Gaussian 16 GINC-NODE9 CERPA Def2-TZVP EM64L-G16RevB.01 7-Jul-2025 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 9 9 C1[X(AlF2Xe2)] C1[X(AlF2Xe2)] UMP2-FC Gen FOpt #opt freq MP2/gen pseudo=read 327.5643444 1 3 AuxInfo=1/1/N:1;4;5;2,3/E:;;;(1,2)/rA:5nAl2XeXeFF/rB:;s2;s1;s1;/rC:-2.8258,-1.8592,-.0001;-.4118,1.4606,0;1.8302,-.6449,0;-3.2744,-.261,.0003;-1.1543,-1.9474,0;/R:/0/N:1,4,5;2,3/E:(2,3);(1,2)/CRV:1.2; g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2Xe2Al-T-9736860.kukulcan/Gau-14554.inp" -scrdir="/scratch/cerpa/F2Xe2Al-T-9736860.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 Add virtual bond connecting atoms F4 and Xe2 Dist= 6.31D+00. Add virtual bond connecting atoms F5 and Xe3 Dist= 6.15D+00. Berny optimization. R1 R2 R3 R4 R5 1 1 2 2 3 4 5 3 4 5 1.66 1.6738 3.0756 3.3404 3.2563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 4 3 2 1 1 1 2 3 4 5 5 4 5 2 3 108.6997 105.7754 66.7785 105.3432 153.4033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 5 4 4 3 2 1 1 2 2 3 4 5 3 4 5 2 3 5 1 1 0.0165 -0.0204 0.0055 -0.0168 0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00888 0.01807 0.03291 0.03573 0.04859 0.25000 0.25000 0.38740 0.40923 Linear search 1 2 0.00006490 0.00000000 0.00000001 0.00000000 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 D1 D2 D3 D4 D5 3.13690 3.16293 5.81212 6.31236 6.15353 1.89717 1.84613 1.16550 1.83859 2.67739 0.00029 -0.00036 0.00010 -0.00029 0.00011 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00004 0.00004 0.00005 0.00010 0.00012 0.00001 0.00001 -0.00005 -0.00009 -0.00006 0.00001 -0.00005 0.00010 0.00006 -0.00009 -0.00004 0.00004 0.00005 0.00010 0.00012 0.00001 0.00001 -0.00005 -0.00009 -0.00006 0.00001 -0.00005 0.00010 0.00006 3.13681 3.16289 5.81216 6.31240 6.15363 1.89728 1.84614 1.16551 1.83854 2.67730 0.00023 -0.00034 0.00005 -0.00020 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000014 0.000118 0.000065 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.169662e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 2 2 3 4 5 3 4 5 1.66 1.6738 3.0756 3.3404 3.2563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 4 3 2 1 1 1 2 3 4 5 5 4 5 2 3 108.6997 105.7754 66.7785 105.3432 153.4033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 5 4 4 3 1 1 2 2 4 5 3 4 2 3 5 1 0.0165 -0.0204 0.0055 -0.0168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 13 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 9 No pseudopotential on this center. 5 5 5 1.00e+00 60 F 0 0 0 0 0 327.5643444 AuxInfo=1/1/N:1;4;5;2,3/E:;;;(1,2)/rA:5nAl2XeXeFF/rB:;s2;s1;s1;/rC:-2.8258,-1.8592,-.0001;-.4118,1.4606,0;1.8302,-.6449,0;-3.2744,-.261,.0002;-1.1543,-1.9474,0;/R:/0/N:1,4,5;2,3/E:(2,3);(1,2)/CRV:1.2; 0.000000 4.104614 0.000000 4.811649 3.075641 0.000000 1.659977 3.340355 5.118955 0.000000 1.673751 3.487887 3.256306 2.708968 0.000000 AlF2Xe2(1+,3) C1 1 C1 1 C1 1 0 0 0 0 0 327.5643444 