Orca 5.0.2 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 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 Si F O O C C C C C C C C C C C 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 H H H H H H H H H H H H H H H 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.5823,1.1266,1.2534;1.9195,-4.0578,.0104;1.6322,3.8594,-.1251;1.9171,-1.7861,-1.5308;-3.5207,-.5759,.4298;-3.2964,-.51,-1.0799;-1.9573,1.982,.865;-3.8035,.9091,3.1123;-5.0124,2.1414,.5612;-2.9638,-1.8627,-1.7157;-1.8564,3.3564,.6309;-.7786,1.246,.761;-1.6644,-2.4481,-1.2322;-.6557,3.9596,.3059;.4366,1.8256,.4306;.5066,3.1959,.1955;-.4536,-1.8294,-1.5411;-1.632,-3.6068,-.4662;.7531,-2.3652,-1.1263;-.43,-4.1529,-.0346;.7528,-3.538,-.3785;2.8108,3.1343,-.427;2.7714,2.4803,-1.7954;2.7989,-1.29,-.6189;4.0572,-.9593,-1.1084;2.4893,-1.0713,.7165;5.0011,-.4098,-.2588;3.4481,-.5217,1.5569;4.7045,-.1867,1.0795;-2.7185,-1.1535,.9033;-4.4407,-1.1284,.6489;-2.4939,.1967,-1.3115;-4.1899,-.1096,-1.5668;-4.7382,.3993,3.3527;-2.9893,.323,3.541;-3.8123,1.8716,3.6258;-5.0809,3.1237,1.0316;-4.912,2.3012,-.5131;-5.9669,1.6405,.732;-3.7751,-2.5671,-1.515;-2.922,-1.7453,-2.8025;-2.7394,3.9824,.6928;-.7909,.1732,.9243;-.6043,5.0256,.1246;1.3111,1.1944,.3603;-.4351,-.9201,-2.1307;-2.5589,-4.1016,-.206;-.408,-5.061,.5533;3.0348,2.3962,.3506;3.609,3.8763,-.3943;3.7281,1.9975,-1.9946;2.0009,1.7133,-1.8683;2.5913,3.2198,-2.5753;4.2847,-1.1365,-2.1514;1.5107,-1.3131,1.1106;5.9795,-.1587,-.6469;3.199,-.3526,2.5961;5.4459,.239,1.7414; 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 1742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 218 Dim 1316 ENuc 2971.3826002199 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 5.110e-06 Time for diagonalization 0.383 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.433 sec Total time needed 0.824 sec 14 9 8 8 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-3.5823,1.1266,1.2534;1.9195,-4.0578,.0104;1.6322,3.8594,-.1251;1.9171,-1.7861,-1.5308;-3.5207,-.5759,.4298;-3.2964,-.51,-1.0799;-1.9573,1.982,.865;-3.8035,.9091,3.1123;-5.0124,2.1414,.5612;-2.9638,-1.8627,-1.7157;-1.8564,3.3564,.6309;-.7786,1.246,.761;-1.6644,-2.4481,-1.2322;-.6557,3.9596,.3059;.4366,1.8256,.4306;.5066,3.1959,.1955;-.4536,-1.8294,-1.5411;-1.632,-3.6068,-.4662;.7531,-2.3652,-1.1263;-.43,-4.1529,-.0346;.7528,-3.538,-.3785;2.8108,3.1343,-.427;2.7714,2.4803,-1.7954;2.7989,-1.29,-.6189;4.0572,-.9593,-1.1084;2.4893,-1.0713,.7165;5.0011,-.4098,-.2588;3.4481,-.5217,1.5569;4.7045,-.1867,1.0795;-2.7185,-1.1535,.9033;-4.4407,-1.1284,.6489;-2.4939,.1967,-1.3115;-4.1899,-.1096,-1.5668;-4.7382,.3993,3.3527;-2.9893,.3229,3.541;-3.8123,1.8716,3.6258;-5.0809,3.1237,1.0316;-4.912,2.3012,-.5131;-5.9669,1.6405,.732;-3.7751,-2.5671,-1.515;-2.922,-1.7453,-2.8025;-2.7394,3.9824,.6928;-.7909,.1732,.9243;-.6043,5.0256,.1246;1.3111,1.1944,.3603;-.4351,-.9201,-2.1307;-2.5589,-4.1016,-.206;-.408,-5.061,.5533;3.0348,2.3962,.3506;3.609,3.8763,-.3943;3.7281,1.9975,-1.9946;2.0009,1.7133,-1.8683;2.5913,3.2198,-2.5753;4.2847,-1.1365,-2.1514;1.5107,-1.3131,1.1106;5.9795,-.1587,-.6469;3.199,-.3526,2.5961;5.4459,.239,1.7414; 