Orca 5.0.3 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl Cl S P O O O N C C C C C C C C C H H H H H H H H H H H 1 1 1 2 3 4 4 4 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 339.4989609999999 AuxInfo=1/0/N:13,14,10,11,16,17,15,18,12,2,1,3,9,6,7,8,5,4/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,17.4,18.1/rA:29nClClClS1P4OOON2CCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s5;;s6;s7;s8s9;s10;s11;s1s12;s15;s2s16;s3s9s17;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;/rC:-.2151,3.3646,.2641;-4.6349,.3211,-.1882;-2.7422,-2.2179,-.0777;2.1053,-1.2163,-1.691;2.1534,-.4616,.0602;1.8963,-1.3856,1.32;3.4846,.3015,.4756;1.0893,.7611,.3501;-.7967,-.5209,.134;2.0329,-2.8168,1.2699;4.2916,1.0112,-.4726;-.2354,.6585,.2123;.7102,-3.4905,.9961;3.6451,2.2898,-.9567;-.9828,1.8374,.1682;-2.3523,1.7293,.0462;-2.937,.4733,-.0351;-2.0975,-.6322,.013;2.7703,-3.0997,.5153;2.4284,-3.0981,2.2455;5.218,1.2218,.06;4.525,.3536,-1.3132;.8412,-4.5717,1.0568;-.045,-3.1987,1.7242;.3402,-3.2465,.0026;4.3634,2.8461,-1.5595;2.7754,2.0917,-1.5825;3.3366,2.9233,-.1261;-2.9677,2.6173,.0102; 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 1013 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 767 ENuc 2170.7406567760 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 2.525e-05 Time for diagonalization 0.380 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.266 sec Total time needed 0.657 sec 17 17 17 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 339.4989609999999 AuxInfo=1/0/N:13,14,10,11,16,17,15,18,12,2,1,3,9,6,7,8,5,4/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,17.4,18.1/rA:29nClClClS1P4OOON2CCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s5;;s6;s7;s8s9;s10;s11;s1s12;s15;s2s16;s3s9s17;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;/rC:-.2151,3.3646,.2641;-4.6349,.3211,-.1882;-2.7422,-2.2179,-.0777;2.1053,-1.2163,-1.691;2.1534,-.4616,.0602;1.8963,-1.3856,1.32;3.4846,.3015,.4756;1.0893,.7611,.3501;-.7967,-.5209,.134;2.0329,-2.8168,1.2699;4.2916,1.0112,-.4726;-.2354,.6585,.2123;.7102,-3.4905,.9961;3.6451,2.2898,-.9567;-.9828,1.8374,.1682;-2.3523,1.7293,.0462;-2.937,.4733,-.0351;-2.0975,-.6322,.013;2.7703,-3.0997,.5153;2.4284,-3.0981,2.2455;5.218,1.2218,.06;4.525,.3536,-1.3132;.8412,-4.5717,1.0568;-.045,-3.1987,1.7242;.3402,-3.2465,.0026;4.3634,2.8461,-1.5595;2.7754,2.0917,-1.5825;3.3366,2.9233,-.1261;-2.9677,2.6173,.0102; 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 4 339.4989609999999 AuxInfo=1/0/N:13,14,10,11,16,17,15,18,12,2,1,3,9,6,7,8,5,4/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,13.2,17.4,18.1/rA:29nClClClS1P4OOON2CCC3CCC3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s5;s5;;s6;s7;s8s9;s10;s11;s1s12;s15;s2s16;s3s9s17;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s16;/rC:-.2151,3.3646,.2641;-4.6349,.3211,-.1882;-2.7422,-2.2179,-.0777;2.1053,-1.2163,-1.691;2.1534,-.4616,.0602;1.8963,-1.3856,1.32;3.4846,.3015,.4756;1.0893,.7611,.3501;-.7967,-.5209,.134;2.0329,-2.8168,1.2699;4.2916,1.0112,-.4726;-.2354,.6585,.2123;.7102,-3.4905,.9961;3.6451,2.2898,-.9567;-.9828,1.8374,.1682;-2.3523,1.7293,.0462;-2.937,.4733,-.0351;-2.0975,-.6322,.013;2.7703,-3.0997,.5153;2.4284,-3.0981,2.2455;5.218,1.2218,.06;4.525,.3536,-1.3132;.8412,-4.5717,1.0568;-.045,-3.1987,1.7242;.3402,-3.2465,.0026;4.3634,2.8461,-1.5595;2.7754,2.0917,-1.5825;3.3366,2.9233,-.1261;-2.9677,2.6173,.0102; -2750.37211748 2170.74065678 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72.5240 72.5855 73.2276 73.4480 74.1481 74.2394 74.8323 74.8887 75.1163 75.5481 75.7544 76.2382 76.4496 77.1496 77.3600 77.4634 77.8213 78.3463 78.6215 78.7730 78.9690 79.4663 79.5212 79.9092 80.2987 80.4297 80.6773 80.7649 80.9656 81.2272 81.4322 81.5606 81.7956 82.2669 82.5573 82.8065 82.9855 83.0095 83.3402 83.7851 83.9906 84.2288 84.3084 84.4644 84.6915 85.0058 85.2269 85.3293 85.7980 86.1015 86.3227 86.3756 86.6683 86.8422 86.9332 87.1459 87.2656 87.5675 87.9099 88.0787 88.1877 88.4222 89.0166 89.1630 89.4401 89.5044 89.8645 90.0187 90.4364 90.5677 90.8756 91.0155 91.4131 91.4459 91.7787 92.0479 92.0760 92.4318 92.5582 93.0787 93.7009 93.9415 94.1584 94.2999 94.5556 94.7740 94.8697 95.5759 96.1587 96.4080 96.9790 97.2155 97.3201 97.4483 97.5648 97.7987 97.9325 98.5670 98.8041 99.2741 100.0193 100.0725 100.1409 100.3351 100.5230 100.7193 100.9885 101.3103 101.4635 101.7919 102.5264 102.7044 102.9414 103.5557 103.8230 104.6014 104.8505 105.0467 105.4324 106.0384 106.2008 106.3815 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