Gaussian 16 GINC-NODE34 CERPA Def2-TZVP EM64L-G16RevB.01 24-Apr-2021 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 7 7 CS[SG(AlF2Xe2)] CS[SG(AlF2Xe2)] RMP2-FC Gen FOpt # opt freq MP2/gen pseudo=read 327.5643444 1 1 AuxInfo=1/0/N:5;1,4,2;3/E:;(1,2);/rA:5nF2XeXeFAl2/rB:s1;;s2;s1s3;/rC:.6059,1.2633,0;2.4532,-.0798,0;-2.9417,-.4034,0;3.9978,-1.2079,0;-.8536,2.3233,0;/R:/0/N:5,4,1,3,2/CRV:1.2,3.2 g16 /LUSTRE/software/intel/g16/l1.exe "/scratch/cerpa/F2Xe2Al-4-8430982.kukulcan/Gau-4742.inp" -scrdir="/scratch/cerpa/F2Xe2Al-4-8430982.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 Add virtual bond connecting atoms Xe2 and F1 Dist= 4.32D+00. Add virtual bond connecting atoms Al5 and Xe3 Dist= 6.49D+00. Berny optimization. R1 R2 R3 R4 1 1 2 3 2 5 4 5 2.2839 1.8038 1.9127 3.4344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 1 5 3 91.4539 estimate|D2E/DX2 A2 A3 A4 A5 2 1 2 1 1 2 1 2 5 4 5 4 3 3 3 3 -1 -1 -2 -2 179.9711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8754 180.0 180.0 Berny optimization. local minimum Step number 16 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00230 0.01593 0.02950 0.03098 0.07317 0.11743 0.15269 0.25659 -1.21615074e-09 R1 R2 R3 R4 A1 A2 A3 A4 A5 4.27364 3.43855 3.58662 7.22657 1.30637 3.00024 3.14290 3.14159 3.14159 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00015 -0.00005 -0.00015 -0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00000 0.00005 0.00018 -0.00011 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00000 -0.00010 0.00013 -0.00026 0.00000 0.00000 0.00000 4.27359 3.43860 3.58662 7.22647 1.30650 2.99998 3.14290 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000004 0.000315 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.297303e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 2 3 2 5 4 5 2.2615 1.8196 1.898 3.8241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 1 5 3 74.8492 -DE/DX|=|0.0 A2 A3 A4 2 1 2 1 2 1 5 4 5 3 3 3 -1 -1 -2 171.901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0751 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 13 No pseudopotential on this center. 5 5 5 1.00e+00 60 F 0 0 0 0 0 327.5643444 AuxInfo=1/0/N:5;1,4,2;3/E:;(1,2);/rA:5nF2XeXeFAl2/rB:s1;;s2;s1s3;/rC:.6059,1.2633,0;2.4532,-.0798,0;-2.9417,-.4034,0;3.9978,-1.2079,0;-.8536,2.3233,0;/R:/0/N:5,4,1,3,2/CRV:1.2,3.2 0.000000 2.283922 0.000000 3.919566 5.404542 0.000000 4.196640 1.912720 6.985926 0.000000 1.803839 4.087760 3.434356 6.000477 0.000000 AlF2Xe2(1+) CS 2 CS 2 C1 1 0 0 0 0 0 327.5643444 AuxInfo=1/0/N:5;1,4,2;3/E:;(1,2);/rA:5nF2XeXeFAl2/rB:s1;;s2;s1s3;/rC:0,1.3589,0;2.2429,.9281,0;-2.5032,-1.6572,0;4.1205,.5632,0;-1.7716,1.6983,0;/R:/0/N:5,4,1,3,2/CRV:1.2,3.2 2.2363568 0.2230759 0.2028424 -58.67447 -26.52095 -26.47836 -8.73062 -8.53375 -6.47674 -6.45674 -6.45674 -6.26785 -6.26721 -6.26721 -5.08391 -3.39207 -3.39112 -3.39095 -3.01034 -3.00123 -3.00123 -2.97926 -2.97926 -2.79828 -2.79799 -2.79799 -2.79728 -2.79728 -1.78540 -1.76209 -1.28835 -1.14383 -0.94348 -0.88291 -0.88289 -0.84934 -0.84868 -0.81686 -0.70712 -0.70709 -0.60620 -0.58784 -0.58731 -0.48698 -0.19949 -0.10348 -0.08446 -0.03340 0.08354 0.09025 0.09603 0.10432 0.11267 0.12020 0.12987 0.14657 0.14974 0.15395 0.15767 0.16868 0.17687 0.17934 0.19090 0.19825 0.21428 0.22850 0.23152 0.23326 0.26678 0.29669 0.30826 0.32256 0.34134 0.52187 0.60328 0.60367 0.60428 0.61288 0.72086 0.72454 0.73963 0.74275 0.75037 0.75604 0.75945 0.78072 0.80160 0.80249 0.83932 0.84244 0.84688 0.84700 0.86845 0.86846 0.91085 0.92850 0.98200 0.99085 0.99378 1.01818 1.01863 1.01906 1.02137 1.02570 1.04310 1.04425 1.08893 1.10282 1.30444 1.30512 1.37495 1.39822 1.40016 1.43413 1.44521 1.48165 1.48993 1.52907 1.53993 1.55732 1.56051 1.61505 1.62403 1.63209 1.72998 1.97997 2.04816 2.07043 2.07052 2.12041 2.12967 2.18539 2.20862 2.20890 2.37903 2.38922 2.60304 2.65206 3.32242 3.32244 3.33727 3.33727 3.37403 3.38593 3.38617 3.49746 3.49747 3.50625 3.50627 3.50697 3.50707 3.51260 3.51386 3.52457 3.58498 3.60571 3.84164 3.99116 4.13298 4.20435 4.97627 4.99982 7.07934 7.16641 7.16641 7.17271 7.17294 7.18504 7.18554 7.19556 7.19556 7.19841 7.19849 7.20779 7.20831 7.22691 7.54801 8.65592 8.65593 8.69864 8.70166 8.76201 8.76208 8.85250 8.85784 9.05855 9.18780 9.69121 9.72027 9.91677 34.33680 34.33765 34.52173 34.52436 34.53176 34.56277 45.07319 45.16414 58.25548 58.34037 108.98858 109.17008 1-A'. 