Gaussian 09 GINC-TEKLA2037 MNAEEM Title Card Required EM64L-G09RevD.01 5-Mar-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 2 2 5 5 17 (6D, 7F) 6-31G(d) 1 1 C*V[C*(HO)] C*V[C*(HO)] RB3LYP 6-31G(d) FOpt # opt freq b3lyp/6-31g(d) geom=connectivity 15.9994 -1 1 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:-.4251,-.3552,0;-.7455,.5498,0; g09 /opt/G09/g09d01/g09/l1.exe "/scratch/Gau-19383.inp" -scrdir="/scratch/" nprocshared=8 chk=input.chk # opt freq b3lyp/6-31g(d) geom=connectivity 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required Berny optimization. R1 1 2 0.96 estimate|D2E/DX2 3.00e-01 1.00e-07 1.00e-06 20 100 10 1 3 3 A1 A2 B1 B2 10 1 3 3 A1 A2 B1 B2 32 17 4.4098100700 2 1.00e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.42608 R1 1.86584 -0.00001 -0.00001 0.00000 -0.00001 1.86583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000005 0.000006 0.000009 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.116882e-11 Optimization completed. -- Stationary point found. 1 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:-.4251,-.3551,0;-.7455,.5498,0; HO(1-) C*V 4 C2V 4 C1 1 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:0,0,.1067;0,0,-.8533; 0.0000000 578.3977106 578.3977106 -18.65955 -0.48735 0.00618 0.16229 0.16229 0.41832 1.21955 1.24092 1.30329 1.30329 1.50789 2.20337 2.20337 2.26684 2.26684 2.89454 3.84910 1-SG. 0.0000 0.0000 -1.2400 1.2400 -7.9485 -7.9485 -6.8616 0.0000 0.0000 0.0000 -0.3623 -0.3623 0.7246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0673 0.0000 0.0000 -0.0673 0.0000 -6.2071 -6.2071 -9.4733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2.0690 -2.6796 -2.6796 0.0000 0.0000 0.0000 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:-.4205,-.368,0;-.7501,.5627,0; HO(1-) C*V 4 C2V 4 C1 1 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:0,0,.1097;0,0,-.8777; 0.0000000 546.7872674 546.7872674 = 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. : IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG) 1 2 8 1 0.008018734 -0.022644206 0.000000000 -0.008018734 0.022644206 0.000000000 0.022644206 0.013869152 7 -75.7207737663 PT42.300S Tue Mar 5 15:40:48 2024 1-SG. Mulliken charges: 1 1 2 O H -1.158084 0.158084 -1.00000 -18.66511 -0.48210 0.00559 0.16079 0.16079 0.41340 1.19129 1.23727 1.30124 1.30124 1.50297 2.20475 2.20475 2.26560 2.26560 2.85074 3.83716 1-SG. Mulliken charges: 1 1 2 O H -1.139395 0.139395 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -1.1726 1.1726 -7.9808 -7.9808 -6.9251 0.0000 0.0000 0.0000 -0.3519 -0.3519 0.7038 0.0000 0.0000 0.0000 0.0000 0.0000 0.1920 0.0000 0.0000 -0.0212 0.0000 0.0000 -0.0212 0.0000 -6.2507 -6.2507 -9.9622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2.0836 -2.7690 -2.7690 0.0000 0.0000 0.0000 (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG) (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG) 0 1-SG -75.7207738 1.331E-9 2.976E-6 -0.1741613,0.4357751,-0.2616138,-0.2469584,0.,0. C*V [C*(H1O1)] -0.1540005 0.434884 0. -0.000001721 0.000004859 0.000000000 0.000001721 -0.000004859 0.000000000 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:-.4205,-.368,0;-.7501,.5627,0; Gaussian 09 GINC-TEKLA2037 MNAEEM Title Card Required EM64L-G09RevD.01 1 C*V[C*(HO)] RB3LYP 6-31G(d) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:-.4205,-.368,0;-.7501,.5627,0; Title Card Required Redundant internal coordinates found in file. Charge = -1 Multiplicity = 1 Berny optimization. R1 1 2 0.9874 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. 