Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 12-May-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 7 7 CS[SG(BF2Xe2)] CS[SG(BF2Xe2)] RMP2-FC Gen FOpt # opt freq MP2/gen pseudo=read 311.39380639999996 1 1 AuxInfo=1/0/N:5,4,1,3,2/CRV:1.1,3.2/rA:5nF2XeXeFB1/rB:s1;s2;s2;s1;/rC:-2.2731,.3735,0;0,1.7538,0;.4328,-2.2512,0;1.517,2.8498,0;-3.3134,-.4303,0; g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2Xe2B-3-8442080.kukulcan/Gau-3234.inp" -scrdir="/scratch/cerpa/F2Xe2B-3-8442080.kukulcan/" NprocShared=8 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 Xe2 and F1 Dist= 5.03D+00. Add virtual bond connecting atoms Xe3 and F1 Dist= 7.12D+00. Berny optimization. R1 R2 R3 R4 1 1 1 2 2 3 5 4 2.6594 3.7698 1.3147 1.8715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 2 3 1 1 3 5 75.3949 98.1795 estimate D2E/DX2|estimate D2E/DX2 A3 A4 A5 A6 2 1 2 1 1 2 1 2 5 4 5 4 3 3 3 3 -1 -1 -2 -2 173.5744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.581 180.0 180.0 D1 2 1 3 5 180.0 estimate|D2E/DX2 Berny optimization. local minimum Step number 4 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00501 0.01658 0.02746 0.05031 0.11672 0.17018 0.26272 0.63226 -3.14579934e-08 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 5.02713 7.13325 2.48425 3.53659 1.31745 1.71269 3.03014 3.22259 3.14159 3.14159 3.14159 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00016 0.00141 -0.00002 -0.00003 0.00022 -0.00016 0.00006 -0.00030 0.00000 0.00000 0.00000 -0.00039 0.00005 0.00001 0.00003 -0.00007 -0.00022 -0.00029 0.00001 -0.00000 0.00000 -0.00000 -0.00023 0.00146 -0.00001 -0.00000 0.00016 -0.00038 -0.00022 -0.00030 0.00000 0.00000 0.00000 5.02690 7.13471 2.48424 3.53659 1.31761 1.71230 3.02992 3.22230 3.14159 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000016 0.001048 0.000449 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.572901e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 1 2 2 3 5 4 2.6602 3.7748 1.3146 1.8715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 2 3 1 1 3 5 75.4845 98.1297 -DE/DX = 0.0|-DE/DX = 0.0 A3 A4 A5 A6 2 1 2 1 1 2 1 2 5 4 5 4 3 3 3 3 -1 -1 -2 -2 173.6142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.6409 180.0 180.0 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 5 1.00e+00 60 F 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,4,1,3,2/CRV:1.1,3.2/rA:5nF2XeXeFB1/rB:s1;s2;s2;s1;/rC:-2.2731,.3735,0;0,1.7538,0;.4328,-2.2512,0;1.517,2.8498,0;-3.3134,-.4303,0; 0.000000 2.659361 0.000000 3.769795 4.028365 0.000000 4.527328 1.871478 5.214997 0.000000 1.314669 3.968499 4.165327 5.838808 0.000000 BF2Xe2(1+) CS 2 CS 2 C1 1 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,4,1,3,2/CRV:1.1,3.2/rA:5nF2XeXeFB1/rB:s1;s2;s2;s1;/rC:2.2731,.3735,0;0,1.7538,0;-.4328,-2.2512,0;-1.517,2.8498,0;3.3134,-.4303,0; 1.7730087 0.4091373 0.3324269 -26.59863 -26.56097 -8.77547 -8.53569 -7.88519 -6.52119 -6.50210 -6.50202 -6.26968 -6.26927 -6.26922 -3.05467 -3.04594 -3.04584 -3.02483 -3.02482 -2.80006 -2.79991 -2.79985 -2.79939 -2.79939 -1.87538 -1.86077 -1.33218 -1.14572 -1.05036 -0.95376 -0.95372 -0.93146 -0.93026 -0.91730 -0.75330 -0.75247 -0.59525 -0.59125 -0.58982 -0.55582 -0.26433 -0.06462 -0.06204 -0.00301 0.05558 0.06793 0.07434 0.07482 0.07687 0.10107 0.10796 0.12746 0.14139 0.16041 0.16643 0.19056 0.19831 0.20763 0.22599 0.22681 0.23142 0.23165 0.29653 0.34446 0.37542 0.40125 0.42488 0.47604 0.50705 0.51408 0.55549 0.55576 0.58322 0.59072 0.65553 0.66623 0.78446 0.80183 0.80618 