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 4 379.3502031999997 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131.1720 131.2940 131.5610 131.6205 131.7244 131.9327 132.2544 132.4054 132.4584 132.6202 132.8052 132.9909 133.2147 133.5142 133.5463 133.7332 134.0794 134.3878 134.4993 135.0041 135.2325 135.3732 135.4467 135.5960 135.7810 136.0289 136.2258 136.4026 136.6033 136.7540 136.9407 137.1185 137.6404 137.9322 138.0977 138.1847 138.3601 138.6148 138.7516 139.0005 139.1897 139.3327 139.6389 139.8371 140.0718 140.1213 140.1946 140.7888 140.8401 141.2823 141.3651 141.6738 141.9232 142.3628 142.5033 142.8260 143.0962 143.2480 143.4986 143.5402 143.6843 143.9110 144.0167 144.2430 144.4442 144.6893 144.8602 144.9708 145.2690 145.4042 145.5125 146.1803 146.5293 146.6407 147.0042 147.1784 147.5101 147.6257 147.7776 148.1640 148.3516 148.6246 148.6534 148.9609 149.0752 149.2386 149.3550 149.3866 149.5615 149.8331 149.9696 150.1188 150.3757 150.5323 150.6948 150.9934 151.0534 151.1147 151.4525 151.7979 151.9987 152.0247 152.6423 152.9378 153.2516 153.3975 153.6448 153.6990 153.9241 154.3350 154.5562 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Si F O O C C C C C C C C C C C 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 H H H H H H H H H H H H H H H 0.430738 -0.193359 -0.294675 -0.295599 -0.258672 -0.127815 -0.102914 -0.376805 -0.420004 -0.122265 -0.075563 -0.154885 0.046233 -0.212696 -0.118910 0.276740 -0.252992 -0.131484 0.163900 -0.142507 0.223563 0.067406 -0.272884 0.346179 -0.275038 -0.178434 -0.062480 -0.118734 -0.187923 0.073986 0.080235 0.083121 0.086094 0.089381 0.091954 0.093496 0.093196 0.103568 0.098687 0.072589 0.099704 0.100672 0.096589 0.111314 0.025698 0.119531 0.110819 0.123807 0.064691 0.095174 0.082817 0.085710 0.102327 0.123182 0.131010 0.127863 0.129183 0.125478 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 Si F O O C C C C C C C C C C C 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 H H H H H H H H H H 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33 7 34 7 35 8 36 8 37 8 38 9 12 9 39 9 40 10 13 10 41 11 14 11 42 12 16 12 17 13 15 13 43 14 15 14 44 16 18 16 45 17 19 17 46 18 20 19 20 19 47 21 22 21 48 21 49 22 50 22 51 22 52 23 24 23 25 24 26 24 53 25 27 25 54 26 28 26 55 27 28 27 56 28 57 -0.034710359 -1510.083533349377 -19.47393 19.25810 -0.21583 17.52510 -17.74444 -0.21934 2.48235 -2.54978 -0.06743 0.31503 0.80073