Gaussian 09 GINC-KIMIK2183 EGARCIAP Opt freq EM64L-G09RevD.01 14-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 30 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 168.10520000000002 -1 1 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,-2.1248,1.4966;-.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; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-65856.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 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=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 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=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 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 1.4091 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 1.0951 1.5436 1.3882 1.5811 1.1114 1.1128 1.1132 1.0198 1.4111 1.1074 1.1001 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 107.4974 111.0736 108.2119 114.377 106.0356 108.0965 108.6996 121.1384 120.5631 118.2831 121.0301 119.5979 119.3708 120.4863 118.739 120.7743 120.9588 119.5889 119.4496 121.458 119.4322 119.1097 117.7825 121.3841 120.8287 111.4573 111.2501 111.5524 106.9194 108.033 107.4053 109.0824 94.9987 104.7925 112.6369 112.8417 114.0388 105.6041 105.6109 105.3707 105.5598 112.8748 109.373 112.1699 106.9793 107.055 108.1508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 178.9642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.8732 180.105 177.5763 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 48.6562 164.6597 -74.0325 -30.4391 -138.1234 -142.8642 38.5933 92.8459 -85.6966 -21.8254 159.6321 -178.1989 2.2008 0.376 -179.2243 178.3257 -1.4405 -0.2577 179.9761 -0.18 -179.5798 179.4211 0.0213 -0.0584 179.8527 179.703 -0.3859 -0.1378 179.0762 179.2629 -1.5231 0.256 -178.9625 -179.6554 1.126 137.5169 -103.2501 16.6622 -43.2929 75.9401 -164.1476 60.9837 -179.5511 -59.3649 161.7447 -78.7901 41.3961 41.2185 -69.2048 81.934 -159.0976 -39.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4.17D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Berny optimization. local minimum Step number 24 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00160 0.00367 0.00611 0.00919 0.01370 0.01490 0.01591 0.02084 0.02100 0.02102 0.02109 0.02128 0.02136 0.02532 0.02818 0.03084 0.04170 0.04746 0.05754 0.06452 0.07021 0.07097 0.07405 0.07420 0.07534 0.08124 0.09129 0.10036 0.10190 0.11355 0.11899 0.11988 0.12841 0.15599 0.15901 0.15993 0.15994 0.15997 0.16004 0.16010 0.16020 0.16046 0.16092 0.16216 0.16642 0.17325 0.19231 0.20813 0.22380 0.23001 0.24076 0.24684 0.25342 0.28918 0.29621 0.31244 0.31957 0.32319 0.32416 0.32579 0.33040 0.33591 0.33711 0.33930 0.34101 0.34233 0.34246 0.34935 0.34950 0.35029 0.35398 0.37513 0.40357 0.41658 0.42015 0.42329 0.45213 0.45399 0.46055 0.46383 0.48391 0.49627 0.54002 -9.39069675e-10 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 2.65725 1.95373 2.09155 2.07998 2.88141 2.64236 2.65224 2.64196 2.05827 2.63464 2.05800 2.64475 2.05735 2.65220 2.05809 2.85731 2.07207 2.07592 2.07007 2.91142 2.61947 2.99768 2.10207 2.10359 2.10508 1.92592 2.66302 2.09457 2.08067 2.07928 1.87607 1.94140 1.88926 1.99818 1.85000 1.88321 1.89568 2.11544 2.10277 2.06466 2.11292 2.08684 2.08340 2.10179 2.07174 2.10964 2.11033 2.08786 2.08494 2.12078 2.08341 2.07899 2.05586 2.11867 2.10857 1.94552 1.94298 1.94722 1.86587 1.88413 1.87431 1.91157 1.68068 1.81871 1.96669 1.96992 1.99162 1.84248 1.84202 1.83811 1.83882 1.97008 1.91188 1.95816 1.86525 1.86770 1.88657 3.11381 2.99808 3.15337 3.08036 0.86045 2.88620 -1.27995 -0.54086 -2.42066 -2.49804 0.67088 1.61352 -1.50075 -0.38454 2.78438 -3.10841 0.04099 0.00644 -3.12734 3.11027 -0.02589 -0.00478 -3.14094 -0.00258 -3.13388 3.13122 -0.00008 -0.00076 3.13967 3.13528 -0.00748 -0.00298 3.12462 3.12834 -0.02724 0.00464 -3.12305 -3.13579 0.01971 2.39533 -1.80612 0.28746 -0.76068 1.32105 -2.86855 1.09215 -3.10593 -1.00825 2.87430 -1.32378 0.77390 0.70008 -1.23776 1.49430 -2.71285 -0.61762 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 -0.00001 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 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0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00009 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00007 0.00009 -0.00010 -0.00008 -0.00008 -0.00021 -0.00016 0.00021 0.00021 0.00022 0.00021 0.00023 0.00023 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 0.00016 0.00016 0.00017 0.00002 0.00001 0.00002 0.00014 0.00031 0.00008 0.00009 0.00008 0.00000 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 0.00000 0.00000 -0.00004 0.00000 0.00007 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 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 -0.00003 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00005 -0.00003 -0.00002 0.00004 0.00003 0.00004 -0.00006 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 0.00006 0.00007 0.00007 