0.82588 0.82719 0.84241 0.84918 0.87470 0.93655 0.97603 0.98174 0.99306 1.01305 1.01434 1.01497 1.01609 1.01655 1.01713 1.01866 1.11263 1.25224 1.25523 1.31663 1.35657 1.37532 1.41161 1.43110 1.43960 1.45200 1.48189 1.51014 1.55337 1.56191 1.56677 1.58629 1.60467 1.60676 1.62126 1.66689 1.74032 1.74773 1.75426 1.75965 1.87932 1.90530 2.00143 2.00975 2.01112 2.03863 2.05718 2.16702 2.17018 2.33751 2.33829 2.50370 2.59926 2.91492 2.92226 3.03239 3.27917 3.28050 3.29246 3.29314 3.30430 3.32947 3.33329 3.45088 3.45785 3.50384 3.50411 3.50415 3.50449 3.50478 3.50513 3.50744 3.70127 3.71579 3.90640 4.02826 4.08869 4.63163 4.82718 4.97488 7.09519 7.09522 7.11104 7.11143 7.12632 7.12637 7.12736 7.12736 7.17514 7.20425 7.20464 7.34179 7.34563 7.43770 8.58633 8.58658 8.68935 8.68980 8.70599 8.70723 9.05650 9.10696 9.10852 9.30130 14.47723 34.28937 34.30484 34.45442 34.52031 34.53169 34.54844 44.96240 45.03966 58.17533 58.70116 108.93575 109.14775 1-A'. 1.5208 6.1683 -0.0000 6.3530 -62.4812 -49.7713 -63.9585 3.5290 -0.0000 0.0000 -3.7442 8.9657 -5.2214 3.5290 -0.0000 0.0000 -40.8038 26.6192 -0.0000 -15.6529 14.9898 -0.0000 -11.0572 6.6317 -0.0000 -0.0000 -776.0165 -1455.9310 -70.9239 53.4722 0.0000 18.9550 0.0000 0.0000 0.0000 -387.3749 -126.3856 -264.6299 0.0000 0.0000 -0.0151 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,4,1,3,2/CRV:1.1,3.2/rA:5nF2XeXeFB1/rB:s1;s2;s2;s1;/rC:-2.2729,.374,0;.0006,1.7554,0;.4331,-2.2577,0;1.5161,2.8533,0;-3.3135,-.4293,0; 0.000000 2.660240 0.000000 3.774752 4.036320 0.000000 4.528121 1.871484 5.224548 0.000000 1.314607 3.969385 4.168984 5.839628 0.000000 BF2Xe2(1+) CS 2 CS 2 C1 1 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,4,1,3,2/CRV:1.1,3.2/rA:5nF2XeXeFB1/rB:s1;s2;s2;s1;/rC:2.2733,.3754,0;0,1.7571,0;-.4331,-2.2559,0;-1.5154,2.8553,0;3.3138,-.4281,0; 1.7732810 0.4075087 0.3313604 = 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 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A') (A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') 0.4969056217e-01 0.2408333325e+00 0.4969056217e-01 -0.2673802518e+00 -0.1095314444e+01 -0.2673802518e+00 0.1157676318e+01 -0.1630074947e+01 -0.88137441808609e+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=264138291. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.55D-03 Max=9.44D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.25D-04 Max=2.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.25D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=3.34D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.77D-05 Max=7.23D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-05 Max=2.54D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.30D-06 Max=1.42D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.02D-06 Max=4.24D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.19D-07 Max=6.61D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-07 Max=2.78D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.68D-08 Max=9.07D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=2.16D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.00D-09 Max=6.29D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.47D-10 Max=2.29D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.45D-10 Max=6.45D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.73D-11 Max=1.27D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=9.94D-12 Max=2.61D-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 2 3 4 5 9 54 54 9 5 -0.000047287 0.000028472 0.000000000 0.000007003 0.000010131 0.000000000 0.000009229 -0.000062942 -0.000000000 0.000004546 0.000030639 0.000000000 0.000026509 -0.000006300 -0.000000000 0.000062942 0.000024423 0.4969224904e-01 0.2408459803e+00 0.4969224904e-01 -0.2673798026e+00 -0.1095318317e+01 -0.2673798026e+00 0.1157683237e+01 -0.1630077922e+01 -0.88137440352932e+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=264138291. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.55D-03 Max=9.41D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.26D-04 Max=2.97D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.25D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=3.33D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.77D-05 Max=7.18D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.23D-05 Max=2.55D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.43D-06 Max=1.54D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.06D-06 Max=4.27D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.24D-07 Max=6.04D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-07 Max=2.79D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.73D-08 Max=9.32D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=2.19D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.01D-09 Max=6.44D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.52D-10 Max=2.34D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.47D-10 Max=6.55D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.81D-11 Max=1.25D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.01D-11 Max=2.60D-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. 0.4968892312e-01 0.2408346815e+00 0.4968892312e-01 -0.2673749391e+00 -0.1095306140e+01 -0.2673749391e+00 0.1157675485e+01 -0.1630056018e+01 -0.88137441848186e+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=264138291. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.55D-03 Max=9.44D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.25D-04 Max=2.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.25D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=3.34D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.77D-05 Max=7.23D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-05 Max=2.55D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.30D-06 Max=1.41D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.02D-06 Max=4.24D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.20D-07 Max=6.64D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.14D-07 Max=2.78D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.69D-08 Max=9.03D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=2.14D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.00D-09 Max=6.31D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.48D-10 Max=2.30D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.45D-10 Max=6.45D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.73D-11 Max=1.27D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=9.95D-12 Max=2.61D-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. 9 -879.744389347 0.4968630389e-01 0.2408275012e+00 0.4968630389e-01 -0.2673691474e+00 -0.1095290969e+01 -0.2673691474e+00 0.1157670121e+01 -0.1630029264e+01 -0.88137441861043e+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=264138291. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.55D-03 Max=9.44D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.25D-04 Max=2.