Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl Cl Cl Cl Cl O C C C C C C C C C C H H H H H H H 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 313.3713999999999 AuxInfo=1/0/N:12,13,16,9,8,10,15,14,7,11,5,4,1,2,3,6/E:(1,2)(7,8)(11,12)(13,14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:23nClClClClClOCCCC3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6s7;s7;s7;s1s2s3s9;s10;s10;s4s13;s5s12;s14s15;s8;s8;s9;s9;s12;s13;s16;/rC:3.9985,.2662,-.8389;1.2453,.6144,-1.5704;2.1689,-1.9542,-.6507;-3.4575,-1.881,-.9504;-2.6831,3.2767,.3033;.8645,-1.6428,2.1482;.7751,-.3433,1.6209;.7714,-.5798,3.0689;2.0527,.1915,1.0038;-.5256,-.002,.9681;2.3303,-.2082,-.4406;-.9525,1.3194,.9474;-1.2978,-.9978,.3912;-2.4919,-.6515,-.2212;-2.1483,1.6361,.3302;-2.9325,.66,-.2651;1.6636,-.3742,3.6565;-.1656,-.4945,3.6125;2.8934,-.1687,1.6001;2.0705,1.2825,1.0506;-.3597,2.1001,1.4062;-.972,-2.0278,.4128;-3.8652,.9159,-.7465; 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 871 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 649 ENuc 1756.9339635620 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 7.610e-06 Time for diagonalization 0.067 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.048 sec Total time needed 0.118 sec 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 313.3713999999999 AuxInfo=1/0/N:12,13,16,9,8,10,15,14,7,11,5,4,1,2,3,6/E:(1,2)(7,8)(11,12)(13,14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:23nClClClClClOCCCC3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6s7;s7;s7;s1s2s3s9;s10;s10;s4s13;s5s12;s14s15;s8;s8;s9;s9;s12;s13;s16;/rC:3.9985,.2662,-.8389;1.2453,.6144,-1.5704;2.1689,-1.9542,-.6507;-3.4575,-1.881,-.9504;-2.6831,3.2767,.3033;.8645,-1.6428,2.1482;.7751,-.3433,1.6209;.7714,-.5798,3.0689;2.0527,.1915,1.0038;-.5256,-.002,.9681;2.3303,-.2082,-.4406;-.9525,1.3194,.9474;-1.2978,-.9978,.3912;-2.4919,-.6515,-.2212;-2.1483,1.6361,.3302;-2.9325,.66,-.2651;1.6636,-.3742,3.6565;-.1656,-.4945,3.6125;2.8934,-.1687,1.6001;2.0705,1.2825,1.0506;-.3597,2.1001,1.4062;-.972,-2.0278,.4128;-3.8652,.9159,-.7465; 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 4 313.3713999999999 AuxInfo=1/0/N:12,13,16,9,8,10,15,14,7,11,5,4,1,2,3,6/E:(1,2)(7,8)(11,12)(13,14,15)/CRV:1.3,2.3,3.3,6.3,7.3,8.3/rA:23nClClClClClOCCCC3CC3C3C3C3C3HHHHHHH/rB:;;;;;s6;s6s7;s7;s7;s1s2s3s9;s10;s10;s4s13;s5s12;s14s15;s8;s8;s9;s9;s12;s13;s16;/rC:3.9985,.2662,-.8389;1.2453,.6144,-1.5704;2.1689,-1.9542,-.6507;-3.4575,-1.881,-.9504;-2.6831,3.2767,.3033;.8645,-1.6428,2.1482;.7751,-.3433,1.6209;.7714,-.5798,3.0689;2.0527,.1915,1.0038;-.5256,-.002,.9681;2.3303,-.2082,-.4406;-.9525,1.3194,.9474;-1.2978,-.9978,.3912;-2.4919,-.6515,-.2212;-2.1483,1.6361,.3302;-2.9325,.66,-.2651;1.6636,-.3742,3.6565;-.1656,-.4945,3.6125;2.8934,-.1687,1.6001;2.0705,1.2825,1.0506;-.3597,2.1001,1.4062;-.972,-2.0278,.4128;-3.8652,.9159,-.7465; -2761.55278966 1756.93396356 -4518.48675322 -7301.06118282 2782.57442960 -5517.93707688 2756.38428722 2.00187510 79.999990936661 79.999990936661 159.999981873321 -150.273909882453 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 32 33 34 35 36 37 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225.4468 225.5664 225.7437 226.2366 226.7110 227.4135 227.5016 227.9356 228.9072 229.0679 229.3241 230.1562 294.7399 294.7968 294.9270 295.1399 295.4712 297.0437 297.1000 297.3932 297.7153 298.5515 309.9756 311.1686 312.1080 312.4758 312.9024 599.4801 613.6567 622.6362 625.8312 629.8225 635.0567 635.7938 638.0245 641.5468 651.5656 696.5298 701.8593 702.7393 713.1557 715.4145 1208.6633 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl O C C C C C C C C C C H H H H H H H -0.052165 -0.037677 -0.032855 -0.060052 -0.062989 -0.336450 0.233265 0.060719 -0.230304 -0.064622 0.148419 -0.183828 -0.095710 0.063253 0.093368 -0.147160 0.060840 0.069923 0.115642 0.115383 0.103063 0.122786 0.117149 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl O C C C C C C C C C C H H H H H H H 17.0522 17.0377 17.0329 17.0601 17.0630 8.3365 5.7667 5.9393 6.2303 6.0646 5.8516 6.1838 6.0957 5.9367 5.9066 6.1472 0.9392 0.9301 0.8844 0.8846 0.8969 0.8772 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