0.00000 0.00001 0.00001 -0.00007 -0.00003 0.00019 0.00018 0.00018 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00020 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00014 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00007 0.00004 0.00007 -0.00006 -0.00005 -0.00004 -0.00027 -0.00020 0.00019 0.00019 0.00021 0.00020 0.00021 0.00021 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 0.00022 0.00023 0.00024 0.00002 0.00002 0.00003 0.00008 0.00029 0.00027 0.00027 0.00025 2.65724 1.95377 2.09155 2.07999 2.88142 2.64234 2.65225 2.64197 2.05827 2.63463 2.05800 2.64474 2.05735 2.65222 2.05809 2.85731 2.07207 2.07592 2.07007 2.91131 2.61947 2.99787 2.10207 2.10359 2.10508 1.92587 2.66301 2.09457 2.08067 2.07928 1.87608 1.94140 1.88928 1.99817 1.85000 1.88319 1.89568 2.11546 2.10275 2.06466 2.11292 2.08685 2.08339 2.10180 2.07174 2.10964 2.11034 2.08785 2.08495 2.12078 2.08342 2.07899 2.05586 2.11868 2.10856 1.94552 1.94298 1.94722 1.86586 1.88414 1.87431 1.91139 1.68054 1.81874 1.96669 1.96993 1.99162 1.84247 1.84200 1.83812 1.83885 1.97008 1.91188 1.95815 1.86524 1.86772 1.88656 3.11380 2.99814 3.15341 3.08043 0.86039 2.88615 -1.27999 -0.54113 -2.42086 -2.49785 0.67106 1.61373 -1.50055 -0.38432 2.78459 -3.10840 0.04099 0.00645 -3.12735 3.11027 -0.02592 -0.00478 -3.14098 -0.00259 -3.13389 3.13122 -0.00008 -0.00076 3.13967 3.13531 -0.00744 -0.00297 3.12463 3.12835 -0.02724 0.00464 -3.12305 -3.13579 0.01971 2.39523 -1.80623 0.28736 -0.76078 1.32095 -2.86865 1.09237 -3.10570 -1.00801 2.87432 -1.32376 0.77394 0.70016 -1.23747 1.49457 -2.71258 -0.61736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001275 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.608586e-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 1.4062 1.0339 1.1068 1.1007 1.5248 1.3983 1.4035 1.3981 1.0892 1.3942 1.089 1.3995 1.0887 1.4035 1.0891 1.512 1.0965 1.0985 1.0954 1.5407 1.3862 1.5863 1.1124 1.1132 1.114 1.0192 1.4092 1.1084 1.101 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 107.4909 111.234 108.2468 114.4874 105.997 107.8999 108.6142 121.2057 120.4801 118.2963 121.0614 119.5671 119.3699 120.4239 118.7021 120.8732 120.9132 119.6257 119.4585 121.5118 119.3706 119.1176 117.7921 121.3909 120.812 111.4702 111.3246 111.5674 106.9062 107.9529 107.39 109.5249 96.2958 104.2047 112.6831 112.868 114.1116 105.5662 105.5398 105.3161 105.3566 112.8775 109.5426 112.1942 106.8709 107.0112 108.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 178.4084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.7771 180.6748 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 49.3004 165.3671 -73.336 -30.9891 -138.6936 -143.1271 38.4384 92.4479 -85.9866 -22.0323 159.5332 -178.0987 2.3487 0.369 -179.1835 178.2055 -1.4831 -0.2738 -179.9624 -0.1478 -179.5582 179.4055 -0.0048 -0.0434 179.8898 179.6383 -0.4285 -0.1705 179.0277 179.2409 -1.561 0.2656 -178.9375 -179.6678 1.1292 137.242 -103.4833 16.4703 -43.5839 75.6907 -164.3556 62.5755 -177.9566 -57.7683 164.6851 -75.847 44.3413 40.1116 -70.9182 85.6169 -155.4346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0257869253 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 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; 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 3.062069 2.638767 1.398558 0.000000 2.938042 2.543264 3.006436 3.408486 1.403469 2.405365 0.000000 4.841735 3.835885 4.299733 4.026537 2.434398 1.398041 2.784505 0.000000 3.983802 2.748268 3.202470 2.406685 2.155508 1.088958 3.395828 2.152605 0.000000 4.300399 3.827336 4.254827 4.561116 2.429070 2.773808 1.394544 2.400514 3.862670 0.000000 2.651568 2.725644 3.085538 3.741381 2.150335 3.388925 1.088588 3.873079 4.291622 2.164084 0.000000 5.118010 4.362996 4.806592 4.836598 2.839168 2.434783 2.440992 1.399985 3.413960 1.403737 3.428248 0.000000 5.776407 4.699868 5.133046 4.704620 3.414205 2.154467 3.872795 1.088376 2.469544 3.391079 4.961350 2.154717 0.000000 4.957923 4.692358 5.069389 5.513722 3.410987 3.862744 2.150134 3.388779 4.951607 1.088966 2.486683 2.154906 4.293431 0.000000 6.594881 5.874468 6.283630 6.325013 4.350863 3.826872 3.825583 2.539696 4.691319 2.535992 4.699178 1.511829 2.744080 2.730472 0.000000 6.884850 6.365351 6.863490 6.874776 4.863368 4.535974 4.118459 3.353780 5.457174 2.762667 4.843091 2.167960 3.646616 2.606393 1.096286 0.000000 7.117236 6.337746 6.575264 6.866587 4.848253 4.389274 4.251808 3.162479 5.246295 2.968909 5.048056 2.166927 3.339941 2.995479 1.098319 1.763231 0.000000 7.182451 6.368656 6.820105 6.652795 4.867404 4.058445 4.599559 2.668325 4.734986 3.433373 5.557907 2.168274 2.429850 3.769598 1.095150 1.773280 1.767840 0.000000 2.575891 3.278515 3.219545 4.291961 3.723158 5.111001 3.247903 5.918032 5.751701 4.408133 2.276059 5.650293 6.984682 4.576408 6.930438 7.074813 7.163367 7.801017 0.000000 1.032419 1.981470 2.274811 2.881526 2.767777 4.130576 2.805242 5.157200 4.609339 4.167523 2.177396 