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.25D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=3.35D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.77D-05 Max=7.24D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-05 Max=2.55D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.28D-06 Max=1.40D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.01D-06 Max=4.24D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.19D-07 Max=6.73D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-07 Max=2.78D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.68D-08 Max=8.95D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=2.13D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.00D-09 Max=6.30D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.47D-10 Max=2.29D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.44D-10 Max=6.44D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.72D-11 Max=1.27D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=9.91D-12 Max=2.60D-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. PT1328.900S 2021-05-12T16:21:14.000 1-A'. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F B -0.350116 1.162667 0.018221 -0.208573 0.377801 1.00000 -26.59872 -26.56092 -8.77555 -8.53547 -7.88513 -6.52127 -6.50218 -6.50209 -6.26945 -6.26905 -6.26900 -3.05475 -3.04601 -3.04591 -3.02491 -3.02490 -2.79983 -2.79969 -2.79962 -2.79917 -2.79917 -1.87533 -1.86085 -1.33224 -1.14547 -1.05030 -0.95383 -0.95379 -0.93140 -0.93021 -0.91738 -0.75333 -0.75254 -0.59503 -0.59102 -0.58960 -0.55578 -0.26443 -0.06458 -0.06200 -0.00303 0.05563 0.06792 0.07436 0.07483 0.07661 0.10117 0.10795 0.12761 0.14132 0.16042 0.16657 0.19065 0.19851 0.20787 0.22618 0.22698 0.23135 0.23165 0.29632 0.34440 0.37548 0.40123 0.42434 0.47577 0.50690 0.51411 0.55536 0.55572 0.58291 0.59047 0.65547 0.66603 0.78453 0.80176 0.80605 0.82580 0.82707 0.84213 0.84904 0.87470 0.93662 0.97596 0.98176 0.99314 1.01329 1.01456 1.01520 1.01630 1.01677 1.01728 1.01887 1.11223 1.25214 1.25527 1.31668 1.35648 1.37515 1.41197 1.43118 1.43963 1.45223 1.48084 1.51039 1.55357 1.56200 1.56665 1.58606 1.60462 1.60680 1.62090 1.66631 1.74040 1.74776 1.75430 1.75965 1.87933 1.90519 2.00144 2.00967 2.01102 2.03865 2.05707 2.16694 2.17009 2.33761 2.33838 2.50370 2.59917 2.91499 2.92224 3.03247 3.27910 3.28041 3.29238 3.29304 3.30421 3.32939 3.33322 3.45079 3.45780 3.50405 3.50433 3.50436 3.50471 3.50501 3.50533 3.50760 3.70133 3.71563 3.90628 4.02802 4.08868 4.63155 4.82666 4.97424 7.09510 7.09514 7.11096 7.11135 7.12638 7.12643 7.12728 7.12728 7.17501 7.20433 7.20472 7.34187 7.34567 7.43777 8.58625 8.58649 8.68942 8.68987 8.70590 8.70713 9.05640 9.10706 9.10860 9.30145 14.47728 34.28927 34.30476 34.45429 34.52049 34.53185 34.54867 44.96215 45.03884 58.17509 58.70130 108.93560 109.14786 1-A'. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F B -0.350093 1.162776 0.018068 -0.208460 0.377709 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5187 6.1872 -0.0000 6.3709 -62.4883 -49.7232 -63.9596 3.5287 -0.0000 0.0000 -3.7646 9.0005 -5.2359 3.5287 -0.0000 0.0000 -40.8467 26.7301 -0.0000 -15.6457 15.0051 0.0000 -11.0591 6.6398 -0.0000 -0.0000 -776.2175 -1461.3134 -70.9282 53.0915 -0.0000 18.6053 0.0000 0.0000 0.0000 -388.2897 -126.3964 -265.5917 0.0000 -0.0000 -0.1342 (A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(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 1-A' -879.7443893 -881.3744186 8.498E-9 1.347E-5 CS [SG(B1F2Xe2)] -0.5317381 2.4832289 0. 