Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 25-Apr-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 3 3 C*V[C*(GaFXeF)] C*V[C*(GaFXeF)] RMP2-FC Gen FOpt # opt freq MP2/gen pseudo=read 239.0128064 1 1 AuxInfo=1/0/N:2,4,1;3/E:(1,2);/rA:4nXeF2Ga1F/rB:s1;s2;s1;/rC:0,0,-1.2337;0,0,.9544;0,0,2.9632;0,0,-3.1394;/R:/0/N:4,2,3,1/CRV:2.2,3.1 g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2XeGa-1-8431504.kukulcan/Gau-13111.inp" -scrdir="/scratch/cerpa/F2XeGa-1-8431504.kukulcan/" NprocShared=4 Mem=28GB # opt freq MP2/gen pseudo=read 1/18=20,19=15,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=9,16=1,17=8,25=1,30=1,71=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=1/1 9/15=2,16=-3/6 10/5=1/2 6/7=2,8=2,9=2,10=2/1 7/12=2/1,2,3,16 1/18=20,19=15/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=9,16=1,17=8,25=1,30=1,71=1,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 8/6=4,10=1/1 9/15=2,16=-3/6 10/5=1/2 7/12=2/1,2,3,16 1/18=20,19=15/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2/1 99/9=10/99 Def2-TZVP Berny optimization. R1 R2 R3 1 1 2 2 4 3 2.1881 1.9057 2.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 2 1 2 1 1 2 1 2 4 3 4 3 -1 -1 -2 -2 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 Berny optimization. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00230 0.01710 0.01710 0.05649 0.11742 0.23681 -1.20607828e-09 R1 R2 R3 A1 A2 A3 A4 4.15359 3.59980 3.78095 3.14159 3.14159 3.14159 3.14159 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00016 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 -0.00016 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 4.15343 3.59980 3.78096 3.14159 3.14159 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.000081 0.000057 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.312444e-10 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 2 2 4 3 2.198 1.9049 2.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 1 2 1 2 1 4 3 4 -1 -1 -2 -1 -1 -2 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0 180.0 1 (5D, 7F) 1 54 26 F and up 2 2 2 2 20.8815570 20.7834430 5.2533890 5.3611880 -23.08929500 -30.07447500 -0.28822700 -0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 S - F 2 2 2 2 2 2 2 40.0051840 17.8122140 9.3041500 20.8815570 20.7834430 5.2533890 5.3611880 49.99796200 281.01330300 61.53825500 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 2 2 15.7017720 15.2586080 9.2921840 8.5590030 20.8815570 20.7834430 5.2533890 5.3611880 67.43914200 134.87471100 14.66330000 29.35473000 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 2 2 2 2 2 2 2 2 2 2 15.1856000 14.2845000 7.1218890 6.9919630 0.6239460 0.6472840 20.8815570 20.7834430 5.2533890 5.3611880 35.43690800 53.19577200 9.04623200 13.22368100 0.08485300 0.04415500 23.08929500 30.07447500 0.28822700 0.38692400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 9 No pseudopotential on this center. 3 31 No pseudopotential on this center. 4 9 No pseudopotential on this center. 