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 Cl Cl Cl O O O N C C C C C C C H H H H 1 1 1 2 2 2 3 4 4 4 4 4 4 4 5 5 5 5 252.4387999999999 AuxInfo=1/0/N:11,10,12,9,14,13,8,2,1,3,7,5,6,4/CRV:1.3,3.3,4.3,5.3,6.3,7.3,11.2,13.1/rA:18nClClClOOO1N2C3C3CC3C3C3C3HHHH/rB:;;;;;;s4s7;s1s8;s4;s9;s2s11;s3s7s12;s5s6s10;s10;s10;s11;s5;/rC:-.5933,-3.2695,.017;3.6416,.0494,.258;1.6467,2.4337,-.3704;-2.0045,-.7798,-.54;-2.5869,.7505,1.5297;-3.509,2.3544,.2711;-.2017,.6189,-.428;-.7047,-.5882,-.349;.0955,-1.7048,-.0785;-2.7971,.3539,-.8015;1.4436,-1.5011,.1091;1.9659,-.2152,.0247;1.0852,.819,-.251;-2.9933,1.28,.3815;-2.409,.9479,-1.6314;-3.7743,-.034,-1.0934;2.0955,-2.3368,.3221;-2.7429,1.3928,2.235; 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 736 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 523 ENuc 1215.2705708913 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 2.630e-05 Time for diagonalization 0.058 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.042 sec Total time needed 0.101 sec 17 17 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 252.4387999999999 AuxInfo=1/0/N:11,10,12,9,14,13,8,2,1,3,7,5,6,4/CRV:1.3,3.3,4.3,5.3,6.3,7.3,11.2,13.1/rA:18nClClClOOO1N2C3C3CC3C3C3C3HHHH/rB:;;;;;;s4s7;s1s8;s4;s9;s2s11;s3s7s12;s5s6s10;s10;s10;s11;s5;/rC:-.5933,-3.2695,.017;3.6416,.0494,.258;1.6467,2.4337,-.3704;-2.0045,-.7798,-.54;-2.5869,.7505,1.5297;-3.509,2.3544,.2711;-.2017,.6189,-.428;-.7047,-.5882,-.349;.0955,-1.7048,-.0785;-2.7971,.3539,-.8015;1.4436,-1.5011,.1091;1.9659,-.2152,.0247;1.0852,.819,-.251;-2.9933,1.28,.3815;-2.409,.9479,-1.6314;-3.7743,-.034,-1.0934;2.0955,-2.3368,.3221;-2.7429,1.3928,2.235; 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 8 252.4387999999999 AuxInfo=1/0/N:11,10,12,9,14,13,8,2,1,3,7,5,6,4/CRV:1.3,3.3,4.3,5.3,6.3,7.3,11.2,13.1/rA:18nClClClOOO1N2C3C3CC3C3C3C3HHHH/rB:;;;;;;s4s7;s1s8;s4;s9;s2s11;s3s7s12;s5s6s10;s10;s10;s11;s5;/rC:-.5933,-3.2695,.017;3.6416,.0494,.258;1.6467,2.4337,-.3704;-2.0045,-.7798,-.54;-2.5869,.7505,1.5297;-3.509,2.3544,.2711;-.2017,.6189,-.428;-.7047,-.5882,-.349;.0955,-1.7048,-.0785;-2.7971,.3539,-.8015;1.4436,-1.5011,.1091;1.9659,-.2152,.0247;1.0852,.819,-.251;-2.9933,1.28,.3815;-2.409,.9479,-1.6314;-3.7743,-.034,-1.0934;2.0955,-2.3368,.3221;-2.7429,1.3928,2.235; -1930.27580136 1215.27057089 -3145.54637226 -5073.49043194 1927.94405968 -3856.50343882 1926.22763745 2.00210160 63.999915045803 63.999915045803 127.999830091605 -113.399750385617 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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143.8922 144.8498 145.8969 146.1771 146.9832 147.8231 148.3138 149.2715 150.1636 151.4574 152.0443 152.5243 153.6313 154.3182 155.3397 155.9285 156.7253 158.5421 158.8753 161.2647 162.9294 164.3309 165.3492 166.0499 168.1629 169.0645 170.9008 175.1539 176.2605 177.5426 178.6079 178.9326 180.0844 181.6480 184.2489 185.2260 185.7221 186.5783 187.6803 188.6740 189.4139 191.9168 192.7316 196.1282 200.0469 201.4594 204.4715 206.3775 208.2013 220.7862 221.2379 221.4928 221.5026 222.5156 222.7831 223.2128 223.2856 223.7858 225.4112 227.0302 227.4595 227.6513 229.3667 230.1519 294.0111 294.4667 294.9014 296.6342 296.7929 297.3663 310.5788 312.7614 313.4373 613.7331 621.0155 624.5293 635.1423 635.9437 639.4187 640.4188 706.0047 714.4316 717.6912 891.7284 1195.6678 1197.5008 1211.3851 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl O O O N C C C C C C C H H H H -0.038300 -0.038272 -0.031078 -0.263498 -0.252780 -0.332147 -0.307044 0.429519 -0.095857 0.028810 -0.040757 -0.064522 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