Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 27-Apr-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 4 4 C2V[C2(B),SGV(F2),SGV'(Xe2)] C2V[C2(B),SGV(F2),SGV'(Xe2)] RMP2-FC Gen FOpt # opt freq MP2/gen pseudo=read 311.39380639999996 1 1 AuxInfo=1/0/N:5,1,4,2,3/E:(2,3)(4,5)/CRV:1.4/rA:5nFXeXeFB4/rB:;s2;;s1s2s3s4;/rC:0,1.1753,1.7963;1.9426,0,-.3126;-1.9426,0,-.3126;0,-1.1753,1.7963;0,0,1.2898; g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2Xe2B-8432629.kukulcan/Gau-30314.inp" -scrdir="/scratch/cerpa/F2Xe2B-8432629.kukulcan/" NprocShared=8 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 R4 1 2 3 4 5 5 5 5 1.2798 2.5182 2.5182 1.2798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 1 1 1 2 2 3 5 5 5 5 5 5 2 3 4 3 4 4 104.5865 104.5865 133.3718 100.9628 104.5865 104.5865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 1 1 1 2 5 5 5 5 3 4 4 4 2 2 3 3 108.3894 -127.145 127.145 -105.71 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02922 0.05799 0.06861 0.09754 0.14283 0.21352 0.25019 0.73140 0.75911 -5.16047169e-08 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 2.42763 4.70971 4.70971 2.42763 1.82650 1.82650 2.32941 1.75186 1.82650 1.82650 1.88981 -2.22431 2.22431 -1.83457 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00004 -0.00013 -0.00029 -0.00029 -0.00013 0.00007 0.00007 -0.00033 0.00023 0.00007 0.00007 0.00017 0.00015 -0.00015 -0.00030 0.00010 -0.00009 -0.00009 0.00010 -0.00009 -0.00009 0.00023 0.00022 -0.00011 -0.00011 -0.00005 0.00008 -0.00008 -0.00016 -0.00001 -0.00038 -0.00038 -0.00001 -0.00003 -0.00003 -0.00012 0.00045 -0.00003 -0.00003 0.00011 0.00023 -0.00023 -0.00046 2.42762 4.70933 4.70933 2.42762 1.82647 1.82647 2.32928 1.75230 1.82647 1.82647 1.88992 -2.22408 2.22408 -1.83503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000023 0.000587 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.487865e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 3 4 5 5 5 5 1.2846 2.4923 2.4923 1.2846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 1 1 1 2 2 3 5 5 5 5 5 5 2 3 4 3 4 4 104.6508 104.6508 133.4651 100.374 104.6508 104.6508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 1 1 1 5 5 5 3 4 4 2 2 3 108.2781 -127.4435 127.4435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 9 No pseudopotential on this center. 2 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 3 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 4 9 No pseudopotential on this center. 5 5 No pseudopotential on this center. 5 5 3 2.78e+00 60 F 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,1,4,2,3/E:(2,3)(4,5)/CRV:1.4/rA:5nFXeXeFB4/rB:;s2;;s1s2s3s4;/rC:0,1.1753,1.7963;1.9426,0,-.3126;-1.9426,0,-.3126;0,-1.1753,1.7963;0,0,1.2898; 0.000000 3.098772 0.000000 3.098772 3.885176 0.000000 2.350551 3.098772 3.098772 0.000000 1.279770 2.518204 2.518204 1.279770 0.000000 BF2Xe2(1+) C2V 4 C2V 4 C2V 4 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,1,4,2,3/E:(2,3)(4,5)/CRV:1.4/rA:5nFXeXeFB4/rB:;s2;;s1s2s3s4;/rC:0,1.1753,1.758;1.9426,0,-.3509;-1.9426,0,-.3509;0,-1.1753,1.758;0,0,1.2515; 2.3057474 0.4822301 0.4348400 -26.55647 -26.55646 -8.62639 -8.62639 -8.03620 -6.36245 -6.36244 -6.35887 -6.35887 -6.35869 -6.35869 -2.89333 -2.89333 -2.89181 -2.89180 -2.89160 -2.89159 -2.88761 -2.88761 -2.88761 -2.88761 -1.88845 -1.87131 -1.24507 -1.23403 -1.05195 -1.01391 -0.96344 -0.96136 -0.90541 -0.89738 -0.72812 -0.67929 -0.67768 -0.67125 -0.66408 -0.65383 -0.13614 -0.03457 -0.02747 0.00783 0.01582 0.02326 0.08960 0.11287 0.11514 0.11676 