5.197359 6.170607 4.650579 6.623062 6.857028 7.034455 7.339551 1.543574 0.000000 3.299533 3.510461 3.019165 4.530636 3.926063 5.197058 3.559068 5.982327 5.792840 4.629497 2.796240 5.765551 7.003391 4.837002 7.011697 7.308567 7.057762 7.887554 1.388223 2.389744 0.000000 3.401419 3.191731 2.645565 4.226995 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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:.8106,-1.3018,-1.2765;1.4961,-.3587,-.4904;1.7083,-.7576,.52;2.4763,-.1707,-.9543;.7719,.973,-.326;1.4752,2.181,-.294;-.6224,1.0106,-.1697;.8121,3.397,-.1037;2.5563,2.1772,-.4265;-1.2793,2.2259,.0179;-1.1768,.0735,-.1929;-.5774,3.4407,.0575;1.3821,4.3245,-.09;-2.362,2.2354,.1355;-1.3031,4.7474,.2856;-2.2247,4.8032,-.3059;-1.592,4.8654,1.3389;-.6784,5.6068,.0192;-1.1658,-2.1424,.1427;.0169,-1.6554,-.7161;-.8117,-2.1054,1.4824;-.584,-1.0761,1.8376;-1.6166,-2.4816,2.1531;.0877,-2.7132,1.7323;-.8146,-4.6416,-.474;-1.0461,-3.6748,-.2494;.5928,-4.7053,-.4419;.9929,-4.8869,.5757;.9383,-5.5378,-1.0743;1.0593,-3.7796,-.8108; 0.000000 1.406158 0.000000 2.080778 1.106802 0.000000 2.039117 1.100679 1.762942 0.000000 2.465692 1.524776 2.141811 2.146587 0.000000 3.679296 2.547431 3.058155 2.639799 1.398276 0.000000 2.936932 2.542788 3.005698 3.407781 1.403503 2.405318 0.000000 4.842969 3.837054 4.295671 4.027571 2.434548 1.398063 2.785194 0.000000 3.984134 2.749366 3.198084 2.407731 2.155117 1.089191 3.395775 2.152808 0.000000 4.299754 3.826413 4.251958 4.559968 2.428039 2.772498 1.394194 2.400039 3.861594 0.000000 2.648611 2.723844 3.085847 3.739564 2.150340 3.388981 1.089045 3.874218 4.291404 2.165188 0.000000 5.118315 4.362915 4.802469 4.836394 2.838516 2.433867 2.441107 1.399541 3.413388 1.403484 3.429278 0.000000 5.778364 4.701683 5.128919 4.706433 3.414779 2.155152 3.873813 1.088705 2.470436 3.390959 4.962817 2.154686 0.000000 4.956845 4.691001 5.066813 5.512308 3.409911 3.861560 2.149261 3.388434 4.950658 1.089093 2.487231 2.154869 4.293419 0.000000 6.595505 5.874542 6.279199 6.325252 4.350393 3.826437 3.825502 2.539569 4.691360 2.535737 4.700045 1.512023 2.744190 2.730183 0.000000 6.886674 6.365847 6.860986 6.874552 4.863198 4.534948 4.119476 3.352707 5.456121 2.764243 4.845768 2.168447 3.644866 2.609126 1.096491 0.000000 7.116629 6.338245 6.571122 6.868121 4.848724 4.390875 4.251496 3.164926 5.248960 2.968066 5.047864 2.168185 3.343576 2.992985 1.098528 1.763412 0.000000 7.185056 6.369916 6.815615 6.654249 4.867750 4.058603 4.600478 2.668317 4.735466 3.433887 5.559811 2.168849 2.429384 3.770263 1.095434 1.772775 1.768064 0.000000 2.574247 3.266134 3.212550 4.284396 3.698581 5.085036 3.214642 5.887077 5.730324 4.371563 2.241133 5.614607 6.954581 4.538217 6.892608 7.040149 7.121852 7.765500 0.000000 1.033872 1.979913 2.279210 2.882643 2.762325 4.125891 2.795497 5.151140 4.606606 4.157376 2.165121 5.188615 6.165603 4.639243 6.613760 6.848875 7.023677 7.332408 1.540657 0.000000 3.299855 3.502620 3.015499 4.526782 3.905620 5.172893 3.531868 5.952190 5.773013 4.596012 2.772532 5.730924 6.973385 4.801978 6.973783 7.274793 7.015698 7.850880 1.386166 2.392194 0.000000 3.419554 3.203226 2.663087 4.240281 3.273835 4.403761 2.895668 5.072147 5.056840 3.833841 2.407431 4.854911 6.061987 4.126041 6.069517 6.469396 6.046969 6.926560 2.085198 2.686662 1.112367 0.000000 4.364061 4.602481 4.085816 5.634534 4.876897 6.106344 4.310301 6.749035 6.765453 5.180104 3.496453 6.367440 7.768271 5.184177 7.472854 7.712621 7.391946 8.417598 2.088036 3.403430 1.113174 1.772312 0.000000 3.401141 3.530926 2.814351 4.403196 4.276964 5.475834 4.241262 6.421098 5.888162 5.403971 3.615344 6.412289 7.384129 5.747938 7.725776 8.123909 7.772410 8.529032 2.103323 2.668122 1.113961 1.772629 1.770638 0.000000 3.799893 4.866398 4.736892 5.572220 5.836228 7.198839 5.663574 8.209861 7.606583 6.900745 4.737261 8.103151 9.239191 7.075157 9.432277 9.550938 9.709382 10.261150 2.597983 3.109216 3.203045 4.255425 3.494270 3.065981 0.000000 3.183317 4.185339 4.085214 5.018321 4.991261 6.375735 4.705168 7.313332 6.874190 5.911383 3.750970 7.137489 8.361233 6.067088 8.443071 8.559731 8.703719 9.292796 1.586302 2.329376 2.348821 3.364817 2.742414 2.477342 1.019154 0.000000 3.511131 4.439714 4.213591 4.936942 5.682304 6.944241 5.849998 8.112367 7.157111 7.194350 5.102000 8.244771 9.071071 7.565542 9.668394 9.918140 9.977104 10.400445 3.162795 3.115914 3.526404 4.444332 4.069451 2.991828 1.409208 1.945566 0.000000 4.039409 4.679082 4.191190 5.175358 5.932931 7.137533 6.159931 8.313676 7.304070 7.487729 5.468381 8.490142 9.243584 7.885123 9.908329 10.248324 10.117804 10.640523 3.518489 3.614386 3.437385 4.312853 3.883664 2.623367 2.104493 2.511463 1.108401 0.000000 4.242779 5.241664 5.097601 5.584489 6.555774 7.776755 6.792321 8.988292 7.909405 8.147789 6.061102 9.175607 9.921237 8.530986 10.614092 10.841226 10.975055 11.314272 4.175799 4.006292 4.623953 5.541034 5.126770 4.071745 2.058205 2.844160 