Gaussian 09 GINC-KIMIK2184 EGARCIAP Opt freq EM64L-G09RevD.01 22-Apr-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=methylpropanoate,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:.3318,-1.5791,-.7562;1.2062,-.7867,-.031;1.2932,-1.1059,1.0365;2.2473,-.8488,-.4185;.8176,.6919,-.0142;1.7591,1.7087,-.2001;-.5176,1.0689,.2037;1.3884,3.0578,-.1667;2.8,1.4459,-.3834;-.8867,2.4121,.2382;-1.2605,.2904,.3551;.0592,3.4343,.0539;2.1432,3.8268,-.322;-1.9288,2.6784,.4098;-.3529,4.888,.1072;-1.2367,5.0777,-.5139;-.6115,5.1928,1.1301;.4506,5.5465,-.2394;-1.8908,-2.0162,.4508;-.972,-1.8421,.0142;-2.8193,-2.002,-.6092;-2.62,-2.7826,-1.3653;-3.8259,-2.1829,-.2084;-2.8436,-1.0336,-1.1405;1.2071,-3.9924,-.4606;.8839,-3.038,-.6367;.7028,-4.3323,.8116;-.353,-4.0441,.9367;.7791,-5.4203,.9523;1.2649,-3.859,1.6403; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-77668.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylpropanoate,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=136,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=136/2 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=136,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=136/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 12 1 1 12 12 12 12 1 12 1 12 1 1 12 1 1 1 16 1 12 1 1 1 16 1 12 1 1 1 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 1 0 0 0 0 1 0 1 0 1 1 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.385 1.5371 1.5644 1.1175 1.1127 1.5289 1.3982 1.4044 1.3995 1.0891 1.3934 1.0867 1.399 1.0886 1.4048 1.0892 1.5119 1.0968 1.0982 1.0951 1.0321 1.4093 1.1048 1.0985 1.1048 1.023 1.4102 1.1016 1.0997 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 20 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 22 23 24 23 24 24 27 28 29 30 29 30 30 111.7715 105.7072 95.8228 112.7001 112.1109 113.4894 104.1184 106.5907 107.1917 122.0537 120.194 117.7502 121.2972 119.3714 119.3291 120.9601 118.6361 120.4012 120.9901 119.5934 119.4149 121.3176 119.5392 119.1431 117.6844 121.5518 120.7613 111.4667 111.3354 111.5331 106.8418 107.9362 107.5 105.4634 112.8757 109.1196 112.6453 107.3757 107.1106 107.4443 105.4939 112.4662 109.2097 112.9852 108.1123 106.8388 106.9731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 1 1 1 1 20 26 20 26 19 25 19 25 7 28 7 28 -1 -1 -2 -2 180.5418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6877 174.743 182.6533 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 20 20 20 26 26 26 2 26 2 20 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 20 20 20 26 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 25 25 25 2 2 2 2 2 2 19 19 25 25 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 27 27 27 3 4 5 3 4 5 21 21 27 27 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 22 23 24 28 29 30 45.1036 162.191 -76.1796 -57.9464 59.141 -179.2296 143.311 -106.4915 80.0768 -33.7589 -136.0872 44.4534 99.2647 -80.1948 -11.75 168.7906 -179.2713 1.2845 0.2008 -179.2435 179.2194 -0.2032 -0.2629 -179.6854 -0.0275 -179.565 179.417 -0.1205 0.1544 -179.9441 179.5668 -0.5317 -0.0872 179.3373 179.4511 -1.1244 0.0244 -179.4048 -179.8775 0.6933 132.0672 -108.7347 11.343 -48.5259 70.6722 -169.2501 60.7017 179.9973 -60.7666 45.0131 165.035 -76.0451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4.09D-04 NBF= 229 NBsUse= 229 1.00D-06 EigRej= -1.00D+00 NBFU= 229 Berny optimization. local minimum Step number 117 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00105 0.00290 0.00363 0.00639 0.01062 0.01385 0.01548 0.01578 0.01644 0.02041 0.02081 0.02087 0.02139 0.02188 0.02471 0.02592 0.03008 0.03860 0.04462 0.05045 0.05675 0.06322 0.06365 0.07007 0.07023 0.07189 0.09499 0.10014 0.10331 0.10737 0.10784 0.11327 0.13488 0.14441 0.15368 0.15455 0.15812 0.15965 0.15983 0.16022 0.16059 0.16188 0.16354 0.16627 0.17336 0.19410 0.19538 0.20363 0.22191 0.22872 0.23329 0.23995 0.24595 0.25365 0.28240 0.30703 0.31289 0.31980 0.32391 0.32627 0.33240 0.33572 0.33859 0.34032 0.34092 0.34435 0.34534 0.34828 0.34927 0.35116 0.35794 0.37813 0.38581 0.39481 0.40927 0.42004 0.42678 0.44660 0.45106 0.46720 0.48214 0.49436 0.54194 -6.72015676e-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 2.59636 2.99637 3.00434 2.11271 2.11179 2.89532 2.65038 2.63887 2.63414 2.05994 2.64239 2.05009 2.65356 2.05827 2.64475 2.05826 2.85767 2.07047 2.07657 2.07212 1.92802 2.66608 2.08015 2.07793 2.09170 1.92635 2.66673 2.07874 2.07845 2.09219 1.97634 1.87773 1.58632 1.98391 1.95803 2.00084 1.80590 1.84916 1.84987 2.11440 2.11050 2.05824 2.11537 2.08204 2.08578 2.11048 2.05849 2.11410 2.11106 2.08959 2.08253 2.11694 2.08563 2.08061 2.05428 2.11000 2.11866 1.94554 1.94546 1.94719 1.87098 1.88399 1.86673 1.83390 1.95569 1.90367 1.96984 1.88826 1.87405 1.86872 1.84057 1.95755 1.90375 1.96851 1.88761 1.87384 1.86890 3.26246 3.00592 3.03574 3.15266 1.05418 3.09559 -1.07655 -0.67104 1.37037 -2.80177 -2.89034 -0.98585 1.07608 -0.91096 3.13505 -0.01680 0.93265 -2.21920 -0.97860 2.15274 3.13336 -0.00589 0.00173 -3.13752 -3.13491 0.02276 -0.00325 -3.12876 0.00138 -3.13980 3.14062 -0.00056 0.00172 -3.14038 3.12672 -0.01538 -0.00292 3.11548 3.13827 -0.02652 0.00139 -3.11689 -3.13969 0.02521 2.77291 -1.42038 0.66524 -0.39274 1.69716 -2.50040 0.81802 2.90828 -1.30020 0.77702 2.86770 -1.34133 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00003 