4 4 4 1.00e+00 60 F 0 0 0 0 239.0128064 AuxInfo=1/0/N:2,4,1;3/E:(1,2);/rA:4nXeF2Ga1F/rB:s1;s2;s1;/rC:0,0,-1.2337;0,0,.9544;0,0,2.9632;0,0,-3.1394;/R:/0/N:4,2,3,1/CRV:2.2,3.1 0.000000 2.188072 0.000000 4.196906 2.008834 0.000000 1.905662 4.093734 6.102568 0.000000 F2GaXe(1+) C*V 4 C2V 4 C1 1 0 0 0 0 239.0128064 AuxInfo=1/0/N:2,4,1;3/E:(1,2);/rA:4nXeF2Ga1F/rB:s1;s2;s1;/rC:0,0,1.2878;0,0,-.9002;0,0,-2.9091;0,0,3.1935;/R:/0/N:4,2,3,1/CRV:2.2,3.1 0.0000000 0.5001216 0.5001216 -379.02569 -48.37517 -42.70093 -42.70093 -42.70050 -26.49336 -26.46162 -8.71333 -6.60249 -6.45970 -6.43933 -6.43933 -4.69048 -4.69048 -4.68855 -2.99374 -2.98418 -2.98418 -2.96179 -2.96179 -1.76478 -1.74094 -1.40163 -1.40163 -1.40088 -1.39982 -1.39982 -1.27109 -0.92514 -0.86246 -0.86246 -0.83003 -0.83003 -0.78654 -0.68797 -0.68797 -0.56657 -0.17080 -0.12606 -0.12606 -0.04865 0.10369 0.10602 0.10602 0.12104 0.12104 0.13487 0.13487 0.15745 0.17159 0.17159 0.18391 0.18391 0.19678 0.23187 0.23187 0.26857 0.28993 0.52461 0.62192 0.62192 0.63890 0.71978 0.71978 0.78988 0.78988 0.79302 0.79302 0.86240 0.86240 0.87574 0.88449 0.88449 0.89085 0.89085 0.91956 0.91956 0.91982 0.91982 0.94042 0.98114 1.04481 1.07777 1.07777 1.15299 1.31462 1.31462 1.35870 1.41537 1.41537 1.50958 1.50958 1.53299 1.65683 2.08899 2.08899 2.10008 2.10008 2.23061 2.23061 2.24720 2.24720 2.37554 2.37554 2.39087 2.46945 2.46945 2.61512 2.65423 3.33994 3.33994 3.35443 3.35443 3.40959 3.40959 3.40962 3.46050 3.46050 3.53185 3.53185 3.58447 3.58447 3.66961 3.87104 4.00226 4.10928 4.33203 4.81425 5.09502 7.18906 7.18906 7.19633 7.19633 7.20150 7.20150 7.21681 7.21681 7.21764 7.21764 7.24642 7.24642 7.25389 7.44411 8.67972 8.67972 8.69632 8.69632 8.78672 8.78672 8.83679 8.83679 9.09162 9.26095 34.35384 34.35384 34.54550 45.08168 58.28259 58.34618 109.00494 1-SG. 0.0000 0.0000 -5.0960 5.0960 -45.8854 -45.8854 -25.9345 0.0000 0.0000 0.0000 -6.6503 -6.6503 13.3006 0.0000 0.0000 0.0000 0.0000 0.0000 -84.0821 0.0000 0.0000 -3.6290 0.0000 0.0000 -3.6290 0.0000 -46.5945 -46.5945 -1219.9184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -15.5315 -217.2674 -217.2674 0.0000 0.0000 0.0000 0 0 0 0 239.0128064 AuxInfo=1/0/N:2,4,1;3/E:(1,2);/rA:4nXeF2Ga1F/rB:s1;s2;s1;/rC:0,0,-1.2368;0,0,.9612;0,0,2.9619;0,0,-3.1418;/R:/0/N:4,2,3,1/CRV:2.2,3.1 0.000000 2.197985 0.000000 4.198776 2.000790 0.000000 1.904931 4.102916 6.103706 0.000000 F2GaXe(1+) C*V 4 C2V 4 C1 1 0 0 0 0 239.0128064 AuxInfo=1/0/N:2,4,1;3/E:(1,2);/rA:4nXeF2Ga1F/rB:s1;s2;s1;/rC:0,0,1.2893;0,0,-.9087;0,0,-2.9095;0,0,3.1942;/R:/0/N:4,2,3,1/CRV:2.2,3.1 0.0000000 0.4996086 0.4996086 = 6.28D-02 ExpMax= 4.36D+05 ExpMxC= 4.21D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. : IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG) (SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(PHI)|(PHI)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG) 0.3711038691e-01 0.1877839067e+00 0.3711038691e-01 -0.1950555164e+00 -0.8470654906e+00 -0.1950555164e+00 0.1123389817e+01 -0.1237176523e+01 -0.24513730185067e+04 IDoAtm=1111 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=104325651. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.76D-03 Max=1.65D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.35D-03 Max=2.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.81D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-04 Max=3.56D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.69D-05 Max=6.52D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.71D-05 Max=6.