0.000000909 0.000040484 0.000000000 -0.000013344 -0.000011375 -0.000000000 -0.000002804 -0.000007832 -0.000000000 0.000001537 0.000001381 0.000000000 0.000013702 -0.000022657 -0.000000000 311.39380639999996 AuxInfo=1/0/N:5,4,1,3,2/CRV:1.1,3.2/rA:5nF2XeXeFB1/rB:s1;s2;s2;s1;/rC:-2.2729,.374,0;.0006,1.7554,0;.4331,-2.2577,0;1.5161,2.8533,0;-3.3135,-.4293,0; Gaussian 16 GINC-NODE15 CERPA Def2-TZVP EM64L-G16RevB.01 7 CS[SG(BF2Xe2)] 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:5,4,1,3,2/CRV:1.1,3.2/rA:5nF2XeXeFB1/rB:s1;s2;s2;s1;/rC:-2.2729,.374,0;.0006,1.7554,0;.4331,-2.2577,0;1.5161,2.8533,0;-3.3135,-.4293,0; Def2-TZVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 1 1 1 2 2 3 5 4 2.6602 3.7748 1.3146 1.8715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 2 3 1 1 3 5 75.4845 98.1297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A3 A4 A5 A6 2 1 2 1 1 2 1 2 5 4 5 4 3 3 3 3 -1 -1 -2 -2 173.6142 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.6409 180.0 180.0 D1 2 1 3 5 180.0 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. 0.00136 0.00210 0.00220 0.01111 0.02719 0.02968 0.05464 0.26931 0.37350 Angle between quadratic step and forces= 23.65 degrees. 1 2 3 0.00990324 0.00008449 0.00000000 0.00009219 0.00000000 0.00000000 R1 R2 R3 R4 A1 A2 A3 A4 A5 A6 D1 5.02713 7.13325 2.48425 3.53659 1.31745 1.71269 3.03014 3.22259 3.14159 3.14159 3.14159 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00003 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 -0.00282 0.00663 0.00019 -0.00002 0.00100 -0.01806 -0.01706 -0.00169 0.00000 -0.00000 0.00000 -0.00282 0.00663 0.00019 -0.00002 0.00100 -0.01806 -0.01706 -0.00169 0.00000 0.00000 0.00000 5.02431 7.13987 2.48444 3.53657 1.31846 1.69463 3.01308 3.22090 3.14159 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000016 0.018779 0.009922 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.171429e-07 0.000000 2.660240 0.000000 3.774752 4.036320 0.000000 4.528121 1.871484 5.224548 0.000000 1.314607 3.969385 4.168984 5.839628 0.000000 BF2Xe2(1+) CS 2 CS 2 C1 1 0 0 0 0 0 311.39380639999996 AuxInfo=1/0/N:5,4,1,3,2/CRV:1.1,3.2/rA:5nF2XeXeFB1/rB:s1;s2;s2;s1;/rC:2.2733,.3754,0;0,1.7571,0;-.4331,-2.2559,0;-1.5154,2.8553,0;3.3138,-.4281,0; 1.7732810 0.4075087 0.3313604 (A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') 1 -879.744389347 0.4968630404e-01 0.2408275017e+00 0.4968630404e-01 -0.2673691476e+00 -0.1095290969e+01 -0.2673691476e+00 0.1157670121e+01 -0.1630029264e+01 -0.88137441861128e+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=264138291. 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= 2.37D+01 2.25D+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= 2.30D+00 4.76D-01. 15 vectors produced by pass 2 Test12= 3.21D-14 5.56D-09 XBig12= 1.01D-01 7.24D-02. 15 vectors produced by pass 3 Test12= 3.21D-14 5.56D-09 XBig12= 2.39D-03 9.26D-03. 15 vectors produced by pass 4 Test12= 3.21D-14 5.56D-09 XBig12= 4.02D-05 1.54D-03. 15 vectors produced by pass 5 Test12= 3.21D-14 5.56D-09 XBig12= 4.37D-07 1.37D-04. 15 vectors produced by pass 6 Test12= 3.21D-14 5.56D-09 XBig12= 4.69D-09 1.75D-05. 9 vectors produced by pass 7 Test12= 3.21D-14 5.56D-09 XBig12= 5.53D-11 1.56D-06. 4 vectors produced by pass 8 Test12= 3.21D-14 5.56D-09 XBig12= 4.92D-13 1.88D-07. 3 vectors produced by pass 9 Test12= 3.21D-14 5.56D-09 XBig12= 5.29D-15 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 121 with 15 vectors. End of Minotr F.D. properties file 721 does not exist. 