1.7442 4.3351 0.0000 4.6729 -52.9981 -60.1403 -68.9963 5.2411 0.0000 0.0000 7.7135 0.5712 -8.2847 5.2411 0.0000 0.0000 24.0240 -15.0362 -0.0000 5.5810 1.1753 -0.0000 11.9848 -5.3670 -0.0000 0.0000 -2525.7046 -850.3310 -82.1406 -352.5226 -0.0000 -384.0223 -0.0000 -0.0000 -0.0000 -517.6748 -422.1691 -159.0209 -0.0000 -0.0000 -134.0332 0 0 0 0 0 327.5643444 AuxInfo=1/0/N:5;1,4,2;3/E:;(1,2);/rA:5nF2XeXeFAl1/rB:s1;;s2;s1;/rC:.6326,1.5608,0;2.2,-.0695,0;-2.2874,-.8416,0;3.5172,-1.436,0;-.8007,2.6817,0;/R:/0/N:5,4,1,2;3/CRV:1.1,3.2; 0.000000 2.261511 0.000000 3.781227 4.553290 0.000000 4.159468 1.897958 5.834898 0.000000 1.819602 4.071043 3.824137 5.966538 0.000000 AlF2Xe2(1+) CS 2 CS 2 C1 1 0 0 0 0 0 327.5643444 AuxInfo=1/0/N:5;1,4,2;3/E:;(1,2);/rA:5nF2XeXeFAl1/rB:s1;;s2;s1;/rC:0,1.722,0;1.9547,.5847,0;-2.1482,-1.3897,0;3.5965,-.3677,0;-1.686,2.4064,0;/R:/0/N:5,4,1,2;3/CRV:1.1,3.2; 1.4105700 0.3176282 0.2592508 = 5.79D-02 ExpMax= 3.78D+04 ExpMxC= 1.29D+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')|(A')|(A')|(A')|(A')|(A')|(A') 0.5064586047e-01 0.2464147919e+00 0.5064586047e-01 -0.2681332552e+00 -0.1090604946e+01 -0.2681332552e+00 0.1160907625e+01 -0.1626871457e+01 -0.10987226350716e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.78D-03 Max=1.64D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.54D-04 Max=3.64D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.33D-04 Max=1.29D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.26D-04 Max=4.72D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.85D-05 Max=8.15D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-05 Max=7.62D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.64D-06 Max=1.38D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.03D-06 Max=1.96D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.03D-07 Max=5.80D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.11D-07 Max=2.62D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.40D-08 Max=7.63D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.90D-09 Max=3.22D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.30D-09 Max=1.31D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.77D-10 Max=2.25D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.44D-10 Max=4.94D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.84D-11 Max=1.61D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.82D-11 Max=6.58D-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 13 0.004677645 -0.004053856 0.000000000 0.002807574 -0.002250066 0.000000000 -0.001101027 -0.002029314 -0.000000000 -0.004818389 0.003593126 -0.000000000 -0.001565803 0.004740110 -0.000000000 0.004818389 0.002800447 0.5049942410e-01 0.2454440639e+00 0.5049942410e-01 -0.2679964570e+00 -0.1089699417e+01 -0.2679964570e+00 0.1160363267e+01 -0.1625692331e+01 -0.10987227187997e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.73D-03 Max=1.62D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.25D-04 Max=3.42D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.19D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.18D-04 Max=4.53D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.58D-05 Max=7.18D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.59D-05 Max=6.98D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.24D-06 Max=1.25D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.63D-07 Max=1.93D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.82D-07 Max=5.28D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.06D-07 Max=2.54D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.22D-08 Max=7.76D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.51D-09 Max=3.28D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.14D-09 Max=1.22D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.28D-10 Max=2.00D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.47D-10 Max=5.25D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.41D-11 Max=1.74D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.67D-11 Max=6.29D-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. 0.5017689671e-01 0.2432753796e+00 0.5017689671e-01 -0.2677096805e+00 -0.1087661803e+01 -0.2677096805e+00 0.1159150194e+01 -0.1623081164e+01 -0.10987226103216e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.61D-03 Max=1.56D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.65D-04 Max=2.96D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.90D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-04 Max=4.04D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.97D-05 Max=5.80D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.31D-05 Max=5.52D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.41D-06 Max=8.72D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.01D-07 Max=1.70D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.42D-07 Max=5.47D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.59D-08 Max=2.38D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.92D-08 Max=8.32D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.88D-09 Max=2.63D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.78D-09 Max=8.13D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.94D-10 Max=1.55D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.31D-10 Max=4.61D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.49D-11 Max=1.83D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.46D-11 Max=5.01D-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. 0.5040346058e-01 0.2450882208e+00 0.5040346058e-01 -0.2678626472e+00 -0.1089265449e+01 -0.2678626472e+00 0.1160127209e+01 -0.1624990743e+01 -0.10987233157867e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.70D-03 Max=1.61D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.10D-04 Max=3.