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:-3.8175,1.1891,.2838;1.7462,-2.5384,1.9209;1.9988,1.9727,1.7118;2.1358,-.8831,-.1155;-3.8643,-.541,-.4721;-3.0322,-.6377,-1.7567;-2.0258,1.4779,.7597;-4.9148,1.2523,1.8145;-4.3784,2.4823,-.9675;-2.3124,-1.9803,-1.9254;-1.4251,.6713,1.7241;-1.2133,2.4341,.1458;-1.2273,-2.1713,-.9001;-.0911,.803,2.0794;.1214,2.5795,.4755;.695,1.7647,1.4505;-.0436,-1.445,-1.0122;-1.3881,-3.0187,.1877;.9689,-1.5747,-.0769;-.3908,-3.1412,1.1474;.7759,-2.4269,1.0047;2.6418,1.1723,2.6858;4.0983,1.5696,2.7279;2.6718,-.523,-1.3211;3.1103,.7841,-1.4662;2.8274,-1.4418,-2.3519;3.7078,1.1719,-2.6566;3.4173,-1.0368,-3.5386;3.8585,.2694,-3.6982;-3.4573,-1.2114,.293;-4.887,-.8845,-.6509;-2.273,.1513,-1.7913;-3.6763,-.464,-2.622;-5.956,1.0322,1.5724;-4.5967,.5279,2.5661;-4.8854,2.2367,2.2832;-5.4236,2.3279,-1.2408;-4.2957,3.4941,-.5674;-3.7958,2.4443,-1.8894;-3.0365,-2.7964,-1.859;-1.8777,-2.0331,-2.9273;-2.0019,-.1002,2.2229;-1.626,3.088,-.614;.3172,.148,2.8366;.7324,3.3273,-.0141;.0892,-.7637,-1.8442;-2.2982,-3.5956,.2927;-.511,-3.8011,1.9964;2.5483,.1116,2.4351;2.1758,1.3254,3.6667;4.6192,.9786,3.4807;4.582,1.388,1.7683;4.2182,2.6222,2.9829;2.983,1.4834,-.6507;2.4926,-2.464,-2.2297;4.049,2.1926,-2.7694;3.5377,-1.7523,-4.3414;4.3193,.5789,-4.6265; 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 3046.5550095890 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 5.337e-06 Time for diagonalization 0.390 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.452 sec Total time needed 0.850 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:-3.8175,1.1891,.2838;1.7462,-2.5384,1.9209;1.9988,1.9727,1.7118;2.1358,-.8831,-.1155;-3.8643,-.541,-.4721;-3.0322,-.6377,-1.7567;-2.0258,1.4779,.7597;-4.9148,1.2523,1.8145;-4.3784,2.4823,-.9675;-2.3124,-1.9803,-1.9254;-1.4251,.6713,1.7241;-1.2133,2.4341,.1458;-1.2273,-2.1713,-.9001;-.0911,.803,2.0794;.1214,2.5795,.4755;.695,1.7647,1.4505;-.0436,-1.445,-1.0122;-1.3881,-3.0188,.1877;.9689,-1.5747,-.0769;-.3908,-3.1412,1.1474;.7759,-2.4269,1.0047;2.6418,1.1723,2.6858;4.0983,1.5696,2.7279;2.6718,-.523,-1.3211;3.1103,.7841,-1.4662;2.8274,-1.4418,-2.3519;3.7078,1.1719,-2.6566;3.4173,-1.0368,-3.5386;3.8585,.2694,-3.6982;-3.4573,-1.2114,.293;-4.887,-.8845,-.6509;-2.273,.1513,-1.7913;-3.6763,-.464,-2.622;-5.956,1.0322,1.5724;-4.5967,.5279,2.5661;-4.8854,2.2367,2.2832;-5.4236,2.3279,-1.2408;-4.2957,3.4941,-.5674;-3.7958,2.4443,-1.8894;-3.0365,-2.7964,-1.859;-1.8777,-2.0331,-2.9273;-2.0019,-.1002,2.2229;-1.626,3.088,-.614;.3172,.148,2.8366;.7324,3.3273,-.0141;.0892,-.7637,-1.8442;-2.2982,-3.5956,.2927;-.511,-3.8011,1.9964;2.5483,.1116,2.4351;2.1758,1.3254,3.6667;4.6192,.9786,3.4807;4.582,1.388,1.7683;4.2182,2.6222,2.9829;2.983,1.4834,-.6507;2.4926,-2.464,-2.2297;4.049,2.1926,-2.7694;3.5377,-1.7523,-4.3414;4.3193,.5789,-4.6265; 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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131.1581 131.3370 131.4724 131.5167 131.7169 131.9257 131.9789 132.2444 132.3245 132.4608 132.5032 132.7636 132.8868 133.0930 133.3703 133.8154 133.9989 134.3448 134.6155 134.6907 134.9670 135.3799 135.4449 135.5867 135.8288 135.9226 136.2506 