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00002 0.00005 0.00006 0.00005 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00022 -0.00022 -0.00022 -0.00023 -0.00023 -0.00023 -0.00004 -0.00003 -0.00004 0.00007 0.00009 0.00009 0.00000 -0.00007 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 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00001 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 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00007 0.00018 0.00011 -0.00004 -0.00006 -0.00005 -0.00007 -0.00005 -0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00028 0.00027 0.00027 0.00028 0.00027 0.00000 -0.00001 0.00000 -0.00006 -0.00006 -0.00006 -0.00001 -0.00006 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00013 0.00000 -0.00006 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00001 0.00003 0.00004 0.00002 0.00005 0.00006 0.00004 -0.00005 -0.00007 0.00018 0.00006 -0.00002 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00005 0.00006 0.00005 0.00003 0.00004 0.00004 -0.00003 -0.00004 -0.00004 0.00002 0.00003 0.00003 2.59634 2.99630 3.00437 2.11272 2.11179 2.89532 2.65038 2.63888 2.63414 2.05994 2.64239 2.05011 2.65356 2.05827 2.64476 2.05826 2.85767 2.07047 2.07657 2.07212 1.92804 2.66608 2.08015 2.07793 2.09170 1.92634 2.66673 2.07874 2.07845 2.09219 1.97647 1.87773 1.58626 1.98393 1.95802 2.00083 1.80590 1.84916 1.84985 2.11440 2.11050 2.05824 2.11537 2.08203 2.08578 2.11047 2.05850 2.11410 2.11106 2.08960 2.08253 2.11694 2.08564 2.08061 2.05428 2.11000 2.11866 1.94554 1.94547 1.94719 1.87098 1.88398 1.86673 1.83390 1.95568 1.90365 1.96985 1.88826 1.87405 1.86873 1.84059 1.95755 1.90375 1.96851 1.88762 1.87383 1.86890 3.26248 3.00594 3.03571 3.15265 1.05421 3.09563 -1.07654 -0.67099 1.37044 -2.80173 -2.89040 -0.98592 1.07626 -0.91089 3.13503 -0.01683 0.93261 -2.21925 -0.97863 2.15269 3.13336 -0.00588 0.00174 -3.13751 -3.13493 0.02277 -0.00328 -3.12877 0.00139 -3.13980 3.14064 -0.00056 0.00175 -3.14036 3.12672 -0.01538 -0.00293 3.11545 3.13826 -0.02654 0.00139 -3.11687 -3.13970 0.02523 2.77296 -1.42032 0.66530 -0.39270 1.69720 -2.50037 0.81798 2.90824 -1.30024 0.77704 2.86773 -1.34130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000459 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.289290e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3739 1.5856 1.5898 1.118 1.1175 1.5321 1.4025 1.3964 1.3939 1.0901 1.3983 1.0849 1.4042 1.0892 1.3995 1.0892 1.5122 1.0956 1.0989 1.0965 1.0203 1.4108 1.1008 1.0996 1.1069 1.0194 1.4112 1.1 1.0999 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 20 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 22 23 24 23 24 24 27 28 29 30 29 30 30 113.2362 107.586 90.8896 113.6695 112.1866 114.6394 103.4703 105.9492 105.9898 121.1463 120.9229 117.9282 121.2017 119.2919 119.5063 120.9214 117.943 121.129 120.955 119.7248 119.3202 121.2917 119.498 119.2103 117.7016 120.8943 121.3904 111.4709 111.4668 111.5658 107.1991 107.9445 106.9558 105.0745 112.0527 109.072 112.8636 108.1895 107.3749 107.0698 105.457 112.1592 109.077 112.7874 108.1522 107.3632 107.08 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 1 1 1 20 26 20 19 25 19 7 28 7 -1 -1 -2 186.9249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.2264 173.9353 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 20 20 20 26 26 26 2 26 2 20 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 20 20 20 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 25 25 2 2 2 2 2 2 19 19 25 25 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 27 27 3 4 5 3 4 5 21 21 27 27 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 22 23 24 28 29 60.3998 177.3642 -61.6819 -38.4478 78.5166 -160.5295 -165.6045 -56.4853 61.6547 -52.1939 179.625 -0.9627 53.4368 -127.1509 -56.0695 123.3428 179.5283 -0.3373 0.0989 -179.7666 -179.617 1.3043 -0.1863 -179.265 0.0792 -179.8973 179.9445 -0.032 0.0986 -179.9305 179.1478 -0.8814 -0.1671 178.5041 179.8095 -1.5192 0.0798 -178.5845 -179.8912 1.4445 158.876 -81.3816 38.1157 -22.5021 97.2402 -143.2624 46.869 166.6323 -74.4958 44.5202 164.3074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0242029822 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylPropanoate 6.077700 1.897506 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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0.000000 3.627117 2.561533 3.109389 2.612796 1.398164 0.000000 2.941899 2.543588 2.949990 3.421895 1.404424 2.399136 0.000000 4.792100 3.851192 4.335092 4.007769 2.438509 1.399479 2.779487 0.000000 3.921912 2.765689 3.286082 2.360542 2.152846 1.089108 3.390198 2.153570 0.000000 4.289888 3.832092 4.214909 4.570173 2.434623 2.772584 1.393394 2.399348 3.861591 0.000000 2.695443 2.719145 2.989204 3.768411 2.148534 3.382019 1.086712 3.866182 4.285850 2.157553 0.000000 5.085699 4.374862 4.806389 4.832735 2.846106 2.435517 2.439282 1.398959 3.414220 1.404848 3.422931 0.000000 5.717733 4.716636 5.186434 4.677669 3.417460 2.156028 3.868041 1.088644 2.470571 3.390460 4.954735 2.153644 0.000000 4.959423 4.693527 5.009477 5.528712 3.415926 3.861725 2.150422 3.388205 4.950747 1.089177 2.480349 2.156439 4.293617 0.000000 6.560272 5.886581 6.284890 6.320402 4.357949 3.829182 3.823845 2.540977 4.693538 2.536186 4.692897 1.511927 2.746001 2.730849 