Gaussian 16 GINC-COMP-3-23 MICNIC Scaling factors ES64L-G16RevC.01 25-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 2 2 5 5 11 (6D, 7F) 3-21G 1 1 C*V[C*(HF)] C*V[C*(HF)] RM062X 3-21G FOpt # optfreq 3-21g geom=connectivity m062x 18.9984032 0 1 AuxInfo=1/0/N:1/rA:2FH/rB:s1;/rC:;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/24943.1.all.q/Gau-202433.inp" -scrdir="/scratch/24943.1.all.q/" nprocshared=4 mem=16GB chk=HF.chk # opt freq 3-21g geom=connectivity m062x 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=5,11=2,25=1,30=1,71=1,74=-55/1,2,3 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=5,11=2,25=1,30=1,71=1,74=-55/1,2,3 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 F1 Dist= 1.86D+00. Berny optimization. R1 1 2 0.9855 estimate|D2E/DX2 7 0 2 2 A1 A2 B1 B2 7 0 2 2 A1 A2 B1 B2 18 11 4.8326048447 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) 0.51282 R1 1.81908 0.00000 0.00001 0.00000 0.00001 1.81908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000003 0.000003 0.000004 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.438789e-12 Optimization completed. -- Stationary point found. 1 10091000 10011000 18.9984032 AuxInfo=1/0/N:1/rA:2FH/rB:s1;/rC:;; FH C*V 4 C2V 4 C1 1 10091000 10011000 18.9984032 AuxInfo=1/0/N:1/rA:2FH/rB:s1;/rC:;; 0.0000000 543.6951515 543.6951515 -25.07588 -1.27859 -0.55777 -0.44269 -0.44269 0.13697 0.96446 1.95011 1.95011 2.13595 3.27271 1-SG. 0.0000 0.0000 -2.0794 2.0794 -5.2302 -5.2302 -3.2658 0.0000 0.0000 0.0000 -0.6548 -0.6548 1.3096 0.0000 0.0000 0.0000 0.0000 0.0000 -1.6899 0.0000 0.0000 -0.0810 0.0000 0.0000 -0.0810 0.0000 -2.5078 -2.5078 -2.9300 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8359 -1.1721 -1.1721 0.0000 0.0000 0.0000 10091000 10011000 18.9984032 AuxInfo=1/0/N:1/rA:2FH/rB:s1;/rC:;; FH C*V 4 C2V 4 C1 1 10091000 10011000 18.9984032 AuxInfo=1/0/N:1/rA:2FH/rB:s1;/rC:;; 0.0000000 569.8690394 569.8690394 = 1.83D-01 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(PI)|(SG)|(SG) 1 2 9 1 -0.000000000 -0.000000000 -0.020571169 -0.000000000 -0.000000000 0.020571169 0.020571169 0.011876770 6 -99.8261482359 PT13.500S 2023-07-25T14:41:11.000 1-SG. Mulliken charges: 1 1 2 F H -0.407105 0.407105 0.00000 -25.07472 -1.28492 -0.56287 -0.44399 -0.44399 0.14594 0.98046 1.94937 1.94937 2.13166 3.28786 1-SG. Mulliken charges: 1 1 2 F H -0.412786 0.412786 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -2.0697 2.0697 -5.2094 -5.2094 -3.3129 0.0000 0.0000 0.0000 -0.6322 -0.6322 1.2643 0.0000 0.0000 0.0000 0.0000 0.0000 -1.6391 0.0000 0.0000 -0.0978 0.0000 0.0000 -0.0978 0.0000 -2.4843 -2.4843 -2.8624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8281 -1.1349 -1.1349 0.0000 0.0000 0.0000 (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(PI)|(SG)|(SG) (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(PI)|(SG)|(SG) 0 1-SG -99.8261482 1.377E-9 1.699E-6 -0.4699999,-0.4699999,0.9399997,0.,0.,0. C*V [C*(H1F1)] 0. 0. -0.8142925 -0.000000000 -0.000000000 0.000002942 -0.000000000 -0.000000000 -0.000002942 18.9984032 AuxInfo=1/0/N:1/rA:2FH/rB:s1;/rC:;; Gaussian 16 GINC-COMP-3-23 MICNIC Scaling factors ES64L-G16RevC.01 1 C*V[C*(HF)] RM062X 3-21G Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/3-21G Freq 10091000 10011000 18.9984032 AuxInfo=1/0/N:1/rA:2FH/rB:s1;/rC:;; Scaling factors Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 1 2 0.9626 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. 