0.12752 0.13355 0.14750 0.14917 0.15547 0.17566 0.17676 0.21072 0.23232 0.25153 0.27086 0.33309 0.33550 0.39292 0.46956 0.47302 0.50843 0.55996 0.58609 0.58683 0.62349 0.62360 0.64515 0.70481 0.73272 0.74033 0.74049 0.81384 0.83219 0.87739 0.91857 0.91993 0.92482 0.93462 0.93508 0.93564 0.93648 0.94840 0.97337 0.99720 1.01497 1.02513 1.05251 1.17724 1.19301 1.27682 1.28020 1.36696 1.37606 1.38407 1.45333 1.46597 1.46725 1.48836 1.50262 1.51172 1.52176 1.52903 1.54123 1.58357 1.59634 1.63790 1.66861 1.68400 1.85694 1.85762 1.88409 1.88720 1.88744 1.90686 1.91527 2.09301 2.20594 2.21303 2.32109 2.35451 2.42369 2.44315 2.54732 2.79284 2.89583 2.95243 2.96313 3.02679 3.05637 3.41476 3.41755 3.41923 3.41939 3.41942 3.42203 3.44381 3.45006 3.47258 3.49526 3.52934 3.53207 3.64930 3.66957 3.71215 3.78196 3.81556 4.03612 4.21517 4.29062 4.59919 4.70590 4.98875 5.03564 7.12699 7.12733 7.14341 7.14510 7.23644 7.25011 7.26440 7.26887 7.35593 7.36048 7.38184 7.52058 7.64002 7.68631 8.71137 8.72624 8.77195 8.79770 9.15939 9.17640 9.23171 9.24913 9.39278 9.49793 15.88904 34.45435 34.45449 34.45694 34.45923 34.58802 34.61468 45.14969 45.20595 58.70562 58.84577 109.08913 109.09752 1-A1. -0.0000 0.0000 -0.2272 0.2272 -45.0450 -65.5058 -60.7144 -0.0000 -0.0000 -0.0000 12.0434 -8.4174 -3.6260 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -13.9274 0.0000 -0.0000 -15.9659 -0.0000 -0.0000 -7.7720 0.0000 -1069.3435 -145.7307 -311.8583 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -220.4546 -237.9217 -81.5156 0.0000 0.0000 0.0000 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,1,4,2,3/E:(2,3)(4,5)/CRV:1.4/rA:5nFXeXeFB4/rB:;s2;;s1s2s3s4;/rC:0,1.1802,1.7941;1.9144,0,-.3091;-1.9144,0,-.3091;0,-1.1802,1.7941;0,0,1.2867; 0.000000 3.079174 0.000000 3.079174 3.828817 0.000000 2.360332 3.079174 3.079174 0.000000 1.284645 2.492271 2.492271 1.284645 0.000000 BF2Xe2(1+) C2V 4 C2V 4 C2V 4 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,1,4,2,3/E:(2,3)(4,5)/CRV:1.4/rA:5nFXeXeFB4/rB:;s2;;s1s2s3s4;/rC:0,1.1802,1.7533;1.9144,0,-.3499;-1.9144,0,-.3499;0,-1.1802,1.7533;0,0,1.2459; 2.3112756 0.4955820 0.4462179 = 6.06D-02 ExpMax= 3.55D+04 ExpMxC= 1.21D+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 (A1)|(B2)|(A1)|(B1)|(A1)|(A1)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B1) (A1)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(A2)|(B1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A2)|(A1)|(A2)|(B2)|(B1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(A2)|(A1)|(B2)|(B1)|(A1)|(B1)|(A2)|(B2)|(B1)|(B2)|(A2)|(B1)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1) 0.5241211165e-01 0.2266396157e+00 0.5241211165e-01 -0.2755140456e+00 -0.1092581933e+01 -0.2755140456e+00 0.1153890740e+01 -0.1643610024e+01 -0.88167168360224e+03 IDoAtm=11111 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=219294473. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.05D-03 Max=1.17D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.26D-04 Max=1.68D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.49D-04 Max=3.75D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.25D-05 Max=1.29D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.91D-05 Max=2.93D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.95D-06 Max=2.51D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.54D-06 Max=4.03D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.43D-07 Max=9.47D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-07 Max=1.46D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.94D-08 