0.000000 6.843324 6.371158 6.858615 6.875295 4.868738 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AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.0781,-1.4549,-1.0836;1.1137,-.7193,-.56;1.5053,-1.1207,.4072;2.0116,-.7216,-1.2254;.7837,.7544,-.3015;1.7391,1.6278,.2385;-.4763,1.2721,-.6085;1.4432,2.971,.4651;2.7312,1.248,.4827;-.7749,2.6189,-.38;-1.2193,.5941,-1.0149;.1755,3.4926,.1605;2.2039,3.6283,.8839;-1.7656,2.998,-.627;-.1548,4.942,.438;-1.0005,5.2839,-.1689;-.4267,5.098,1.4912;.6988,5.5973,.2277;-2.0446,-1.69,.3965;-1.1859,-1.5234,-.1287;-2.692,-2.7431,-.2833;-2.003,-3.5688,-.5182;-3.498,-3.1387,.3515;-3.1566,-2.4197,-1.2345;.5564,-3.9496,-.513;.3951,-2.9895,-.8151;.5454,-3.907,.8975;-.283,-3.2975,1.2877;.4318,-4.9292,1.2872;1.4835,-3.4997,1.3215; 0.000000 1.373932 0.000000 2.090680 1.118000 0.000000 2.072710 1.117513 1.755228 0.000000 2.447519 1.532136 2.130431 2.130628 0.000000 3.742906 2.556832 2.763526 2.781471 1.402522 0.000000 2.823074 2.548802 3.268635 3.247312 1.396430 2.398269 0.000000 4.883610 3.844122 4.092505 4.100672 2.436328 1.393926 2.778998 0.000000 4.098496 2.752043 2.668145 2.704566 2.156696 1.090073 3.388142 2.151288 0.000000 4.221214 3.839667 4.450107 4.431495 2.431458 2.772138 1.398292 2.399511 3.862174 0.000000 2.426178 2.715683 3.519393 3.494853 2.132304 3.375098 1.084863 3.863720 4.275149 2.168083 0.000000 5.102462 4.374897 4.807457 4.801191 2.842782 2.434832 2.438610 1.404203 3.416695 1.399542 3.424696 0.000000 5.850576 4.709085 4.823743 4.838184 3.417871 2.152898 3.868140 1.089191 2.470868 3.389602 4.952815 2.157783 0.000000 4.841101 4.702517 5.360240 5.334875 3.411618 3.861278 2.154383 3.389632 4.951331 1.089184 2.495554 2.152409 4.293864 0.000000 6.579482 5.886891 6.285919 6.287784 4.354756 3.822377 3.829675 2.537553 4.687938 2.539730 4.706199 1.512212 2.736401 2.740086 0.000000 6.885576 6.376611 6.901399 6.801055 4.870064 4.586742 4.069666 3.423875 5.535222 2.682815 4.770515 2.167981 3.757287 2.453682 1.095648 0.000000 7.058638 6.357761 6.601453 6.869667 4.852410 4.278099 4.364443 3.012230 5.080525 3.125422 5.214755 2.170382 3.073849 3.269475 1.098871 1.766346 0.000000 7.199883 6.379054 6.768607 6.615387 4.872513 4.103596 4.559310 2.740106 4.807542 3.378142 5.500496 2.169820 2.563731 3.682437 1.096517 1.772874 1.764274 0.000000 2.598401 3.439772 3.595251 4.474443 3.802834 5.034734 3.499124 5.821810 5.607772 4.558724 2.808929 5.643058 6.824364 4.806559 6.896117 7.074274 7.063471 7.788443 0.000000 1.585609 2.474023 2.773404 3.474093 3.016218 4.315100 2.923852 5.240583 4.837137 4.170269 2.295707 5.205546 6.249529 4.585620 6.571597 6.809970 6.858815 7.374554 1.020266 0.000000 3.158098 4.319271 4.552648 5.205561 4.930900 6.245928 4.597573 7.092995 6.776948 5.695316 3.720370 6.877828 8.119622 5.825579 8.125221 8.204147 8.352477 9.017887 1.410827 1.944245 0.000000 3.019810 4.223173 4.376932 4.972256 5.148067 6.448240 5.076790 7.457281 6.827553 6.309959 4.265052 7.420940 8.453559 6.572038 8.761507 8.916152 9.035242 9.585096 2.090045 2.236734 1.100766 0.000000 4.205165 5.287026 5.395263 6.219700 5.823754 7.082332 5.432145 7.858522 7.619944 6.411023 4.581849 7.583284 8.865029 6.451233 8.745447 8.800541 8.864280 9.692650 2.052645 2.861087 1.099591 1.782263 0.000000 3.378904 4.645631 5.110365 5.440012 5.145025 6.520659 4.604932 7.287324 7.146098 5.638297 3.589449 6.928517 8.354708 5.626308 8.124182 8.070287 8.449674 9.015237 2.104546 2.431014 1.106880 1.778923 1.774492 0.000000 2.603462 3.278365 3.122492 3.611790 4.714220 5.750696 5.323758 7.045354 5.721529 6.703420 4.904120 7.482349 7.879778 7.326297 8.970557 9.370169 9.318912 9.576678 3.563457 3.011597 3.472850 2.587566 4.224148 4.080189 0.000000 1.589828 2.394822 2.493776 2.815067 3.798846 4.922928 4.354707 6.185783 5.009755 5.745650 3.935513 6.558788 7.067811 6.368234 8.048662 8.415105 8.449929 8.655216 3.018054 2.262739 3.142256 2.484859 4.066894 3.621503 1.019383 0.000000 3.186805 3.550850 2.987509 4.099122 4.818978 5.700218 5.489551 6.949726 5.614535 6.779559 5.199123 7.445390 7.715678 7.439349 8.888504 9.380783 9.076691 9.529093 3.445858 3.119567 3.637265 2.934724 4.151829 4.523528 1.411175 1.948675 0.000000 3.024647 3.465817 2.951574 4.267998 4.481184 5.426573 4.951197 6.553583 5.513109 6.166588 4.617647 6.898264 7.369846 6.745179 8.284147 8.733638 8.399128 9.011372 2.545833 2.443065 2.928932 2.508583 3.352314 3.922940 2.091046 2.230799 1.100020 0.000000 4.220954 4.647614 4.053584 5.149015 5.911922 6.767756 6.547907 8.006935 6.640142 7.823674 6.207452 8.500714 8.748393 8.445941 9.925005 10.415340 10.065926 10.583072 4.173534 4.027537 4.123566 3.322371 4.418738 5.053068 2.053217 2.860661 1.099867 1.781461 0.000000 3.455558 3.377489 2.548748 3.805685 4.606616 5.246810 5.507833 6.527181 4.979988 6.740382 5.433500 7.207700 7.177677 7.521556 8.644440 9.248936 8.808918 9.196055 4.071616 3.624141 4.536845 3.942689 5.087938 5.406516 2.104142 2.451550 1.107138 1.778397 1.775038 0.000000 1.4147565 0.3202386 0.2795190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 228 228 MxSgAt= 30 MxSgA2= 30. 