AuxInfo=1/1/N:1;4;5;2,3/E:;;;(1,2)/rA:5nAl2XeXeFF/rB:;s2;s1;s1;/rC:-2.8258,-1.8592,-.0001;-.4118,1.4606,0;1.8302,-.6449,0;-3.2744,-.261,.0002;-1.1543,-1.9474,0;/R:/0/N:1,4,5;2,3/E:(2,3);(1,2)/CRV:1.2; 1.0127510 0.5556222 0.3587838 0 0 0 0 0 327.5643444 AuxInfo=1/1/N:1;4;5;2,3/E:;;;(1,2)/rA:5nAl2XeXeFF/rB:;s2;s1;s1;/rC:-2.8258,-1.8592,-.0001;-.4118,1.4606,0;1.8302,-.6449,0;-3.2744,-.261,.0002;-1.1543,-1.9474,0;/R:/0/N:1,4,5;2,3/E:(2,3);(1,2)/CRV:1.2; 0.000000 4.104614 0.000000 4.811649 3.075641 0.000000 1.659977 3.340355 5.118955 0.000000 1.673751 3.487887 3.256306 2.708968 0.000000 AlF2Xe2(1+,3) C1 1 C1 1 C1 1 0 0 0 0 0 327.5643444 AuxInfo=1/1/N:1;4;5;2,3/E:;;;(1,2)/rA:5nAl2XeXeFF/rB:;s2;s1;s1;/rC:-2.8258,-1.8592,-.0001;-.4118,1.4606,0;1.8302,-.6449,0;-3.2744,-.261,.0002;-1.1543,-1.9474,0;/R:/0/N:1,4,5;2,3/E:(2,3);(1,2)/CRV:1.2; 1.0127510 0.5556222 0.3587838 18 -1097.23164847 2.0191 0.5142682809e-01 0.2160424345e+00 0.4924357209e-01 -0.2750783983e+00 -0.1059951351e+01 -0.2613528773e+00 0.1147481082e+01 -0.1596382627e+01 -0.10988280311012e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=402356796. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.41D-03 Max=4.48D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.96D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.06D-04 Max=3.29D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.39D-05 Max=9.75D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.92D-06 Max=2.62D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.87D-06 Max=1.71D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.00D-06 Max=4.98D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.74D-07 Max=1.78D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.52D-07 Max=2.96D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.65D-08 Max=1.56D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.67D-08 Max=4.18D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.06D-09 Max=4.24D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.68D-09 Max=1.52D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.48D-10 Max=2.78D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.51D-10 Max=6.65D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.90D-11 Max=2.06D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.38D-11 Max=6.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 iterations. End of Minotr F.D. properties file 721 does not exist. 1 Al 27 1.33705 779.25152 278.05632 259.93033 PT852.800S Mon Jul 7 13:49:22 2025 -58.66311 -26.39872 -26.38763 -8.64443 -8.64254 -6.38794 -6.38585 -6.37264 -6.37238 -6.37086 -6.37059 -5.07567 -3.39020 -3.38696 -3.38610 -2.91527 -2.91319 -2.91136 -2.91105 -2.90942 -2.90910 -2.89922 -2.89922 -2.89749 -2.89749 -1.68859 -1.67370 -1.27808 -1.24133 -0.84483 -0.80646 -0.78619 -0.77724 -0.77140 -0.75154 -0.74576 -0.69414 -0.68745 -0.66301 -0.65910 -0.64496 -0.48964 -0.08026 -0.00745 -0.00019 0.06893 0.07016 0.08373 0.08897 0.10224 0.11075 0.11582 0.12679 