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:-3.9976,1.6845,.1354;2.1254,-4.1583,-.2638;1.8436,2.4435,1.5032;2.0429,-1.6175,.6546;-4.185,.2965,-1.1592;-3.0206,-.6896,-1.2427;-2.181,1.9373,.5475;-4.9389,1.252,1.7122;-4.7009,3.2716,-.6005;-2.8102,-1.5043,.0351;-1.6775,1.7727,1.842;-1.2579,2.2788,-.4393;-1.5085,-2.2511,.0011;-.3379,1.9417,2.1362;.0941,2.4471,-.1724;.5656,2.2864,1.1296;-.3314,-1.5953,.3554;-1.4301,-3.5653,-.4423;.8902,-2.2374,.2691;-.2103,-4.2213,-.5318;.9411,-3.5499,-.1804;2.8105,2.7864,.5285;4.1452,2.9172,1.2218;2.7927,-.9817,-.2855;4.0965,-.6666,.0808;2.3145,-.6262,-1.5405;4.9184,.0007,-.8098;3.1528,.043,-2.4223;4.4534,.3616,-2.0676;-5.1188,-.2416,-.9611;-4.3258,.7636,-2.139;-2.0979,-.1468,-1.4632;-3.166,-1.3805,-2.0788;-4.5674,.341,2.184;-4.8805,2.0535,2.4504;-5.9963,1.0917,1.4955;-4.1317,3.5893,-1.4759;-5.738,3.1452,-.9165;-4.6712,4.0911,.1186;-2.813,-.8395,.9026;-3.6463,-2.195,.1739;-2.3454,1.5034,2.652;-1.5883,2.4214,-1.4632;.0273,1.8104,3.1466;.7621,2.7008,-.9838;-.3605,-.5695,.707;-2.3346,-4.092,-.7199;-.1495,-5.247,-.8702;2.5418,3.733,.0438;2.8608,2.0168,-.2489;4.9132,3.1721,.4921;4.125,3.699,1.9808;4.4322,1.98,1.6963;4.456,-.9556,1.0595;1.3007,-.8602,-1.8361;5.9333,.2363,-.518;2.7759,.315,-3.3995;5.0998,.8787,-2.7633; 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 2987.8766218042 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 5.483e-06 Time for diagonalization 0.384 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.419 sec Total time needed 0.811 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:-3.9976,1.6845,.1354;2.1254,-4.1583,-.2638;1.8436,2.4435,1.5032;2.0429,-1.6175,.6546;-4.185,.2965,-1.1592;-3.0206,-.6896,-1.2427;-2.181,1.9373,.5475;-4.9389,1.252,1.7122;-4.7009,3.2716,-.6005;-2.8102,-1.5043,.0351;-1.6775,1.7727,1.842;-1.2579,2.2788,-.4393;-1.5085,-2.2511,.0011;-.3379,1.9417,2.1362;.0941,2.4471,-.1724;.5656,2.2864,1.1296;-.3314,-1.5953,.3554;-1.4301,-3.5653,-.4423;.8902,-2.2374,.2691;-.2103,-4.2213,-.5318;.9411,-3.5499,-.1804;2.8105,2.7864,.5285;4.1452,2.9172,1.2218;2.7927,-.9817,-.2855;4.0965,-.6666,.0808;2.3145,-.6262,-1.5405;4.9184,.0007,-.8098;3.1528,.043,-2.4223;4.4534,.3616,-2.0676;-5.1188,-.2416,-.9611;-4.3258,.7636,-2.139;-2.0979,-.1468,-1.4632;-3.166,-1.3805,-2.0788;-4.5674,.341,2.184;-4.8805,2.0535,2.4504;-5.9963,1.0917,1.4955;-4.1317,3.5893,-1.4759;-5.738,3.1452,-.9165;-4.6712,4.0911,.1186;-2.813,-.8395,.9026;-3.6463,-2.195,.1739;-2.3454,1.5034,2.652;-1.5883,2.4214,-1.4632;.0273,1.8104,3.1466;.7621,2.7008,-.9838;-.3605,-.5695,.707;-2.3346,-4.092,-.7199;-.1495,-5.247,-.8702;2.5418,3.733,.0438;2.8608,2.0168,-.2489;4.9132,3.1721,.4921;4.125,3.699,1.9808;4.4322,1.98,1.6963;4.456,-.9556,1.0595;1.3007,-.8602,-1.8361;5.9334,.2363,-.518;2.7759,.315,-3.3995;5.0998,.8787,-2.7633; 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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131.2184 131.4603 131.6072 131.8486 131.9069 131.9819 132.1598 132.1924 132.5325 132.6121 132.7411 132.8855 133.1501 133.4407 133.7366 133.8973 134.2455 134.5653 134.8553 134.9414 135.1210 135.3421 135.5139 135.6991 135.8298 135.9743 136.4687 136.5838 