Orca 4.2.1 RELEASE 1 2 3 4 5 6 11s10p8d2f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p3d2f 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 33 34 35 36 37 38 39 40 I S O O O O O O N N N 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 2 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 I ECP Def2-ECP 0 I 1 493.14916999999997 AuxInfo=1/0/N:26,25,27,19,17,16,23,18,15,14,20,22,21,24,1,11,13,10,12,9,6,7,3,4,5,8,2/E:(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.2,21.1,22.1,23.1,24.1/rA:41ISO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;;;;;s2;s14;s14;s15;s1s16;s17s18;s5s6s15;s7s9s10;s10s11s12;s11s13;s8s12s13;s5;s23;s8;s16;s9;s17;s19;s10;s25;s25;s26;s26;s26;s27;s27;s27;s25;/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 1488 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 222 Dim 1063 ENuc 3067.5930668660 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 5.343e-06 Time for diagonalization 0.348 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.242 sec Total time needed 0.594 sec 53 16 8 8 8 8 8 8 7 7 7 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 1 493.14916999999997 AuxInfo=1/0/N:26,25,27,19,17,16,23,18,15,14,20,22,21,24,1,11,13,10,12,9,6,7,3,4,5,8,2/E:(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.2,21.1,22.1,23.1,24.1/rA:41ISO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;;;;;s2;s14;s14;s15;s1s16;s17s18;s5s6s15;s7s9s10;s10s11s12;s11s13;s8s12s13;s5;s23;s8;s16;s9;s17;s19;s10;s25;s25;s26;s26;s26;s27;s27;s27;s25;/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 8 493.14916999999997 AuxInfo=1/0/N:26,25,27,19,17,16,23,18,15,14,20,22,21,24,1,11,13,10,12,9,6,7,3,4,5,8,2/E:(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.2,21.1,22.1,23.1,24.1/rA:41ISO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;s2;s2;;;;;s2;;;;;s2;s14;s14;s15;s1s16;s17s18;s5s6s15;s7s9s10;s10s11s12;s11s13;s8s12s13;s5;s23;s8;s16;s9;s17;s19;s10;s25;s25;s26;s26;s26;s27;s27;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1963.16354879 3067.59306687 -5030.75661565 -8902.04773844 3871.29112279 -3736.27772766 1773.11417887 2.10718394 111.000013689897 111.000013689897 222.000027379794 -151.121340247607 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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97.2977 97.4255 97.7123 97.8702 97.9637 97.9668 98.1086 98.2417 98.6553 98.8853 98.9407 99.2559 99.4774 99.6279 99.9405 100.1557 100.3704 100.4155 100.4411 100.6493 100.7822 100.9620 101.2507 101.5189 101.6857 101.9446 101.9913 102.0960 102.5692 102.7371 103.0130 103.5368 103.6675 104.0292 104.4044 104.6070 104.9027 105.0541 105.3316 105.4583 105.6350 105.8075 106.0716 106.1311 106.1752 106.5384 106.5982 106.7711 106.9705 107.2801 107.3732 107.6236 107.7736 108.0368 108.1836 108.5576 108.6770 108.8263 109.0607 109.2127 109.5665 109.8207 110.0431 110.2977 110.4453 110.6019 110.7747 110.9103 111.1690 111.2553 111.4329 111.6241 112.0852 112.4016 112.5361 112.7786 112.9317 113.1268 113.2820 113.5312 113.6567 113.6916 113.8750 114.0668 114.3389 114.6375 115.2295 115.4432 115.7061 115.8317 116.0100 116.3467 116.4084 116.5906 116.7525 117.2739 117.3834 117.7109 117.9587 117.9840 118.4400 118.7186 118.8319 118.9766 119.3252 119.5670 119.6162 120.2379 120.2664 120.4315 120.5938 120.8073 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C C C C C C C C C C H H H H H H H H H H H H H H 24.9232 15.1331 8.4267 8.4599 8.2557 8.3763 8.3710 8.2339 7.2102 7.1659 7.3909 7.4017 7.2987 6.1956 5.9177 5.9829 6.1688 6.0684 6.1171 5.5891 5.6557 5.6235 5.7220 5.5868 6.1388 6.2421 6.1269 0.8579 0.7887 0.8766 0.8711 0.8300 0.8891 0.8745 0.8990 0.8992 0.8938 0.8904 0.8747 0.8908 0.8816 25.0000 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0768 0.8669 -0.4267 -0.4599 -0.2557 -0.3763 -0.3710 -0.2339 -0.2102 -0.1659 -0.3909 -0.4017 -0.2987 -0.1956 0.0823 0.0171 -0.1688 -0.0684 -0.1171 0.4109 0.3443 0.3765 0.2780 0.4132 -0.1388 -0.2421 -0.1269 0.1421 0.2113 0.1234 0.1289 0.1700 0.1109 0.1255 0.1010 0.1008 0.1062 0.1096 0.1253 0.1092 0.1184 1.2358 5.8460 2.0847 2.0371 2.1418 2.1189 2.1437 2.1616 3.0985 3.1869 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