0.13971 0.14092 0.16552 0.17060 0.17179 0.17732 0.19796 0.19992 0.20906 0.21584 0.21819 0.23893 0.25531 0.28035 0.29989 0.36910 0.40265 0.41789 0.60232 0.65442 0.70975 0.71522 0.73188 0.74124 0.74508 0.77473 0.77697 0.78096 0.79790 0.83898 0.84446 0.84909 0.85503 0.86844 0.87757 0.89194 0.90497 0.92220 0.92251 0.92664 0.93169 0.93451 0.94451 0.94563 0.94804 0.94986 0.96927 0.97638 0.99908 1.06897 1.09352 1.21271 1.23897 1.30016 1.32588 1.37152 1.37733 1.41105 1.44335 1.44337 1.46529 1.47090 1.50282 1.55228 1.55708 1.56585 1.62950 1.64804 1.72388 1.98631 2.01407 2.15497 2.19390 2.20768 2.24272 2.30224 2.51377 2.55393 2.58825 2.63206 2.78730 2.89272 3.36956 3.37671 3.38007 3.39618 3.39732 3.40644 3.40669 3.40983 3.41098 3.41203 3.41947 3.43549 3.43636 3.52998 3.61334 3.62571 3.66932 3.73232 3.91706 4.03369 4.24152 4.31688 4.75857 4.98449 7.24960 7.25948 7.26115 7.26225 7.26839 7.27320 7.27358 7.28107 7.28168 7.28771 7.28802 7.29057 7.29316 7.30423 7.70965 8.75993 8.78395 8.80665 8.84048 8.97814 9.00458 9.02333 9.05242 9.13221 9.20564 9.70154 9.94280 10.20905 34.40101 34.40546 34.43064 34.43516 34.45368 34.53384 44.93521 45.13999 58.44476 58.46879 109.04505 109.07545 -58.65614 -26.39618 -26.38508 -8.63807 -8.63629 -6.37214 -6.37119 -6.37093 -6.37041 -6.36942 -6.36915 -5.06222 -3.38167 -3.38083 -3.37548 -2.90686 -2.90480 -2.90460 -2.90429 -2.90278 -2.90247 -2.89853 -2.89852 -2.89679 -2.89679 -1.68089 -1.66591 -1.22914 -1.18199 -0.82874 -0.78821 -0.77708 -0.77043 -0.75155 -0.74459 -0.68300 -0.67588 -0.65505 -0.65097 -0.64642 -0.30745 -0.11351 -0.03418 0.02033 0.02474 0.08057 0.08473 0.10202 0.10574 0.11738 0.11857 0.13185 0.14976 0.15060 0.17037 0.17240 0.17387 0.18411 0.19616 0.21482 0.22486 0.22798 0.23789 0.24972 0.26328 0.28200 0.30592 0.32314 0.38510 0.42743 0.44042 0.61808 0.67067 0.72204 0.72205 0.73763 0.75518 0.76174 0.78778 0.78828 0.80310 0.81104 0.85165 0.85985 0.86851 0.87631 0.88829 0.89303 0.91322 0.92115 0.93305 0.93306 0.93632 0.94034 0.95052 0.95663 0.95861 0.97210 0.97351 0.98207 0.98674 1.02598 1.07333 1.09890 1.22558 1.24602 1.33206 1.33303 1.37948 1.38168 1.41614 1.46378 1.47244 1.47385 1.48578 1.50585 1.56138 1.57281 1.58915 1.64834 1.67393 1.74583 2.00051 2.04721 2.15556 2.19759 2.21629 2.24488 2.30326 2.51749 2.55720 2.59354 2.63512 2.79155 2.89688 3.37384 3.38077 3.38412 3.39920 3.40034 3.40845 3.40962 3.41106 3.41115 3.41217 3.42024 3.44057 3.44142 3.53659 3.61395 3.62637 3.67215 3.73384 3.92343 4.03741 4.24599 4.32210 4.76662 4.99221 7.25194 7.26186 7.26234 7.26444 7.26970 7.27407 7.27517 7.28297 7.28323 7.28850 7.28867 7.29284 7.29430 7.30647 7.72275 8.76134 8.78491 8.80907 8.84168 8.98230 9.00866 9.02847 9.05649 9.13776 9.21239 9.70580 9.95270 10.21271 34.40624 34.40829 34.43250 34.43592 34.45447 34.54205 44.93759 45.14231 58.44645 58.47046 109.04526 109.07566 3-A. 0.796 -0.6053 0.0 -2.0E-4 -2.0E-4 1.0 0.6053 0.796 3.0E-4 -0.2786 -0.2776 0.5563 -38.767 -38.629 