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.08D-06 Max=7.36D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.24D-06 Max=2.53D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.57D-07 Max=1.05D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.69D-07 Max=4.18D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.25D-08 Max=7.86D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.63D-08 Max=3.94D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.11D-09 Max=1.29D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.52D-10 Max=1.03D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.32D-11 Max=1.14D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=1.55D-11 Max=2.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 54 9 31 9 -0.000000000 -0.000000000 -0.001307875 -0.000000000 -0.000000000 0.001868659 -0.000000000 -0.000000000 -0.000594076 -0.000000000 -0.000000000 0.000033292 0.001868659 0.000680469 0.3711703084e-01 0.1878502034e+00 0.3711703084e-01 -0.1950510272e+00 -0.8471013225e+00 -0.1950510272e+00 0.1123425238e+01 -0.1237203377e+01 -0.24513730302364e+04 IDoAtm=1111 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=104325651. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.76D-03 Max=1.66D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.35D-03 Max=2.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.82D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.10D-04 Max=3.57D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.70D-05 Max=6.50D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-05 Max=6.37D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.13D-06 Max=7.61D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.25D-06 Max=2.51D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.62D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.71D-07 Max=4.30D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.32D-08 Max=8.05D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.67D-08 Max=4.03D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.16D-09 Max=1.30D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.56D-10 Max=1.03D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.36D-11 Max=1.14D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=1.55D-11 Max=2.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. 0.3711760068e-01 0.1878558599e+00 0.3711760068e-01 -0.1950489634e+00 -0.8470931770e+00 -0.1950489634e+00 0.1123428263e+01 -0.1237191104e+01 -0.24513730344305e+04 IDoAtm=1111 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=104325651. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.76D-03 Max=1.66D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.35D-03 Max=2.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.83D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.11D-04 Max=3.58D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.70D-05 Max=6.49D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-05 Max=6.43D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.15D-06 Max=7.76D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.25D-06 Max=2.51D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.65D-07 Max=1.02D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=4.36D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.36D-08 Max=8.18D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.69D-08 Max=4.08D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.18D-09 Max=1.30D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.58D-10 Max=1.02D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.37D-11 Max=1.15D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=1.56D-11 Max=2.22D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. 