0.4968630404e-01 0.2408275017e+00 0.4968630404e-01 -0.2673691476e+00 -0.1095290969e+01 -0.2673691476e+00 0.1637192786e+01 -0.1630029264e+01 -0.88137441861128e+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=3.55D-03 Max=9.44D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=9.25D-04 Max=2.99D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.25D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.09D-04 Max=3.35D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.77D-05 Max=7.24D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.22D-05 Max=2.55D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.28D-06 Max=1.40D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.01D-06 Max=4.24D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.19D-07 Max=6.73D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.13D-07 Max=2.78D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.68D-08 Max=8.95D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=2.13D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.00D-09 Max=6.30D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.47D-10 Max=2.29D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.44D-10 Max=6.44D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.72D-11 Max=1.27D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=9.91D-12 Max=2.60D-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 PT8154.700S 2021-05-12T16:39:08.000 -26.59872 -26.56092 -8.77555 -8.53547 -7.88513 -6.52127 -6.50218 -6.50209 -6.26945 -6.26905 -6.26900 -3.05475 -3.04601 -3.04591 -3.02491 -3.02490 -2.79983 -2.79969 -2.79962 -2.79917 -2.79917 -1.87533 -1.86085 -1.33224 -1.14547 -1.05030 -0.95383 -0.95379 -0.93140 -0.93021 -0.91738 -0.75333 -0.75254 -0.59503 -0.59102 -0.58960 -0.55578 -0.26443 -0.06458 -0.06200 -0.00303 0.05563 0.06792 0.07436 0.07483 0.07661 0.10117 0.10795 0.12761 0.14132 0.16042 0.16657 0.19065 0.19851 0.20787 0.22618 0.22698 0.23135 0.23165 0.29632 0.34440 0.37548 0.40123 0.42434 0.47577 0.50690 0.51411 0.55536 0.55572 0.58291 0.59047 0.65547 0.66603 0.78453 0.80176 0.80605 0.82580 0.82707 0.84213 0.84904 0.87470 0.93662 0.97596 0.98176 0.99314 1.01329 1.01456 1.01520 1.01630 1.01677 1.01728 1.01887 1.11223 1.25214 1.25527 1.31668 1.35648 1.37515 1.41197 1.43118 1.43963 1.45223 1.48084 1.51039 1.55357 1.56200 1.56665 1.58606 1.60462 1.60680 1.62090 1.66631 1.74040 1.74776 1.75430 1.75965 1.87933 1.90519 2.00144 2.00967 2.01102 2.03865 2.05707 2.16694 2.17009 2.33761 2.33838 2.50370 2.59917 2.91499 2.92224 3.03247 3.27910 3.28041 3.29238 3.29304 3.30421 3.32939 3.33322 3.45079 3.45780 3.50405 3.50433 3.50436 3.50471 3.50501 3.50533 3.50760 3.70133 3.71563 3.90628 4.02802 4.08868 4.63155 4.82666 4.97424 7.09510 7.09514 7.11096 7.11135 7.12638 7.12643 7.12728 7.12728 7.17501 7.20433 7.20472 7.34187 7.34567 7.43777 8.58625 8.58649 8.68942 8.68987 8.70590 8.70713 9.05640 9.10706 9.10860 9.30145 14.47728 34.28927 34.30476 34.45429 34.52049 34.53185 34.54867 44.96215 45.03884 58.17509 58.70130 108.93560 109.14786 1-A'. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F B -0.350093 1.162776 0.018068 -0.208460 0.377709 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 F Xe Xe F B -0.350093 1.162776 0.018068 -0.208460 0.377709 1.00000 81.577 -13.642 74.559 0.000 -0.000 51.717 66.533 -6.727 62.759 0.000 -0.000 54.581 -0.6057 -0.0002 0.0003 0.0007 0.4266 1.5481 28.3559 31.8659 47.7693 1 2 3 4 5 6 7 8 9 A'|A'|A'|A"|A'|A"|A'|A'|A' 28.3559 31.8659 47.7693 53.8778 91.5096 94.0519 128.0973 653.8836 1170.1881 23.9573 33.3712 15.2343 14.2099 20.4007 22.4805 17.7220 21.2700 