77.397 -13.833 -13.784 27.617 -12.931 -12.885 25.817 1 Al 27 -0.1304 19.387 6.918 6.467 -0.0001 -0.0000 1.0000 0.2568 -38.164 -13.618 -12.730 0.7383 -0.6744 0.0000 -0.1288 19.145 6.831 6.386 -0.0001 -0.0000 1.0000 0.2555 -37.977 -13.551 -12.668 0.7368 -0.6761 0.0000 -1.0E-4 -3.0E-4 1.0 0.9957 -0.0928 0.0 0.0928 0.9957 3.0E-4 -0.191 -0.1404 0.3313 -95.913 -70.498 166.41 -34.224 -25.155 59.379 -31.993 -23.515 55.509 4 F 19 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4325 -0.9291 -0.0006 1.0248 -50.9890 -56.3609 -66.6962 5.4078 0.0020 -0.0005 7.0263 1.6545 -8.6808 5.4078 0.0020 -0.0005 52.8770 35.2293 0.0010 -5.8030 -36.6564 -0.0040 8.8370 5.6260 0.0029 0.0017 -1386.5663 -760.7772 -74.4935 -2.8629 0.0089 -76.5313 -0.0129 -0.0029 -0.0045 -295.6091 -234.8136 -136.0687 -0.0098 -0.0103 -15.9986 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -1097.2316485 -1098.8280311 -1097.2349944 -1098.8299081 2.01911 2.00225 2.000138 8.103E-9 1.886E-5 C01 [X(Al1F2Xe2)] 0.2285081 -0.3129873 -0.0002253 0.000017862 0.000054309 0.000002282 0.000000451 -0.000000463 0.000000610 0.000001650 0.000003321 0.000000102 -0.000004479 -0.000037230 -0.000001440 -0.000015484 -0.000019937 -0.000001554 327.5643444 AuxInfo=1/1/N:1;4;5;2,3/E:;;;(1,2)/rA:5nAl2XeXeFF/rB:;s2;s1;s1;/rC:-2.8258,-1.8592,-.0001;-.4118,1.4606,0;1.8302,-.6449,0;-3.2744,-.261,.0002;-1.1543,-1.9474,0;/R:/0/N:1,4,5;2,3/E:(2,3);(1,2)/CRV:1.2; Gaussian 16 GINC-NODE9 CERPA Def2-TZVP EM64L-G16RevB.01 9 C1[X(AlF2Xe2)] UMP2-FC Gen Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk UMP2(FC)/ChkBas Freq 0 0 0 0 0 327.5643444 AuxInfo=1/1/N:1;4;5;2,3/E:;;;(1,2)/rA:5nAl2XeXeFF/rB:;s2;s1;s1;/rC:-2.8258,-1.8592,-.0001;-.4118,1.4606,0;1.8302,-.6449,0;-3.2744,-.261,.0002;-1.1543,-1.9474,0;/R:/0/N:1,4,5;2,3/E:(2,3);(1,2)/CRV:1.2; Def2-TZVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 3 Berny optimization. R1 R2 R3 R4 R5 1 1 2 2 3 4 5 3 4 5 1.66 1.6738 3.0756 3.3404 3.2563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 4 3 2 1 1 1 2 3 4 5 5 4 5 2 3 108.6997 105.7754 66.7785 105.3432 153.4033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 5 4 4 3 2 1 1 2 2 3 4 5 3 4 5 2 3 5 1 1 0.0165 -0.0204 0.0055 -0.0168 0.006 calculate D2E/DX2 analytically|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. 0.00063 0.00241 0.00397 0.00416 0.01181 0.04270 0.08702 0.25163 0.28129 Angle between quadratic step and forces= 67.21 degrees. 1 2 0.00047405 0.00000015 0.00000017 0.00000006 R1 R2 R3 R4 R5 A1 A2 A3 A4 A5 D1 D2 D3 D4 D5 3.13690 3.16293 5.81212 6.31236 6.15353 1.89717 1.84613 1.16550 1.83859 2.67739 0.00029 -0.00036 0.00010 -0.00029 0.00011 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00009 -0.00003 -0.00052 0.00104 0.00035 -0.00003 0.00025 0.00026 -0.00083 -0.00029 0.00036 -0.00010 0.00029 -0.00011 -0.00012 -0.00009 -0.00003 -0.00052 0.00104 0.00035 -0.00003 0.00025 0.00026 -0.00083 -0.00029 0.00036 -0.00010 0.00029 -0.00011 3.13678 