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.11D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.14D-04 Max=4.45D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.45D-05 Max=6.58D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.53D-05 Max=6.64D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.03D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.16D-07 Max=1.90D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.69D-07 Max=5.01D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.02D-07 Max=2.47D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.05D-08 Max=7.26D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.70D-09 Max=2.60D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.80D-09 Max=1.13D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.69D-10 Max=2.30D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.42D-10 Max=5.03D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.27D-11 Max=1.87D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.63D-11 Max=5.94D-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. 0.5035870323e-01 0.2450135575e+00 0.5035870323e-01 -0.2677889136e+00 -0.1089116152e+01 -0.2677889136e+00 0.1160056449e+01 -0.1624693979e+01 -0.10987234085871e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.70D-03 Max=1.61D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.06D-04 Max=3.21D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.09D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.13D-04 Max=4.44D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.42D-05 Max=6.40D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.52D-05 Max=6.54D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.96D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.01D-07 Max=1.89D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.63D-07 Max=4.91D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.00D-07 Max=2.45D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.95D-08 Max=7.42D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.12D-09 Max=2.08D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.49D-09 Max=1.04D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.22D-10 Max=2.66D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.43D-10 Max=5.11D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.23D-11 Max=1.85D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.59D-11 Max=5.74D-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. 0.5033564264e-01 0.2450683920e+00 0.5033564264e-01 -0.2677363781e+00 -0.1089087484e+01 -0.2677363781e+00 0.1160060204e+01 -0.1624560240e+01 -0.10987234563500e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.70D-03 Max=1.62D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.06D-04 Max=3.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.09D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.13D-04 Max=4.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.44D-05 Max=6.42D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.53D-05 Max=6.55D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.97D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.01D-07 Max=1.89D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.63D-07 Max=4.97D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.99D-08 Max=2.47D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.93D-08 Max=7.50D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.93D-09 Max=1.86D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.37D-09 Max=9.82D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=8.01D-10 Max=2.81D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.45D-10 Max=5.19D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.22D-11 Max=1.81D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.57D-11 Max=5.66D-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. 0.5030413841e-01 0.2450544735e+00 0.5030413841e-01 -0.2676799144e+00 -0.1088996070e+01 -0.2676799144e+00 0.1160027047e+01 -0.1624355899e+01 -0.10987235012315e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.70D-03 Max=1.62D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.06D-04 Max=3.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.09D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.13D-04 Max=4.48D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.45D-05 Max=6.46D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.53D-05 Max=6.54D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.97D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.00D-07 Max=1.88D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.62D-07 Max=4.99D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.96D-08 Max=2.48D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.92D-08 Max=7.55D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.81D-09 Max=1.72D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.29D-09 Max=9.43D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.87D-10 Max=2.90D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.47D-10 Max=5.28D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.17D-11 Max=1.71D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.55D-11 Max=5.58D-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. 