1.101042 1.774599 0.000000 2.533444 3.463482 3.365236 3.879811 4.785881 5.997431 5.117140 7.215606 6.153993 6.497878 4.497576 7.454215 8.142476 6.984317 8.915887 9.203521 9.294403 9.581948 2.922483 2.368079 3.400385 4.125914 4.198792 2.923822 2.089974 2.181556 1.100308 1.775621 1.781977 0.000000 1.7494599 0.2938012 0.2656125 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= 227 228 228 228 228 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= 4.16D-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 1.28634281e+00 4.75986883e+00 1.09755281e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 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 0.001410614 0.001478285 0.000661828 -0.001306860 -0.001582646 -0.001064923 0.000040472 0.000113302 0.000324243 0.000218893 0.000141107 -0.000131257 0.000257348 0.000335377 0.000065178 -0.000498454 -0.000011802 0.000172789 -0.000177698 -0.000004322 0.000141036 -0.000277952 -0.000088967 0.000009891 0.000110952 -0.000041792 -0.000038129 0.000526389 0.000084290 -0.000035503 -0.000038469 -0.000287818 -0.000069573 0.000320440 -0.000379951 -0.000166605 0.000083225 0.000215694 0.000005131 -0.000033217 -0.000092236 -0.000012233 0.000045379 -0.000259196 0.000142510 -0.000044371 0.000089746 -0.000086445 -0.000069086 0.000116645 0.000114819 0.000026976 0.000162641 -0.000070788 0.000786471 0.000678660 0.001409651 -0.000670176 -0.000512327 -0.000197472 -0.000681869 -0.000197301 -0.001701587 0.000100939 0.000387396 0.000267264 -0.000131488 -0.000063662 0.000163968 0.000321082 -0.000189073 0.000183165 0.001394268 -0.000553999 0.000297120 -0.000321402 -0.000040736 -0.000438832 -0.001831726 0.000827930 -0.000269119 0.000248852 -0.000115267 0.000386098 0.000089691 -0.000267576 -0.000183423 0.000100777 0.000057595 0.000121198 0.001831726 0.000542071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.068552362728 -617.068552854320 -0.000000491592 -617.068552859660 -0.000000005340 -617.068552860843 -0.000000001183 -617.068552861019 -0.000000000177 -617.068552861032 -0.000000000013 -617.068552861 6 6.113615554259e+02 -3.029454308521e+03 1.013305097829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355901622. IVT= 430483 IEndB= 430483 NGot= 5502926848 MDV= 5155717086 LenX= 5155717086 LenY= 5155664204 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) PT8013.500S 2024-05-14T22:01:21.000 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 -0.706109 -0.103705 0.117298 0.114905 0.127951 -0.199295 -0.200129 -0.200682 0.117205 -0.205718 0.168032 0.170336 0.116744 0.119967 -0.532807 0.157794 0.160714 0.152485 -0.711966 0.447899 -0.154392 0.076041 0.068731 0.073103 -0.719066 0.421265 -0.202396 0.089244 0.105498 0.131052 -1.00000 -10.17051 -10.16435 -10.16179 -10.16057 -10.16038 -10.15826 -10.15815 -10.14918 -0.94280 -0.93176 -0.86941 -0.82530 -0.74878 -0.71226 -0.67582 -0.61667 -0.61229 -0.58257 -0.57566 -0.54017 -0.47069 -0.44457 -0.43919 -0.43440 -0.42221 -0.39796 -0.38751 -0.38106 -0.37972 -0.37596 -0.36589 -0.35763 -0.35657 -0.35203 -0.32714 -0.31752 -0.31596 -0.30354 -0.27695 -0.26563 -0.22244 -0.20932 -0.20456 -0.19589 -0.16383 -0.16228 0.02553 0.02881 0.12301 0.12669 0.14188 0.15918 0.16368 0.16994 0.18096 0.18940 0.19849 0.20652 0.20796 0.21111 0.21936 0.22275 0.23223 0.24661 0.25042 0.25765 0.27673 0.29064 0.29947 0.34672 0.35996 0.36924 0.37217 0.38432 0.41070 0.51037 0.53081 0.54003 0.54213 0.55616 0.57420 0.58420 0.58873 0.59200 0.60349 0.61634 0.62187 0.62331 0.63095 0.64054 0.64455 0.66244 0.67931 0.71033 0.71689 0.73309 0.74752 0.74845 0.76376 0.77362 0.80387 0.81792 0.84411 0.85158 0.86852 0.87805 0.89030 0.89619 0.90034 0.91048 0.91486 0.91644 0.92951 0.93627 0.94961 0.95491 0.96627 0.98407 1.00575 1.02167 1.03217 1.03366 1.04480 1.06407 1.08285 1.09239 1.12084 1.14636 1.15511 1.16438 1.20388 1.21491 1.24421 1.26985 1.28004 1.29810 1.33709 1.38960 1.41160 1.42543 1.44108 1.44958 1.48535 1.49036 1.49781 1.51545 1.52782 1.54704 1.55518 1.56846 1.58720 1.61293 1.68511 1.72855 1.73880 1.75646 1.81057 1.82440 1.82591 1.84494 1.85975 1.87357 1.88564 1.91693 1.92168 1.94096 1.96425 2.01244 2.03143 2.05670 2.07940 2.12228 2.12540 2.14156 2.15886 2.17030 2.17759 2.18237 2.21065 2.21487 2.22377 2.24324 2.25469 2.29767 2.31706 2.34261 2.34780 2.37623 2.38760 2.42635 2.43362 2.45173 2.46599 2.51656 2.52939 2.54003 2.63341 2.64511 2.65514 2.68838 2.71390 2.79229 2.82850 2.84710 2.87800 2.90596 2.94517 2.95687 2.99233 3.12689 3.43610 3.90610 3.98166 4.11909 4.14595 4.16753 4.18252 4.25238 4.29306 4.31394 4.35518 4.37272 4.48952 4.74647 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 -0.705560 -0.102336 0.116424 0.114293 0.126233 -0.199353 -0.200177 -0.200952 0.116747 -0.206378 0.169776 0.170651 0.116564 0.119474 -0.532905 0.157611 0.160550 0.152238 -0.710477 0.448178 -0.153582 0.075632 0.068928 0.072687 -0.717403 0.420382 -0.201979 0.088304 0.104618 0.131814 -1.00000 1.25142635e+00 4.72155685e+00 