8 -2450.13584803 0.3711684348e-01 0.1878450843e+00 0.3711684348e-01 -0.1950509042e+00 -0.8470849825e+00 -0.1950509042e+00 0.1123422793e+01 -0.1237186791e+01 -0.24513730348252e+04 IDoAtm=1111 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=104325651. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.76D-03 Max=1.66D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.35D-03 Max=2.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.83D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.11D-04 Max=3.58D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.71D-05 Max=6.50D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-05 Max=6.43D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.15D-06 Max=7.77D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.26D-06 Max=2.52D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.66D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=4.36D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.36D-08 Max=8.17D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.68D-08 Max=4.07D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.18D-09 Max=1.30D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.58D-10 Max=1.02D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.37D-11 Max=1.15D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=1.55D-11 Max=2.21D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. PT501.500S 2021-04-25T23:06:23.000 1-SG. Mulliken charges: 1 1 2 3 4 Xe F Ga F 1.116544 -0.579941 0.797305 -0.333908 1.00000 -379.02425 -48.37374 -42.69951 -42.69951 -42.69906 -26.49564 -26.46104 -8.71445 -6.60111 -6.46080 -6.44046 -6.44046 -4.68914 -4.68914 -4.68716 -2.99480 -2.98528 -2.98528 -2.96293 -2.96293 -1.76679 -1.74018 -1.40030 -1.40030 -1.39952 -1.39846 -1.39846 -1.27205 -0.92484 -0.86415 -0.86415 -0.82945 -0.82945 -0.78832 -0.68917 -0.68917 -0.56490 -0.17274 -0.12504 -0.12504 -0.04764 0.10435 0.10575 0.10575 0.12114 0.12114 0.13473 0.13473 0.15807 0.17212 0.17212 0.18326 0.18326 0.19608 0.23224 0.23224 0.26926 0.29091 0.52349 0.62067 0.62067 0.63555 0.71986 0.71986 0.79088 0.79088 0.79399 0.79399 0.86142 0.86142 0.87836 0.88346 0.88346 0.89132 0.89132 0.92049 0.92049 0.92086 0.92086 0.93949 0.98037 1.04356 1.07744 1.07744 1.15535 1.31364 1.31364 1.35839 1.41441 1.41441 1.50852 1.50852 1.53371 1.65561 2.08759 2.08759 2.10101 2.10101 2.22935 2.22935 2.25147 2.25147 2.37677 2.37677 2.38593 2.47060 2.47060 2.61822 2.65436 3.33882 3.33882 3.35331 3.35331 3.40749 3.40764 3.40764 3.46233 3.46233 3.52932 3.52932 3.58570 3.58570 3.67309 3.87321 4.00111 4.11019 4.31952 4.82531 5.09699 7.18708 7.18708 7.19502 7.19502 7.20238 7.20238 7.21492 7.21492 7.21821 7.21821 7.24635 7.24635 7.25170 7.44393 8.67773 8.67773 8.69718 8.69718 8.78546 8.78546 8.83836 8.83836 9.09136 9.26001 34.35257 34.35257 34.54357 45.08005 58.27955 58.34693 109.00371 1-SG. Mulliken charges: 1 1 2 3 4 Xe F Ga F 1.117719 -0.579883 0.792976 -0.330812 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -4.9449 4.9449 -45.8900 -45.8900 -26.0478 0.0000 0.0000 0.0000 -6.6141 -6.6141 13.2281 0.0000 0.0000 0.0000 0.0000 0.0000 -82.3032 0.0000 0.0000 -3.5238 0.0000 0.0000 -3.5238 0.0000 -46.6180 -46.6180 -1223.9748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -15.5393 -217.6493 -217.6493 0.0000 0.0000 0.0000 (SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG) (SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG) 0 1-SG -2450.135848 -2451.3730348 4.418E-9 4.73E-6 C*V [C*(Ga1F1Xe1F1)] 0. 