0.5025627894e-01 0.2449347544e+00 0.5025627894e-01 -0.2676158673e+00 -0.1088810123e+01 -0.2676158673e+00 0.1159934184e+01 -0.1624041858e+01 -0.10987235660074e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.69D-03 Max=1.61D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.04D-04 Max=3.20D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.09D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.13D-04 Max=4.49D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.46D-05 Max=6.51D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.52D-05 Max=6.45D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.93D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.94D-07 Max=1.86D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.59D-07 Max=4.92D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.85D-08 Max=2.47D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.88D-08 Max=7.63D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.58D-09 Max=1.45D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.14D-09 Max=8.48D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.47D-10 Max=2.98D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.48D-10 Max=5.33D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=8.00D-11 Max=1.52D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.50D-11 Max=5.43D-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. 0.5021812140e-01 0.2447692882e+00 0.5021812140e-01 -0.2676058493e+00 -0.1088679858e+01 -0.2676058493e+00 0.1159829958e+01 -0.1623891557e+01 -0.10987236382105e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.68D-03 Max=1.60D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.00D-04 Max=3.18D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.08D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-04 Max=4.48D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.46D-05 Max=6.49D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.51D-05 Max=6.23D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.86D-06 Max=1.15D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.80D-07 Max=1.86D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.54D-07 Max=4.86D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.63D-08 Max=2.45D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.82D-08 Max=7.71D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.33D-09 Max=1.12D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.96D-09 Max=6.99D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.83D-10 Max=2.96D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.54D-10 Max=6.12D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.80D-11 Max=1.22D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.45D-11 Max=5.18D-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. 0.5022652891e-01 0.2447542102e+00 0.5022652891e-01 -0.2676516664e+00 -0.1088754383e+01 -0.2676516664e+00 0.1159830707e+01 -0.1624057715e+01 -0.10987236437902e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.67D-03 Max=1.60D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.98D-04 Max=3.16D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.07D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-04 Max=4.47D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.46D-05 Max=6.51D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.50D-05 Max=6.12D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.81D-06 Max=1.13D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.72D-07 Max=1.87D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.51D-07 Max=4.82D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.53D-08 Max=2.44D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.79D-08 Max=7.71D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.24D-09 Max=9.91D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.91D-09 Max=6.35D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.53D-10 Max=2.87D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.55D-10 Max=6.81D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.78D-11 Max=1.34D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.44D-11 Max=5.10D-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. 0.5023204392e-01 0.2447614915e+00 0.5023204392e-01 -0.2676518601e+00 -0.1088759683e+01 -0.2676518601e+00 0.1159838601e+01 -0.1624063403e+01 -0.10987236639421e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.68D-03 Max=1.60D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.98D-04 Max=3.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.06D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-04 Max=4.