Max=4.66D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.31D-09 Max=1.32D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.75D-09 Max=3.41D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.09D-10 Max=4.10D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.48D-11 Max=9.86D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 9 54 54 9 5 -0.000000000 0.003888141 -0.000051805 -0.002071861 0.000000000 0.000963567 0.002071861 -0.000000000 0.000963567 -0.000000000 -0.003888141 -0.000051805 -0.000000000 0.000000000 -0.001823522 0.003888141 0.001712854 0.5246290956e-01 0.2266643096e+00 0.5246290956e-01 -0.2757171679e+00 -0.1093132288e+01 -0.2757171679e+00 0.1153945462e+01 -0.1644566624e+01 -0.88167182763744e+03 IDoAtm=11111 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=219294473. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.05D-03 Max=1.17D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.27D-04 Max=1.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.49D-04 Max=3.75D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.26D-05 Max=1.26D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.92D-05 Max=2.83D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.01D-06 Max=2.51D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.53D-06 Max=3.93D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.37D-07 Max=9.11D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.89D-08 Max=1.44D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.92D-08 Max=4.55D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.41D-09 Max=1.35D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.74D-09 Max=3.22D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.08D-10 Max=3.88D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.45D-11 Max=9.25D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. 0.5248248183e-01 0.2267652181e+00 0.5248248183e-01 -0.2757444118e+00 -0.1093282881e+01 -0.2757444118e+00 0.1154006145e+01 -0.1644771704e+01 -0.88167183853598e+03 IDoAtm=11111 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=219294473. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.05D-03 Max=1.17D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.30D-04 Max=1.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.50D-04 Max=3.77D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.29D-05 Max=1.26D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.93D-05 Max=2.84D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.05D-06 Max=2.51D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.54D-06 Max=3.96D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.39D-07 Max=9.21D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.96D-08 Max=1.46D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.94D-08 Max=4.53D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.48D-09 Max=1.36D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.75D-09 Max=3.25D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.10D-10 Max=3.88D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.49D-11 Max=9.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. 0.5249367120e-01 0.2268168202e+00 0.5249367120e-01 -0.2757680660e+00 -0.1093390234e+01 -0.2757680660e+00 0.1154038198e+01 -0.1644926366e+01 -0.88167184272778e+03 IDoAtm=11111 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=219294473. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.05D-03 Max=1.17D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.31D-04 Max=1.