12.9142 0.0113 0.0200 0.0205 0.0243 0.1007 0.1172 0.1713 5.3582 10.4191 1.5028 4.9918 0.8984 1.5415 1.4670 0.8832 16.8595 42.1384 422.1230 -0.24 -0.10 0.00 -0.02 0.21 0.00 0.09 -0.20 0.00 0.10 0.38 -0.00 -0.60 -0.57 -0.00 -0.21 -0.48 0.00 -0.14 -0.20 -0.00 0.16 0.26 0.00 0.25 0.35 -0.00 -0.27 -0.56 -0.00 -0.12 -0.23 -0.00 -0.06 -0.00 -0.00 -0.01 -0.08 -0.00 0.29 0.48 0.00 0.51 0.59 0.00 -0.00 -0.00 -0.42 0.00 0.00 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.40 -0.00 -0.00 0.81 0.55 0.62 -0.00 -0.08 -0.09 0.00 -0.03 -0.03 -0.00 0.27 0.39 -0.00 -0.12 -0.23 0.00 0.00 0.00 0.65 -0.00 -0.00 -0.18 -0.00 -0.00 0.00 0.00 0.00 0.71 -0.00 -0.00 -0.20 0.57 -0.40 0.00 -0.10 0.11 -0.00 -0.00 -0.01 0.00 -0.20 -0.04 0.00 0.52 -0.42 0.00 0.01 -0.01 0.00 -0.12 0.08 -0.00 0.00 0.00 0.00 0.80 -0.58 0.00 -0.01 0.01 -0.00 -0.38 0.30 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.69 -0.53 -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 1017.74122 4428.71860 5446.45982 0.04937 0.99878 0.0 0.99878 -0.04937 0.0 -0.0 -0.0 1.0 asymmetric 1 0.08510 0.01956 0.01590 1.77328 0.40751 0.33136 13754.7 40.80 45.85 68.73 77.52 131.66 135.32 184.30 940.79 1683.64 0.005239 0.013823 0.014767 -0.035838 -881.369180 -881.360596 -881.359651 -881.410257 8.674 20.862 106.508 0.000 0.000 0.000 0.889 2.981 43.117 0.889 2.981 31.574 6.897 14.901 31.817 1 0.593 1.984 5.941 2 0.594 1.983 5.710 3 0.595 1.978 4.908 4 0.596 1.976 4.670 5 0.602 1.955 3.628 6 0.603 1.953 3.574 7 0.611 1.925 2.974 0.305056e+17 16.484380 37.956688 0.783596e+19 18.894092 43.505255 0.790925e+02 1.898135 4.370618 1 0.730229e+01 0.863459 1.988189 2 0.649661e+01 0.812687 1.871281 3 0.432844e+01 0.636332 1.465207 4 0.383538e+01 0.583809 1.344269 5 0.224622e+01 0.351451 0.809247 6 0.218450e+01 0.339353 0.781388 7 0.159224e+01 0.202009 0.465142 0.203164e+05 4.307848 9.919186 1 0.781939e+01 0.893173 2.056607 2 0.701583e+01 0.846079 1.948169 3 0.485722e+01 0.686388 1.580467 4 0.436784e+01 0.640266 1.474268 5 0.280119e+01 0.447343 1.030045 6 0.274099e+01 0.437908 1.008321 7 0.216890e+01 0.336240 0.774220 0.100000e+01 0.000000 0.000000 0.217462e+09 8.337384 19.197537 0.177362e+07 6.248860 14.388533 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5187 6.1872 -0.0000 6.3709 -62.4883 -49.7232 -63.9596 3.5287 0.0000 -0.0000 -3.7646 9.0005 -5.2359 3.5287 0.0000 -0.0000 -40.8467 26.7301 0.0000 -15.6457 15.0051 0.0000 -11.0591 6.6398 -0.0000 0.0000 -776.2175 -1461.3134 -70.9282 53.0915 0.0000 18.6052 0.0000 0.0000 0.0000 -388.2897 -126.3964 -265.5917 0.0000 0.0000 -0.1342 (A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(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 1-A' -879.7443893 -881.3744186 6.497E-10 1.347E-5 0.0052389 0.013823 CS [SG(B1F2Xe2)] -0.5317382 2.4832291 0. -1.3345264 -0.9483115 0. -1.0217248 -0.6178432 0. 0. 0. 0.1124456 1.6768126 0.4842586 0. 0.4175575 1.5027505 0. 0. 0. 0.9161429 0.0251294 0.0381533 0. 0.0389855 -0.1084462 0. 0. 0. 0.0612767 -0.4336567 -0.2680509 0. -0.2249856 -0.3213756 0. 0. 0. -0.0725393 1.066241 0.6939504 0. 0.7901674 0.5449145 0. 0. 0. -0.0173259 81.5815783|13.6411891|74.5550001|0.|0.|51.7171689 0.000000903 0.000040484 0.000000000 -0.000013353 -0.000011376 -0.000000000 -0.000002804 -0.000007833 -0.000000000 0.000001545 0.000001382 0.000000000 0.000013709 -0.000022656 -0.000000000 311.39380639999996 AuxInfo=1/0/N:5,4,1,3,2/CRV:1.1,3.2/rA:5nF2XeXeFB1/rB:s1;s2;s2;s1;/rC:-2.2729,.374,0;.0006,1.7554,0;.4331,-2.2577,0;1.5161,2.8533,0;-3.3135,-.4293,0;