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.45D-05 Max=6.49D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.50D-05 Max=6.17D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.82D-06 Max=1.13D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.72D-07 Max=1.86D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.51D-07 Max=4.81D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.54D-08 Max=2.44D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.79D-08 Max=7.69D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.21D-09 Max=9.24D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.86D-09 Max=5.86D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.19D-10 Max=2.73D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.46D-10 Max=6.91D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.75D-11 Max=1.47D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.45D-11 Max=5.16D-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. 0.5025383849e-01 0.2448136882e+00 0.5025383849e-01 -0.2676916116e+00 -0.1088867675e+01 -0.2676916116e+00 0.1159879893e+01 -0.1624250898e+01 -0.10987236738628e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.68D-03 Max=1.61D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.98D-04 Max=3.14D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.06D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.11D-04 Max=4.46D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.44D-05 Max=6.66D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.50D-05 Max=6.18D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.82D-06 Max=1.13D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.70D-07 Max=1.86D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.50D-07 Max=4.79D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.50D-08 Max=2.43D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.78D-08 Max=7.67D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.19D-09 Max=9.51D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.82D-09 Max=5.43D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.90D-10 Max=2.59D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.37D-10 Max=7.00D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.73D-11 Max=1.60D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.46D-11 Max=5.20D-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. 0.5026570691e-01 0.2448485514e+00 0.5026570691e-01 -0.2677001086e+00 -0.1088901889e+01 -0.2677001086e+00 0.1159905154e+01 -0.1624302106e+01 -0.10987236766696e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.68D-03 Max=1.61D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.99D-04 Max=3.14D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.06D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-04 Max=4.47D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.44D-05 Max=6.74D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.51D-05 Max=6.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.84D-06 Max=1.14D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.74D-07 Max=1.87D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.52D-07 Max=4.80D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.55D-08 Max=2.43D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.80D-08 Max=7.67D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.23D-09 Max=9.69D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.85D-09 Max=5.83D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.08D-10 Max=2.67D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.37D-10 Max=6.58D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.79D-11 Max=1.51D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.48D-11 Max=5.27D-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. 0.5027292497e-01 0.2448598197e+00 0.5027292497e-01 -0.2677112682e+00 -0.1088925093e+01 -0.2677112682e+00 0.1159916234e+01 -0.1624347630e+01 -0.10987236771579e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.68D-03 Max=1.61D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.00D-04 Max=3.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.07D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-04 Max=4.47D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.45D-05 Max=6.75D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.51D-05 Max=6.26D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.85D-06 Max=1.14D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.76D-07 Max=1.87D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.53D-07 Max=4.81D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.57D-08 Max=2.43D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.81D-08 Max=7.67D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.26D-09 Max=9.69D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.87D-09 Max=6.12D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.23D-10 Max=2.73D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.38D-10 Max=6.37D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.83D-11 Max=1.45D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.48D-11 Max=5.30D-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. 