Orca 4.2.1 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 S F F F O O O O O N N N N N 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 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 395.2298095999998 AuxInfo=1/0/N:26,27,19,17,21,25,16,23,24,15,22,20,18,2,3,4,11,13,14,12,10,7,5,6,8,9,1/E:(1,2)(8,9)(14,15,16)(18,19)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,22.1,23.1,24.1/rA:39SFFFO1O1O1OONN2NN2N2C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;;s1s11;s15;s16;s2s3s4s16;s17;s7s10s12;s11s19;s12s13s14;s8s13;s9s14;s23s24;s8;s9;s10;s17;s19;s21;s12;s25;s26;s26;s26;s27;s27;s27;/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 1457 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1016 ENuc 2961.8188567602 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 2.286e-05 Time for diagonalization 0.534 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.310 sec Total time needed 0.849 sec 16 9 9 9 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 395.2298095999998 AuxInfo=1/0/N:26,27,19,17,21,25,16,23,24,15,22,20,18,2,3,4,11,13,14,12,10,7,5,6,8,9,1/E:(1,2)(8,9)(14,15,16)(18,19)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,22.1,23.1,24.1/rA:39SFFFO1O1O1OONN2NN2N2C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;;s1s11;s15;s16;s2s3s4s16;s17;s7s10s12;s11s19;s12s13s14;s8s13;s9s14;s23s24;s8;s9;s10;s17;s19;s21;s12;s25;s26;s26;s26;s27;s27;s27;/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 8 395.2298095999998 AuxInfo=1/0/N:26,27,19,17,21,25,16,23,24,15,22,20,18,2,3,4,11,13,14,12,10,7,5,6,8,9,1/E:(1,2)(8,9)(14,15,16)(18,19)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,19.2,22.1,23.1,24.1/rA:39SFFFO1O1O1OONN2NN2N2C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1;;;;s1;;;;;s1s11;s15;s16;s2s3s4s16;s17;s7s10s12;s11s19;s12s13s14;s8s13;s9s14;s23s24;s8;s9;s10;s17;s19;s21;s12;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1850.41071324 2961.81885676 -4812.22957000 -8434.33617657 3622.10660657 -3694.61460064 1844.20388739 2.00336559 104.000082679081 104.000082679081 208.000165358163 -147.909429035394 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 99 100 101 102 103 104 105 106 107 108 109 110 111 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97.1645 97.2007 97.3292 97.3509 97.5715 97.8733 98.1318 98.1974 98.2925 98.4885 98.6137 99.0784 99.1637 99.2826 99.5338 99.8926 100.3427 100.7557 100.8250 101.0282 101.3500 101.5513 101.9205 102.2202 102.5228 102.6817 102.8534 103.1089 103.1713 103.3953 103.6249 103.7622 104.1385 104.2342 104.4858 104.6675 104.9473 105.0817 105.2715 105.5816 105.7018 106.0717 106.2365 106.3177 106.5719 106.5769 106.7592 106.8079 107.1180 107.2848 107.8087 108.0681 108.2398 108.4248 108.5728 108.7643 108.9579 109.0465 109.3085 109.4752 109.7088 109.9534 110.2186 110.3726 110.7311 111.0409 111.1861 111.2938 111.5105 111.6134 111.9941 112.1353 112.2611 112.6372 112.7594 113.1727 113.3974 113.7306 113.8676 113.9990 114.0661 114.4752 114.5695 114.6373 114.7148 114.7896 115.0513 115.6248 115.8617 116.0767 116.2961 116.7759 117.0167 117.2239 117.2642 117.4922 117.8663 117.9287 118.0072 118.1327 118.6871 119.0634 119.1640 119.5847 119.7533 120.2819 120.3432 120.6977 121.0018 121.2130 121.9677 122.0554 122.4753 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F F O O O O O N N N N N 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 15.1555 9.1586 9.1632 9.1689 8.3970 8.4546 8.3578 8.2629 8.2616 7.2455 7.2326 7.1581 7.4069 7.4253 5.9156 6.1289 6.0801 5.4461 6.1251 5.6863 5.9583 5.6357 5.6147 5.6034 6.3011 6.1255 6.1256 0.7903 0.8652 0.8636 0.8685 0.8326 0.8703 0.8756 0.8911 0.8921 0.8956 0.8712 0.8889 16.0000 9.0000 9.0000 9.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8445 -0.1586 -0.1632 -0.1689 -0.3970 -0.4546 -0.3578 -0.2629 -0.2616 -0.2455 -0.2326 -0.1581 -0.4069 -0.4253 0.0844 -0.1289 -0.0801 0.5539 -0.1251 0.3137 0.0417 0.3643 0.3853 0.3966 -0.3011 -0.1255 -0.1256 0.2097 0.1348 0.1364 0.1315 0.1674 0.1297 0.1244 0.1089 0.1079 0.1044 0.1288 0.1111 5.8372 1.1550 1.1218 1.1379 2.1252 2.0243 2.1563 2.1512 2.1608 3.0612 3.0935 3.1670 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