.693 1.671 1.409 16 0.706 1.634 1.306 17 0.714 1.611 1.249 18 0.733 1.560 1.132 19 0.770 1.459 0.944 20 0.786 1.418 0.878 21 0.844 1.277 0.689 22 0.931 1.086 0.495 0.936438e-95 -95.028521 -218.811255 0.714553e+22 21.854034 50.320773 0.306411e+08 7.486304 17.237852 0.100000e+01 0.000000 0.000000 0.989982e+08 7.995627 18.410612 0.235561e+07 6.372103 14.672308 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4838 12.4916 2.9873 13.3079 -84.7624 -126.1338 -90.2239 -13.3219 0.6294 -5.9016 15.6109 -25.7604 10.1495 -13.3219 0.6294 -5.9016 20.2499 208.7150 23.2670 55.5367 19.9512 5.5796 1.4848 -0.8434 30.7782 -0.5415 -664.3072 -5413.3066 -343.5655 53.4999 84.8749 -176.9583 -129.5475 94.9484 -47.3782 -915.0635 -173.5130 -865.7209 -23.0710 2.1548 19.2649 0 -617.0819748 3.617E-9 5.925E-6 0.2541107 0.2706492 C01 [X(C10H17O3)] 1.2528969 4.8677456 1.0012567 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