Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O O C C C C H H H H H H 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 144.0392 AuxInfo=1/0/N:7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:16nOOOOO1O1CCC3C3HHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;s3;s4;/rC:-.4729,-.133,1.635;.7071,-1.3629,-.6463;-2.4904,-1.2006,.2979;1.7411,1.9326,.2272;-2.2321,.154,-1.4592;2.7921,-.0362,.3468;-.6525,.3199,.3343;.5728,.0215,-.5428;-1.8759,-.241,-.3845;1.8247,.6199,.0693;-.7974,1.4022,.3856;.4241,.4858,-1.5279;-.3382,-1.0858,1.6132;1.6246,-1.5954,-.4581;-3.2338,-1.5203,-.2308;2.5606,2.257,.624; 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 556 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 78 Dim 394 ENuc 579.0745878978 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 1.062e-04 Time for diagonalization 0.038 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.070 sec 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 144.0392 AuxInfo=1/0/N:7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:16nOOOOO1O1CCC3C3HHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;s3;s4;/rC:-.4729,-.133,1.635;.7071,-1.3629,-.6463;-2.4904,-1.2006,.2979;1.7411,1.9326,.2272;-2.2321,.154,-1.4592;2.7921,-.0362,.3468;-.6525,.3199,.3343;.5728,.0215,-.5428;-1.8759,-.241,-.3845;1.8247,.6199,.0693;-.7974,1.4022,.3856;.4241,.4858,-1.5279;-.3382,-1.0858,1.6132;1.6246,-1.5954,-.4581;-3.2338,-1.5203,-.2308;2.5606,2.257,.624; 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 4 144.0392 AuxInfo=1/0/N:7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:16nOOOOO1O1CCC3C3HHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;s3;s4;/rC:-.4729,-.133,1.635;.7071,-1.3629,-.6463;-2.4904,-1.2006,.2979;1.7411,1.9326,.2272;-2.2321,.154,-1.4592;2.7921,-.0362,.3468;-.6525,.3199,.3343;.5728,.0215,-.5428;-1.8759,-.241,-.3845;1.8247,.6199,.0693;-.7974,1.4022,.3856;.4241,.4858,-1.5279;-.3382,-1.0858,1.6132;1.6246,-1.5954,-.4581;-3.2338,-1.5203,-.2308;2.5606,2.257,.624; -607.50265537 579.07458790 -1186.57724327 -1982.43115051 795.85390724 -1212.79295969 605.29030432 2.00365502 39.000007472541 39.000007472541 78.000014945081 -52.886952863645 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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106.9169 107.2842 107.7611 108.1663 108.5671 109.1461 109.5747 110.7670 111.3394 111.6144 111.9843 112.2116 112.7258 113.3771 114.0054 114.2367 114.8196 115.9017 116.2319 116.7197 117.8494 117.9732 118.3027 119.6155 119.8896 120.3617 122.1456 122.3257 122.9089 123.9296 124.7128 125.3947 127.2205 127.3561 127.9571 128.2571 130.4385 130.8241 133.4521 134.5598 135.6751 135.9687 136.2502 136.4119 137.6674 138.2368 138.5652 139.2028 139.9619 141.2685 142.5172 142.8640 142.9622 144.1410 144.4484 145.7840 149.0419 149.4698 151.3206 152.0122 152.5866 152.7252 153.1590 153.3800 154.6755 155.2354 156.0666 156.4455 157.5916 158.0251 163.1110 164.1699 164.6280 165.5064 166.3001 166.9238 168.8973 169.2793 170.6123 170.8994 174.6661 175.2189 175.6693 176.1276 177.7739 178.0752 178.3623 178.5134 179.6699 179.8903 180.0408 180.6023 181.2392 181.7611 183.4830 183.9994 184.1454 184.3621 185.0753 185.4328 185.6603 186.7531 187.1356 187.4057 188.6922 188.8064 189.4386 189.7421 191.3278 192.3563 192.4591 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