0. 1.988318 -0.000000000 -0.000000000 0.000012222 -0.000000000 -0.000000000 -0.000010369 -0.000000000 -0.000000000 -0.000003146 -0.000000000 -0.000000000 0.000001293 239.0128064 AuxInfo=1/0/N:2,4,1;3/E:(1,2);/rA:4nXeF2Ga1F/rB:s1;s2;s1;/rC:0,0,-1.2368;0,0,.9612;0,0,2.9619;0,0,-3.1418;/R:/0/N:4,2,3,1/CRV:2.2,3.1 Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 3 C*V[C*(GaFXeF)] RMP2-FC Gen Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/ChkBas Freq 0 0 0 0 239.0128064 AuxInfo=1/0/N:2,4,1;3/E:(1,2);/rA:4nXeF2Ga1F/rB:s1;s2;s1;/rC:0,0,-1.2368;0,0,.9612;0,0,2.9619;0,0,-3.1418;/R:/0/N:4,2,3,1/CRV:2.2,3.1 Def2-TZVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 1 1 2 2 4 3 2.198 1.9049 2.0008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 2 1 2 1 1 2 1 2 4 3 4 3 -1 -1 -2 -2 -1 -1 -2 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 180.0 180.0 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. 0.01485 0.01485 0.05266 0.10327 0.13394 0.13394 0.23886 Angle between quadratic step and forces= 17.22 degrees. 1 2 0.00005789 0.00000000 0.00000000 0.00000000 R1 R2 R3 A1 A2 A3 A4 4.15359 3.59980 3.78095 3.14159 3.14159 3.14159 3.14159 -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 -0.00016 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00016 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 4.15343 3.59980 3.78095 3.14159 3.14159 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.000081 0.000058 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.054129e-09 Optimization completed. -- Stationary point found. R1 R2 R3 1 1 2 2 4 3 2.198 1.9049 2.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 2 1 2 1 2 1 4 3 4 -1 -1 -2 -1 -1 -2 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0 180.0 1 0.000000 2.197985 0.000000 4.198776 2.000790 0.000000 1.904931 4.102916 6.103706 0.000000 F2GaXe(1+) C*V 4 C2V 4 C1 1 0 0 0 0 239.0128064 AuxInfo=1/0/N:2,4,1;3/E:(1,2);/rA:4nXeF2Ga1F/rB:s1;s2;s1;/rC:0,0,1.2893;0,0,-.9087;0,0,-2.9095;0,0,3.1942;/R:/0/N:4,2,3,1/CRV:2.2,3.1 0.0000000 0.4996086 0.4996086 (SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG) (SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG) 1 -2450.13584803 0.3711684368e-01 0.1878450861e+00 0.3711684368e-01 -0.1950509039e+00 -0.8470849817e+00 -0.1950509039e+00 0.1123422794e+01 -0.1237186789e+01 -0.24513730348238e+04 IDoAtm=1111 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=104325651. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 15. 12 vectors produced by pass 0 Test12= 3.03D-14 6.67D-09 XBig12= 2.81D+01 3.36D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.03D-14 6.67D-09 XBig12= 2.33D+00 5.54D-01. 12 vectors produced by pass 2 Test12= 3.03D-14 6.67D-09 XBig12= 1.10D-01 9.78D-02. 12 vectors produced by pass 3 Test12= 3.03D-14 6.67D-09 XBig12= 3.20D-03 1.97D-02. 12 vectors produced by pass 4 Test12= 3.03D-14 6.67D-09 XBig12= 7.18D-05 2.31D-03. 12 vectors produced by pass 5 Test12= 3.03D-14 6.67D-09 XBig12= 2.23D-06 3.37D-04. 12 vectors produced by pass 6 Test12= 3.03D-14 6.67D-09 XBig12= 2.72D-08 4.82D-05. 6 vectors produced by pass 7 Test12= 3.03D-14 6.67D-09 XBig12= 2.46D-10 3.76D-06. 3 vectors produced by pass 8 Test12= 3.03D-14 6.67D-09 XBig12= 2.09D-12 3.78D-07. 1 vectors produced by pass 9 Test12= 3.03D-14 6.67D-09 XBig12= 1.31D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 94 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. 