0.5027101116e-01 0.2448529574e+00 0.5027101116e-01 -0.2677116609e+00 -0.1088921988e+01 -0.2677116609e+00 0.1159911626e+01 -0.1624345309e+01 -0.10987236775670e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.68D-03 Max=1.61D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.99D-04 Max=3.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.07D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-04 Max=4.47D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.45D-05 Max=6.75D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.51D-05 Max=6.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.84D-06 Max=1.14D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.75D-07 Max=1.87D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.52D-07 Max=4.81D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.55D-08 Max=2.43D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.80D-08 Max=7.67D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.25D-09 Max=9.64D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.87D-09 Max=6.04D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.20D-10 Max=2.72D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.39D-10 Max=6.47D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.82D-11 Max=1.46D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.48D-11 Max=5.28D-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 -1097.09932504 0.5027172905e-01 0.2448541797e+00 0.5027172905e-01 -0.2677133836e+00 -0.1088925778e+01 -0.2677133836e+00 0.1159912772e+01 -0.1624352545e+01 -0.10987236775844e+04 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=298446233. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.68D-03 Max=1.61D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.99D-04 Max=3.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.07D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-04 Max=4.47D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.45D-05 Max=6.75D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.51D-05 Max=6.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.84D-06 Max=1.14D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.75D-07 Max=1.87D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.52D-07 Max=4.81D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.55D-08 Max=2.43D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.80D-08 Max=7.67D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.25D-09 Max=9.63D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.87D-09 Max=6.08D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.22D-10 Max=2.73D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.39D-10 Max=6.46D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.82D-11 Max=1.45D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.48D-11 Max=5.28D-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. PT4696.600S 2021-04-24T10:15:39.000 1-A'. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F Al -0.516495 1.125681 0.068037 -0.297833 0.620610 1.00000 -58.68407 -26.51956 -26.48065 -8.72894 -8.53207 -6.47520 -6.45503 -6.45501 -6.26600 -6.26570 -6.26559 -5.09296 -3.40102 -3.40011 -3.40005 -3.00902 -2.99969 -2.99967 -2.97752 -2.97752 -2.79639 -2.79629 -2.79616 -2.79582 -2.79581 -1.78845 -1.76438 -1.28712 -1.14182 -0.94724 -0.88464 -0.88457 -0.85267 -0.85098 -0.81657 -0.70493 -0.70476 -0.59490 -0.58761 -0.58609 -0.50247 -0.19210 -0.10833 -0.09911 -0.03493 0.08462 0.08743 0.08778 0.10491 0.10801 0.12222 0.12617 0.13659 0.15540 0.15852 0.16324 0.16729 0.17542 0.17676 0.19711 0.20409 0.20596 0.22391 0.22964 0.23636 0.27156 0.27773 0.28687 0.30366 0.34650 0.52138 0.55106 0.60554 0.60612 0.61024 0.71905 0.72119 0.73413 0.73946 0.74455 0.74625 0.75269 0.75553 0.78052 0.79934 0.83769 0.84411 0.84807 0.84814 0.86921 0.86990 0.87300 0.93493 0.97568 0.99706 1.01151 1.01614 1.01883 1.01962 1.01970 1.02595 1.02933 1.03712 1.04493 1.08058 1.30620 1.31780 1.38111 1.39717 1.39997 1.43873 1.44611 1.47514 1.49047 1.49391 1.53436 1.55811 1.56847 1.58844 1.61956 1.66062 1.71739 1.97059 2.00005 2.06999 2.07049 2.11633 2.12224 2.17867 2.21454 2.21612 2.36851 2.37976 2.59974 2.65228 3.32449 3.32483 3.33898 3.33913 3.38503 3.38778 3.38915 3.50474 3.50608 3.50710 3.50771 3.50825 3.50842 3.50937 3.51101 3.51576 3.57996 3.59850 3.82613 3.99621 4.12526 4.23632 4.90016 5.00779 7.05539 7.16578 7.16579 7.17208 7.17313 7.18263 7.18301 7.19462 7.19462 7.19616 7.19620 7.20833 7.20936 7.23400 7.53147 8.65648 8.65656 8.69542 8.69752 8.76783 8.76828 8.84619 8.85721 9.06341 9.19530 9.68166 9.69267 9.89580 34.33918 34.34955 34.52558 34.52722 34.53940 34.55124 45.08133 45.08901 58.27093 58.34161 108.99128 109.16038 1-A'. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F Al -0.518795 1.127734 0.036619 -0.302937 0.657379 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1318 5.5706 -0.0000 5.6844 -56.4046 -56.6202 -68.9966 -0.0384 0.0000 0.0000 4.2692 4.0536 -8.3228 -0.0384 0.0000 0.0000 24.8763 -5.4738 -0.0000 -6.6951 4.8147 -0.0000 11.0439 -8.0937 -0.0000 -0.0000 -1939.1520 -816.3710 -82.0817 -116.5469 0.0000 -183.6880 -0.0000 0.0000 0.0000 -437.3624 -328.7433 -158.8919 0.0000 0.0000 -55.2566 (A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(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' -1097.099325 -1098.7236776 3.701E-9 4.404E-6 CS [SG(Al1F2Xe2)] 0.9629 2.0519714 0. 