Gaussian 16 GINC-COMP-3-26 MICNIC Scaling factors ES64L-G16RevC.01 25-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 2 2 1 1 20 (5D, 7F) 6-311++G(2d,2p) 1 1 D*H[C*(H.H)] D*H[C*(H.H)] ROPBE 6-311++G(2d,2p) FOpt # opt freq 6-311++g(2d,2p) geom=connectivity opbe 0.0 0 1 AuxInfo=1/0/N:1;2/rA:2H0H0/rB:;/rC:;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/25089.1.all.q/Gau-156766.inp" -scrdir="/scratch/25089.1.all.q/" nprocshared=4 mem=16GB chk=H2.chk # opt freq 6-311++g(2d,2p) geom=connectivity opbe 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=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=2009/1,2,3 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 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=1212,11=2,25=1,30=1,71=1,74=2009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 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 Scaling factors Add virtual bond connecting atoms H2 and H1 Dist= 1.34D+00. Berny optimization. R1 1 2 0.708 estimate|D2E/DX2 6 0 2 2 0 6 2 2 AG B1G B2G B3G AU B1U B2U B3U 6 0 2 2 0 6 2 2 AG B1G B2G B3G AU B1U B2U B3U 24 20 0.7474254392 1 4.00e+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) 0.36518 R1 1.41236 -0.00001 -0.00001 0.00000 -0.00001 1.41235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000005 0.000007 0.000011 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.974530e-11 Optimization completed. -- Stationary point found. 1 10011000 10011000 0.0 AuxInfo=1/0/N:1;2/rA:2H0H0/rB:;/rC:;; H2 D*H 8 D2H 8 C2 2 10011000 10011000 0.0 AuxInfo=1/0/N:1;2/rA:2H0H0/rB:;/rC:;; 0.0000000 2000.7624903 2000.7624903 -0.38753 0.01252 0.01872 0.14328 0.33230 0.47353 0.47353 0.54472 0.90787 0.92123 0.92123 1.41794 2.18240 2.38702 3.26721 3.26721 3.71371 4.13918 4.13918 5.65274 1-SGG. -0.0000 -0.0000 -0.0000 0.0000 -2.0368 -2.0368 -1.4816 -0.0000 -0.0000 0.0000 -0.1851 -0.1851 0.3701 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -2.1061 -2.1061 -2.7900 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.7020 -0.8312 -0.8312 0.0000 0.0000 -0.0000 10011000 10011000 0.0 AuxInfo=1/0/N:1;2/rA:2H0H0/rB:;/rC:;; H2 D*H 8 D2H 8 C2 2 10011000 10011000 0.0 AuxInfo=1/0/N:1;2/rA:2H0H0/rB:;/rC:;; 0.0000000 1795.4223626 1795.4223626 = 3.60D-02 ExpMax= 3.39D+01 ExpMxC= 3.39D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 2009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 2009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SGG)|Virtual|(SGU)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU) 1 2 1 1 0.000000000 -0.000000000 0.030642748 -0.000000000 0.000000000 -0.030642748 0.030642748 0.017691599 5 -1.17941000006 PT11.500S 2023-07-25T14:45:54.000 1-SGG. Mulliken charges: 1 1 2 H H -0.000000 -0.000000 -0.00000 -0.38043 0.00852 0.01873 0.13556 0.33552 0.46898 0.46898 0.52892 0.89112 0.90913 0.90913 1.40669 2.21744 2.38733 3.29839 3.29839 3.60339 4.08370 4.08370 5.47920 1-SGG. Mulliken charges: 1 1 2 H H 0.000000 0.000000 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -2.0928 -2.0928 -1.4858 -0.0000 -0.0000 0.0000 -0.2023 -0.2023 0.4046 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -2.2162 -2.2162 -3.0077 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.7387 -0.8892 -0.8892 0.0000 0.0000 -0.0000 (SGG)|Virtual|(SGU)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU) (SGG)|Virtual|(SGU)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU) 0 1-SGG -1.17941 4.358E-10 3.111E-6 -0.1504125,-0.1504125,0.300825,0.,0.,0. D*H [C*(H1.H1)] 0. 0. 0. 