1.07342441e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1808 12.0010 2.7284 12.7116 -85.2724 -128.0950 -90.2964 -12.7089 0.8618 -5.2377 15.9489 -26.8738 10.9249 -12.7089 0.8618 -5.2377 18.4020 201.8751 22.5060 53.7874 18.7322 5.6922 0.9817 -1.2705 27.6794 -0.8334 -670.3997 -5469.8947 -342.6164 52.0562 85.6460 -168.1221 -117.5237 95.7032 -43.9414 -921.5364 -174.3143 -863.1065 -22.4972 5.7903 19.1900 0 -617.0685529 7.862E-9 6.392E-6 11.8576042,-19.979984,8.1223798,-9.4487345,0.6407202,-3.8941297 C01 [X(C10H17O3)] 1.1373646 4.6748437 0.9000817 0.000008291 0.000003809 0.000003197 0.000000590 -0.000007015 0.000001660 -0.000003250 -0.000004198 0.000007057 0.000003979 -0.000004795 0.000010357 0.000004911 0.000000843 0.000004139 0.000007612 -0.000006662 0.000005963 0.000001890 0.000002552 -0.000001080 0.000006152 -0.000000504 0.000005627 0.000006640 -0.000005029 0.000011680 0.000003108 -0.000000528 -0.000003651 0.000001296 0.000003120 -0.000005050 0.000010332 0.000003770 -0.000000471 0.000010540 -0.000003723 0.000007947 0.000004853 0.000005903 -0.000008094 0.000009139 0.000003328 -0.000002920 0.000012440 0.000005059 -0.000006401 0.000005786 0.000002405 -0.000004098 0.000012892 0.000000961 0.000000670 -0.000011187 0.000011757 -0.000006763 -0.000007211 -0.000007806 0.000005364 -0.000007521 0.000001340 -0.000002673 -0.000009274 -0.000000116 -0.000003101 -0.000013847 0.000002895 -0.000007835 -0.000013324 -0.000000856 -0.000001318 -0.000009282 0.000008033 -0.000000734 -0.000000741 -0.000005948 -0.000013350 -0.000007257 -0.000001198 0.000000919 -0.000014343 -0.000004191 0.000000695 -0.000007755 -0.000000621 0.000000071 -0.000005459 -0.000002585 0.000002193 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:.8106,-1.3018,-1.2765;1.4961,-.3587,-.4904;1.7083,-.7576,.52;2.4763,-.1707,-.9543;.7719,.973,-.326;1.4752,2.181,-.294;-.6224,1.0106,-.1697;.8121,3.397,-.1037;2.5563,2.1772,-.4265;-1.2793,2.2259,.0179;-1.1768,.0735,-.1929;-.5774,3.4407,.0575;1.3821,4.3245,-.09;-2.362,2.2354,.1355;-1.3031,4.7474,.2856;-2.2247,4.8032,-.3059;-1.592,4.8654,1.3389;-.6784,5.6068,.0192;-1.1658,-2.1424,.1427;.017,-1.6554,-.7161;-.8117,-2.1053,1.4824;-.584,-1.0761,1.8376;-1.6166,-2.4816,2.1531;.0877,-2.7132,1.7323;-.8146,-4.6416,-.474;-1.0461,-3.6748,-.2494;.5928,-4.7053,-.4419;.9929,-4.8869,.5757;.9383,-5.5378,-1.0743;1.0593,-3.7796,-.8108; Gaussian 09 GINC-KIMIK2183 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:.8106,-1.3018,-1.2765;1.4961,-.3587,-.4904;1.7083,-.7576,.52;2.4763,-.1707,-.9543;.7719,.973,-.326;1.4752,2.181,-.294;-.6224,1.0106,-.1697;.8121,3.397,-.1037;2.5563,2.1772,-.4265;-1.2793,2.2259,.0179;-1.1768,.0735,-.1929;-.5774,3.4407,.0575;1.3821,4.3245,-.09;-2.362,2.2354,.1355;-1.3031,4.7474,.2856;-2.2247,4.8032,-.3059;-1.592,4.8654,1.3389;-.6784,5.6068,.0192;-1.1658,-2.1424,.1427;.0169,-1.6554,-.7161;-.8117,-2.1054,1.4824;-.584,-1.0761,1.8376;-1.6166,-2.4816,2.1531;.0877,-2.7132,1.7323;-.8146,-4.6416,-.474;-1.0461,-3.6748,-.2494;.5928,-4.7053,-.4419;.9929,-4.8869,.5757;.9383,-5.5378,-1.0743;1.0593,-3.7796,-.8108; 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-65857.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 1.4062 1.0339 1.1068 1.1007 1.5248 1.3983 1.4035 1.3981 1.0892 1.3942 1.089 1.3995 1.0887 1.4035 1.0891 1.512 1.0965 1.0985 1.0954 1.5407 1.3862 1.5863 1.1124 1.1132 1.114 1.0192 1.4092 1.1084 1.101 1.1003 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 30 107.4909 111.234 108.2468 114.4874 105.997 107.8999 108.6142 121.2057 120.4801 118.2963 121.0614 119.5671 119.3699 120.4239 118.7021 120.8732 120.9132 119.6257 119.4585 121.5118 119.3706 119.1176 117.7921 121.3909 120.812 111.4702 111.3246 111.5674 106.9062 107.9529 107.39 109.5249 96.2958 104.2047 112.6831 112.868 114.1116 105.5662 105.5398 105.3161 105.3566 112.8775 109.5426 112.1942 106.8709 107.0112 108.0927 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 -2 178.4084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7771 180.6748 176.4917 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 49.3004 165.3671 -73.336 -30.9891 -138.6936 -143.1271 38.4384 92.4479 -85.9866 -22.0323 159.5332 -178.0987 2.3487 0.369 -179.1835 178.2055 -1.4831 -0.2738 -179.9624 -0.1478 -179.5582 179.4055 -0.0048 -0.0434 179.8898 179.6383 -0.4285 -0.1705 179.0277 179.2409 -1.561 0.2656 -178.9375 -179.6678 1.1292 137.242 -103.4833 16.4703 -43.5839 75.6907 -164.3556 62.5755 -177.9566 -57.7683 164.6851 -75.847 44.3413 40.1116 -70.9182 85.6169 -155.4346 -35.3868 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. 0.00006 0.00038 0.00140 0.00241 0.00390 0.01014 0.01301 0.01610 0.01642 0.01782 0.01993 0.02079 0.02138 0.02479 0.02584 0.02635 0.02715 0.02856 0.03045 0.03461 0.04305 0.05809 0.05936 0.06113 0.06351 0.06830 0.06864 0.06961 0.08071 0.09155 0.09542 0.10780 0.11089 0.11890 0.12075 0.12355 0.12515 0.12834 0.13157 0.13518 0.13556 0.14862 0.14914 0.17408 0.18211 0.18330 0.18447 0.18939 0.19189 0.19341 0.19439 0.19731 0.20025 0.22822 0.24664 0.27676 0.28546 0.28792 0.29423 0.29578 0.30216 0.30434 0.31544 0.31967 0.32194 0.33051 0.33193 0.33746 0.33895 0.34524 0.35057 0.35229 0.35470 0.35627 0.35933 0.38781 0.41256 0.41544 0.41755 0.42895 0.46727 0.46822 0.48125 0.50799 Angle between quadratic step and forces= 83.48 degrees. 