0.000012661 -0.000004902 0.000000000 -0.000002630 0.000000499 -0.000000000 -0.000001009 -0.000000663 -0.000000000 -0.000000255 0.000000509 -0.000000000 -0.000008767 0.000004558 -0.000000000 327.5643444 AuxInfo=1/0/N:5;1,4,2;3/E:;(1,2);/rA:5nF2XeXeFAl1/rB:s1;;s2;s1;/rC:.6326,1.5608,0;2.2,-.0695,0;-2.2874,-.8416,0;3.5172,-1.436,0;-.8007,2.6817,0;/R:/0/N:5,4,1,2;3/CRV:1.1,3.2; Gaussian 16 GINC-NODE34 CERPA Def2-TZVP EM64L-G16RevB.01 7 CS[SG(AlF2Xe2)] RMP2-FC Gen Freq #NGeom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/ChkBas Freq 0 0 0 0 0 327.5643444 AuxInfo=1/0/N:5;1,4,2;3/E:;(1,2);/rA:5nF2XeXeFAl1/rB:s1;;s2;s1;/rC:.6326,1.5608,0;2.2,-.0695,0;-2.2874,-.8416,0;3.5172,-1.436,0;-.8007,2.6817,0;/R:/0/N:5,4,1,2;3/CRV:1.1,3.2; Def2-TZVP Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 1 1 2 3 2 5 4 5 2.2615 1.8196 1.898 3.8241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 1 5 3 74.8492 calculate|D2E/DX2|analytically A2 A3 A4 A5 2 1 2 1 1 2 1 2 5 4 5 4 3 3 3 3 -1 -1 -2 -2 171.901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0751 180.0 180.0 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00120 0.01363 0.01466 0.02782 0.05501 0.08076 0.11634 0.11730 0.24038 Angle between quadratic step and forces= 41.74 degrees. 1 2 0.00026017 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 A1 A2 A3 A4 A5 4.27364 3.43855 3.58662 7.22657 1.30637 3.00024 3.14290 3.14159 3.14159 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00012 0.00000 -0.00008 0.00023 -0.00037 0.00000 -0.00000 0.00000 -0.00008 0.00012 0.00000 -0.00008 0.00023 -0.00037 0.00000 0.00000 0.00000 4.27356 3.43867 3.58662 7.22650 1.30660 2.99986 3.14291 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000004 0.000444 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.231830e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 1 1 2 3 2 5 4 5 2.2615 1.8196 1.898 3.8241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 1 5 3 74.8492 -DE/DX|=|0.0 A2 A3 A4 2 1 2 1 2 1 5 4 5 3 3 3 -1 -1 -2 171.901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0751 180.0 1 0.000000 2.261511 0.000000 3.781227 4.553290 0.000000 4.159468 1.897958 5.834898 0.000000 1.819602 4.071043 3.824137 5.966538 0.000000 AlF2Xe2(1+) CS 2 CS 2 C1 1 0 0 0 0 0 327.5643444 AuxInfo=1/0/N:5;1,4,2;3/E:;(1,2);/rA:5nF2XeXeFAl1/rB:s1;;s2;s1;/rC:0,1.722,0;1.9547,.5847,0;-2.1482,-1.3897,0;3.5965,-.3677,0;-1.686,2.4064,0;/R:/0/N:5,4,1,2;3/CRV:1.1,3.2; 1.4105700 0.3176282 0.2592508 (A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A') (A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(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 -1097.09932504 0.5027172925e-01 0.2448541805e+00 0.5027172925e-01 -0.2677133838e+00 -0.1088925779e+01 -0.2677133838e+00 0.1159912772e+01 -0.1624352546e+01 -0.10987236775854e+04 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=298446233. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 18. 15 vectors produced by pass 0 Test12= 3.60D-14 5.56D-09 XBig12= 3.70D+01 4.01D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.60D-14 5.56D-09 XBig12= 2.79D+00 5.53D-01. 15 vectors produced by pass 2 Test12= 3.60D-14 5.56D-09 XBig12= 1.31D-01 8.59D-02. 15 vectors produced by pass 3 Test12= 3.60D-14 5.56D-09 XBig12= 3.93D-03 1.27D-02. 15 vectors produced by pass 4 Test12= 3.60D-14 5.56D-09 XBig12= 7.26D-05 1.64D-03. 15 vectors produced by pass 5 Test12= 3.60D-14 5.56D-09 XBig12= 9.20D-07 1.95D-04. 15 vectors produced by pass 6 Test12= 3.60D-14 5.56D-09 XBig12= 1.35D-08 2.88D-05. 10 vectors produced by pass 7 Test12= 3.60D-14 5.56D-09 XBig12= 1.23D-10 1.96D-06. 3 vectors produced by pass 8 Test12= 3.60D-14 5.56D-09 XBig12= 9.30D-13 2.29D-07. 3 vectors produced by pass 9 Test12= 3.60D-14 5.56D-09 XBig12= 8.87D-15 2.01D-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. 0.5027172925e-01 0.2448541805e+00 0.5027172925e-01 -0.2677133838e+00 -0.1088925779e+01 -0.2677133838e+00 0.1640364374e+01 -0.1624352546e+01 -0.10987236775854e+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=3.68D-03 Max=1.61D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.99D-04 Max=3.