Gaussian 16 GINC-NODE43 CERPA Def2-TZVP EM64L-G16RevB.01 20-Apr-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 3 3 C2V[C2(XeTl),SGV(F2)] C2V[C2(XeTl),SGV(F2)] RMP2-FC Gen FOpt # opt freq MP2/gen pseudo=read 373.6731064 1 1 AuxInfo=1/1/N:1;2;4;3/rA:4nFFXeTl/rB:;;s1s2s3;/rC:-1.8848,0,-1.2188;1.8848,0,-1.2188;0,0,1.9997;0,0,-1.0609;/R:/0/N:1,2,4,3/E:(1,2) g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2XeTl-8429769.kukulcan/Gau-3235.inp" -scrdir="/scratch/cerpa/F2XeTl-8429769.kukulcan/" NprocShared=5 Mem=58GB # 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 2 3 4 4 4 1.8914 1.8914 3.0605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 1 2 4 4 3 3 94.7903 94.7903 estimate D2E/DX2|estimate D2E/DX2 A3 A4 1 1 4 4 2 2 3 3 -1 -2 189.5806 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 3 2 4 1 180.0 estimate|D2E/DX2 Berny optimization. local minimum Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.02448 0.08413 0.25000 0.27155 0.32622 -3.15782686e-08 R1 R2 R3 A1 A2 A3 A4 D1 3.58473 3.58473 5.75167 1.64189 1.64189 3.28378 3.14159 3.14159 0.00005 0.00005 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00064 0.00009 0.00009 0.00019 0.00000 0.00000 0.00017 0.00017 0.00006 0.00006 0.00006 0.00011 -0.00000 0.00000 0.00019 0.00019 -0.00058 0.00015 0.00015 0.00030 0.00000 0.00000 3.58491 3.58491 5.75109 1.64204 1.64204 3.28408 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000028 0.000418 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.578914e-08 Optimization completed. -- Stationary point found. R1 R2 R3 1 2 3 4 4 4 1.897 1.897 3.0437 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 1 2 4 4 3 3 94.0734 94.0734 -DE/DX = 0.0|-DE/DX = 0.0 A3 A4 1 1 4 4 2 2 3 3 -1 -2 188.1468 -DE/DX = 0.0|-DE/DX = 0.0 180.0 1 (5D, 7F) 1 9 No pseudopotential on this center. 2 9 No pseudopotential on this center. 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 81 21 F and up 2 2 2 2 5.6263990 5.5489520 2.8749460 2.8214510 15.82548800 21.10402100 2.91512700 3.89690300 0.00000000 0.00000000 0.00000000 0.00000000 S - F 2 2 2 2 2 2 12.1678050 8.2949090 5.6263990 5.5489520 2.8749460 2.8214510 281.28466300 62.43425100 -15.82548800 -21.10402100 -2.91512700 -3.89690300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 2 2 2 2 2 2 2 2 7.1514920 5.1728650 9.8910720 9.0033910 5.6263990 5.5489520 2.8749460 2.8214510 4.63340800 9.34175600 72.29925300 144.55803700 -15.82548800 -21.10402100 -2.91512700 -3.89690300 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 7.1302180 6.9269060 5.4175700 5.1386810 5.6263990 5.5489520 2.8749460 2.8214510 35.94303900 53.90959300 10.38193900 15.58382200 -15.82548800 -21.10402100 -2.91512700 -3.89690300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4 4 3 1.78e+00 60 F 0 0 0 0 373.6731064 AuxInfo=1/1/N:1;2;4;3/rA:4nFFXeTl/rB:;;s1s2s3;/rC:-1.8848,0,-1.2188;1.8848,0,-1.2188;0,0,1.9997;0,0,-1.0609;/R:/0/N:1,2,4,3/E:(1,2) 0.000000 3.769605 0.000000 3.729775 3.729775 0.000000 1.891409 1.891409 3.060550 0.000000 F2TlXe(1+) C2V 4 C2V 4 C2 2 0 0 0 0 373.6731064 AuxInfo=1/1/N:1;2;4;3/rA:4nFFXeTl/rB:;;s1s2s3;/rC:0,1.8848,1.2196;0,-1.8848,1.2196;0,0,-1.9989;0,0,1.0616;/R:/0/N:1,2,4,3/E:(1,2) 3.7440226 0.6204163 0.5322225 -26.49864 -26.49864 -8.61408 -6.34945 -6.34695 -6.34666 -5.97305 -3.80417 -3.80246 -3.79952 -2.88012 -2.87913 -2.87880 -2.87603 -2.87602 -1.77328 -1.75331 -1.22760 -1.18311 -1.18105 -1.17646 -1.17486 -1.17259 -0.86316 -0.85456 -0.85348 -0.83501 -0.82593 -0.82041 -0.67343 -0.66087 -0.65850 -0.21428 -0.15548 -0.11683 -0.04988 -0.01942 -0.01580 0.05004 0.05740 0.05929 0.09602 0.10160 0.12642 0.12821 0.14590 0.15953 0.16938 0.18878 0.22912 0.24727 0.25305 0.30068 0.49733 0.50684 0.51381 0.55895 0.60034 0.60096 0.60361 0.60857 0.63025 0.63129 0.64463 0.72702 0.72912 0.75354 0.75717 0.77681 0.78658 0.79734 0.84084 0.84807 0.93856 0.94592 0.94616 0.94728 0.96245 0.97859 1.01249 1.06452 1.08740 1.14978 1.17003 1.37780 1.39437 1.49178 1.49613 1.51123 1.55904 1.58566 1.64929 1.98658 1.99838 2.07692 2.08442 2.13636 2.13769 2.15399 2.19168 2.23408 2.24799 2.27428 2.28142 2.35501 2.47046 2.62157 2.63845 2.81335 3.04858 3.42803 3.42804 3.43004 3.43007 3.44549 3.45418 3.48494 3.49416 3.54798 3.58450 3.61883 3.79475 3.86748 4.28338 4.28343 5.02415 7.16924 7.17649 7.17906 7.17922 7.17994 7.19736 7.19924 7.20316 7.20319 7.20415 7.20419 7.20465 7.20900 7.21440 8.67123 8.67744 8.69792 8.70040 8.77308 8.78840 8.93283 8.93680 9.07965 9.15337 34.45242 34.45788 34.53357 35.23570 35.91886 35.97587 36.68680 45.18462 58.36916 58.49794 109.10466 129.30260 1-A1. 0.0000 0.0000 0.9471 0.9471 -53.2040 -66.4726 -40.8423 -0.0000 0.0000 0.0000 0.3023 -12.9664 12.6640 -0.0000 0.0000 0.0000 0.0000 -0.0000 35.1095 0.0000 0.0000 19.2506 0.0000 0.0000 3.2640 -0.0000 -49.6016 -298.8719 -785.3924 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -53.8536 -149.5775 -205.8089 0.0000 0.0000 -0.0000 0 0 0 0 373.6731064 AuxInfo=1/1/N:1;2;4;3/rA:4nFFXeTl/rB:;;s1s2s3;/rC:-1.8922,0,-1.203;1.8922,0,-1.203;0,0,1.9754;0,0,-1.0683;/R:/0/N:1,2,4,3/E:(1,2) 0.000000 3.784326 0.000000 3.698990 3.698990 0.000000 1.896955 1.896955 3.043653 0.000000 F2TlXe(1+) C2V 4 C2V 4 C2 2 0 0 0 0 373.6731064 AuxInfo=1/1/N:1;2;4;3/rA:4nFFXeTl/rB:;;s1s2s3;/rC:0,1.8922,1.1931;0,-1.8922,1.1931;0,0,-1.9853;0,0,1.0584;/R:/0/N:1,2,4,3/E:(1,2) 3.7149500 0.6289162 0.5378601 = 3.34D-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)|(A1)|(B1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A1) (A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(A1)|(B1)|(B2)|(B2)|(A1)|(A2)|(A1)|(B1)|(A1)|(B2)|(B2)|(A1)|(A1)|(B1)|(A1)|(B1)|(B2)|(A1)|(B2)|(B1)|(A2)|(B2)|(A2)|(A1)|(B1)|(B2)|(A1)|(A2)|(B1)|(A1)|(B2)|(B1)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(A2)|(A1)|(B1)|(B1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(B1)|(A2)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(A1)|(A1)|(A2)|(A2)|(B2)|(B2)|(B1)|(A1)|(A2)|(B2)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1) 0.4913336254e-01 0.2097229180e+00 0.4913336254e-01 -0.2412196826e+00 -0.9775950662e+00 -0.2412196826e+00 0.1143673749e+01 -0.1460034431e+01 -0.69991008991005e+03 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=109338019. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.84D-03 Max=2.56D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.22D-03 Max=2.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.46D-04 Max=1.32D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.59D-04 Max=3.00D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.91D-05 Max=8.64D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.06D-05 Max=3.83D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.40D-06 Max=6.14D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=1.75D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.38D-07 Max=8.69D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.37D-08 Max=2.76D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.65D-08 