136.4164 136.5490 136.7577 136.8457 137.0749 137.4173 137.6933 137.9657 138.2416 138.3727 138.5090 138.7404 138.8452 138.9342 139.2227 139.4628 139.5701 139.7260 140.0571 140.2098 140.3444 140.5968 141.2384 141.5042 141.5720 141.6374 141.9019 142.1353 142.6482 142.8002 142.9499 143.3875 143.4608 143.6402 143.8089 143.8533 144.0661 144.2592 144.3897 144.5802 144.8590 144.9109 145.0996 145.2568 145.8869 146.1051 146.3040 146.8280 146.9718 147.2357 147.4220 147.7176 148.1040 148.2028 148.3086 148.3695 148.5709 148.7421 148.8090 149.0835 149.1290 149.2964 149.4624 149.6365 149.7824 149.9891 150.1909 150.3320 150.6080 150.7594 150.8843 151.0032 151.3932 151.5832 151.7866 152.1902 152.5222 152.7529 152.9882 153.1939 153.6204 153.6803 153.9641 154.1341 154.2965 154.4753 155.4941 155.6948 156.0243 156.1300 156.3636 156.4689 156.7350 156.9784 157.0191 157.0913 157.3976 157.6764 157.7982 158.0379 158.2180 158.4450 158.5316 158.8897 159.0837 159.3730 159.6576 160.5211 161.7264 162.1628 162.2762 162.6586 163.2931 163.4461 164.7727 165.3723 168.3924 169.4418 169.8818 171.8084 172.1092 173.0103 174.3783 174.5502 176.3745 180.3112 181.1262 182.9652 187.4325 187.7124 188.0402 188.7978 189.1575 189.6013 189.6902 190.7662 191.0284 191.5053 192.4928 193.0285 193.2652 196.1297 196.5564 200.4541 202.8611 203.9733 206.3348 207.4307 208.9089 213.1323 230.3750 236.3530 241.7185 248.5891 249.5161 339.2333 619.5518 620.0793 625.3656 630.6385 631.3013 632.0566 633.0516 633.5834 634.5529 635.3116 635.5092 635.8308 637.1206 637.2322 637.9180 638.9620 640.1320 640.7118 642.7572 643.3612 645.8374 646.7225 654.8904 655.9982 658.3714 1215.2811 1217.3574 1565.1901 -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 0.422148 -0.205228 -0.298664 -0.296989 -0.244749 -0.109903 -0.089131 -0.391312 -0.409755 -0.134562 -0.161409 -0.062955 0.102207 -0.206094 -0.241558 0.317292 -0.189596 -0.205772 0.198469 -0.114847 0.136443 0.023366 -0.254300 0.267251 -0.214296 -0.163804 -0.111716 -0.116711 -0.137203 0.061977 0.086557 0.059395 0.088453 0.090691 0.087346 0.096617 0.098981 0.101677 0.093111 0.078392 0.092712 0.094813 0.112774 0.112028 0.112181 0.119781 0.116380 0.119851 0.086328 0.095263 0.081628 0.083621 0.086044 0.130630 0.130561 0.125446 0.125379 0.124765 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 13.5779 9.2052 8.2987 8.2970 6.2447 6.1099 6.0891 6.3913 6.4098 6.1346 6.1614 6.0630 5.8978 6.2061 6.2416 5.6827 6.1896 6.2058 5.8015 6.1148 5.8636 5.9766 6.2543 5.7327 6.2143 6.1638 6.1117 6.1167 6.1372 0.9380 0.9134 0.9406 0.9115 0.9093 0.9127 0.9034 0.9010 0.8983 0.9069 0.9216 0.9073 0.9052 0.8872 0.8880 0.8878 0.8802 0.8836 0.8801 0.9137 0.9047 0.9184 0.9164 0.9140 0.8694 0.8694 0.8746 0.8746 0.8752 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 0.4221 -0.2052 -0.2987 -0.2970 -0.2447 -0.1099 -0.0891 -0.3913 -0.4098 -0.1346 -0.1614 -0.0630 0.1022 -0.2061 -0.2416 0.3173 -0.1896 -0.2058 0.1985 -0.1148 0.1364 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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 -0.036102160 -1510.085825063444 -18.49261 18.18264 -0.30997 11.67326 -11.90364 -0.23038 -3.64278 3.20311 -0.43967 0.58521 1.48748