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.51D-04 Max=3.77D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.30D-05 Max=1.26D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.94D-05 Max=2.84D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.08D-06 Max=2.51D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.55D-06 Max=3.97D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.39D-07 Max=9.24D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.98D-08 Max=1.46D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.94D-08 Max=4.51D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.57D-09 Max=1.38D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.76D-09 Max=3.26D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.11D-10 Max=3.87D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.52D-11 Max=9.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. 8 -880.026866339 0.5249418168e-01 0.2268152979e+00 0.5249418168e-01 -0.2757778668e+00 -0.1093422095e+01 -0.2757778668e+00 0.1154037981e+01 -0.1644977828e+01 -0.88167184416786e+03 IDoAtm=11111 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=219294473. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.05D-03 Max=1.17D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.31D-04 Max=1.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.51D-04 Max=3.78D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.30D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.94D-05 Max=2.83D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.08D-06 Max=2.51D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.54D-06 Max=3.98D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.37D-07 Max=9.20D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.96D-08 Max=1.46D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-08 Max=4.49D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.65D-09 Max=1.40D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.76D-09 Max=3.24D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.11D-10 Max=3.84D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.55D-11 Max=9.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. PT923.200S 2021-04-27T13:41:56.000 1-A1. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F B -0.157714 0.332352 0.332352 -0.157714 0.650725 1.00000 -26.55327 -26.55326 -8.62833 -8.62833 -8.03427 -6.36443 -6.36443 -6.36079 -6.36079 -6.36061 -6.36061 -2.89535 -2.89535 -2.89378 -2.89378 -2.89357 -2.89356 -2.88952 -2.88952 -2.88951 -2.88951 -1.88409 -1.86719 -1.24850 -1.23614 -1.04850 -1.01004 -0.96016 -0.95838 -0.90281 -0.89468 -0.73228 -0.68198 -0.67951 -0.67331 -0.66545 -0.65422 -0.13243 -0.03419 -0.02808 0.00800 0.01690 0.02307 0.08799 0.11143 0.11370 0.11428 0.12449 0.13241 0.14704 0.14889 0.15508 0.17593 0.17764 0.21382 0.23219 0.25246 0.27294 0.33464 0.33920 0.39308 0.47174 0.47809 0.51019 0.56452 0.58615 0.58690 0.62432 0.62487 0.64597 0.70655 0.73493 0.74078 0.74220 0.81283 0.82992 0.87827 0.91995 0.92263 0.92333 0.93266 0.93361 0.93389 0.93536 0.94829 0.97618 0.99669 1.01831 1.02909 1.05562 1.18466 1.19673 1.27824 1.28053 1.36940 1.37293 1.38412 1.45363 1.46261 1.46651 1.48780 1.50236 1.51096 1.51892 1.53523 1.54258 1.58852 1.59688 1.64054 1.67111 1.68667 1.85481 1.86102 1.88943 1.89020 1.90131 1.91156 1.92046 2.10432 2.20709 2.23052 2.32679 2.35825 2.42051 2.44530 2.55197 2.79166 2.89471 2.95390 2.96141 3.02199 3.05553 3.41322 3.41586 3.41735 3.41760 3.41763 3.42136 3.44344 3.45106 3.47644 3.49965 3.53504 3.53735 3.65251 3.67986 3.71977 3.77890 3.81892 4.03769 4.21475 4.28925 4.58987 4.69499 4.99530 5.03416 7.13035 7.13064 7.14607 7.14792 7.23777 7.25015 7.26369 7.27021 7.35624 7.36404 7.38124 7.52054 7.63691 7.67955 8.71440 8.72780 8.77311 8.79799 9.15517 9.17802 9.22919 9.24763 9.38902 9.49670 15.88474 34.45320 34.45394 34.45582 34.45851 34.59211 34.61654 45.15494 45.20458 58.69824 58.83879 109.08830 109.09572 1-A1. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F B -0.164016 0.344621 0.344621 -0.164016 0.638790 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -0.3529 0.3529 -45.1992 -65.5347 -60.8284 -0.0000 0.0000 -0.0000 11.9882 -8.3472 -3.6409 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -14.3961 0.0000 -0.0000 -15.8174 -0.0000 -0.0000 -7.9513 0.0000 -1039.9155 -146.4619 -311.1287 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -214.9361 -232.1396 -81.6562 0.0000 0.0000 0.0000 (A1)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B1)|(A2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A2)|(A1)|(B2)|(A2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B1)|(A2)|(B2)|(A1)|(A2)|(B1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A2)|(B1)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A2)|(B1)|(B2)|(B2)|(B1)|(A2)|(A1)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1) (A1)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B1)|(A2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B1)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A2)|(B1)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B2)|(A2)|(B1)|(A1)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1) (B2)|(A1)|(B1)|(A1)|(A1)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B1) (B2)|(A1)|(B1)|(A1)|(A1)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B1) 0 1-A1 -880.0268663 -881.6718442 5.064E-9 1.387E-5 C02V [C2(B1),SGV(F2),SGV'(Xe2)] 0. 0. -0.0868681 -0.000000000 -0.000012844 -0.000016113 0.000005368 -0.000000000 0.000027234 -0.000005368 -0.000000000 0.000027234 0.000000000 0.000012844 -0.000016113 -0.000000000 0.000000000 -0.000022241 311.39380639999996 AuxInfo=1/0/N:5,1,4,2,3/E:(2,3)(4,5)/CRV:1.4/rA:5nFXeXeFB4/rB:;s2;;s1s2s3s4;/rC:0,1.1802,1.7941;1.9144,0,-.3091;-1.9144,0,-.3091;0,-1.1802,1.7941;0,0,1.2867; Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 4 C2V[C2(B),SGV(F2),SGV'(Xe2)] RMP2-FC Gen Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/ChkBas Freq 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,1,4,2,3/E:(2,3)(4,5)/CRV:1.4/rA:5nFXeXeFB4/rB:;s2;;s1s2s3s4;/rC:0,1.1802,1.7941;1.9144,0,-.3091;-1.9144,0,-.3091;0,-1.1802,1.7941;0,0,1.2867; Def2-TZVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 1 2 3 4 5 5 5 5 1.2846 2.4923 2.4923 1.2846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 1 1 1 2 2 3 5 5 5 5 5 5 2 3 4 3 4 4 104.6508 104.6508 133.4651 100.374 104.6508 104.6508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 1 1 1 2 5 5 5 5 3 4 4 4 2 2 3 3 108.2781 -127.4435 127.4435 -105.113 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00162 0.02671 0.05246 0.05916 0.08066 0.10754 0.13844 0.51529 0.57906 Angle between quadratic step and forces= 34.26 degrees. 