Max=6.14D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.16D-09 Max=1.09D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.06D-09 Max=1.89D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=3.45D-10 Max=7.16D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=6.00D-11 Max=1.17D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=7.70D-12 Max=1.10D-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 9 9 54 81 -0.003101640 -0.000000000 0.000734930 0.003101640 0.000000000 0.000734930 0.000000000 0.000000000 -0.001038474 0.000000000 0.000000000 -0.000431385 0.003101640 0.001341178 0.4919087665e-01 0.2101070405e+00 0.4919087665e-01 -0.2412767883e+00 -0.9779827502e+00 -0.2412767883e+00 0.1143891950e+01 -0.1460536327e+01 -0.69991018073203e+03 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=109338019. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.87D-03 Max=2.64D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=2.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.50D-04 Max=1.38D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.59D-04 Max=3.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.93D-05 Max=8.78D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-05 Max=3.86D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.39D-06 Max=6.21D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=1.64D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.36D-07 Max=8.63D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.35D-08 Max=2.89D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.66D-08 Max=6.91D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.15D-09 Max=1.07D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.57D-10 Max=1.48D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.96D-10 Max=4.35D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=5.16D-11 Max=8.69D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. 0.4918992703e-01 0.2100742379e+00 0.4918992703e-01 -0.2412884414e+00 -0.9779817479e+00 -0.2412884414e+00 0.1143876782e+01 -0.1460558631e+01 -0.69991018232481e+03 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=109338019. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.86D-03 Max=2.64D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=2.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.49D-04 Max=1.38D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.59D-04 Max=3.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.93D-05 Max=8.78D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-05 Max=3.86D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.40D-06 Max=6.21D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=1.65D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.36D-07 Max=8.64D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.35D-08 Max=2.89D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.66D-08 Max=6.90D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.15D-09 Max=1.07D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.65D-10 Max=1.50D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.07D-10 Max=4.59D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=5.29D-11 Max=9.12D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. 8 -698.449588420 0.4919240947e-01 0.2100730710e+00 0.4919240947e-01 -0.2412982271e+00 -0.9779979251e+00 -0.2412982271e+00 0.1143878442e+01 -0.1460594379e+01 -0.69991018279919e+03 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=109338019. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.86D-03 Max=2.64D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=2.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.50D-04 Max=1.38D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.59D-04 Max=3.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.93D-05 Max=8.79D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-05 Max=3.86D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.41D-06 Max=6.22D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=1.66D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.37D-07 Max=8.67D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.37D-08 Max=2.90D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.66D-08 Max=6.89D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.16D-09 Max=1.07D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.75D-10 Max=1.53D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.19D-10 Max=4.85D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=5.42D-11 Max=9.51D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. End of Minotr F.D. properties file 721 does not exist. PT457.300S 2021-04-20T12:58:53.000 1-A1. Mulliken charges: 1 1 2 3 4 F F Xe Tl -0.389154 -0.389154 0.198959 1.579349 1.00000 -26.49797 -26.49797 -8.61469 -6.35008 -6.34756 -6.34726 -5.97321 -3.80439 -3.80269 -3.79951 -2.88075 -2.87976 -2.87941 -2.87663 -2.87662 -1.77140 -1.75182 -1.22873 -1.18278 -1.18071 -1.17625 -1.17510 -1.17263 -0.86214 -0.85392 -0.85228 -0.83359 -0.82530 -0.81999 -0.67392 -0.66153 -0.65901 -0.21589 -0.15578 -0.11649 -0.04963 -0.01964 -0.01604 0.05014 0.05688 0.05975 0.09427 0.10145 0.12705 0.12725 0.14558 0.15957 0.16950 0.18870 0.22922 0.24811 0.25382 0.30052 0.49724 0.50499 0.51331 0.56127 0.60012 0.60145 0.60306 0.61292 0.62766 0.63157 0.64551 0.72657 0.72870 0.75259 0.75696 0.77648 0.78584 0.79690 0.84235 0.84616 0.93895 0.94534 0.94560 0.94690 0.96223 0.98053 1.00951 1.06417 1.08895 1.14711 1.17301 1.37788 1.39497 1.49137 1.49694 1.51514 1.55994 1.58523 1.64904 1.98652 2.00016 2.07812 2.08465 2.13555 2.13801 2.15118 2.20330 2.23554 2.25223 2.26979 2.28236 2.34307 2.46601 2.62463 2.64281 2.80970 3.04814 3.42705 3.42765 3.42942 3.42946 3.44616 3.45620 3.48801 3.49413 3.54894 3.58489 3.61582 3.78278 3.86537 4.28144 4.28679 5.02805 7.17040 7.17788 7.18020 7.18035 7.18113 7.19831 7.20026 7.20429 7.20431 7.20526 7.20529 7.20602 7.21046 7.21497 8.67194 8.67845 8.69865 8.70094 8.77114 8.78321 8.93491 8.93633 9.07724 9.15000 34.45209 34.45794 34.53606 35.23142 35.91813 35.97410 36.68224 45.18859 58.36656 58.50155 109.10475 129.30070 1-A1. Mulliken charges: 1 1 2 3 4 F F Xe Tl -0.390359 -0.390359 0.200646 1.580072 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 1.0001 1.0001 -53.1978 -66.5873 -40.7083 -0.0000 0.0000 -0.0000 0.3000 -13.0895 12.7895 -0.0000 0.0000 -0.0000 0.0000 -0.0000 35.5467 0.0000 -0.0000 19.1946 0.0000 0.0000 3.3221 -0.0000 -49.5742 -301.2444 -772.8303 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -54.1629 -147.3782 -203.5001 -0.0000 0.0000 -0.0000 (A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(B2)|(A2)|(A1)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B2)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1) (A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(B2)|(A2)|(A1)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B2)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1) (B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B2) (B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B2) 0 1-A1 -698.4495884 -699.9101828 7.84E-9 2.344E-5 C02V [C2(Xe1Tl1),SGV(F2)] 0. 