3.16284 5.81209 6.31183 6.15456 1.89752 1.84610 1.16576 1.83885 2.67656 0.00000 0.00000 0.00000 -0.00000 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000014 0.001478 0.000474 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.739131e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 1 1 2 2 3 4 5 3 4 5 1.66 1.6738 3.0756 3.3404 3.2563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 4 3 2 1 1 1 2 3 4 5 5 4 5 2 3 108.6997 105.7754 66.7785 105.3432 153.4033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 5 4 4 3 1 1 2 2 4 5 3 4 2 3 5 1 0.0165 -0.0204 0.0055 -0.0168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 4.104614 0.000000 4.811649 3.075641 0.000000 1.659977 3.340355 5.118955 0.000000 1.673751 3.487887 3.256306 2.708968 0.000000 AlF2Xe2(1+,3) C1 1 C1 1 C1 1 0 0 0 0 0 327.5643444 AuxInfo=1/1/N:1;4;5;2,3/E:;;;(1,2)/rA:5nAl2XeXeFF/rB:;s2;s1;s1;/rC:-2.8258,-1.8592,-.0001;-.4118,1.4606,0;1.8302,-.6449,0;-3.2744,-.261,.0002;-1.1543,-1.9474,0;/R:/0/N:1,4,5;2,3/E:(2,3);(1,2)/CRV:1.2; 1.0127510 0.5556222 0.3587838 1 -1097.23164847 2.0191 0.5142682915e-01 0.2160424343e+00 0.4924357114e-01 -0.2750783999e+00 -0.1059951351e+01 -0.2613528758e+00 0.1147481082e+01 -0.1596382626e+01 -0.10988280311008e+04 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=402356796. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 18. 15 vectors produced by pass 0 Test12= 7.20D-14 5.56D-09 XBig12= 6.75D+01 5.60D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 7.20D-14 5.56D-09 XBig12= 7.80D+00 1.25D+00. 15 vectors produced by pass 2 Test12= 7.20D-14 5.56D-09 XBig12= 9.20D-01 2.13D-01. 15 vectors produced by pass 3 Test12= 7.20D-14 5.56D-09 XBig12= 3.82D-02 7.52D-02. 15 vectors produced by pass 4 Test12= 7.20D-14 5.56D-09 XBig12= 1.04D-03 7.15D-03. 15 vectors produced by pass 5 Test12= 7.20D-14 5.56D-09 XBig12= 1.90D-05 1.21D-03. 15 vectors produced by pass 6 Test12= 7.20D-14 5.56D-09 XBig12= 4.46D-07 1.54D-04. 14 vectors produced by pass 7 Test12= 7.20D-14 5.56D-09 XBig12= 8.67D-09 1.23D-05. 9 vectors produced by pass 8 Test12= 7.20D-14 5.56D-09 XBig12= 1.97D-10 4.07D-06. 5 vectors produced by pass 9 Test12= 7.20D-14 5.56D-09 XBig12= 3.88D-12 3.74D-07. 3 vectors produced by pass 10 Test12= 7.20D-14 5.56D-09 XBig12= 7.89D-14 6.73D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 136 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. 0.5142682915e-01 0.2160424343e+00 0.4924357114e-01 -0.2750783999e+00 -0.1059951351e+01 -0.2613528758e+00 0.1622783309e+01 -0.1596382626e+01 -0.10988280311008e+04 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=1.41D-03 Max=4.48D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.96D-04 Max=1.