1 2 0.00065950 0.00000020 0.00000018 0.00000002 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 D2 D3 D4 2.42763 4.70971 4.70971 2.42763 1.82650 1.82650 2.32941 1.75186 1.82650 1.82650 1.88981 -2.22431 2.22431 -1.83457 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00005 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00057 -0.00057 0.00003 -0.00012 -0.00012 -0.00007 0.00089 -0.00012 -0.00012 0.00014 0.00045 -0.00045 -0.00089 0.00003 -0.00057 -0.00057 0.00003 -0.00012 -0.00012 -0.00007 0.00089 -0.00012 -0.00012 0.00014 0.00045 -0.00045 -0.00089 2.42766 4.70914 4.70914 2.42766 1.82638 1.82638 2.32933 1.75275 1.82638 1.82638 1.88995 -2.22386 2.22386 -1.83546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000023 0.001152 0.000659 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.745742e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 2 3 4 5 5 5 5 1.2846 2.4923 2.4923 1.2846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 1 1 1 2 2 3 5 5 5 5 5 5 2 3 4 3 4 4 104.6508 104.6508 133.4651 100.374 104.6508 104.6508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 1 1 1 5 5 5 3 4 4 2 2 3 108.2781 -127.4435 127.4435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 3.079174 0.000000 3.079174 3.828817 0.000000 2.360332 3.079174 3.079174 0.000000 1.284645 2.492271 2.492271 1.284645 0.000000 BF2Xe2(1+) C2V 4 C2V 4 C2V 4 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,1,4,2,3/E:(2,3)(4,5)/CRV:1.4/rA:5nFXeXeFB4/rB:;s2;;s1s2s3s4;/rC:0,1.1802,1.7533;1.9144,0,-.3499;-1.9144,0,-.3499;0,-1.1802,1.7533;0,0,1.2459; 2.3112756 0.4955820 0.4462179 (B2)|(A1)|(B1)|(A1)|(A1)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B1) (A1)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B1)|(A2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B1)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A2)|(B1)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B2)|(A2)|(B1)|(A1)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1) 1 -880.026866339 0.5249418211e-01 0.2268152998e+00 0.5249418211e-01 -0.2757778674e+00 -0.1093422097e+01 -0.2757778674e+00 0.1154037982e+01 -0.1644977832e+01 -0.88167184417131e+03 IDoAtm=11111 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=219294473. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 18. 15 vectors produced by pass 0 Test12= 3.21D-14 5.56D-09 XBig12= 2.31D+01 2.69D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.21D-14 5.56D-09 XBig12= 1.29D+00 3.17D-01. 15 vectors produced by pass 2 Test12= 3.21D-14 5.56D-09 XBig12= 6.94D-02 4.67D-02. 15 vectors produced by pass 3 Test12= 3.21D-14 5.56D-09 XBig12= 1.99D-03 1.16D-02. 15 vectors produced by pass 4 Test12= 3.21D-14 5.56D-09 XBig12= 4.61D-05 1.75D-03. 15 vectors produced by pass 5 Test12= 3.21D-14 5.56D-09 XBig12= 5.99D-07 1.46D-04. 15 vectors produced by pass 6 Test12= 3.21D-14 5.56D-09 XBig12= 4.16D-09 1.72D-05. 13 vectors produced by pass 7 Test12= 3.21D-14 5.56D-09 XBig12= 4.35D-11 1.47D-06. 3 vectors produced by pass 8 Test12= 3.21D-14 5.56D-09 XBig12= 5.50D-13 1.72D-07. 3 vectors produced by pass 9 Test12= 3.21D-14 5.56D-09 XBig12= 5.66D-15 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 124 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. 0.5249418211e-01 0.2268152998e+00 0.5249418211e-01 -0.2757778674e+00 -0.1093422097e+01 -0.2757778674e+00 0.1632056166e+01 -0.1644977832e+01 -0.88167184417131e+03 IDoAtm=11111 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=3.05D-03 Max=1.17D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.31D-04 Max=1.69D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.51D-04 Max=3.78D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.30D-05 Max=1.25D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.94D-05 Max=2.83D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.08D-06 Max=2.51D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.54D-06 Max=3.98D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.37D-07 Max=9.20D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.96D-08 Max=1.46D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.95D-08 Max=4.49D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=6.65D-09 Max=1.40D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.76D-09 Max=3.24D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.11D-10 Max=3.84D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=3.55D-11 Max=9.