0. -0.3799511 -0.000052150 -0.000000000 -0.000011214 0.000052150 0.000000000 -0.000011214 0.000000000 0.000000000 -0.000006835 -0.000000000 0.000000000 0.000029263 373.6731064 AuxInfo=1/1/N:1;2;4;3/rA:4nFFXeTl/rB:;;s1s2s3;/rC:-1.8922,0,-1.203;1.8922,0,-1.203;0,0,1.9754;0,0,-1.0683;/R:/0/N:1,2,4,3/E:(1,2) Gaussian 16 GINC-NODE43 CERPA Def2-TZVP EM64L-G16RevB.01 3 C2V[C2(XeTl),SGV(F2)] RMP2-FC Gen Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/ChkBas Freq 0 0 0 0 373.6731064 AuxInfo=1/1/N:1;2;4;3/rA:4nFFXeTl/rB:;;s1s2s3;/rC:-1.8922,0,-1.203;1.8922,0,-1.203;0,0,1.9754;0,0,-1.0683;/R:/0/N:1,2,4,3/E:(1,2) Def2-TZVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 1 2 3 4 4 4 1.897 1.897 3.0437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 1 2 4 4 3 3 94.0734 94.0734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A3 A4 1 1 4 4 2 2 3 3 -1 -2 188.1468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 D1 3 2 4 1 180.0 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. 0.00207 0.02462 0.03156 0.07793 0.27404 0.31480 Angle between quadratic step and forces= 51.94 degrees. 1 2 0.00021136 0.00000003 0.00000003 0.00000000 R1 R2 R3 A1 A2 A3 A4 D1 3.58473 3.58473 5.75167 1.64189 1.64189 3.28378 3.14159 3.14159 0.00005 0.00005 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00023 -0.00056 0.00018 0.00018 0.00035 0.00000 -0.00000 0.00023 0.00023 -0.00056 0.00018 0.00018 0.00035 0.00000 0.00000 3.58495 3.58495 5.75112 1.64207 1.64207 3.28414 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000028 0.000463 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.863816e-08 Optimization completed. -- Stationary point found. R1 R2 R3 1 2 3 4 4 4 1.897 1.897 3.0437 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 1 2 4 4 3 3 94.0734 94.0734 -DE/DX = 0.0|-DE/DX = 0.0 A3 A4 1 1 4 4 2 2 3 3 -1 -2 188.1468 -DE/DX = 0.0|-DE/DX = 0.0 180.0 1 0.000000 3.784326 0.000000 3.698990 3.698990 0.000000 1.896955 1.896955 3.043653 0.000000 F2TlXe(1+) C2V 4 C2V 4 C2 2 0 0 0 0 373.6731064 AuxInfo=1/1/N:1;2;4;3/rA:4nFFXeTl/rB:;;s1s2s3;/rC:0,1.8922,1.1931;0,-1.8922,1.1931;0,0,-1.9853;0,0,1.0584;/R:/0/N:1,2,4,3/E:(1,2) 3.7149500 0.6289162 0.5378601 (B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B2) (A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(B2)|(A2)|(A1)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B2)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1) 1 -698.449588420 0.4919240927e-01 0.2100730705e+00 0.4919240927e-01 -0.2412982271e+00 -0.9779979257e+00 -0.2412982271e+00 0.1143878442e+01 -0.1460594380e+01 -0.69991018279976e+03 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=109338019. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 15. 12 vectors produced by pass 0 Test12= 2.77D-14 6.67D-09 XBig12= 1.73D+01 2.28D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.77D-14 6.67D-09 XBig12= 1.45D+00 3.07D-01. 12 vectors produced by pass 2 Test12= 2.77D-14 6.67D-09 XBig12= 1.12D-01 9.45D-02. 12 vectors produced by pass 3 Test12= 2.77D-14 6.67D-09 XBig12= 3.89D-03 1.73D-02. 12 vectors produced by pass 4 Test12= 2.77D-14 6.67D-09 XBig12= 8.81D-05 2.18D-03. 12 vectors produced by pass 5 Test12= 2.77D-14 6.67D-09 XBig12= 1.11D-06 3.02D-04. 12 vectors produced by pass 6 Test12= 2.77D-14 6.67D-09 XBig12= 5.28D-08 4.68D-05. 10 vectors produced by pass 7 Test12= 2.77D-14 6.67D-09 XBig12= 8.63D-10 6.75D-06. 