Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl S O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32nClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:-3.5651,-1.5286,-.9876;.7767,-1.0552,1.0011;1.2523,-.1198,-1.424;2.9985,.0198,.0112;3.8704,.57,-1.0166;3.5547,-.1409,1.3414;1.7307,-.2975,-.3307;3.7801,2.0841,-1.1171;4.2289,-1.4871,1.5567;-.8192,-1.1904,.1748;-1.703,.0296,.2195;-2.995,-.0414,-.3002;-1.3028,1.2474,.7546;-3.8546,1.0441,-.2876;-2.1491,2.3446,.7759;-3.4279,2.2452,.2542;4.8913,.2646,-.7773;3.624,.1141,-1.9742;4.2735,.6674,1.4939;2.7764,.019,2.0895;4.0197,2.5648,-.1674;4.4821,2.4582,-1.863;2.7785,2.3912,-1.4135;3.515,-2.3037,1.4552;5.0323,-1.649,.8374;4.6617,-1.5407,2.5559;-1.315,-2.0291,.6672;-.6427,-1.4924,-.8584;-.309,1.3333,1.1723;-4.8491,.9461,-.7004;-1.8042,3.2777,1.2005;-4.096,3.0957,.2666; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 964 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 742 ENuc 1329.5861271587 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.583e-06 Time for diagonalization 0.197 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.106 sec Total time needed 0.306 sec 17 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32nClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:-3.5651,-1.5286,-.9876;.7767,-1.0552,1.0011;1.2523,-.1198,-1.424;2.9985,.0198,.0111;3.8704,.57,-1.0166;3.5547,-.1409,1.3414;1.7307,-.2975,-.3307;3.7801,2.0841,-1.1171;4.2289,-1.4871,1.5567;-.8192,-1.1904,.1748;-1.703,.0296,.2195;-2.995,-.0414,-.3002;-1.3028,1.2474,.7546;-3.8546,1.0441,-.2876;-2.1491,2.3446,.7759;-3.4279,2.2452,.2542;4.8913,.2646,-.7773;3.624,.1141,-1.9742;4.2735,.6674,1.4939;2.7764,.019,2.0895;4.0197,2.5648,-.1674;4.4821,2.4582,-1.863;2.7785,2.3912,-1.4135;3.515,-2.3037,1.4552;5.0323,-1.649,.8374;4.6617,-1.5407,2.5559;-1.315,-2.0291,.6672;-.6427,-1.4924,-.8584;-.309,1.3333,1.1723;-4.8491,.9461,-.7004;-1.8042,3.2777,1.2005;-4.096,3.0957,.2666; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32nClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:-3.5651,-1.5286,-.9876;.7767,-1.0552,1.0011;1.2523,-.1198,-1.424;2.9985,.0198,.0112;3.8704,.57,-1.0166;3.5547,-.1409,1.3414;1.7307,-.2975,-.3307;3.7801,2.0841,-1.1171;4.2289,-1.4871,1.5567;-.8192,-1.1904,.1748;-1.703,.0296,.2195;-2.995,-.0414,-.3002;-1.3028,1.2474,.7546;-3.8546,1.0441,-.2876;-2.1491,2.3446,.7759;-3.4279,2.2452,.2542;4.8913,.2646,-.7773;3.624,.1141,-1.9742;4.2735,.6674,1.4939;2.7764,.019,2.0895;4.0197,2.5648,-.1674;4.4821,2.4582,-1.863;2.7785,2.3912,-1.4135;3.515,-2.3037,1.4552;5.0323,-1.649,.8374;4.6617,-1.5407,2.5559;-1.315,-2.0291,.6672;-.6427,-1.4924,-.8584;-.309,1.3333,1.1723;-4.8491,.9461,-.7004;-1.8042,3.2777,1.2005;-4.096,3.0957,.2666; -1455.38009726 1329.58612716 -2784.96622442 -4637.72074256 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7.1692 7.4463 7.5920 7.7567 7.9636 8.0435 8.2324 8.3190 8.4607 8.7207 8.9007 8.9758 9.0929 9.2474 9.3735 9.5239 9.6328 9.6776 10.1735 10.3126 10.4718 10.7256 10.9790 11.0667 11.2264 11.2774 11.4103 11.5754 11.8043 12.0870 12.1758 12.2965 12.6241 12.6373 12.8137 12.8482 13.0936 13.2540 13.3224 13.3920 13.5246 13.5609 13.5936 13.7231 13.9172 13.9853 14.0027 14.1657 14.2010 14.3755 14.5324 14.5800 14.8445 14.8982 15.1211 15.1404 15.3256 15.4280 15.5327 15.7106 16.0152 16.1371 16.2147 16.3858 16.5411 16.9790 17.1098 17.2220 17.3570 17.4141 17.7856 18.0499 18.5336 18.6926 18.7574 18.8294 18.9648 19.3699 19.5207 19.6185 19.9048 20.0899 20.2402 20.5806 20.7506 20.8801 21.2880 21.4379 21.7843 21.9093 22.0607 22.2282 22.4933 22.6408 22.7682 22.9444 23.1488 23.4336 23.7575 24.0437 24.1818 24.4009 24.5278 24.9854 25.2515 25.6253 25.7687 25.8169 26.1255 26.2916 26.3619 26.5972 26.7674 27.0521 27.3865 27.6671 27.7765 27.8810 28.3108 28.4695 28.7246 28.9345 29.1735 29.2722 29.4159 29.7180 29.7817 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