136.6676 136.8150 137.1234 137.5680 137.6084 138.1278 138.2022 138.3890 138.5493 138.6145 138.7467 138.9294 139.1645 139.4645 139.6148 139.8543 140.2318 140.2868 140.4816 140.6767 140.8050 141.1968 141.2777 141.4547 141.8372 141.9944 142.1331 142.7637 143.1273 143.2721 143.2918 143.5327 143.6595 143.9178 144.0525 144.2953 144.4197 144.5672 144.8107 144.9237 145.0563 145.4592 145.7541 146.0522 146.4239 146.7199 147.1182 147.2778 147.3897 147.8034 147.9639 148.3073 148.3659 148.5591 148.7370 148.7907 148.8158 149.0088 149.2011 149.3630 149.6055 149.7719 150.0119 150.2312 150.3743 150.5389 150.6823 150.7829 151.0075 151.1992 151.2901 151.8155 152.0382 152.2759 152.4919 152.8195 153.3803 153.4757 153.9858 154.0668 154.5365 154.7945 155.2182 155.3325 155.4018 155.8453 156.0305 156.1440 156.4120 156.7450 156.8251 156.8928 156.9327 157.0896 157.4973 157.5899 157.8923 158.0731 158.2686 158.7540 158.9680 159.0401 159.3026 159.6385 159.8550 160.2750 161.4509 161.9245 162.1502 162.9980 163.8741 164.4485 164.9534 166.0173 166.9328 169.4631 169.7478 171.0067 171.7869 171.9656 174.3804 176.1025 178.3166 180.1567 181.3719 182.5002 185.9163 187.1783 187.2611 188.1282 188.9598 189.3871 189.7049 190.4596 190.5784 191.4916 192.3664 193.1602 193.3479 196.1014 197.2928 200.0043 201.4949 203.9039 206.5473 207.4544 208.3676 213.0100 230.3107 236.2697 241.6017 248.3052 249.4321 338.0766 619.0762 623.1101 625.3202 629.8596 630.6328 632.3789 633.0068 633.3735 634.6444 634.7662 635.2160 635.9706 636.2359 637.2128 637.3134 638.3746 641.4085 641.7057 642.9398 643.7018 645.9046 647.3551 654.5091 656.2263 658.7434 1215.2136 1216.4995 1564.0610 -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 0.438415 -0.195300 -0.281402 -0.294605 -0.285723 -0.103492 -0.089334 -0.403406 -0.408706 -0.101225 -0.089569 -0.183704 0.026038 -0.211434 -0.196407 0.312000 -0.136432 -0.122703 0.103541 -0.181952 0.266815 0.057633 -0.275621 0.296046 -0.219286 -0.162322 -0.112329 -0.138673 -0.134954 0.079484 0.095520 0.068721 0.089405 0.094483 0.101467 0.098851 0.088523 0.092346 0.095443 0.067677 0.087506 0.116593 0.110242 0.111728 0.102945 0.059063 0.112371 0.120356 0.101887 0.047882 0.080851 0.097379 0.088034 0.122617 0.125207 0.124378 0.123444 0.123686 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 13.5616 9.1953 8.2814 8.2946 6.2857 6.1035 6.0893 6.4034 6.4087 6.1012 6.0896 6.1837 5.9740 6.2114 6.1964 5.6880 6.1364 6.1227 5.8965 6.1820 5.7332 5.9424 6.2756 5.7040 6.2193 6.1623 6.1123 6.1387 6.1350 0.9205 0.9045 0.9313 0.9106 0.9055 0.8985 0.9011 0.9115 0.9077 0.9046 0.9323 0.9125 0.8834 0.8898 0.8883 0.8971 0.9409 0.8876 0.8796 0.8981 0.9521 0.9191 0.9026 0.9120 0.8774 0.8748 0.8756 0.8766 0.8763 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 0.4384 -0.1953 -0.2814 -0.2946 -0.2857 -0.1035 -0.0893 -0.4034 -0.4087 -0.1012 -0.0896 -0.1837 0.0260 -0.2114 -0.1964 0.3120 -0.1364 -0.1227 0.1035 -0.1820 0.2668 0.0576 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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 -0.035109273 -1510.085042458444 -19.39021 19.00124 -0.38896 23.74190 -23.28928 0.45262 -2.69007 2.05037 -0.63969 0.87485 2.22370