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.06D-04 Max=3.29D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.39D-05 Max=9.75D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.92D-06 Max=2.62D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.87D-06 Max=1.71D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.00D-06 Max=4.98D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.74D-07 Max=1.78D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.52D-07 Max=2.96D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.65D-08 Max=1.56D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.67D-08 Max=4.18D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.06D-09 Max=4.24D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.68D-09 Max=1.52D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.48D-10 Max=2.78D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.51D-10 Max=6.65D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.90D-11 Max=2.06D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=3.38D-11 Max=6.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 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 92.520 -23.011 83.842 -0.000 -0.003 63.349 77.465 -21.317 74.447 -0.000 -0.002 58.445 1 Al 27 1.33705 779.25157 278.05634 259.93035 PT55048.700S Mon Jul 7 15:57:59 2025 -58.66311 -26.39872 -26.38763 -8.64443 -8.64254 -6.38794 -6.38585 -6.37264 -6.37238 -6.37086 -6.37059 -5.07567 -3.39020 -3.38696 -3.38610 -2.91527 -2.91319 -2.91136 -2.91105 -2.90942 -2.90910 -2.89922 -2.89922 -2.89749 -2.89749 -1.68859 -1.67370 -1.27808 -1.24133 -0.84483 -0.80646 -0.78619 -0.77724 -0.77140 -0.75154 -0.74576 -0.69414 -0.68745 -0.66301 -0.65910 -0.64496 -0.48964 -0.08026 -0.00745 -0.00019 0.06893 0.07016 0.08373 0.08897 0.10224 0.11075 0.11582 0.12679 0.13971 0.14092 0.16552 0.17060 0.17179 0.17732 0.19796 0.19992 0.20906 0.21584 0.21819 0.23893 0.25531 0.28035 0.29989 0.36910 0.40265 0.41789 0.60232 0.65442 0.70975 0.71522 0.73188 0.74124 0.74508 0.77473 0.77697 0.78096 0.79790 0.83898 0.84446 0.84909 0.85503 0.86844 0.87757 0.89194 0.90497 0.92220 0.92251 0.92664 0.93169 0.93451 0.94451 0.94563 0.94804 0.94986 0.96927 0.97638 0.99908 1.06897 1.09352 1.21271 1.23897 1.30016 1.32588 1.37152 1.37733 1.41105 1.44335 1.44337 1.46529 1.47090 1.50282 1.55228 1.55708 1.56585 1.62950 1.64804 1.72388 1.98631 2.01407 2.15497 2.19390 2.20768 2.24272 2.30224 2.51377 2.55393 2.58825 2.63206 2.78730 2.89272 3.36956 3.37671 3.38007 3.39618 3.39732 3.40644 3.40669 3.40983 3.41098 3.41203 3.41947 3.43549 3.43636 3.52998 3.61334 3.62571 3.66932 3.73232 3.91706 4.03369 4.24152 4.31688 4.75857 4.98449 7.24960 7.25948 7.26115 7.26225 7.26839 7.27320 7.27358 7.28107 7.28168 7.28771 7.28802 7.29057 7.29316 7.30423 7.70965 8.75993 8.78395 8.80665 8.84048 8.97814 9.00458 9.02333 9.05242 9.13221 9.20564 9.70154 9.94280 10.20905 34.40101 34.40546 34.43064 34.43516 34.45368 34.53384 44.93521 45.13999 58.44476 58.46879 109.04505 109.07545 -58.65614 -26.39618 -26.38508 -8.63807 -8.63629 -6.37214 -6.37119 -6.37093 -6.37041 -6.36942 -6.36915 -5.06222 -3.38167 -3.38083 -3.37548 -2.90686 -2.90480 -2.90460 -2.90429 -2.90278 -2.90247 -2.89853 -2.89852 -2.89679 -2.89679 -1.68089 -1.66591 -1.22914 -1.18199 -0.82874 -0.78821 -0.77708 -0.77043 -0.75155 -0.74459 -0.68300 -0.67588 -0.65505 -0.65097 -0.64642 -0.30745 -0.11351 -0.03418 0.02033 0.02474 0.08057 0.08473 0.10202 0.10574 0.11738 0.11857 0.13185 0.14976 0.15060 0.17037 0.17240 0.17387 0.18411 0.19616 0.21482 0.22486 0.22798 0.23789 0.24972 0.26328 0.28200 0.30592 0.32314 0.38510 0.42743 0.44042 0.61808 0.67067 0.72204 0.72205 0.73763 0.75518 0.76174 0.78778 0.78828 0.80310 0.81104 0.85165 0.85985 0.86851 0.87631 0.88829 0.89303 0.91322 0.92115 0.93305 0.93306 0.93632 0.94034 0.95052 0.95663 0.95861 0.97210 0.97351 0.98207 0.98674 1.02598 1.07333 1.09890 1.22558 1.24602 1.33206 1.33303 1.37948 1.38168 1.41614 1.46378 1.47244 1.47385 1.48578 1.50585 1.56138 1.57281 1.58915 1.64834 1.67393 1.74583 2.00051 2.04721 2.15556 2.19759 2.21629 2.24488 2.30326 2.51749 2.55720 2.59354 2.63512 2.79155 2.89688 3.37384 3.38077 3.38412 3.39920 3.40034 3.40845 3.40962 3.41106 3.41115 3.41217 3.42024 3.44057 3.44142 3.53659 3.61395 3.62637 3.67215 3.73384 3.92343 4.03741 4.24599 4.32210 4.76662 4.99221 7.25194 7.26186 7.26234 7.26444 7.26970 7.27407 7.27517 7.28297 7.28323 7.28850 7.28867 7.29284 7.29430 7.30647 7.72275 8.76134 8.78491 8.80907 8.84168 8.98230 9.00866 9.02847 9.05649 9.13776 9.21239 9.70580 9.95270 10.21271 34.40624 34.40829 34.43250 34.43592 34.45447 34.54205 44.93759 45.14231 58.44645 58.47046 109.04526 109.07566 3-A. 0.796 -0.6053 0.0 -2.0E-4 -2.0E-4 1.0 0.6053 0.796 3.0E-4 -0.2786 -0.2776 0.5563 -38.767 -38.629 77.397 -13.833 -13.784 27.617 -12.931 -12.885 25.817 1 Al 27 -0.1304 19.387 6.918 6.467 -0.0001 -0.0000 1.0000 0.2568 -38.164 -13.618 -12.730 0.7383 -0.6744 0.0000 -0.1288 19.145 6.831 6.386 -0.0001 -0.0000 1.0000 0.2555 -37.977 -13.551 -12.668 0.7368 -0.6761 0.0000 -1.0E-4 -3.0E-4 1.0 0.9957 -0.0928 0.0 0.0928 0.9957 3.0E-4 -0.191 -0.1404 0.3313 -95.913 -70.498 166.411 -34.224 -25.155 59.379 -31.993 -23.515 55.509 4 F 19 -0.0017 -0.0015 -0.0008 0.4812 0.8320 1.2383 27.3576 31.3660 58.3816 1 2 3 4 5 6 7 8 9 A|A|A|A|A|A|A|A|A 27.3574 31.3660 58.3816 73.7473 102.3902 133.4681 268.8736 757.0378 843.6694 20.7736 40.3549 21.5859 24.8985 21.9542 130.9343 20.6249 21.1079 22.1431 0.0092 0.0234 0.0433 0.0798 0.1356 1.3742 0.8785 7.1274 9.2861 0.1759 0.4342 3.5867 2.8285 14.4023 0.0615 53.8068 133.9573 110.9037 -0.00 0.00 -0.07 0.00 0.00 -0.09 -0.00 -0.00 0.09 -0.00 -0.00 0.74 0.00 0.00 -0.66 0.29 -0.34 0.00 0.10 0.29 -0.00 -0.26 -0.10 -0.00 0.44 -0.30 -0.00 0.27 -0.51 0.00 -0.01 0.23 0.00 -0.10 -0.09 -0.00 0.01 0.04 0.00 0.70 0.45 0.00 -0.06 -0.48 -0.00 0.49 0.22 -0.00 -0.10 -0.06 0.00 -0.10 -0.09 -0.00 0.17 0.13 0.00 0.52 0.60 0.00 -0.00 -0.00 0.60 0.00 0.00 0.03 -0.00 -0.00 0.01 0.00 0.00 -0.48 0.00 0.00 -0.64 -0.02 0.02 0.00 -0.51 0.48 -0.00 0.52 -0.47 0.00 0.00 0.03 -0.00 -0.03 -0.08 -0.00 -0.28 -0.35 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.62 -0.11 0.00 -0.25 