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 S O N 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 H H H H H 1 2 3 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 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.6441,.0295,1.0623;-1.3421,.9599,-2.3429;-1.9506,-.1928,-.4646;1.9342,-2.0428,.8864;.4515,-1.7227,.7109;2.8988,-1.0719,.207;-.0026,-1.7138,-.7425;2.7278,.3796,.6416;-1.4985,-1.4937,-.9202;3.7777,1.3279,.0673;5.1863,1.0907,.5956;-1.8276,.9512,-1.2314;-2.3771,2.0672,-.4618;-2.8316,1.7074,.7461;2.1279,-3.0531,.5125;2.1591,-2.0707,1.9569;.2263,-.7607,1.1787;-.132,-2.4655,1.2657;2.7961,-1.1346,-.881;3.9168,-1.4065,.424;.2481,-2.6717,-1.2099;.5271,-.9483,-1.3136;2.7483,.4382,1.7362;1.7388,.7362,.3397;-2.0676,-2.2597,-.3878;-1.7657,-1.5739,-1.9746;3.7753,1.2514,-1.0243;3.4832,2.3558,.294;5.2165,1.1721,1.6838;5.5658,.1036,.3306;5.8871,1.8226,.193;-2.4005,3.0704,-.8572;-3.2783,2.3398,1.4983; 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 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1026.4739370408 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 5.813e-05 Time for diagonalization 0.099 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.063 sec Total time needed 0.163 sec 16 8 7 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 1 1 1 1 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.6441,.0295,1.0623;-1.3421,.9599,-2.3429;-1.9506,-.1928,-.4646;1.9342,-2.0428,.8864;.4515,-1.7227,.7109;2.8988,-1.0719,.207;-.0026,-1.7138,-.7425;2.7278,.3796,.6416;-1.4985,-1.4937,-.9202;3.7777,1.3279,.0673;5.1863,1.0907,.5956;-1.8276,.9512,-1.2314;-2.3771,2.0672,-.4618;-2.8316,1.7074,.7461;2.1279,-3.0531,.5125;2.1591,-2.0707,1.9569;.2263,-.7607,1.1787;-.132,-2.4655,1.2657;2.7961,-1.1346,-.881;3.9168,-1.4065,.424;.2481,-2.6717,-1.2099;.5271,-.9483,-1.3136;2.7482,.4382,1.7362;1.7388,.7362,.3397;-2.0676,-2.2597,-.3878;-1.7657,-1.5739,-1.9746;3.7753,1.2514,-1.0243;3.4832,2.3558,.294;5.2165,1.1721,1.6838;5.5658,.1036,.3306;5.8871,1.8226,.193;-2.4005,3.0704,-.8572;-3.2783,2.3398,1.4983; 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 8 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.6441,.0295,1.0623;-1.3421,.9599,-2.3429;-1.9506,-.1928,-.4646;1.9342,-2.0428,.8864;.4515,-1.7227,.7109;2.8988,-1.0719,.207;-.0026,-1.7138,-.7425;2.7278,.3796,.6416;-1.4985,-1.4937,-.9202;3.7777,1.3279,.0673;5.1863,1.0907,.5956;-1.8276,.9512,-1.2314;-2.3771,2.0672,-.4618;-2.8316,1.7074,.7461;2.1279,-3.0531,.5125;2.1591,-2.0707,1.9569;.2263,-.7607,1.1787;-.132,-2.4655,1.2657;2.7961,-1.1346,-.881;3.9168,-1.4065,.424;.2481,-2.6717,-1.2099;.5271,-.9483,-1.3136;2.7483,.4382,1.7362;1.7388,.7362,.3397;-2.0676,-2.2597,-.3878;-1.7657,-1.5739,-1.9746;3.7753,1.2514,-1.0243;3.4832,2.3558,.294;5.2165,1.1721,1.6838;5.5658,.1036,.3306;5.8871,1.8226,.193;-2.4005,3.0704,-.8572;-3.2783,2.3398,1.4983; -958.84363857 1026.47393704 -1985.31757561 -3347.30227716 1361.98470155 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110.5292 110.7820 110.9225 111.4556 111.7989 112.1381 112.5278 112.6928 112.8765 112.9099 113.1384 113.2838 113.4939 113.7612 114.0683 114.1944 114.3184 114.5881 114.7281 114.8688 115.0862 115.3662 115.5307 115.7323 115.8362 116.3779 116.5362 116.7387 117.0416 117.2306 117.4827 117.6852 117.8659 118.1051 118.3374 118.7304 119.2163 119.3562 119.5973 119.6955 120.0334 120.2350 120.4581 120.7486 120.8202 121.4308 121.6202 121.8816 121.9581 122.1850 122.3462 122.5840 123.0786 123.2206 123.2430 123.8745 123.9403 124.0402 124.9026 125.1420 125.5748 126.1433 126.6156 126.9083 127.2325 127.4712 128.2031 128.6211 129.0329 129.1973 129.5067 129.6474 129.7786 129.9201 130.3256 130.6965 130.9214 131.3494 131.7046 132.0511 132.3870 132.6380 133.1575 133.4311 133.9726 134.1366 134.6436 135.0267 135.2498 135.4923 135.9176 136.1361 136.4240 136.6515 136.8245 137.0906 137.4964 137.9628 138.3547 138.8169 139.1021 139.3433 139.5665 139.8614 140.2309 140.7398 141.0066 141.2399 141.2751 141.4723 141.9819 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