Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 32 Cl Cl O N N C C 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 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1089 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 807 ENuc 1653.0913518624 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 7.355e-06 Time for diagonalization 0.360 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.162 sec Total time needed 0.525 sec 17 17 8 7 7 6 6 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 1 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 283.06859999999983 AuxInfo=1/0/N:19,18,15,10,17,11,13,14,7,12,16,8,9,6,2,1,5,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,17.2/rA:33ClClONN2CCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s6;s1s8;s8;s4;s4s5;s3;s9;s10;s2s14s15;s5s11;s13;s18;s6;s7;s7;s10;s11;s12;s13;s13;s14;s15;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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114.3536 114.6212 114.7737 114.8116 115.2809 115.5566 115.7937 115.9642 116.0741 116.3004 116.6124 116.8153 117.2758 117.3241 117.8265 117.9425 118.0292 118.1059 118.5666 118.9446 119.2284 119.2955 119.6019 120.2152 120.3611 120.7013 120.9881 121.3893 121.5336 121.6268 121.8328 122.2376 122.4779 122.9613 123.2104 123.7430 123.8188 123.9623 124.4876 125.0499 125.1526 125.7315 126.1558 126.4682 127.0364 127.3120 127.5589 127.9527 128.5229 128.5687 128.9620 129.5515 129.7578 130.2339 130.6023 131.0714 131.3412 131.5286 131.8102 131.9874 132.4201 132.7726 132.8914 133.2553 133.6367 133.8200 134.4592 134.6507 135.0375 135.2010 135.4530 135.8494 136.0130 136.2018 136.3320 136.8674 137.2926 138.1706 138.4575 138.7217 138.9746 139.2117 139.6488 140.0616 140.7045 140.8166 141.5733 141.9439 142.5782 142.6682 143.0349 143.1639 143.4633 144.0819 144.2841 144.6506 145.0406 145.4145 145.9784 146.1847 146.3608 146.8151 147.1033 147.5914 148.1383 148.2401 148.5763 149.0809 149.3582 149.9647 150.5902 150.7176 151.1501 151.3330 151.7790 152.2992 152.5997 153.1411 153.5183 153.7499 153.9738 154.4613 154.8906 155.1974 155.4423 155.9903 156.6752 156.8766 157.0644 157.6517 158.2087 158.7435 159.4668 160.4172 161.8097 161.8408 163.9077 164.2532 165.0164 165.6121 167.2890 168.1727 169.4940 171.6147 174.2051 174.2894 175.5618 176.2950 178.3237 186.2074 188.5819 190.8653 196.6093 202.3455 206.8239 221.3007 222.4591 222.7065 223.1578 223.5734 224.1555 227.0671 227.5998 228.9253 230.1017 294.5760 295.0735 297.1236 299.2850 312.2015 312.9092 611.3053 622.3713 628.1036 630.5380 631.7518 633.8442 634.9882 636.4842 638.0208 643.2668 645.5787 646.0531 647.0828 651.5102 713.0871 715.8751 883.3999 906.2861 1214.0300 -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 23 24 25 26 27 28 29 30 31 32 Cl Cl O N N C C 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 -0.071409 -0.066225 -0.353295 -0.029499 -0.310955 0.223354 -0.152748 0.047688 -0.035885 -0.189703 -0.124603 0.034446 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1.0012 0 8 1 15 2 5 2 12 3 6 3 10 3 11 4 11 4 16 5 6 5 7 5 19 6 20 6 21 7 8 7 9 8 13 9 14 9 22 10 16 10 23 11 24 12 17 12 25 12 26 13 15 13 27 14 15 14 28 16 29 17 18 17 30 18 31 18 32 -0.017769155 -1647.101506776874 -20.68243 21.85319 1.17076 12.20792 -11.44562 0.76231 5.26933 -4.71190 0.55743 1.50417 3.82330