5 vectors produced by pass 8 Test12= 2.77D-14 6.67D-09 XBig12= 8.47D-12 6.40D-07. 3 vectors produced by pass 9 Test12= 2.77D-14 6.67D-09 XBig12= 7.59D-14 5.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 102 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. 0.4919240927e-01 0.2100730705e+00 0.4919240927e-01 -0.2412982271e+00 -0.9779979257e+00 -0.2412982271e+00 0.1617688406e+01 -0.1460594380e+01 -0.69991018279976e+03 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=5.86D-03 Max=2.64D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.23D-03 Max=2.41D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.50D-04 Max=1.38D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.59D-04 Max=3.02D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.93D-05 Max=8.79D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-05 Max=3.86D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.41D-06 Max=6.22D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.10D-06 Max=1.66D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.37D-07 Max=8.67D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.37D-08 Max=2.90D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.66D-08 Max=6.89D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=5.16D-09 Max=1.07D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=8.75D-10 Max=1.53D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=2.19D-10 Max=4.85D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=5.42D-11 Max=9.51D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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 PT2018.600S 2021-04-20T13:05:40.000 -26.49797 -26.49797 -8.61469 -6.35008 -6.34756 -6.34726 -5.97321 -3.80439 -3.80269 -3.79951 -2.88075 -2.87976 -2.87941 -2.87663 -2.87662 -1.77140 -1.75182 -1.22873 -1.18278 -1.18071 -1.17625 -1.17510 -1.17263 -0.86214 -0.85392 -0.85228 -0.83359 -0.82530 -0.81999 -0.67392 -0.66153 -0.65901 -0.21589 -0.15578 -0.11649 -0.04963 -0.01964 -0.01604 0.05014 0.05688 0.05975 0.09427 0.10145 0.12705 0.12725 0.14558 0.15957 0.16950 0.18870 0.22922 0.24811 0.25382 0.30052 0.49724 0.50499 0.51331 0.56127 0.60012 0.60145 0.60306 0.61292 0.62766 0.63157 0.64551 0.72657 0.72870 0.75259 0.75696 0.77648 0.78584 0.79690 0.84235 0.84616 0.93895 0.94534 0.94560 0.94690 0.96223 0.98053 1.00951 1.06417 1.08895 1.14711 1.17301 1.37788 1.39497 1.49137 1.49694 1.51514 1.55994 1.58523 1.64904 1.98652 2.00016 2.07812 2.08465 2.13555 2.13801 2.15118 2.20330 2.23554 2.25223 2.26979 2.28236 2.34307 2.46601 2.62463 2.64281 2.80970 3.04814 3.42705 3.42765 3.42942 3.42946 3.44616 3.45620 3.48801 3.49413 3.54894 3.58489 3.61582 3.78278 3.86537 4.28144 4.28679 5.02805 7.17040 7.17788 7.18020 7.18035 7.18113 7.19831 7.20026 7.20429 7.20431 7.20526 7.20529 7.20602 7.21046 7.21497 8.67194 8.67845 8.69865 8.70094 8.77114 8.78321 8.93491 8.93633 9.07724 9.15000 34.45209 34.45794 34.53606 35.23142 35.91813 35.97410 36.68224 45.18859 58.36656 58.50155 109.10475 129.30070 1-A1. Mulliken charges: 1 1 2 3 4 F F Xe Tl -0.390359 -0.390359 0.200646 1.580072 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 F F Xe Tl -0.390359 -0.390359 0.200646 1.580072 1.00000 35.666 0.000 57.283 -0.000 -0.000 63.759 39.049 0.000 50.654 -0.000 -0.000 50.326 -4.5063 -1.6399 -0.0004 -0.0002 0.0008 0.5562 63.6154 91.1991 165.2448 1 2 3 4 5 6 B2|A1|B1|A1|A1|B2 63.6153 91.1991 165.2448 165.9690 615.9358 719.4339 21.8455 133.0065 22.4276 21.3123 19.0034 22.0988 0.0521 0.6518 0.3608 