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.07D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-04 Max=4.47D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.45D-05 Max=6.75D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.51D-05 Max=6.24D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.84D-06 Max=1.14D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.75D-07 Max=1.87D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.52D-07 Max=4.81D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.55D-08 Max=2.43D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.80D-08 Max=7.67D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.25D-09 Max=9.63D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.87D-09 Max=6.08D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.22D-10 Max=2.73D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.39D-10 Max=6.46D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.82D-11 Max=1.45D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.48D-11 Max=5.28D-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 PT6176.200S 2021-04-24T10:36:21.000 -58.68407 -26.51956 -26.48065 -8.72894 -8.53207 -6.47520 -6.45503 -6.45501 -6.26600 -6.26570 -6.26559 -5.09296 -3.40102 -3.40011 -3.40005 -3.00902 -2.99969 -2.99967 -2.97752 -2.97752 -2.79639 -2.79629 -2.79616 -2.79582 -2.79581 -1.78845 -1.76438 -1.28712 -1.14182 -0.94724 -0.88464 -0.88457 -0.85267 -0.85098 -0.81657 -0.70493 -0.70476 -0.59490 -0.58761 -0.58609 -0.50247 -0.19210 -0.10833 -0.09911 -0.03493 0.08462 0.08743 0.08778 0.10491 0.10801 0.12222 0.12617 0.13659 0.15540 0.15852 0.16324 0.16729 0.17542 0.17676 0.19711 0.20409 0.20596 0.22391 0.22964 0.23636 0.27156 0.27773 0.28687 0.30366 0.34650 0.52138 0.55106 0.60554 0.60612 0.61024 0.71905 0.72119 0.73413 0.73946 0.74455 0.74625 0.75269 0.75553 0.78052 0.79934 0.83769 0.84411 0.84807 0.84814 0.86921 0.86990 0.87300 0.93493 0.97568 0.99706 1.01151 1.01614 1.01883 1.01962 1.01970 1.02595 1.02933 1.03712 1.04493 1.08058 1.30620 1.31780 1.38111 1.39717 1.39997 1.43873 1.44611 1.47514 1.49047 1.49391 1.53436 1.55811 1.56847 1.58844 1.61956 1.66062 1.71739 1.97059 2.00005 2.06999 2.07049 2.11633 2.12224 2.17867 2.21454 2.21612 2.36851 2.37976 2.59974 2.65228 3.32449 3.32483 3.33898 3.33913 3.38503 3.38778 3.38915 3.50474 3.50608 3.50710 3.50771 3.50825 3.50842 3.50937 3.51101 3.51576 3.57996 3.59850 3.82613 3.99621 4.12526 4.23632 4.90016 5.00779 7.05539 7.16578 7.16579 7.17208 7.17313 7.18263 7.18301 7.19462 7.19462 7.19616 7.19620 7.20833 7.20936 7.23400 7.53147 8.65648 8.65656 8.69542 8.69752 8.76783 8.76828 8.84619 8.85721 9.06341 9.19530 9.68166 9.69267 9.89580 34.33918 34.34955 34.52558 34.52722 34.53940 34.55124 45.08133 45.08901 58.27093 58.34161 108.99128 109.16038 1-A'. Mulliken charges: 1 1 2 3 4 5 F Xe Xe F Al -0.518794 1.127734 0.036619 -0.302937 0.657379 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 F Xe Xe F Al -0.518794 1.127734 0.036619 -0.302937 0.657379 1.00000 123.105 -21.532 96.577 -0.000 -0.000 66.537 85.801 -8.713 78.902 -0.000 0.000 69.104 -0.4549 -0.3302 -0.2583 0.0008 0.0013 0.0015 9.8779 42.3950 62.2245 1 2 3 4 5 6 7 8 9 A'|A'|A"|A'|A"|A'|A'|A'|A' 9.8779 42.3950 62.2245 76.1524 174.4302 176.9794 225.0921 482.0688 617.8539 54.5837 34.4121 21.4702 22.2989 23.0610 23.0136 27.5957 21.1327 21.2621 0.0031 0.0364 0.0490 0.0762 0.4134 0.4247 0.8238 2.8935 4.7822 0.8621 10.2523 0.9105 3.8317 7.1042 11.4648 12.4036 509.4666 90.1568 -0.10 0.26 0.00 -0.32 -0.13 0.00 0.42 0.08 0.00 -0.51 -0.45 -0.00 -0.04 0.38 -0.00 0.21 0.42 -0.00 0.03 0.09 -0.00 -0.11 -0.27 -0.00 -0.15 -0.21 0.00 0.34 0.71 0.00 -0.00 -0.00 0.66 -0.00 0.00 0.08 -0.00 -0.00 0.01 0.00 0.00 -0.58 0.00 0.00 -0.47 -0.31 -0.53 -0.00 -0.04 -0.10 -0.00 0.02 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5.144 3 0.597 1.972 4.385 4 0.599 1.965 3.988 5 0.627 1.874 2.387 6 0.628 1.871 2.360 7 0.650 1.803 1.918 8 0.838 1.290 0.705 9 0.978 0.994 0.420 0.517722e+17 16.714097 38.485631 0.468353e+19 18.670573 42.990584 0.867602e+02 1.938321 4.463148 1 0.209767e+02 1.321736 3.043410 2 0.487944e+01 0.688370 1.585030 3 0.331779e+01 0.520850 1.199300 4 0.270593e+01 0.432317 0.995447 5 0.115365e+01 0.062073 0.142929 6 0.113605e+01 0.055399 0.127561 7 0.876873e+00 -0.057064 -0.131394 8 0.346318e+00 -0.460524 -1.060397 9 0.237227e+00 -0.624836 -1.438739 0.784868e+04 3.894797 8.968101 1 0.214826e+02 1.332087 3.067244 2 0.540499e+01 0.732795 1.687322 3 0.385526e+01 0.586054 1.349438 4 0.325174e+01 0.512116 1.179190 5 0.175734e+01 0.244856 0.563801 6 0.174122e+01 0.240853 0.554584 7 0.150941e+01 0.178807 0.411718 8 0.110822e+01 0.044628 0.102759 9 0.105342e+01 0.022603 0.052044 0.100000e+01 0.000000 0.000000 0.234329e+09 8.369825 19.272235 0.254654e+07 6.405951 14.750247 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1-A' -1097.099325 -1098.7236776 4.153E-10 4.403E-6 0.0042535 0.0125598 CS [SG(Al1F2Xe2)] 0.9629001 2.0519714 0. -1.598845 1.1260254 0. 1.1956034 -1.2569825 0. 0. 0. -0.163803 2.1110836 -1.0112287 0. -1.2223851 1.9267255 0. 0. 0. 0.8396996 -0.0069658 -0.0663952 0. -0.1088955 -0.1272313 0. 0. 0. 0.0690855 -0.7677714 0.5132344 0. 0.6145412 -0.7083089 0. 0. 0. -0.1649134 1.2624987 -0.5616359 0. -0.4788638 1.1657972 0. 0. 0. 0.4199312 109.7377661|-25.2893902|109.9442802|0.|0.|66.5370592 0.000012661 -0.000004896 0.000000000 -0.000002631 0.000000491 -0.000000000 -0.000001009 -0.000000663 -0.000000000 -0.000000257 0.000000515 -0.000000000 -0.000008763 0.000004553 -0.000000000 327.5643444 AuxInfo=1/0/N:5;1,4,2;3/E:;(1,2);/rA:5nF2XeXeFAl1/rB:s1;;s2;s1;/rC:.6326,1.5608,0;2.2,-.0695,0;-2.2874,-.8416,0;3.5172,-1.436,0;-.8007,2.6817,0;/R:/0/N:5,4,1,2;3/CRV:1.1,3.2;