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= 4.24D-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 -3.71567500e-01 4.00028085e+00 6.07407563e-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 0.000629050 0.001007969 0.001057712 -0.000961371 -0.001214314 -0.000867884 0.000023006 0.000179757 0.000212480 0.000128474 0.000099790 -0.000081416 0.000140963 0.000050724 0.000024706 -0.000417070 0.000191213 0.000156206 -0.000291066 0.000333665 -0.000052360 -0.000339939 -0.000124949 0.000061371 0.000023582 -0.000114787 -0.000026369 0.000535031 -0.000104858 -0.000032232 0.000135148 -0.000178538 -0.000064730 0.000206977 -0.000340150 -0.000115502 0.000111772 0.000182320 -0.000016446 -0.000118663 0.000009457 0.000012211 -0.000030916 -0.000276603 0.000122512 -0.000048238 0.000115110 -0.000117527 -0.000033033 0.000163880 0.000097876 0.000058894 0.000128139 -0.000083328 -0.001179384 0.000246233 -0.000421682 0.000410613 -0.000051423 -0.000277187 0.001066525 -0.000146137 0.000637653 0.000133192 0.000033648 -0.000057561 -0.000307763 -0.000055830 0.000258648 0.000063553 0.000071777 -0.000176669 -0.000090613 -0.000548915 0.001125458 -0.000053134 -0.000199595 -0.000391498 0.000112964 0.000780078 -0.001418491 -0.000073339 0.000017411 0.000089843 0.000071007 -0.000360944 0.000019357 0.000093779 0.000105872 0.000324849 0.001418491 0.000415284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.071674488004 -617.071674747851 -0.000000259847 -617.071674748978 -0.000000001126 -617.071674752055 -0.000000003078 -617.071674752095 -0.000000000039 -617.071674752114 -0.000000000019 -617.071674752 6 6.113691091239e+02 -3.031833907571e+03 1.014736329875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355937998. 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) PT41945.400S 2024-04-22T14:54:09.000 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 -0.741753 -0.048774 0.071172 0.071517 0.140409 -0.206471 -0.199085 -0.201600 0.114028 -0.204273 0.146484 0.168476 0.114286 0.114660 -0.533075 0.156342 0.158380 0.151988 -0.701146 0.457234 -0.194263 0.110936 0.117234 0.105562 -0.722898 0.430806 -0.202976 0.127063 0.107302 0.092435 -1.00000 -10.17426 -10.16719 -10.16343 -10.15924 -10.15684 -10.15628 -10.15135 -10.14741 -0.94098 -0.93438 -0.88103 -0.82086 -0.74261 -0.70951 -0.66649 -0.62108 -0.62046 -0.59163 -0.57066 -0.53156 -0.46029 -0.44938 -0.43301 -0.42767 -0.41708 -0.39751 -0.39389 -0.38551 -0.38378 -0.37174 -0.36945 -0.36640 -0.36471 -0.35876 -0.32796 -0.31489 -0.30807 -0.29963 -0.27594 -0.26710 -0.21995 -0.21173 -0.20463 -0.19517 -0.17009 -0.16194 0.02844 0.03482 0.12538 0.13004 0.14726 0.14990 0.16059 0.16835 0.18830 0.19025 0.19465 0.20087 0.20546 0.20623 0.20950 0.21617 0.23147 0.24614 0.25635 0.25907 0.26335 0.27885 0.30625 0.33833 0.34927 0.36576 0.37814 0.38664 0.41852 0.50958 0.53978 0.54404 0.54908 0.56155 0.56762 0.57758 0.58975 0.59218 0.59503 0.60528 0.62288 0.62607 0.63312 0.64580 0.65250 0.67339 0.68288 0.69841 0.70830 0.73095 0.73988 0.75619 0.76900 0.77324 0.79625 0.82209 0.84139 0.85357 0.85937 0.86770 0.88220 0.89225 0.89790 0.90394 0.90590 0.92020 0.92681 0.93440 0.94636 0.96351 0.96780 0.97637 0.98185 1.01125 1.02275 1.03358 1.03617 1.04973 1.08858 1.10311 1.13392 1.13918 1.16752 1.18784 1.19979 1.21171 1.22091 1.24731 1.28663 1.29186 1.31727 1.35134 1.40572 1.42000 1.45653 1.46208 1.48860 1.50328 1.51235 1.51786 1.51848 1.53671 1.53878 1.55300 1.56494 1.57505 1.67749 1.72462 1.76238 1.77739 1.81391 1.82315 1.83455 1.83901 1.84886 1.86606 1.87887 1.91440 1.93434 1.94075 1.95699 2.01400 2.03213 2.06234 2.10487 2.10671 2.12955 2.13917 2.15675 2.16291 2.17737 2.18328 2.19404 2.20492 2.21683 2.23176 2.25867 2.29749 2.32354 2.34506 2.36427 2.37668 2.40070 2.42844 2.43291 2.46320 2.46486 2.46951 2.51765 2.53762 2.63099 2.65045 2.66030 2.66685 2.70169 2.78948 2.82267 2.85736 2.89570 2.91707 2.92662 2.95993 3.01880 3.13634 3.44103 3.91799 3.95471 4.12083 4.14622 4.16120 4.23019 4.25564 4.28727 4.29339 4.34641 4.37341 4.49890 4.75015 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 -0.733812 -0.025883 0.072668 0.071892 0.117149 -0.194578 -0.188557 -0.198829 0.111762 -0.202759 0.129498 0.166179 0.113532 0.114212 -0.532434 0.152983 0.159008 0.152257 -0.712008 0.440905 -0.203796 0.129755 0.110903 0.096823 -0.712718 0.428970 -0.200943 0.132523 0.108972 0.096329 -1.00000 5.60702751e-01 3.42461057e+00 1.01859500e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4252 8.7045 2.5890 9.1925 -87.6544 -112.5752 -88.8533 -0.0800 4.8668 -5.7544 8.7066 -16.2142 7.5077 -0.0800 4.8668 -5.7544 16.8800 95.6275 19.8300 -16.5147 4.3672 1.4027 0.8450 -5.4196 36.9724 -3.3481 -987.1328 -4600.2312 -284.5704 -210.8090 -14.5020 -129.6464 -143.8899 -34.2870 -53.1127 -863.4914 -212.2731 -770.3860 -9.7585 21.1446 -73.4539 0 -617.0716748 4.797E-9 1.121E-5 6.4731324,-12.0548948,5.5817624,-0.0594491,3.6183338,-4.2782263 C01 [X(C10H17O3)] 0.4831953 3.4683841 0.883973 -0.000011995 0.000005153 0.000001723 -0.000005934 -0.000006231 -0.000011881 0.000007118 0.000003243 -0.000016715 -0.000012569 0.000003222 -0.000020897 -0.000002009 0.000005043 -0.000009365 -0.000000007 0.000000942 -0.000019344 -0.000006163 0.000001838 0.000002955 0.000002996 0.000003478 -0.000016722 0.000002734 0.000002475 -0.000030338 -0.000009467 -0.000004235 0.000004919 -0.000015750 -0.000003397 0.000009876 -0.000001895 0.000002395 -0.000003803 0.000004195 0.000003287 -0.000025388 -0.000010437 -0.000002320 0.000016354 -0.000002725 -0.000000139 -0.000000832 -0.000007836 -0.000000854 0.000007311 