0.3711684368e-01 0.1878450861e+00 0.3711684368e-01 -0.1950509039e+00 -0.8470849817e+00 -0.1950509039e+00 0.1588759751e+01 -0.1237186789e+01 -0.24513730348238e+04 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.76D-03 Max=1.66D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.35D-03 Max=2.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.83D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.11D-04 Max=3.58D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.71D-05 Max=6.50D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-05 Max=6.43D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.15D-06 Max=7.77D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.26D-06 Max=2.52D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.66D-07 Max=1.03D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.72D-07 Max=4.36D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.36D-08 Max=8.17D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.68D-08 Max=4.07D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.18D-09 Max=1.30D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.58D-10 Max=1.02D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=8.37D-11 Max=1.15D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=1.55D-11 Max=2.21D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 iterations. End of Minotr F.D. properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT2546.500S 2021-04-25T23:17:34.000 -379.02425 -48.37374 -42.69951 -42.69951 -42.69906 -26.49563 -26.46104 -8.71445 -6.60111 -6.46080 -6.44046 -6.44046 -4.68914 -4.68914 -4.68716 -2.99480 -2.98528 -2.98528 -2.96293 -2.96293 -1.76679 -1.74018 -1.40030 -1.40030 -1.39952 -1.39846 -1.39846 -1.27205 -0.92484 -0.86415 -0.86415 -0.82945 -0.82945 -0.78832 -0.68917 -0.68917 -0.56490 -0.17274 -0.12504 -0.12504 -0.04764 0.10435 0.10575 0.10575 0.12114 0.12114 0.13473 0.13473 0.15807 0.17212 0.17212 0.18326 0.18326 0.19608 0.23224 0.23224 0.26926 0.29091 0.52349 0.62067 0.62067 0.63555 0.71986 0.71986 0.79088 0.79088 0.79399 0.79399 0.86142 0.86142 0.87836 0.88346 0.88346 0.89132 0.89132 0.92049 0.92049 0.92086 0.92086 0.93949 0.98037 1.04356 1.07744 1.07744 1.15535 1.31364 1.31364 1.35839 1.41441 1.41441 1.50852 1.50852 1.53371 1.65561 2.08759 2.08759 2.10101 2.10101 2.22935 2.22935 2.25147 2.25147 2.37677 2.37677 2.38593 2.47060 2.47060 2.61822 2.65436 3.33882 3.33882 3.35331 3.35331 3.40749 3.40764 3.40764 3.46233 3.46233 3.52932 3.52932 3.58570 3.58570 3.67309 3.87321 4.00111 4.11019 4.31952 4.82531 5.09699 7.18708 7.18708 7.19502 7.19502 7.20238 7.20238 7.21492 7.21492 7.21821 7.21821 7.24635 7.24635 7.25170 7.44393 8.67773 8.67773 8.69718 8.69718 8.78546 8.78546 8.83836 8.83836 9.09136 9.26001 34.35257 34.35257 34.54357 45.08005 58.27955 58.34693 109.00371 1-SG. Mulliken charges: 1 1 2 3 4 Xe F Ga F 1.117719 -0.579883 0.792976 -0.330812 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Xe F Ga F 1.117719 -0.579883 0.792976 -0.330812 1.00000 41.935 0.000 41.935 0.000 0.000 104.730 41.291 -0.000 41.291 -0.000 -0.000 65.135 0.0033 0.0033 0.0046 0.7320 0.7320 56.9823 56.9823 167.0250 187.6528 1 2 3 4 5 6 7 PI|PI|SG|PI|PI|SG|SG 56.9823 56.9823 167.0250 187.6528 187.6528 406.8647 614.6250 21.5171 21.5171 68.6348 23.1035 23.1035 20.4290 21.2345 0.0412 0.0412 1.1281 0.4793 0.4793 1.9925 