1 2 3 0.00139785 0.00000269 0.00000000 0.00000259 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 2.65725 1.95373 2.09155 2.07998 2.88141 2.64236 2.65224 2.64196 2.05827 2.63464 2.05800 2.64475 2.05735 2.65220 2.05809 2.85731 2.07207 2.07592 2.07007 2.91142 2.61947 2.99768 2.10207 2.10359 2.10508 1.92592 2.66302 2.09457 2.08067 2.07928 1.87607 1.94140 1.88926 1.99818 1.85000 1.88321 1.89568 2.11544 2.10277 2.06466 2.11292 2.08684 2.08340 2.10179 2.07174 2.10964 2.11033 2.08786 2.08494 2.12078 2.08341 2.07899 2.05586 2.11867 2.10857 1.94552 1.94298 1.94722 1.86587 1.88413 1.87431 1.91157 1.68068 1.81871 1.96669 1.96992 1.99162 1.84248 1.84202 1.83811 1.83882 1.97008 1.91188 1.95816 1.86525 1.86770 1.88657 3.11381 2.99808 3.15337 3.08036 0.86045 2.88620 -1.27995 -0.54086 -2.42066 -2.49804 0.67088 1.61352 -1.50075 -0.38454 2.78438 -3.10841 0.04099 0.00644 -3.12734 3.11027 -0.02589 -0.00478 -3.14094 -0.00258 -3.13388 3.13122 -0.00008 -0.00076 3.13967 3.13528 -0.00748 -0.00298 3.12462 3.12834 -0.02724 0.00464 -3.12305 -3.13579 0.01971 2.39533 -1.80612 0.28746 -0.76068 1.32105 -2.86855 1.09215 -3.10593 -1.00825 2.87430 -1.32378 0.77390 0.70008 -1.23776 1.49430 -2.71285 -0.61762 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00008 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00004 0.00000 -0.00004 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00025 0.00001 0.00032 0.00000 -0.00001 -0.00001 -0.00008 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00009 -0.00009 -0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00010 -0.00026 -0.00033 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00007 -0.00002 0.00002 -0.00003 -0.00001 0.00005 -0.00002 0.00001 0.00017 0.00006 0.00009 0.00004 0.00005 0.00004 -0.00052 -0.00035 0.00023 0.00026 0.00023 0.00026 0.00024 0.00027 0.00002 -0.00004 -0.00001 -0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00002 0.00003 0.00002 0.00003 0.00006 0.00025 0.00007 0.00026 -0.00005 -0.00025 -0.00006 -0.00025 -0.00473 -0.00479 -0.00467 -0.00454 -0.00460 -0.00447 0.00040 0.00040 0.00042 -0.00005 -0.00004 -0.00003 0.00007 0.00041 0.00073 0.00072 0.00069 -0.00001 0.00008 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00004 0.00000 -0.00004 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00025 0.00001 0.00032 0.00000 -0.00001 -0.00001 -0.00008 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00009 -0.00009 -0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00010 -0.00026 -0.00033 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00007 -0.00002 0.00002 -0.00003 -0.00001 0.00005 -0.00002 0.00001 0.00017 0.00006 0.00009 0.00004 0.00005 0.00004 -0.00052 -0.00035 0.00023 0.00026 0.00023 0.00026 0.00024 0.00027 0.00002 -0.00004 -0.00001 -0.00006 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00002 0.00003 0.00002 0.00003 0.00006 0.00025 0.00007 0.00026 -0.00005 -0.00025 -0.00006 -0.00025 -0.00473 -0.00479 -0.00467 -0.00454 -0.00460 -0.00447 0.00040 0.00040 0.00042 -0.00005 -0.00004 -0.00003 0.00007 0.00041 0.00073 0.00072 0.00069 2.65724 1.95382 2.09156 2.07999 2.88142 2.64232 2.65228 2.64199 2.05827 2.63461 2.05800 2.64471 2.05735 2.65224 2.05809 2.85731 2.07210 2.07590 2.07006 2.91117 2.61949 2.99800 2.10207 2.10359 2.10507 1.92584 2.66303 2.09457 2.08067 2.07927 1.87610 1.94141 1.88927 1.99818 1.84999 1.88320 1.89567 2.11545 2.10276 2.06466 2.11292 2.08685 2.08339 2.10179 2.07173 2.10965 2.11034 2.08785 2.08495 2.12078 2.08342 2.07898 2.05586 2.11876 2.10848 1.94552 1.94298 1.94722 1.86582 1.88408 1.87441 1.91131 1.68035 1.81874 1.96668 1.96992 1.99162 1.84248 1.84201 1.83813 1.83889 1.97006 1.91190 1.95813 1.86524 1.86775 1.88655 3.11382 2.99825 3.15343 3.08045 0.86049 2.88625 -1.27991 -0.54138 -2.42100 -2.49780 0.67114 1.61375 -1.50049 -0.38429 2.78465 -3.10839 0.04096 0.00643 -3.12740 3.11026 -0.02590 -0.00477 -3.14093 -0.00261 -3.13392 3.13124 -0.00007 -0.00074 3.13970 3.13530 -0.00744 -0.00292 3.12487 3.12842 -0.02698 0.00458 -3.12329 -3.13586 0.01945 2.39059 -1.81092 0.28279 -0.76522 1.31646 -2.87302 1.09255 -3.10552 -1.00783 2.87425 -1.32382 0.77387 0.70014 -1.23735 1.49503 -2.71213 -0.61692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.007806 0.001398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.129544e-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 -0.0258862429 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.406158 0.000000 2.080778 1.106802 0.000000 2.039117 1.100679 1.762942 0.000000 2.465692 1.524776 2.141811 2.146587 0.000000 3.679296 2.547431 3.058155 2.639799 1.398276 