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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 PT8607.700S 2021-04-27T14:01:02.000 -26.55327 -26.55326 -8.62833 -8.62833 -8.03427 -6.36443 -6.36443 -6.36079 -6.36079 -6.36061 -6.36061 -2.89535 -2.89535 -2.89378 -2.89378 -2.89357 -2.89356 -2.88952 -2.88952 -2.88951 -2.88951 -1.88409 -1.86719 -1.24850 -1.23614 -1.04850 -1.01004 -0.96016 -0.95838 -0.90281 -0.89468 -0.73228 -0.68198 -0.67951 -0.67331 -0.66545 -0.65422 -0.13243 -0.03419 -0.02808 0.00800 0.01690 0.02307 0.08799 0.11143 0.11370 0.11428 0.12449 0.13241 0.14704 0.14889 0.15508 0.17593 0.17764 0.21382 0.23219 0.25246 0.27294 0.33464 0.33920 0.39308 0.47174 0.47809 0.51019 0.56452 0.58615 0.58690 0.62432 0.62487 0.64597 0.70655 0.73493 0.74078 0.74220 0.81283 0.82992 0.87827 0.91995 0.92263 0.92333 0.93266 0.93361 0.93389 0.93536 0.94829 0.97618 0.99669 1.01831 1.02909 1.05562 1.18466 1.19673 1.27824 1.28053 1.36940 1.37293 1.38412 1.45363 1.46261 1.46651 1.48780 1.50236 1.51096 1.51892 1.53523 1.54258 1.58852 1.59688 1.64054 1.67111 1.68667 1.85481 1.86102 1.88943 1.89020 1.90131 1.91156 1.92046 2.10432 2.20709 2.23052 2.32679 2.35825 2.42051 2.44530 2.55197 2.79166 2.89471 2.95390 2.96141 3.02199 3.05553 3.41322 3.41586 3.41735 3.41760 3.41763 3.42136 3.44344 3.45106 3.47644 3.49965 3.53504 3.53735 3.65251 3.67986 3.71977 3.77890 3.81892 4.03769 4.21475 4.28925 4.58987 4.69499 4.99530 5.03416 7.13035 7.13064 7.14607 7.14792 7.23777 7.25015 7.26369 7.27021 7.35624 7.36404 7.38124 7.52054 7.63691 7.67955 8.71440 8.72780 8.77311 8.79799 9.15517 9.17802 9.22919 9.24763 9.38902 9.49670 15.88474 34.45320 34.45394 34.45582 34.45851 34.59211 34.61654 45.15494 45.20458 58.69824 58.83879 109.08830 109.09572 1-A1. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F B -0.164016 0.344621 0.344621 -0.164016 0.638790 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 F Xe Xe F B -0.164016 0.344621 0.344621 -0.164016 0.638790 1.00000 78.949 0.000 48.020 -0.000 0.000 57.180 66.055 -0.000 52.670 0.000 -0.000 58.324 -0.0006 -0.0006 0.0011 0.3672 1.0093 2.9229 69.8450 73.2204 176.5352 1 2 3 4 5 6 7 8 9 A1|B1|A2|A1|B2|B1|A1|A1|B2 69.8450 73.2204 176.5352 176.6611 226.0747 362.9458 461.9259 1055.8260 1647.1455 79.7658 17.1627 19.8816 20.5652 17.8288 14.1616 14.4994 15.3487 12.3328 0.2293 0.0542 0.3651 0.3782 0.5369 1.0991 1.8228 10.0811 19.7141 0.2100 213.4106 0.0000 15.9726 0.6126 504.3211 167.7123 301.7357 254.1578 -0.00 0.02 -0.41 0.52 -0.00 0.07 -0.52 0.00 0.07 -0.00 -0.02 -0.41 -0.00 -0.00 -0.34 0.38 0.00 -0.00 -0.09 -0.00 0.09 -0.09 0.00 -0.09 0.38 -0.00 -0.00 0.82 -0.00 -0.00 0.70 -0.00 0.00 0.00 0.06 -0.00 -0.00 -0.06 -0.00 -0.70 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.55 0.09 -0.00 -0.10 -0.09 0.00 -0.10 0.00 0.02 0.55 -0.00 -0.00 0.60 0.00 0.22 0.58 0.00 -0.05 0.00 -0.00 -0.05 -0.00 0.00 0.22 -0.58 -0.00 0.47 -0.00 -0.41 -0.00 0.00 0.03 0.00 -0.04 0.03 -0.00 0.04 -0.41 0.00 -0.00 0.81 0.00 -0.00 -0.00 0.41 -0.22 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.41 -0.22 0.00 0.00 0.75 -0.00 -0.47 -0.22 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.47 -0.22 0.00 -0.00 0.68 0.00 -0.26 -0.11 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.26 0.11 0.00 0.91 0.00 9 54 54 9 5 298.150 1.00000 1 2 3 4 5 9 54 54 9 5 18.99840 131.90420 131.90420 18.99840 11.00931 312.81451 780.84205 3641.65997 4044.52868 1.0 0.0 0.0 -0.0 0.0 1.0 0.0 1.0 -0.0 asymmetric 2 0.11092 0.02378 0.02142 2.31128 0.49558 0.44622 25421.7 100.49 105.35 253.99 254.18 325.27 522.20 664.61 1519.10 2369.88 0.009683 0.016447 0.017392 -0.025072 -881.662162 -881.655397 -881.654453 -881.696916 10.321 18.688 89.372 0.000 0.000 0.000 0.889 2.981 43.117 0.889 2.981 29.443 8.543 12.726 16.812 1 0.598 1.968 4.158 2 0.599 1.967 4.065 3 0.628 1.871 2.365 4 0.628 1.871 2.363 5 0.650 1.801 1.910 6 0.737 1.549 1.109 7 0.820 1.335 0.761 0.340635e+12 11.532289 26.554077 0.968238e+16 15.985982 36.809084 0.258062e-02 -2.588276 -5.959726 1 0.295292e+01 0.470252 1.082796 2 0.281548e+01 0.449553 1.035133 3 0.113908e+01 0.056556 0.130225 4 0.113822e+01 0.056228 0.129469 5 0.872693e+00 -0.059138 -0.136171 6 0.504014e+00 -0.297557 -0.685150 7 0.367627e+00 -0.434592 -1.000685 0.733528e+02 1.865417 4.295281 1 0.349496e+01 0.543442 1.251321 2 0.335953e+01 0.526279 1.211802 3 0.174399e+01 0.241544 0.556176 4 0.174320e+01 0.241348 0.555724 5 0.150578e+01 0.177762 0.409311 6 0.120995e+01 0.082768 0.190580 7 0.112060e+01 0.049452 0.113868 0.100000e+01 0.000000 0.000000 0.217462e+09 8.337384 19.197537 0.606989e+06 5.783181 13.316266 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 -0.3529 0.3529 -45.1992 -65.5347 -60.8284 -0.0000 0.0000 -0.0000 11.9882 -8.3472 -3.6409 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -14.3961 0.0000 -0.0000 -15.8174 0.0000 -0.0000 -7.9513 0.0000 -1039.9155 -146.4619 -311.1287 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -214.9361 -232.1396 -81.6562 0.0000 0.0000 0.0000 (A1)|(B1)|(A1)|(A1)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(B2)|(A2)|(A1)|(B1)|(A2)|(A1)|(B1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B1)|(A2)|(A1)|(B2)|(A1)|(A2)|(B1)|(B1)|(B2)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A2)|(B1)|(A1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(A2)|(B2)|(B1)|(B2)|(A2)|(B1)|(A1)|(A1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(A1)|(B2)|(B1)|(A2)|(A1)|(B2)|(A2)|(B1)|(B2)|(A1)|(A2)|(B1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(A1)|(A2)|(B1)|(B2)|(A1)|(B2)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B1)|(A2)|(B2)|(A1)|(B2)|(A1)|(A1)|(B1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(A1) (B2)|(A1)|(B1)|(A1)|(A1)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(A2)|(B2)|(A2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A1)|(A1)|(B1)|(B2)|(A2)|(B1) 0 1-A1 -880.0268663 -881.6718442 6.671E-10 1.387E-5 0.0096826 0.0164473 C02V [C2(B1),SGV(F2),SGV'(Xe2)] 0. 0. -0.086868 -0.6090263 0. 0. 0. -0.6459713 -0.4288315 0. -0.2472265 -0.698419 -0.2757539 0. 0.2871825 0. 0.3821847 0. 0.4058136 0. 0.1115539 -0.2757538 0. -0.2871825 0. 0.3821847 0. -0.4058136 0. 0.1115539 -0.6090262 0. 0. 0. -0.6459713 0.4288316 0. 0.2472265 -0.698419 2.7695603 0. 0. 0. 1.5275733 0. 0. 0. 2.1737302 78.9486751|0.|48.0201183|0.|0.|57.1804406 0.000000000 -0.000012852 -0.000016118 0.000005365 -0.000000000 0.000027236 -0.000005365 0.000000000 0.000027236 0.000000000 0.000012852 -0.000016118 -0.000000000 -0.000000000 -0.000022236 311.39380639999996 AuxInfo=1/0/N:5,1,4,2,3/E:(2,3)(4,5)/CRV:1.4/rA:5nFXeXeFB4/rB:;s2;;s1s2s3s4;/rC:0,1.1802,1.7941;1.9144,0,-.3091;-1.9144,0,-.3091;0,-1.1802,1.7941;0,0,1.2867;