0.51519 R1 1.81908 0.00000 0.00000 0.00001 0.00001 1.81908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000003 0.000003 0.000004 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.399592e-12 Optimization completed. -- Stationary point found. 1 3-21G (6D, 7F) 7 0 2 2 A1 A2 B1 B2 7 0 2 2 A1 A2 B1 B2 11 18 11 5 5 4.9475601882 2 2 2 1.00e+00 60 F FH C*V 4 C2V 4 C1 1 10091000 10011000 18.9984032 AuxInfo=1/0/N:1/rA:2FH/rB:s1;/rC:;; 0.0000000 569.8690394 569.8690394 (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(PI)|(SG)|(SG) 1 -99.8261482359 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=3443898. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.33D-16 1.11D-08 XBig12= 1.46D+00 1.17D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.33D-16 1.11D-08 XBig12= 6.99D-02 1.44D-01. 6 vectors produced by pass 2 Test12= 3.33D-16 1.11D-08 XBig12= 5.00D-04 1.19D-02. 4 vectors produced by pass 3 Test12= 3.33D-16 1.11D-08 XBig12= 4.18D-07 4.25D-04. 2 vectors produced by pass 4 Test12= 3.33D-16 1.11D-08 XBig12= 1.29D-10 7.42D-06. 1 vectors produced by pass 5 Test12= 3.33D-16 1.11D-08 XBig12= 1.13D-15 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 25 with 6 vectors. Isotropic polarizability for W= 0.000000 1.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6.600S 2023-07-25T14:41:14.000 -25.07472 -1.28492 -0.56287 -0.44399 -0.44399 0.14594 0.98046 1.94937 1.94937 2.13166 3.28786 1-SG. Mulliken charges: 1 1 2 F H -0.412786 0.412786 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 0.00000 0.385 0.000 0.385 -0.000 0.000 4.384 0.329 -0.000 0.329 -0.000 -0.000 4.514 -77.6713 -77.6713 0.0013 0.0018 0.0018 3771.5475 1 SG 3771.5475 1.0583 8.8696 8.9567 -0.00 -0.00 -0.05 -0.00 -0.00 1.00 9 1 298.150 1.00000 1 2 9 1 18.99840 1.00783 20.00623 0.00000 3.16694 3.16694 0.0 -0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 27.34940 22558.9 5426.42 0.008592 0.010953 0.011897 -0.007895 -99.817556 -99.815196 -99.814251 -99.834043 6.873 4.968 41.656 0.000 0.000 0.000 0.889 2.981 34.922 0.592 1.987 6.734 5.392 0.000 0.000 0.428101e+04 3.631547 8.361945 0.383432e+08 7.583689 17.462089 0.111650e-03 -3.952142 -9.100144 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.351724e+07 6.546202 15.073186 0.109015e+02 1.037487 2.388902 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -2.0697 2.0697 -5.2094 -5.2094 -3.3129 0.0000 0.0000 0.0000 -0.6322 -0.6322 1.2643 0.0000 0.0000 0.0000 0.0000 0.0000 -1.6391 0.0000 0.0000 -0.0978 0.0000 0.0000 -0.0978 0.0000 -2.4843 -2.4843 -2.8624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8281 -1.1349 -1.1349 0.0000 0.0000 0.0000 (SG)|(SG)|(SG)|(PI)|(PI)|Virtual|(SG)|(SG)|(PI)|(PI)|(SG)|(SG) 0 1-SG -99.8261482 1.217E-10 1.699E-6 0.0085922 0.0109527 -99.8151956 -99.8142514 -99.8340435 -0.4699999,-0.4699999,0.9399997,0.,0.,0. C*V [C*(H1F1)] 0. 0. -0.8142925 -0.4478015 0. 0. 0. -0.4478015 0. 0. 0. -0.0937706 0.4478015 0. 0. 0. 0.4478015 0. 0. 0. 0.0937706 0.3847818|0.|0.3847818|0.|0.|4.3835083 -0.000000000 -0.000000000 0.000002942 -0.000000000 -0.000000000 -0.000002942 18.9984032 AuxInfo=1/0/N:1/rA:2FH/rB:s1;/rC:;;