0.000000 2.936932 2.542788 3.005698 3.407781 1.403503 2.405318 0.000000 4.842969 3.837054 4.295671 4.027571 2.434548 1.398063 2.785194 0.000000 3.984134 2.749366 3.198084 2.407731 2.155117 1.089191 3.395775 2.152808 0.000000 4.299754 3.826413 4.251958 4.559968 2.428039 2.772498 1.394194 2.400039 3.861594 0.000000 2.648611 2.723844 3.085847 3.739564 2.150340 3.388981 1.089045 3.874218 4.291404 2.165188 0.000000 5.118315 4.362915 4.802469 4.836394 2.838516 2.433867 2.441107 1.399541 3.413388 1.403484 3.429278 0.000000 5.778364 4.701683 5.128919 4.706433 3.414779 2.155152 3.873813 1.088705 2.470436 3.390959 4.962817 2.154686 0.000000 4.956845 4.691001 5.066813 5.512308 3.409911 3.861560 2.149261 3.388434 4.950658 1.089093 2.487231 2.154869 4.293419 0.000000 6.595505 5.874542 6.279199 6.325252 4.350393 3.826437 3.825502 2.539569 4.691360 2.535737 4.700045 1.512023 2.744190 2.730183 0.000000 6.886674 6.365847 6.860986 6.874552 4.863198 4.534948 4.119476 3.352707 5.456121 2.764243 4.845768 2.168447 3.644866 2.609126 1.096491 0.000000 7.116629 6.338245 6.571122 6.868121 4.848724 4.390875 4.251496 3.164926 5.248960 2.968066 5.047864 2.168185 3.343576 2.992985 1.098528 1.763412 0.000000 7.185056 6.369916 6.815615 6.654249 4.867750 4.058603 4.600478 2.668317 4.735466 3.433887 5.559811 2.168849 2.429384 3.770263 1.095434 1.772775 1.768064 0.000000 2.574247 3.266134 3.212550 4.284396 3.698581 5.085036 3.214642 5.887077 5.730324 4.371563 2.241133 5.614607 6.954581 4.538217 6.892608 7.040149 7.121852 7.765500 0.000000 1.033872 1.979913 2.279210 2.882643 2.762325 4.125891 2.795497 5.151140 4.606606 4.157376 2.165121 5.188615 6.165603 4.639243 6.613760 6.848875 7.023677 7.332408 1.540657 0.000000 3.299855 3.502620 3.015499 4.526782 3.905620 5.172893 3.531868 5.952190 5.773013 4.596012 2.772532 5.730924 6.973385 4.801978 6.973783 7.274793 7.015698 7.850880 1.386166 2.392194 0.000000 3.419554 3.203226 2.663087 4.240281 3.273835 4.403761 2.895668 5.072147 5.056840 3.833841 2.407431 4.854911 6.061987 4.126041 6.069517 6.469396 6.046969 6.926560 2.085198 2.686662 1.112367 0.000000 4.364061 4.602481 4.085816 5.634534 4.876897 6.106344 4.310301 6.749035 6.765453 5.180104 3.496453 6.367440 7.768271 5.184177 7.472854 7.712621 7.391946 8.417598 2.088036 3.403430 1.113174 1.772312 0.000000 3.401141 3.530926 2.814351 4.403196 4.276964 5.475834 4.241262 6.421098 5.888162 5.403971 3.615344 6.412289 7.384129 5.747938 7.725776 8.123909 7.772410 8.529032 2.103323 2.668122 1.113961 1.772629 1.770638 0.000000 3.799893 4.866398 4.736892 5.572220 5.836228 7.198839 5.663574 8.209861 7.606583 6.900745 4.737261 8.103151 9.239191 7.075157 9.432277 9.550938 9.709382 10.261150 2.597983 3.109216 3.203045 4.255425 3.494270 3.065981 0.000000 3.183317 4.185339 4.085214 5.018321 4.991261 6.375735 4.705168 7.313332 6.874190 5.911383 3.750970 7.137489 8.361233 6.067088 8.443071 8.559731 8.703719 9.292796 1.586302 2.329376 2.348821 3.364817 2.742414 2.477342 1.019154 0.000000 3.511131 4.439714 4.213591 4.936942 5.682304 6.944241 5.849998 8.112367 7.157111 7.194350 5.102000 8.244771 9.071071 7.565542 9.668394 9.918140 9.977104 10.400445 3.162795 3.115914 3.526404 4.444332 4.069451 2.991828 1.409208 1.945566 0.000000 4.039409 4.679082 4.191190 5.175358 5.932931 7.137533 6.159931 8.313676 7.304070 7.487729 5.468381 8.490142 9.243584 7.885123 9.908329 10.248324 10.117804 10.640523 3.518489 3.614386 3.437385 4.312853 3.883664 2.623367 2.104493 2.511463 1.108401 0.000000 4.242779 5.241664 5.097601 5.584489 6.555774 7.776755 6.792321 8.988292 7.909405 8.147789 6.061102 9.175607 9.921237 8.530986 10.614092 10.841226 10.975055 11.314272 4.175799 4.006292 4.623953 5.541034 5.126770 4.071745 2.058205 2.844160 1.101042 1.774599 0.000000 2.533444 3.463482 3.365236 3.879811 4.785881 5.997431 5.117140 7.215606 6.153993 6.497878 4.497576 7.454215 8.142476 6.984317 8.915887 9.203521 9.294403 9.581948 2.922483 2.368079 3.400385 4.125914 4.198792 2.923822 2.089974 2.181556 1.100308 1.775621 1.781977 0.000000 1.7494599 0.2938012 0.2656125 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= 4.16D-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 -617.068552861035 -617.068552861 1 6.113615551313e+02 -3.029454308382e+03 1.013305097985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355901622. IVT= 430483 IEndB= 430483 NGot= 5502926848 MDV= 5155717086 LenX= 5155717086 LenY= 5155664204 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= 5.5607, EpsInf= 1.9260) 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= 5502926315 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=359404254. 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 5.66D+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= 2.18D+01 8.77D-01. 90 vectors produced by pass 2 Test12= 9.76D-15 1.08D-09 XBig12= 1.34D-01 4.53D-02. 90 vectors produced by pass 3 Test12= 9.76D-15 1.08D-09 XBig12= 3.50D-04 1.73D-03. 