0.000000000 -0.000000000 -0.000005388 -0.000000000 0.000000000 0.000005388 0.0 AuxInfo=1/0/N:1;2/rA:2H0H0/rB:;/rC:;; Gaussian 16 GINC-COMP-3-26 MICNIC Scaling factors ES64L-G16RevC.01 1 D*H[C*(H.H)] ROPBE 6-311++G(2d,2p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk ROPBE/6-311++G(2d,2p)Freq 10011000 10011000 0.0 AuxInfo=1/0/N:1;2/rA:2H0H0/rB:;/rC:;; Scaling factors Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 1 2 0.7474 calculate|D2E/DX2|analytically 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. 0.36223 R1 1.41236 -0.00001 0.00000 -0.00001 -0.00001 1.41235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000005 0.000007 0.000011 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.007232e-11 Optimization completed. -- Stationary point found. 1 6-311++G(2d,2p) (5D, 7F) 6 0 2 2 0 6 2 2 AG B1G B2G B3G AU B1U B2U B3U 6 0 2 2 0 6 2 2 AG B1G B2G B3G AU B1U B2U B3U 20 24 20 1 1 0.7080328732 2 2 1 4.00e+00 60 F H2 D*H 8 D2H 8 C2 2 10011000 10011000 0.0 AuxInfo=1/0/N:1;2/rA:2H0H0/rB:;/rC:;; 0.0000000 1795.4223626 1795.4223626 (SGG)|Virtual|(SGU)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU) 1 -1.17941000006 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 J ints in memory in symmetry-blocked form, NReq=3464606. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 3.17D-16 1.67D-08 XBig12= 5.45D+00 1.97D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.17D-16 1.67D-08 XBig12= 1.72D-01 2.95D-01. 2 vectors produced by pass 2 Test12= 3.17D-16 1.67D-08 XBig12= 3.89D-04 1.32D-02. 2 vectors produced by pass 3 Test12= 3.17D-16 1.67D-08 XBig12= 3.86D-07 4.09D-04. 2 vectors produced by pass 4 Test12= 3.17D-16 1.67D-08 XBig12= 8.18D-11 8.59D-06. InvSVY: IOpt=1 It= 1 EMax= 6.94D-18 Solved reduced A of dimension 18 with 6 vectors. Isotropic polarizability for W= 0.000000 4.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6.700S 2023-07-25T14:45:56.000 -0.38043 0.00852 0.01873 0.13556 0.33552 0.46898 0.46898 0.52892 0.89112 0.90913 0.90913 1.40669 2.21744 2.38733 3.29839 3.29839 3.60339 4.08370 4.08370 5.47920 1-SGG. Mulliken charges: 1 1 2 H H -0.000000 -0.000000 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 -0.00000 2.859 0.000 2.859 -0.000 0.000 6.846 3.118 -0.000 3.118 -0.000 -0.000 9.401 0.0001 0.0001 0.0002 14.1688 14.1688 4358.2976 1 SGG 4358.2976 1.0078 11.2790 0.0000 -0.00 0.00 0.71 0.00 0.00 -0.71 1 1 298.150 1.00000 1 2 1 1 1.00783 1.00783 2.01565 0.00000 1.00519 1.00519 -0.0 1.0 -0.0 0.0 0.0 1.0 1.0 0.0 -0.0 2 86.16669 26068.4 6270.62 0.009929 0.012289 0.013234 -0.001570 -1.169481 -1.167121 -1.166176 -1.180980 7.712 4.968 31.157 0.000 0.000 0.000 0.889 2.981 28.080 0.592 1.987 3.077 6.230 0.000 0.000 0.527417e+01 0.722154 1.662821 0.194600e+06 5.289142 12.178700 0.271027e-04 -4.566988 -10.515878 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.112480e+06 5.051077 11.630534 0.173008e+01 0.238065 0.548166 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0000 0.0000 -2.0928 -2.0928 -1.4858 -0.0000 -0.0000 0.0000 -0.2023 -0.2023 0.4046 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -2.2162 -2.2162 -3.0077 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.7387 -0.8892 -0.8892 0.0000 0.0000 -0.0000 (SGG)|Virtual|(SGU)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU) 0 1-SGG -1.17941 0.0 3.111E-6 0.0099289 0.0122894 -1.1671206 -1.1661764 -1.18098 -0.1504125,-0.1504125,0.300825,0.,0.,0. D*H [C*(H1.H1)] 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 2.8585892|0.|2.8585892|0.|0.|6.845682 0.000000000 0.000000000 -0.000005388 -0.000000000 -0.000000000 0.000005388 0.0 AuxInfo=1/0/N:1;2/rA:2H0H0/rB:;/rC:;;