0.000009223 0.000000729 0.000001429 -0.000005259 0.000000889 -0.000010520 0.000002126 -0.000004074 0.000025666 0.000008527 -0.000001252 0.000006785 -0.000004532 -0.000005622 0.000022949 -0.000000443 -0.000001953 0.000022238 0.000008859 -0.000003008 0.000037756 -0.000009410 -0.000004111 0.000033955 -0.000001793 0.000005203 0.000000709 -0.000004600 -0.000004347 -0.000002770 0.000013962 -0.000001475 -0.000012709 0.000015488 0.000002213 0.000003829 0.000019514 0.000000050 -0.000002969 0.000018079 0.000002860 -0.000014202 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.0781,-1.4549,-1.0836;1.1137,-.7193,-.56;1.5053,-1.1207,.4072;2.0116,-.7216,-1.2254;.7837,.7544,-.3015;1.7391,1.6278,.2385;-.4763,1.2721,-.6085;1.4432,2.971,.4651;2.7312,1.248,.4827;-.7749,2.6189,-.38;-1.2193,.5941,-1.0149;.1755,3.4926,.1605;2.2039,3.6283,.8839;-1.7656,2.998,-.627;-.1548,4.942,.438;-1.0005,5.2839,-.1689;-.4267,5.098,1.4912;.6988,5.5973,.2277;-2.0446,-1.69,.3965;-1.1859,-1.5234,-.1287;-2.692,-2.7431,-.2833;-2.003,-3.5688,-.5182;-3.498,-3.1387,.3515;-3.1566,-2.4197,-1.2345;.5564,-3.9496,-.513;.3951,-2.9895,-.8151;.5454,-3.907,.8975;-.283,-3.2975,1.2877;.4318,-4.9292,1.2872;1.4835,-3.4997,1.3215; Gaussian 09 GINC-KIMIK2184 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10520000000002 AuxInfo=1/0/N:15,8,10,6,7,2,12,5,1;21,19;27,25/E:(2,3)(4,5);;/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.1;;/rA:30nO1CHHC3C3C3C3HC3HC3HHCHHHOHCHHHOHCHHH/rB:s1;s2;s2;s2;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s15;s15;s15;;s19;s19;s21;s21;s21;;s25;s25;s27;s27;s27;/rC:.0781,-1.4549,-1.0836;1.1137,-.7193,-.56;1.5053,-1.1207,.4072;2.0116,-.7216,-1.2254;.7837,.7544,-.3015;1.7391,1.6278,.2385;-.4763,1.2721,-.6085;1.4432,2.971,.4651;2.7312,1.248,.4827;-.7749,2.6189,-.38;-1.2193,.5941,-1.0149;.1755,3.4926,.1605;2.2039,3.6283,.8839;-1.7656,2.998,-.627;-.1548,4.942,.438;-1.0005,5.2839,-.1689;-.4267,5.098,1.4912;.6988,5.5973,.2277;-2.0446,-1.69,.3965;-1.1859,-1.5234,-.1287;-2.692,-2.7431,-.2833;-2.003,-3.5688,-.5182;-3.498,-3.1387,.3515;-3.1566,-2.4197,-1.2345;.5564,-3.9496,-.513;.3951,-2.9895,-.8151;.5454,-3.907,.8975;-.283,-3.2975,1.2877;.4318,-4.9292,1.2872;1.4835,-3.4997,1.3215; 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-77669.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3739 1.5856 1.5898 1.118 1.1175 1.5321 1.4025 1.3964 1.3939 1.0901 1.3983 1.0849 1.4042 1.0892 1.3995 1.0892 1.5122 1.0956 1.0989 1.0965 1.0203 1.4108 1.1008 1.0996 1.1069 1.0194 1.4112 1.1 1.0999 1.1071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 20 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 22 23 24 23 24 24 27 28 29 30 29 30 30 113.2362 107.586 90.8896 113.6695 112.1866 114.6394 103.4703 105.9492 105.9898 121.1463 120.9229 117.9282 121.2017 119.2919 119.5063 120.9214 117.943 121.129 120.955 119.7248 119.3202 121.2917 119.498 119.2103 117.7016 120.8943 121.3904 111.4709 111.4668 111.5658 107.1991 107.9445 106.9558 105.0745 112.0527 109.072 112.8636 108.1895 107.3749 107.0698 105.457 112.1592 109.077 112.7874 108.1522 107.3632 107.08 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 1 1 1 1 20 26 20 26 19 25 19 25 7 28 7 28 -1 -1 -2 -2 186.9249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.2264 173.9353 180.6342 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 20 20 20 26 26 26 2 26 2 20 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 20 20 20 26 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 25 25 25 2 2 2 2 2 2 19 19 25 25 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 27 27 27 3 4 5 3 4 5 21 21 27 27 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 22 23 24 28 29 30 60.3998 177.3642 -61.6819 -38.4478 78.5166 -160.5295 -165.6045 -56.4853 61.6547 -52.1939 179.625 -0.9627 53.4368 -127.1509 -56.0695 123.3428 179.5283 -0.3373 0.0989 -179.7666 -179.617 1.3043 -0.1863 -179.265 0.0792 -179.8973 179.9445 -0.032 0.0986 -179.9305 179.1478 -0.8814 -0.1671 178.5041 179.8095 -1.5192 0.0798 -178.5845 -179.8912 1.4445 158.876 -81.3816 38.1157 -22.5021 97.2402 -143.2624 46.869 166.6323 -74.4958 44.5202 164.3074 -76.8523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00129 0.00272 0.00336 0.00679 0.00807 0.01381 0.01545 0.01619 0.01717 0.01835 0.02060 0.02076 0.02203 0.02424 0.02584 0.02690 0.02722 0.02824 0.03345 0.04479 0.05119 0.05583 0.05946 0.06116 0.06130 0.06585 0.08597 0.09242 0.09428 0.09644 0.10016 0.10309 0.11495 0.11705 0.12187 0.12454 0.13016 0.13076 0.13537 0.13757 0.14333 0.14788 0.14919 0.17905 0.18281 0.18898 0.18995 0.19271 0.19384 0.19502 0.19919 0.20251 0.20452 0.24281 0.25189 0.27265 0.28088 0.29651 0.30546 0.30658 0.31266 0.32435 0.32479 0.32724 0.32830 0.33145 0.33277 0.33737 0.34496 0.34999 0.35359 0.35523 0.36872 0.37394 0.38900 0.40953 0.41344 0.41974 0.43290 0.44509 0.46777 0.47017 0.50650 Angle between quadratic step and forces= 60.08 degrees. 