90 vectors produced by pass 4 Test12= 9.76D-15 1.08D-09 XBig12= 3.64D-07 5.77D-05. 55 vectors produced by pass 5 Test12= 9.76D-15 1.08D-09 XBig12= 2.82D-10 1.31D-06. 4 vectors produced by pass 6 Test12= 9.76D-15 1.08D-09 XBig12= 1.92D-13 4.52D-08. 2 vectors produced by pass 7 Test12= 9.76D-15 1.08D-09 XBig12= 1.83D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 511 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.629 -8.920 192.951 -12.676 8.330 93.094 198.970 -3.595 213.709 -11.497 11.358 113.882 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1532.500S 2024-05-14T22:02:27.000 -10.17051 -10.16435 -10.16179 -10.16057 -10.16038 -10.15826 -10.15815 -10.14918 -0.94280 -0.93176 -0.86941 -0.82530 -0.74878 -0.71226 -0.67582 -0.61667 -0.61229 -0.58257 -0.57566 -0.54017 -0.47069 -0.44457 -0.43919 -0.43440 -0.42221 -0.39796 -0.38751 -0.38106 -0.37972 -0.37596 -0.36589 -0.35763 -0.35657 -0.35203 -0.32714 -0.31752 -0.31596 -0.30354 -0.27695 -0.26563 -0.22244 -0.20932 -0.20456 -0.19589 -0.16383 -0.16228 0.02553 0.02881 0.12301 0.12669 0.14188 0.15918 0.16368 0.16994 0.18096 0.18940 0.19849 0.20652 0.20796 0.21111 0.21936 0.22275 0.23223 0.24661 0.25042 0.25765 0.27673 0.29064 0.29947 0.34672 0.35996 0.36924 0.37217 0.38432 0.41070 0.51037 0.53081 0.54003 0.54213 0.55616 0.57420 0.58420 0.58873 0.59200 0.60349 0.61634 0.62187 0.62331 0.63095 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4.14595 4.16753 4.18252 4.25238 4.29306 4.31394 4.35518 4.37272 4.48952 4.74647 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 -0.705561 -0.102336 0.116424 0.114292 0.126234 -0.199353 -0.200177 -0.200952 0.116747 -0.206378 0.169776 0.170651 0.116564 0.119474 -0.532905 0.157611 0.160550 0.152238 -0.710477 0.448178 -0.153581 0.075632 0.068928 0.072687 -0.717403 0.420382 -0.201980 0.088304 0.104618 0.131814 -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 -0.257383 0.128380 0.126234 -0.082605 -0.030402 -0.084388 -0.086904 0.170651 -0.062507 -0.710477 0.063665 -0.297021 0.122757 -1.00000 1.25142628e+00 4.72155719e+00 1.07342392e+00 1.55629420e+02 -8.92038575e+00 1.92951483e+02 -1.26762547e+01 8.33019071e+00 9.30937562e+01 -8.4698 0.0004 0.0008 0.0013 7.2011 18.8122 22.9069 29.4410 42.4371 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 18.9660 29.3857 42.1961 58.0804 75.3263 85.2056 98.5615 117.7367 136.1683 155.9232 177.1091 193.1436 205.7546 220.3565 302.1068 322.8024 336.3305 358.1126 405.6878 425.5672 488.7158 575.5126 654.3752 712.3602 755.8015 821.9931 845.0386 883.5445 951.4310 1009.0114 1026.5250 1033.6110 1041.9863 1062.7606 1073.0912 1087.7896 1098.4933 1103.9718 1119.2404 1161.9948 1183.3929 1201.9003 1208.4073 1214.3483 1219.4175 1233.6850 1241.3092 1283.7225 1340.0407 1361.7900 1410.6581 1439.6142 1462.9065 1505.1997 1509.9827 1511.5259 1517.7267 1518.4944 1519.1530 1523.0036 1527.7497 1547.5751 1565.3089 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0.01275 1.74946 0.29380 0.26561 667691.1 27.29 42.28 60.71 83.56 108.38 122.59 141.81 169.40 195.92 224.34 254.82 277.89 296.03 317.04 434.66 464.44 483.90 515.24 583.69 612.30 703.15 828.03 941.50 1024.93 1087.43 1182.66 1215.82 1271.22 1368.90 1451.74 1476.94 1487.13 1499.18 1529.07 1543.94 1565.08 1580.48 1588.37 1610.34 1671.85 1702.64 1729.26 1738.63 1747.17 1754.47 1775.00 1785.96 1846.99 1928.02 1959.31 2029.62 2071.28 2104.79 2165.64 2172.53 2174.75 2183.67 2184.77 2185.72 2191.26 2198.09 2226.61 2252.13 2274.77 2340.18 2378.66 2405.94 3631.95 4003.38 4115.99 4133.64 4170.04 4217.56 4223.97 4333.70 4341.19 4362.63 4395.91 4440.11 4480.93 4538.75 4541.69 4558.27 4567.77 0.254310 0.270760 0.271704 0.207418 -616.814243 -616.797793 -616.796849 -616.861135 169.904 55.456 135.301 0.000 0.000 0.000 0.889 2.981 41.554 0.889 2.981 32.132 168.127 49.494 61.615 1 0.593 1.986 6.740 2 0.593 1.984 5.870 3 0.595 1.980 5.153 4 0.596 1.974 4.521 5 0.599 1.965 4.009 6 0.601 1.959 3.767 7 0.604 1.950 3.483 8 0.608 1.935 3.137 9 0.614 1.917 2.857 10 0.620 1.896 2.599 11 0.628 1.871 2.359 12 0.635 1.849 2.197 13 0.640 1.832 2.081 14 0.647 1.810 1.956 15 0.694 1.670 1.405 16 0.708 1.630 1.296 17 0.717 1.603 1.230 18 0.733 1.559 1.130 19 0.771 1.458 0.942 20 0.787 1.415 0.873 21 0.845 1.275 0.687 22 0.932 1.084 0.494 0.393142e-95 -95.405451 -219.679168 0.370543e+22 21.568838 49.664085 0.159347e+08 7.202345 16.584012 0.100000e+01 0.000000 0.000000 0.989982e+08 7.995627 18.410612 0.234891e+07 6.370866 14.669461 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1808 12.0010 2.7284 12.7116 -85.2724 -128.0950 -90.2964 -12.7089 0.8618 -5.2377 15.9489 -26.8738 10.9249 -12.7089 0.8618 -5.2377 18.4020 201.8751 22.5060 53.7874 18.7322 5.6922 0.9817 -1.2705 27.6794 -0.8334 -670.3998 -5469.8949 -342.6164 52.0562 85.6460 -168.1221 -117.5237 95.7032 -43.9414 -921.5364 -174.3143 -863.1064 -22.4972 5.7903 19.1900 0 -617.0685529 2.126E-9 6.392E-6 0.2543101 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