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:-4.016,1.6699,.4898;2.0385,-4.1566,-.7283;1.7251,2.6546,-1.1151;1.9139,-1.473,-1.0147;-4.5757,.034,-.3158;-3.4527,-.9494,-.6473;-2.2218,2.0008,.043;-4.1882,1.5914,2.367;-5.1011,3.0619,-.1744;-2.7106,-1.4627,.5867;-1.8348,2.1702,-1.2927;-1.2083,2.0481,.9954;-1.4537,-2.2077,.2384;-.5198,2.3778,-1.6546;.1246,2.256,.6577;.4781,2.4306,-.6775;-.3409,-1.4992,-.2125;-1.3632,-3.5899,.3384;.8304,-2.1544,-.5426;-.1924,-4.2602,.0092;.8982,-3.5362,-.4214;2.7721,2.7966,-.1728;4.0325,3.14,-.9293;2.845,-1.0233,-.1311;2.6403,-.9653,1.242;4.0472,-.5873,-.6778;3.6466,-.4671,2.0591;5.0405,-.0972,.1513;4.8478,-.0298,1.5253;-5.3158,-.445,.3352;-5.1175,.277,-1.2355;-2.735,-.4696,-1.3171;-3.8477,-1.8068,-1.2005;-3.5965,.7894,2.8115;-3.8813,2.5275,2.8365;-5.2275,1.4152,2.6502;-4.8536,4.0165,.2915;-4.9775,3.1859,-1.2518;-6.1596,2.8688,.0095;-2.4446,-.6211,1.2323;-3.3759,-2.0988,1.177;-2.5806,2.1402,-2.0804;-1.4466,1.9175,2.0449;-.2442,2.5065,-2.6933;.869,2.273,1.4419;-.3801,-.4191,-.3051;-2.2174,-4.1597,.6827;-.1227,-5.3367,.0905;2.9081,1.8695,.3933;2.5316,3.592,.5431;4.8646,3.2339,-.2322;4.2836,2.3591,-1.6459;3.9299,4.0828,-1.466;1.7103,-1.3013,1.6802;4.1936,-.6429,-1.7484;3.482,-.4259,3.1279;5.9749,.2348,-.2819;5.6273,.3523,2.1702; 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 2981.2635320829 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 5.608e-06 Time for diagonalization 0.388 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.394 sec Total time needed 0.795 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:-4.016,1.6699,.4898;2.0385,-4.1566,-.7283;1.7251,2.6546,-1.1151;1.9139,-1.473,-1.0147;-4.5757,.034,-.3158;-3.4527,-.9494,-.6473;-2.2218,2.0008,.043;-4.1882,1.5914,2.367;-5.1011,3.0619,-.1744;-2.7106,-1.4627,.5867;-1.8348,2.1702,-1.2927;-1.2083,2.0481,.9954;-1.4537,-2.2077,.2384;-.5198,2.3778,-1.6546;.1246,2.256,.6577;.4781,2.4306,-.6775;-.3409,-1.4992,-.2125;-1.3632,-3.5899,.3384;.8304,-2.1544,-.5426;-.1924,-4.2602,.0092;.8982,-3.5362,-.4214;2.7721,2.7966,-.1728;4.0325,3.14,-.9293;2.845,-1.0233,-.1311;2.6403,-.9653,1.242;4.0472,-.5873,-.6778;3.6466,-.4671,2.0591;5.0405,-.0972,.1513;4.8478,-.0298,1.5253;-5.3158,-.445,.3352;-5.1175,.277,-1.2355;-2.735,-.4696,-1.3171;-3.8477,-1.8068,-1.2005;-3.5965,.7894,2.8115;-3.8813,2.5275,2.8365;-5.2275,1.4152,2.6502;-4.8536,4.0165,.2916;-4.9775,3.1859,-1.2518;-6.1596,2.8688,.0095;-2.4446,-.6211,1.2323;-3.3759,-2.0988,1.177;-2.5806,2.1402,-2.0804;-1.4466,1.9175,2.0449;-.2442,2.5066,-2.6933;.869,2.273,1.4419;-.3801,-.4191,-.3051;-2.2174,-4.1597,.6827;-.1227,-5.3367,.0905;2.9081,1.8695,.3933;2.5316,3.592,.5431;4.8646,3.2339,-.2322;4.2836,2.3591,-1.6459;3.9299,4.0828,-1.466;1.7103,-1.3013,1.6802;4.1936,-.6429,-1.7484;3.482,-.4259,3.1279;5.9749,.2348,-.2819;5.6273,.3523,2.1702; 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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131.1954 131.5110 131.6142 131.6562 131.8994 132.0741 132.1702 132.2469 132.3899 132.6822 132.8035 133.0029 133.1656 133.5405 133.5917 133.8050 134.3829 134.5609 134.8885 135.1024 135.2421 135.3969 135.4586 135.8033 136.0778 136.1888 136.3615 136.5349 136.7211 136.8926 137.3824 137.5810 137.7133 138.0767 138.2689 138.3320 138.3923 138.5899 138.7349 138.8965 139.0025 139.5890 139.6349 139.8202 140.1363 140.2661 140.5084 140.6892 140.8507 141.2521 141.4336 141.5439 141.9051 141.9473 142.2323 142.8738 143.0958 143.2413 143.3151 143.5842 143.6773 143.8635 144.0000 144.2460 144.4744 144.8026 144.8713 145.0097 145.2035 145.5204 