1 2 0.00016734 0.00000001 0.00000001 0.00000000 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 2.59636 2.99637 3.00434 2.11271 2.11179 2.89532 2.65038 2.63887 2.63414 2.05994 2.64239 2.05009 2.65356 2.05827 2.64475 2.05826 2.85767 2.07047 2.07657 2.07212 1.92802 2.66608 2.08015 2.07793 2.09170 1.92635 2.66673 2.07874 2.07845 2.09219 1.97634 1.87773 1.58632 1.98391 1.95803 2.00084 1.80590 1.84916 1.84987 2.11440 2.11050 2.05824 2.11537 2.08204 2.08578 2.11048 2.05849 2.11410 2.11106 2.08959 2.08253 2.11694 2.08563 2.08061 2.05428 2.11000 2.11866 1.94554 1.94546 1.94719 1.87098 1.88399 1.86673 1.83390 1.95569 1.90367 1.96984 1.88826 1.87405 1.86872 1.84057 1.95755 1.90375 1.96851 1.88761 1.87384 1.86890 3.26246 3.00592 3.03574 3.15266 1.05418 3.09559 -1.07655 -0.67104 1.37037 -2.80177 -2.89034 -0.98585 1.07608 -0.91096 3.13505 -0.01680 0.93265 -2.21920 -0.97860 2.15274 3.13336 -0.00589 0.00173 -3.13752 -3.13491 0.02276 -0.00325 -3.12876 0.00138 -3.13980 3.14062 -0.00056 0.00172 -3.14038 3.12672 -0.01538 -0.00292 3.11548 3.13827 -0.02652 0.00139 -3.11689 -3.13969 0.02521 2.77291 -1.42038 0.66524 -0.39274 1.69716 -2.50040 0.81802 2.90828 -1.30020 0.77702 2.86770 -1.34133 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00014 0.00008 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00015 0.00001 -0.00009 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00003 0.00000 0.00006 0.00007 0.00004 -0.00010 -0.00011 0.00019 0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00002 0.00000 0.00000 0.00006 0.00008 0.00007 -0.00001 -0.00014 0.00008 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00015 0.00001 -0.00009 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00002 0.00003 0.00000 0.00006 0.00007 0.00004 -0.00010 -0.00011 0.00019 0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00002 0.00000 0.00000 0.00006 0.00008 0.00007 2.59634 2.99622 3.00442 2.11271 2.11179 2.89533 2.65038 2.63888 2.63414 2.05994 2.64239 2.05011 2.65356 2.05827 2.64476 2.05826 2.85767 2.07047 2.07657 2.07212 1.92806 2.66608 2.08015 2.07792 2.09169 1.92633 2.66672 2.07874 2.07845 2.09219 1.97649 1.87774 1.58623 1.98393 1.95803 2.00083 1.80589 1.84917 1.84985 2.11440 2.11050 2.05824 2.11537 2.08202 2.08579 2.11047 2.05851 2.11409 2.11106 2.08960 2.08253 2.11694 2.08563 2.08061 2.05428 2.11000 2.11866 1.94554 1.94547 1.94719 1.87098 1.88398 1.86673 1.83391 1.95568 1.90365 1.96984 1.88826 1.87406 1.86873 1.84059 1.95755 1.90375 1.96851 1.88762 1.87383 1.86889 3.26245 3.00594 3.03570 3.15267 1.05420 3.09562 -1.07655 -0.67098 1.37044 -2.80172 -2.89044 -0.98596 1.07627 -0.91090 3.13504 -0.01680 0.93262 -2.21923 -0.97862 2.15273 3.13337 -0.00587 0.00173 -3.13751 -3.13493 0.02277 -0.00327 -3.12876 0.00139 -3.13980 3.14063 -0.00056 0.00174 -3.14036 3.12671 -0.01539 -0.00293 3.11547 3.13827 -0.02652 0.00139 -3.11688 -3.13970 0.02521 2.77294 -1.42033 0.66529 -0.39271 1.69720 -2.50037 0.81803 2.90828 -1.30019 0.77709 2.86778 -1.34126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000476 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.790646e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 5 5 6 6 7 7 8 8 10 10 12 15 15 15 19 19 21 21 21 25 25 27 27 27 2 20 26 3 4 5 6 7 8 9 10 11 12 13 12 14 15 16 17 18 20 21 22 23 24 26 27 28 29 30 1.3739 1.5856 1.5898 1.118 1.1175 1.5321 1.4025 1.3964 1.3939 1.0901 1.3983 1.0849 1.4042 1.0892 1.3995 1.0892 1.5122 1.0956 1.0989 1.0965 1.0203 1.4108 1.1008 1.0996 1.1069 1.0194 1.4112 1.1 1.0999 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 20 1 1 1 3 3 4 2 2 6 5 5 8 5 5 10 6 6 12 7 7 12 8 8 10 12 12 12 16 16 17 20 19 19 19 22 22 23 26 25 25 25 28 28 29 1 1 1 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 15 15 15 15 15 15 19 21 21 21 21 21 21 25 27 27 27 27 27 27 20 26 26 3 4 5 4 5 5 6 7 7 8 9 9 10 11 11 12 13 13 12 14 14 10 15 15 16 17 18 17 18 18 21 22 23 24 23 24 24 27 28 29 30 29 30 30 113.2362 107.586 90.8896 113.6695 112.1866 114.6394 103.4703 105.9492 105.9898 121.1463 120.9229 117.9282 121.2017 119.2919 119.5063 120.9214 117.943 121.129 120.955 119.7248 119.3202 121.2917 119.498 119.2103 117.7016 120.8943 121.3904 111.4709 111.4668 111.5658 107.1991 107.9445 106.9558 105.0745 112.0527 109.072 112.8636 108.1895 107.3749 107.0698 105.457 112.1592 109.077 112.7874 108.1522 107.3632 107.08 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 1 1 1 20 26 20 19 25 19 7 28 7 -1 -1 -2 186.9249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.2264 173.9353 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 20 20 20 26 26 26 2 26 2 20 1 1 3 3 4 4 2 2 7 7 2 2 6 6 5 5 9 9 5 5 11 11 6 6 13 13 7 7 14 14 8 8 8 10 10 10 20 20 20 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 19 19 19 25 25 2 2 2 2 2 2 19 19 25 25 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 21 21 21 27 27 3 4 5 3 4 5 21 21 27 27 6 7 6 7 6 7 8 9 8 9 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 16 17 18 16 17 18 22 23 24 28 29 60.3998 177.3642 -61.6819 -38.4478 78.5166 -160.5295 -165.6045 -56.4853 61.6547 -52.1939 179.625 -0.9627 53.4368 -127.1509 -56.0695 123.3428 179.5283 -0.3373 0.0989 -179.7666 -179.617 1.3043 -0.1863 -179.265 0.0792 -179.8973 179.9445 -0.032 0.0986 -179.9305 179.1478 -0.8814 -0.1671 178.5041 179.8095 -1.5192 0.0798 -178.5845 -179.8912 1.4445 158.876 -81.3816 38.1157 -22.5021 97.2402 -143.2624 46.869 166.6323 -74.4958 44.5202 164.3074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 -0.0254030557 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylPropanoate 6.077700 1.897506 0.000000 1.373932 0.000000 2.090680 1.118000 0.000000 2.072710 1.117513 1.755228 0.000000 2.447519 1.532136 2.130431 2.130628 0.000000 3.742906 2.556832 2.763526 2.781471 1.402522 0.000000 2.823074 