0.3459 4.2477 6.7391 0.0480 11.5937 11.8004 30.5806 10.3967 44.5202 0.00 0.02 0.70 0.00 0.02 -0.70 0.00 -0.12 -0.00 -0.00 0.08 0.00 0.00 0.03 -0.26 0.00 -0.03 -0.26 0.00 -0.00 0.80 -0.00 0.00 -0.47 0.70 0.00 -0.00 0.70 -0.00 -0.00 0.01 0.00 0.00 -0.14 -0.00 0.00 0.00 -0.03 0.70 0.00 0.03 0.70 0.00 -0.00 -0.03 -0.00 0.00 -0.11 0.00 0.71 0.03 0.00 -0.71 0.03 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.70 0.05 -0.00 0.70 -0.05 -0.00 -0.00 0.00 0.00 -0.13 -0.00 9 9 54 81 298.150 1.00000 1 2 3 4 9 9 54 81 18.99840 18.99840 131.90420 204.97450 374.87551 485.80497 2869.60527 3355.41025 0.0 0.0 1.0 0.0 1.0 -0.0 1.0 -0.0 0.0 asymmetric 2 0.17829 0.03018 0.02581 3.71495 0.62892 0.53786 10894.4 91.53 131.22 237.75 238.79 886.19 1035.10 0.004149 0.010030 0.010974 -0.029820 -699.906033 -699.900153 -699.899209 -699.940003 6.294 15.449 85.858 0.000 0.000 0.000 0.889 2.981 43.657 0.889 2.981 28.549 4.516 9.487 13.652 1 0.597 1.972 4.342 2 0.602 1.955 3.634 3 0.624 1.885 2.489 4 0.624 1.884 2.481 5 0.976 0.998 0.423 0.520222e+14 13.716189 31.582691 0.421504e+16 15.624801 35.977434 0.471057e+00 -0.326926 -0.752776 1 0.324471e+01 0.511176 1.177026 2 0.225399e+01 0.352952 0.812701 3 0.122143e+01 0.086867 0.200019 4 0.121582e+01 0.084868 0.195416 5 0.238446e+00 -0.622610 -1.433614 0.381668e+02 1.581686 3.641967 1 0.378301e+01 0.577837 1.330520 2 0.280878e+01 0.448518 1.032750 3 0.181980e+01 0.260025 0.598729 4 0.181461e+01 0.258784 0.595873 5 0.105395e+01 0.022818 0.052541 0.100000e+01 0.000000 0.000000 0.285289e+09 8.455284 19.469012 0.387107e+06 5.587830 12.866455 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 1.0001 1.0001 -53.1978 -66.5873 -40.7083 -0.0000 0.0000 -0.0000 0.3000 -13.0895 12.7895 -0.0000 0.0000 -0.0000 0.0000 -0.0000 35.5467 0.0000 -0.0000 19.1946 0.0000 0.0000 3.3221 -0.0000 -49.5742 -301.2444 -772.8303 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -54.1629 -147.3782 -203.5001 -0.0000 0.0000 -0.0000 (A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B1)|(A1)|(B2)|(A1)|(A2)|(A1)|(B2)|(B1)|(B2)|(A1)|(A2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B2)|(B2)|(A2)|(A1)|(B1)|(A1)|(B1)|(A2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(B2)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B1)|(B2)|(A1)|(A2)|(B2)|(B1)|(A1)|(A1)|(B1)|(B1)|(B2)|(A2)|(A1)|(A2)|(B2)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(A1)|(A2)|(B2)|(B1)|(B1)|(B2)|(A1)|(B1)|(A1)|(A2)|(B2)|(A1)|(B2)|(B2)|(A1)|(A1)|(A1)|(A2)|(B2)|(B1)|(A1)|(A2)|(B2)|(A2)|(B2)|(B1)|(A1)|(B1)|(A1)|(B2)|(B1)|(A1)|(A2)|(B2)|(A2)|(B2)|(A1)|(B1)|(A1)|(B2)|(B1)|(B2)|(A1)|(A1)|(B1)|(A1)|(B2)|(A1)|(B2)|(A1)|(A1)|(A1) (B2)|(A1)|(A1)|(A1)|(B1)|(B2)|(A1)|(B1)|(A1)|(B2)|(A1)|(B1)|(B2)|(A2)|(A1)|(A1)|(B2)|(A1)|(A2)|(B2)|(A1)|(B1)|(A1)|(A1)|(A1)|(B1)|(B2)|(A2)|(B2)|(A1)|(B1)|(B2) 0 1-A1 -698.4495884 -699.9101828 1.692E-9 2.344E-5 0.0041494 0.01003 C02V [C2(Xe1Tl1),SGV(F2)] 0. 0. -0.3799518 -0.5476656 0. -0.2990274 0. -0.2528821 0. -0.0343287 0. -0.4287566 -0.5476656 0. 0.2990274 0. -0.2528821 0. 0.0343287 0. -0.4287566 0.2758628 0. 0. 0. 0.2592819 0. 0. 0. -0.4607015 1.8194685 0. 0. 0. 1.2464822 0. 0. 0. 2.3182147 57.2825774|0.|35.6658711|0.|0.|63.7594597 -0.000052136 -0.000000000 -0.000011220 0.000052136 0.000000000 -0.000011220 0.000000000 -0.000000000 -0.000006830 -0.000000000 -0.000000000 0.000029270 373.6731064 AuxInfo=1/1/N:1;2;4;3/rA:4nFFXeTl/rB:;;s1s2s3;/rC:-1.8922,0,-1.203;1.8922,0,-1.203;0,0,1.9754;0,0,-1.0683;/R:/0/N:1,2,4,3/E:(1,2)