0.41891 R1 1.86584 -0.00001 0.00000 -0.00001 -0.00001 1.86583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000005 0.000006 0.000009 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.171360e-11 Optimization completed. -- Stationary point found. 1 6-31G(d) (6D, 7F) 10 1 3 3 A1 A2 B1 B2 10 1 3 3 A1 A2 B1 B2 17 32 17 5 5 4.2876151687 2 2 2 1.00e+00 60 F HO(1-) C*V 4 C2V 4 C1 1 0 0 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:0,0,.1097;0,0,-.8777; 0.0000000 546.7872674 546.7872674 (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG) 1 -75.7207737663 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=870879. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 6.67D-16 1.11D-08 XBig12= 7.22D+00 2.61D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 6.67D-16 1.11D-08 XBig12= 8.64D-01 5.08D-01. 6 vectors produced by pass 2 Test12= 6.67D-16 1.11D-08 XBig12= 1.08D-02 5.08D-02. 6 vectors produced by pass 3 Test12= 6.67D-16 1.11D-08 XBig12= 8.60D-06 1.58D-03. 6 vectors produced by pass 4 Test12= 6.67D-16 1.11D-08 XBig12= 5.50D-09 5.66D-05. 3 vectors produced by pass 5 Test12= 6.67D-16 1.11D-08 XBig12= 5.77D-13 4.22D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 33 with 6 vectors. Isotropic polarizability for W= 0.000000 5.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT24.100S Tue Mar 5 15:40:52 2024 -18.66511 -0.48210 0.00559 0.16079 0.16079 0.41340 1.19129 1.23727 1.30124 1.30124 1.50297 2.20475 2.20475 2.26560 2.26560 2.85074 3.83716 1-SG. Mulliken charges: 1 1 2 O H -1.139395 0.139395 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 -1.00000 3.155 0.000 3.155 0.000 0.000 10.294 3.353 0.000 3.353 0.000 0.000 13.612 -0.0021 -0.0021 -0.0021 33.9174 33.9174 3416.9755 1 SG 3416.9755 1.0671 7.3407 341.3995 0.00 0.00 0.06 0.00 0.00 -1.00 8 1 298.150 1.00000 1 2 8 1 15.99491 1.00783 17.00274 0.00000 3.30063 3.30063 0.0 -0.33895 0.9408 0.0 0.9408 0.33895 1.0 0.0 0.0 1 26.24162 20438.1 4916.26 0.007784 0.010145 0.011089 -0.008512 -75.712989 -75.710629 -75.709685 -75.729285 6.366 4.968 41.253 0.000 0.000 0.000 0.889 2.981 34.437 0.592 1.987 6.817 4.885 0.000 0.000 0.822414e+04 3.915090 9.014829 0.313096e+08 7.495678 17.259436 0.262671e-03 -3.580587 -8.244607 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.275571e+07 6.440234 14.829186 0.113617e+02 1.055444 2.430250 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -1.1726 1.1726 -7.9808 -7.9808 -6.9251 0.0000 0.0000 0.0000 -0.3519 -0.3519 0.7038 0.0000 0.0000 0.0000 0.0000 0.0000 0.1920 0.0000 0.0000 -0.0212 0.0000 0.0000 -0.0212 0.0000 -6.2507 -6.2507 -9.9622 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2.0836 -2.7690 -2.7690 0.0000 0.0000 0.0000 (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG) 0 1-SG -75.7207738 0.0 2.976E-6 0.0077844 0.0101449 C*V [C*(H1O1)] -0.1540005 0.434884 0. -1.0501614 -0.2427994 0. -0.2427994 -0.4504967 0. 0. 0. -1.1361412 0.0501614 0.2427994 0. 0.2427994 -0.5495033 0. 0. 0. 0.1361412 3.9506173|-2.2464284|9.4988332|0.|0.|3.1551153 -0.000001721 0.000004859 0.000000000 0.000001721 -0.000004859 0.000000000 15.9994 AuxInfo=1/0/N:1/CRV:1.1/rA:2nO1H/rB:s1;/rC:-.4205,-.368,0;-.7501,.5627,0;