2.548802 3.268635 3.247312 1.396430 2.398269 0.000000 4.883610 3.844122 4.092505 4.100672 2.436328 1.393926 2.778998 0.000000 4.098496 2.752043 2.668145 2.704566 2.156696 1.090073 3.388142 2.151288 0.000000 4.221214 3.839667 4.450107 4.431495 2.431458 2.772138 1.398292 2.399511 3.862174 0.000000 2.426178 2.715683 3.519393 3.494853 2.132304 3.375098 1.084863 3.863720 4.275149 2.168083 0.000000 5.102462 4.374897 4.807457 4.801191 2.842782 2.434832 2.438610 1.404203 3.416695 1.399542 3.424696 0.000000 5.850576 4.709085 4.823743 4.838184 3.417871 2.152898 3.868140 1.089191 2.470868 3.389602 4.952815 2.157783 0.000000 4.841101 4.702517 5.360240 5.334875 3.411618 3.861278 2.154383 3.389632 4.951331 1.089184 2.495554 2.152409 4.293864 0.000000 6.579482 5.886891 6.285919 6.287784 4.354756 3.822377 3.829675 2.537553 4.687938 2.539730 4.706199 1.512212 2.736401 2.740086 0.000000 6.885576 6.376611 6.901399 6.801055 4.870064 4.586742 4.069666 3.423875 5.535222 2.682815 4.770515 2.167981 3.757287 2.453682 1.095648 0.000000 7.058638 6.357761 6.601453 6.869667 4.852410 4.278099 4.364443 3.012230 5.080525 3.125422 5.214755 2.170382 3.073849 3.269475 1.098871 1.766346 0.000000 7.199883 6.379054 6.768607 6.615387 4.872513 4.103596 4.559310 2.740106 4.807542 3.378142 5.500496 2.169820 2.563731 3.682437 1.096517 1.772874 1.764274 0.000000 2.598401 3.439772 3.595251 4.474443 3.802834 5.034734 3.499124 5.821810 5.607772 4.558724 2.808929 5.643058 6.824364 4.806559 6.896117 7.074274 7.063471 7.788443 0.000000 1.585609 2.474023 2.773404 3.474093 3.016218 4.315100 2.923852 5.240583 4.837137 4.170269 2.295707 5.205546 6.249529 4.585620 6.571597 6.809970 6.858815 7.374554 1.020266 0.000000 3.158098 4.319271 4.552648 5.205561 4.930900 6.245928 4.597573 7.092995 6.776948 5.695316 3.720370 6.877828 8.119622 5.825579 8.125221 8.204147 8.352477 9.017887 1.410827 1.944245 0.000000 3.019810 4.223173 4.376932 4.972256 5.148067 6.448240 5.076790 7.457281 6.827553 6.309959 4.265052 7.420940 8.453559 6.572038 8.761507 8.916152 9.035242 9.585096 2.090045 2.236734 1.100766 0.000000 4.205165 5.287026 5.395263 6.219700 5.823754 7.082332 5.432145 7.858522 7.619944 6.411023 4.581849 7.583284 8.865029 6.451233 8.745447 8.800541 8.864280 9.692650 2.052645 2.861087 1.099591 1.782263 0.000000 3.378904 4.645631 5.110365 5.440012 5.145025 6.520659 4.604932 7.287324 7.146098 5.638297 3.589449 6.928517 8.354708 5.626308 8.124182 8.070287 8.449674 9.015237 2.104546 2.431014 1.106880 1.778923 1.774492 0.000000 2.603462 3.278365 3.122492 3.611790 4.714220 5.750696 5.323758 7.045354 5.721529 6.703420 4.904120 7.482349 7.879778 7.326297 8.970557 9.370169 9.318912 9.576678 3.563457 3.011597 3.472850 2.587566 4.224148 4.080189 0.000000 1.589828 2.394822 2.493776 2.815067 3.798846 4.922928 4.354707 6.185783 5.009755 5.745650 3.935513 6.558788 7.067811 6.368234 8.048662 8.415105 8.449929 8.655216 3.018054 2.262739 3.142256 2.484859 4.066894 3.621503 1.019383 0.000000 3.186805 3.550850 2.987509 4.099122 4.818978 5.700218 5.489551 6.949726 5.614535 6.779559 5.199123 7.445390 7.715678 7.439349 8.888504 9.380783 9.076691 9.529093 3.445858 3.119567 3.637265 2.934724 4.151829 4.523528 1.411175 1.948675 0.000000 3.024647 3.465817 2.951574 4.267998 4.481184 5.426573 4.951197 6.553583 5.513109 6.166588 4.617647 6.898264 7.369846 6.745179 8.284147 8.733638 8.399128 9.011372 2.545833 2.443065 2.928932 2.508583 3.352314 3.922940 2.091046 2.230799 1.100020 0.000000 4.220954 4.647614 4.053584 5.149015 5.911922 6.767756 6.547907 8.006935 6.640142 7.823674 6.207452 8.500714 8.748393 8.445941 9.925005 10.415340 10.065926 10.583072 4.173534 4.027537 4.123566 3.322371 4.418738 5.053068 2.053217 2.860661 1.099867 1.781461 0.000000 3.455558 3.377489 2.548748 3.805685 4.606616 5.246810 5.507833 6.527181 4.979988 6.740382 5.433500 7.207700 7.177677 7.521556 8.644440 9.248936 8.808918 9.196055 4.071616 3.624141 4.536845 3.942689 5.087938 5.406516 2.104142 2.451550 1.107138 1.778397 1.775038 0.000000 1.4147565 0.3202386 0.2795190 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= 4.24D-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 -617.071674752106 -617.071674752 1 6.113691099237e+02 -3.031833910639e+03 1.014736332144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=355937998. 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= 6.0777, EpsInf= 1.8975) 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=359480439. 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= 1.43D+02 4.77D+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= 2.29D+01 9.55D-01. 90 vectors produced by pass 2 Test12= 9.76D-15 1.08D-09 XBig12= 1.31D-01 5.67D-02. 90 vectors produced by pass 3 Test12= 9.76D-15 1.08D-09 XBig12= 3.71D-04 2.42D-03. 90 vectors produced by pass 4 Test12= 9.76D-15 1.08D-09 XBig12= 4.09D-07 7.61D-05. 59 vectors produced by pass 5 Test12= 9.76D-15 1.08D-09 XBig12= 2.46D-10 1.54D-06. 4 vectors produced by pass 6 Test12= 9.76D-15 1.08D-09 XBig12= 1.84D-13 4.50D-08. 2 vectors produced by pass 7 Test12= 9.76D-15 1.08D-09 XBig12= 2.03D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 515 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.265 -4.476 192.104 17.689 13.556 97.151 194.201 -7.273 211.979 25.266 20.258 122.