4.7262 0.7074 0.7074 3.1074 10.8758 10.8758 592.6502 92.2516 0.00 0.08 -0.00 0.00 0.74 0.00 0.00 -0.19 0.00 0.00 -0.64 -0.00 0.08 0.00 0.00 0.74 0.00 0.00 -0.19 0.00 0.00 -0.64 0.00 0.00 -0.00 -0.00 -0.39 -0.00 0.00 0.14 -0.00 0.00 0.81 -0.00 0.00 -0.42 -0.00 -0.19 0.00 -0.00 0.71 0.00 -0.00 -0.02 -0.00 -0.00 0.68 0.00 -0.19 -0.00 -0.00 0.71 -0.00 -0.00 -0.02 -0.00 -0.00 0.68 -0.00 -0.00 0.00 0.00 -0.08 0.00 -0.00 0.99 0.00 0.00 -0.12 0.00 0.00 -0.00 -0.00 -0.00 -0.14 -0.00 0.00 -0.07 -0.00 0.00 0.02 -0.00 0.00 0.99 54 9 31 9 298.150 1.00000 1 2 3 4 54 9 31 9 131.90420 18.99840 68.92558 18.99840 238.82659 0.00000 3612.31028 3612.31028 0.0 -0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0 1 0.02398 10035.4 81.98 81.98 240.31 269.99 269.99 585.39 884.31 0.003822 0.010053 0.010997 -0.027245 -2451.369213 -2451.362982 -2451.362038 -2451.400280 6.308 16.970 80.488 0.000 0.000 0.000 0.889 2.981 42.313 0.592 1.987 20.723 4.827 12.002 17.452 1 0.596 1.975 4.559 2 0.596 1.975 4.559 3 0.624 1.883 2.469 4 0.632 1.857 2.251 5 0.632 1.857 2.251 6 0.772 1.455 0.938 7 0.974 1.001 0.425 0.340250e+13 12.531799 28.855533 0.194949e+15 14.289922 32.903761 0.188620e+01 0.275589 0.634566 1 0.362522e+01 0.559334 1.287914 2 0.362522e+01 0.559334 1.287914 3 0.120772e+01 0.081967 0.188736 4 0.106745e+01 0.028348 0.065273 5 0.106745e+01 0.028348 0.065273 6 0.435860e+00 -0.360653 -0.830434 7 0.239283e+00 -0.621088 -1.430108 0.108072e+03 2.033712 4.682794 1 0.415953e+01 0.619045 1.425403 2 0.415953e+01 0.619045 1.425403 3 0.180713e+01 0.256990 0.591741 4 0.167875e+01 0.224986 0.518049 5 0.167875e+01 0.224986 0.518049 6 0.116331e+01 0.065694 0.151265 7 0.105431e+01 0.022967 0.052884 0.100000e+01 0.000000 0.000000 0.145070e+09 8.161578 18.792728 0.124346e+05 4.094632 9.428239 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -4.9449 4.9449 -45.8900 -45.8900 -26.0478 0.0000 0.0000 0.0000 -6.6141 -6.6141 13.2281 0.0000 0.0000 0.0000 0.0000 0.0000 -82.3032 0.0000 0.0000 -3.5238 0.0000 0.0000 -3.5238 0.0000 -46.6180 -46.6180 -1223.9747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -15.5393 -217.6493 -217.6493 0.0000 0.0000 0.0000 (SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(SG)|(PHI)|(PHI)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(SG)|(SG)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(PHI)|(PHI)|(SG)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(DLTA)|(DLTA)|(PI)|(PI)|(DLTA)|(DLTA)|(PHI)|(PHI)|(PHI)|(PHI)|(PI)|(PI)|(SG)|(SG)|(DLTA)|(DLTA)|(DLTA)|(DLTA)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG) (SG)|(SG)|(PI)|(PI)|(SG)|(SG)|(SG)|(SG)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(DLTA)|(DLTA)|(SG)|(SG)|(DLTA)|(DLTA)|(SG)|(PI)|(PI)|(SG)|(SG)|(PI)|(PI)|(PI)|(PI)|(SG)|(PI)|(PI)|(SG) 0 1-SG -2450.135848 -2451.3730348 9.448E-10 4.731E-6 0.0038223 0.0100531 C*V [C*(Ga1F1Xe1F1)] 0. 0. 1.9883181 0.8622256 0. 0. 0. 0.8622256 0. 0. 0. 3.2416511 -0.2796459 0. 0. 0. -0.2796459 0. 0. 0. -3.0590376 0.6145943 0. 0. 0. 0.6145943 0. 0. 0. 2.0327867 -0.197174 0. 0. 0. -0.197174 0. 0. 0. -1.2154002 41.9346239|0.|41.9346239|0.|0.|104.7303989 -0.000000000 -0.000000000 0.000012237 -0.000000000 -0.000000000 -0.000010361 -0.000000000 -0.000000000 -0.000003149 -0.000000000 -0.000000000 0.000001273 239.0128064 AuxInfo=1/0/N:2,4,1;3/E:(1,2);/rA:4nXeF2Ga1F/rB:s1;s2;s1;/rC:0,0,-1.2368;0,0,.9612;0,0,2.9619;0,0,-3.1418;/R:/0/N:4,2,3,1/CRV:2.2,3.1