145.7803 146.1007 146.5181 146.5870 147.0662 147.3468 147.3993 147.6760 147.7918 148.2600 148.3620 148.5281 148.7222 148.8600 149.0298 149.0932 149.1672 149.3809 149.6760 149.9097 149.9855 150.2973 150.4019 150.4680 150.6400 150.7750 151.0621 151.2037 151.2685 151.8770 152.0484 152.2856 152.5409 152.9500 153.3418 153.5826 154.0620 154.0727 154.4413 154.6475 155.2072 155.2520 155.5071 155.9116 156.0223 156.2542 156.3768 156.5982 156.8735 156.9075 157.0796 157.3380 157.4330 157.7354 157.8266 158.0609 158.1871 158.3385 159.0284 159.2866 159.3818 159.5177 159.8798 160.3214 161.3501 162.0093 162.1333 163.4204 163.7964 164.5737 164.9811 165.9564 166.5683 169.4619 169.7432 170.8339 171.9011 172.0983 174.4272 176.1481 178.4771 180.1375 181.4394 182.4439 185.8557 187.1427 187.4577 188.1635 188.8722 189.4335 189.7168 190.4648 190.6710 191.4859 192.4512 193.1561 193.4470 196.0866 197.3224 200.0040 201.4879 203.9375 206.5747 207.5236 208.2957 213.0151 230.2673 236.2956 241.5890 248.2986 249.4592 338.1930 618.9294 623.2038 625.6918 629.7889 630.5597 632.3813 633.0599 633.3788 634.5861 634.7728 635.3142 635.9185 636.3621 637.0233 637.2895 638.1924 641.5252 641.9574 642.9795 643.7927 645.7899 647.4123 654.4543 656.2139 658.6692 1215.2613 1216.7072 1563.9971 0.0000000 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 0.433219 -0.194683 -0.281750 -0.294118 -0.279119 -0.108051 -0.080891 -0.403327 -0.409134 -0.104210 -0.128298 -0.157210 0.027440 -0.215856 -0.200059 0.326812 -0.131546 -0.111356 0.092127 -0.181658 0.264441 0.060393 -0.278154 0.292008 -0.165448 -0.212802 -0.134654 -0.111530 -0.143873 0.078038 0.095769 0.081146 0.088503 0.091939 0.101948 0.099765 0.095519 0.088815 0.091985 0.070112 0.083485 0.109483 0.117057 0.113397 0.100480 0.053501 0.109655 0.120181 0.048160 0.103294 0.081900 0.085781 0.097662 0.126424 0.122307 0.124690 0.126133 0.124156 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 13.5668 9.1947 8.2818 8.2941 6.2791 6.1081 6.0809 6.4033 6.4091 6.1042 6.1283 6.1572 5.9726 6.2159 6.2001 5.6732 6.1315 6.1114 5.9079 6.1817 5.7356 5.9396 6.2782 5.7080 6.1654 6.2128 6.1347 6.1115 6.1439 0.9220 0.9042 0.9189 0.9115 0.9081 0.8981 0.9002 0.9045 0.9112 0.9080 0.9299 0.9165 0.8905 0.8829 0.8866 0.8995 0.9465 0.8903 0.8798 0.9518 0.8967 0.9181 0.9142 0.9023 0.8736 0.8777 0.8753 0.8739 0.8758 14.0000 9.0000 8.0000 8.0000 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 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 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 1.0000 0.4332 -0.1947 -0.2818 -0.2941 -0.2791 -0.1081 -0.0809 -0.4033 -0.4091 -0.1042 -0.1283 -0.1572 0.0274 -0.2159 -0.2001 0.3268 -0.1315 -0.1114 0.0921 -0.1817 0.2644 0.0604 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0.9844 0.9963 1.0060 1.0070 1.0101 1.0120 1.0190 1.0008 0.9993 1.0014 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9471 0.9788 0.9578 0.9686 1.0831 1.1203 0.8872 0.9498 0.9893 0.9259 0.9788 0.9833 0.8905 1.0245 0.9893 1.3057 1.3577 0.9767 0.9767 0.9738 0.9767 0.9726 0.9778 0.8856 1.0210 0.9948 1.5077 0.9943 1.4531 0.9759 1.3365 1.3840 1.3613 0.9853 1.2859 0.9821 1.3951 0.9996 1.4127 0.9680 1.3917 1.4489 0.9818 0.9552 0.9783 0.9891 0.9940 0.9978 0.9923 1.3279 1.3583 1.4050 0.9771 1.4285 0.9949 1.4451 0.9810 1.3860 0.9945 0.9864 0 4 0 6 0 7 0 8 1 20 2 15 2 21 3 18 3 23 4 5 4 29 4 30 5 9 5 31 5 32 6 10 6 11 7 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 -0.034917734 -1510.084801200763 -18.78557 18.48273 -0.30285 22.92865 -22.60158 0.32707 8.02571 -7.29821 0.72750 0.85320 2.16865