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1536.700S 2024-04-22T14:55:15.000 -10.17426 -10.16719 -10.16343 -10.15924 -10.15684 -10.15628 -10.15135 -10.14741 -0.94098 -0.93438 -0.88103 -0.82086 -0.74261 -0.70951 -0.66649 -0.62108 -0.62046 -0.59163 -0.57066 -0.53156 -0.46029 -0.44938 -0.43301 -0.42767 -0.41708 -0.39751 -0.39389 -0.38551 -0.38378 -0.37174 -0.36945 -0.36640 -0.36471 -0.35876 -0.32796 -0.31489 -0.30807 -0.29963 -0.27594 -0.26710 -0.21995 -0.21173 -0.20463 -0.19517 -0.17009 -0.16194 0.02844 0.03482 0.12538 0.13004 0.14726 0.14990 0.16059 0.16835 0.18830 0.19025 0.19465 0.20087 0.20546 0.20623 0.20950 0.21617 0.23147 0.24614 0.25635 0.25907 0.26335 0.27885 0.30625 0.33833 0.34927 0.36576 0.37814 0.38664 0.41852 0.50958 0.53978 0.54404 0.54908 0.56155 0.56762 0.57758 0.58975 0.59218 0.59503 0.60528 0.62288 0.62607 0.63312 0.64580 0.65250 0.67339 0.68288 0.69841 0.70830 0.73095 0.73988 0.75619 0.76900 0.77324 0.79625 0.82209 0.84139 0.85357 0.85937 0.86770 0.88220 0.89225 0.89790 0.90394 0.90590 0.92020 0.92681 0.93440 0.94636 0.96351 0.96780 0.97637 0.98185 1.01125 1.02275 1.03358 1.03617 1.04973 1.08858 1.10311 1.13392 1.13918 1.16752 1.18784 1.19979 1.21171 1.22091 1.24731 1.28663 1.29186 1.31727 1.35134 1.40572 1.42000 1.45653 1.46208 1.48860 1.50328 1.51235 1.51786 1.51848 1.53671 1.53878 1.55300 1.56494 1.57505 1.67749 1.72462 1.76238 1.77739 1.81391 1.82315 1.83455 1.83901 1.84886 1.86606 1.87887 1.91440 1.93434 1.94075 1.95699 2.01400 2.03213 2.06234 2.10487 2.10671 2.12955 2.13917 2.15675 2.16291 2.17737 2.18328 2.19404 2.20492 2.21683 2.23176 2.25867 2.29749 2.32354 2.34506 2.36427 2.37668 2.40070 2.42844 2.43291 2.46320 2.46486 2.46951 2.51765 2.53762 2.63099 2.65045 2.66030 2.66685 2.70169 2.78948 2.82267 2.85736 2.89570 2.91707 2.92662 2.95993 3.01880 3.13634 3.44103 3.91799 3.95471 4.12083 4.14622 4.16120 4.23019 4.25564 4.28727 4.29339 4.34641 4.37341 4.49890 4.75015 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 -0.733812 -0.025883 0.072668 0.071892 0.117148 -0.194579 -0.188557 -0.198829 0.111762 -0.202759 0.129498 0.166180 0.113532 0.114212 -0.532434 0.152983 0.159008 0.152257 -0.712008 0.440905 -0.203797 0.129755 0.110903 0.096823 -0.712718 0.428970 -0.200944 0.132523 0.108972 0.096329 -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 -0.733812 0.118677 0.117148 -0.082817 -0.059059 -0.085297 -0.088547 0.166180 -0.068187 -0.271104 0.133685 -0.283748 0.136880 -1.00000 5.60700931e-01 3.42461259e+00 1.01859434e+00 1.57264509e+02 -4.47629386e+00 1.92103614e+02 1.76891050e+01 1.35562611e+01 9.71513807e+01 0.0011 0.0014 0.0014 10.6653 12.0452 13.3632 34.4376 39.2632 46.3447 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 33.9087 37.3158 46.2432 54.5361 90.0121 109.1278 123.3371 128.9600 142.6276 154.3430 160.8112 183.8513 194.7613 219.6024 280.8029 296.9017 340.0545 370.4846 422.1611 423.6347 495.2334 579.2202 654.3867 713.5578 742.7402 812.5232 837.0673 861.2732 954.6180 964.2854 1008.6970 1021.0322 1041.5844 1056.6609 1072.3028 1081.4250 1089.9685 1092.8132 1139.7155 1156.1003 1174.2970 1181.3010 1196.1160 1202.1489 1210.6191 1221.4092 1239.8393 1281.6726 1330.8758 1347.9719 1412.7946 1438.8397 1454.0495 1500.0948 1510.5224 1510.9316 1517.2617 1518.6272 1519.1931 1526.3694 1546.2455 1551.7048 1558.9801 1586.8371 1628.1026 1643.2397 1668.7770 2724.3424 2779.8832 2791.8132 2886.3202 2941.7194 2952.5599 3016.0357 3022.2601 3029.1968 3055.1017 3059.1248 3083.3033 3112.2523 3145.2231 3159.7138 3167.1916 3223.4603 3.8551 3.6902 1.0702 3.9472 4.4932 3.3216 4.1258 3.0531 2.1622 4.0359 1.4403 1.3212 1.5768 3.0607 4.3164 3.2893 5.6979 3.3377 3.1050 5.2295 2.5443 5.8478 6.9344 3.5162 3.9527 1.2974 5.1132 1.2496 1.2549 1.2934 1.1206 1.3951 2.7838 1.7688 1.5079 3.0788 7.3099 1.5006 1.9489 1.7750 1.3540 1.2290 2.2213 1.2843 1.2641 1.5374 2.4014 1.0775 2.2893 1.9777 1.4897 1.2458 2.2023 1.1318 1.1421 1.0503 1.0934 1.0565 1.0868 1.0773 1.0702 1.0632 2.3428 1.0926 5.6434 1.0954 5.6221 1.0765 1.0549 1.0995 1.0626 1.0613 1.0697 1.0729 1.0683 1.0407 1.1041 1.1049 1.0962 1.1022 1.0859 1.0893 1.0934 1.0900 0.0026 0.0030 0.0013 0.0069 0.0214 0.0233 0.0370 0.0299 0.0259 0.0566 0.0219 0.0263 0.0352 0.0870 0.2005 0.1708 0.3882 0.2699 0.3260 0.5530 0.3677 1.1559 1.7495 1.0548 1.2848 0.5047 2.1109 0.5462 0.6738 0.7086 0.6718 0.8569 1.7794 1.1636 1.0216 2.1214 5.1167 1.0559 1.4916 1.3978 1.1001 1.0105 1.8725 1.0935 1.0916 1.3513 2.1749 1.0429 2.3890 2.1172 1.7519 1.5196 2.7434 1.5005 1.5353 1.4127 1.4830 1.4355 1.4779 1.4788 1.5076 1.5083 3.3547 1.6210 8.8136 1.7427 9.2246 4.7074 4.8032 5.0493 5.2155 5.4111 5.4945 5.7503 5.7494 5.6262 6.0717 6.0921 6.1403 6.2904 6.3292 6.4078 6.4624 6.6729 0.8120 0.0838 0.1005 1.0509 3.8538 6.4915 1.1657 13.9475 2.1742 13.1469 2.3731 3.4524 4.9086 11.0288 16.4136 1.3781 50.4494 22.5936 2.1510 28.1074 8.8694 28.8027 0.4984 0.7494 1.2865 53.0161 4.2449 4.6517 0.5519 21.8849 188.1673 21.5214 7.0390 15.9151 16.2521 79.5311 163.2983 19.7033 209.8311 122.3079 0.9565 58.6311 50.0567 1.8797 2.4765 2.5578 1.2377 1.1123 19.1759 0.2491 134.8932 1.1136 33.9424 32.8382 12.0478 5.2297 2.1918 15.5697 31.9734 9.1654 18.4401 6.8665 32.1329 74.0800 13.9000 45.9643 1.2504 1478.2171 1099.2632 336.5906 1813.3985 282.6630 568.6671 30.6241 18.8499 61.1237 54.5272 45.0995 36.6344 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