0.59 0.00 -0.40 -0.32 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.13 0.48 0.00 0.70 -0.03 0.00 0.42 -0.46 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.19 0.63 0.00 -0.42 0.03 -0.00 13 54 54 9 9 298.150 1.00000 1 2 3 4 5 13 54 54 9 9 26.98154 131.90420 131.90420 18.99840 18.99840 328.78675 1782.01872 3248.14446 5030.16317 0.99621 0.08703 -0.0 -0.08703 0.99621 0.0 0.0 -0.0 1.0 asymmetric 1 0.04860 0.02667 0.01722 1.01275 0.55562 0.35878 13734.9 39.36 45.13 84.00 106.11 147.32 192.03 386.85 1089.21 1213.85 0.005231 0.013447 0.014391 -0.035895 -1098.822800 -1098.814584 -1098.813640 -1098.863926 8.438 20.773 105.835 0.000 0.000 2.183 0.889 2.981 43.266 0.889 2.981 31.743 6.661 14.811 28.642 1 0.593 1.984 6.012 2 0.594 1.983 5.741 3 0.596 1.974 4.511 4 0.599 1.966 4.051 5 0.604 1.947 3.408 6 0.613 1.920 2.895 7 0.673 1.730 1.603 0.323840e+17 16.510330 38.016440 0.825232e+19 18.916576 43.557026 0.238492e+02 1.377473 3.171749 1 0.756921e+01 0.879051 2.024089 2 0.660036e+01 0.819568 1.887125 3 0.353777e+01 0.548730 1.263497 4 0.279515e+01 0.446406 1.027887 5 0.200343e+01 0.301774 0.694860 6 0.152610e+01 0.183583 0.422715 7 0.719193e+00 -0.143155 -0.329626 0.607741e+04 3.783719 8.712335 1 0.808571e+01 0.907718 2.090098 2 0.711928e+01 0.852436 1.962806 3 0.407293e+01 0.609907 1.404363 4 0.333952e+01 0.523684 1.205828 5 0.256488e+01 0.409067 0.941912 6 0.210592e+01 0.323442 0.744753 7 0.137592e+01 0.138594 0.319124 0.300000e+01 0.477121 1.098612 0.234329e+09 8.369825 19.272235 0.193157e+07 6.285910 14.473844 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4325 -0.9291 -0.0006 1.0248 -50.9890 -56.3609 -66.6962 5.4078 0.0020 -0.0005 7.0263 1.6545 -8.6808 5.4078 0.0020 -0.0005 52.8770 35.2293 0.0010 -5.8030 -36.6564 -0.0040 8.8370 5.6260 0.0029 0.0017 -1386.5663 -760.7772 -74.4935 -2.8629 0.0089 -76.5313 -0.0129 -0.0029 -0.0045 -295.6091 -234.8136 -136.0687 -0.0098 -0.0103 -15.9986 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 3-A -1097.2316485 -1098.8280311 -1097.2349944 -1098.8299081 2.01911 2.00225 2.000138 9.59E-10 1.886E-5 0.0052313 0.0134468 C01 [X(Al1F2Xe2)] 0.228508 -0.3129873 -0.0002253 1.5658562 0.123173 0.0000802 0.1631235 1.4276254 0.0002379 0.0000973 0.0002393 0.5260167 0.5387706 0.0549038 -0.0000101 0.0920366 0.5221183 -0.0000067 -0.0000182 -0.0000022 0.4440984 0.5579732 0.0574673 0.0000001 0.0301639 0.4948584 0.0000005 0.0000026 0.0000004 0.4551526 -0.5860997 -0.0828266 -0.0000197 -0.0212553 -0.9103421 -0.0001607 0.0000165 -0.0001732 -0.2199432 -1.0765003 -0.1527174 -0.0000505 -0.2640687 -0.53426 -0.0000711 -0.0000982 -0.0000643 -0.2053245 92.5195445|-23.0106227|83.8420432|-0.0003486|-0.0025999|63.3485783 0.000017867 0.000054308 0.000002281 0.000000451 -0.000000462 0.000000610 0.000001649 0.000003320 0.000000102 -0.000004480 -0.000037228 -0.000001440 -0.000015488 -0.000019937 -0.000001554 327.5643444 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