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:-3.7574,1.7176,.9323;1.4424,-4.3322,-2.9895;1.9324,3.6718,.4387;2.2358,-3.2548,-.6866;-3.5681,-.1392,1.2606;-2.6203,-.8196,.2744;-2.029,2.4263,.751;-4.6522,2.5368,2.3742;-4.7315,1.9898,-.6579;-2.4446,-2.3198,.527;-1.1267,2.3769,1.8205;-1.5485,2.9346,-.4505;-1.4215,-2.9165,-.3974;.1796,2.8019,1.6962;-.2372,3.3728,-.6017;.6377,3.3022,.4762;-.0692,-2.8248,-.0818;-1.7861,-3.5019,-1.6035;.9061,-3.2839,-.9546;-.8233,-3.986,-2.477;.5109,-3.8692,-2.1524;2.4785,4.1603,-.7691;3.9473,4.4284,-.5401;2.8001,-2.2012,-.0278;3.9006,-2.4922,.7673;2.359,-.89,-.1635;4.56,-1.4684,1.428;3.0204,.1226,.5157;4.1205,-.1579,1.312;-3.1982,-.2836,2.2821;-4.5539,-.6173,1.2348;-1.639,-.3386,.3189;-2.9707,-.6762,-.7529;-4.7958,3.603,2.1942;-5.6365,2.0951,2.5387;-4.0937,2.4388,3.3065;-5.7472,1.6035,-.5576;-4.8135,3.0489,-.9072;-4.279,1.4841,-1.5125;-2.1432,-2.4753,1.5668;-3.4052,-2.8278,.4067;-1.446,1.988,2.7817;-2.2021,2.9938,-1.313;.8634,2.7482,2.5338;.0792,3.7585,-1.5612;.2287,-2.3797,.8605;-2.8328,-3.5869,-1.8673;-1.1017,-4.4495,-3.4141;1.964,5.0784,-1.0774;2.3495,3.4262,-1.5737;4.4762,3.5161,-.2648;4.3996,4.8151,-1.4528;4.0972,5.1651,.2483;4.2346,-3.5174,.8572;1.5083,-.6505,-.7881;5.4184,-1.7017,2.0441;2.6704,1.1415,.4206;4.6291,.6391,1.8374; 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 2848.6442872552 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 6.249e-06 Time for diagonalization 0.386 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.421 sec Total time needed 0.816 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:-3.7574,1.7176,.9323;1.4424,-4.3322,-2.9895;1.9324,3.6718,.4387;2.2358,-3.2548,-.6866;-3.5681,-.1392,1.2606;-2.6203,-.8196,.2744;-2.029,2.4263,.751;-4.6522,2.5368,2.3742;-4.7315,1.9898,-.6579;-2.4446,-2.3198,.527;-1.1267,2.3769,1.8205;-1.5485,2.9346,-.4505;-1.4215,-2.9165,-.3974;.1796,2.8019,1.6962;-.2372,3.3728,-.6017;.6377,3.3022,.4762;-.0692,-2.8248,-.0818;-1.7861,-3.5019,-1.6035;.9061,-3.2839,-.9546;-.8233,-3.986,-2.477;.5109,-3.8692,-2.1524;2.4785,4.1603,-.7691;3.9473,4.4284,-.5401;2.8001,-2.2012,-.0278;3.9006,-2.4922,.7673;2.359,-.89,-.1635;4.56,-1.4684,1.428;3.0205,.1226,.5157;4.1205,-.1579,1.312;-3.1982,-.2836,2.2821;-4.5539,-.6173,1.2348;-1.639,-.3386,.3189;-2.9707,-.6762,-.7529;-4.7958,3.603,2.1942;-5.6365,2.0951,2.5386;-4.0937,2.4388,3.3065;-5.7472,1.6035,-.5576;-4.8135,3.0489,-.9072;-4.279,1.4841,-1.5125;-2.1432,-2.4753,1.5668;-3.4052,-2.8278,.4067;-1.446,1.988,2.7817;-2.2021,2.9938,-1.313;.8634,2.7482,2.5338;.0792,3.7585,-1.5612;.2287,-2.3797,.8605;-2.8328,-3.5869,-1.8673;-1.1017,-4.4495,-3.4141;1.964,5.0784,-1.0774;2.3495,3.4262,-1.5737;4.4762,3.5161,-.2648;4.3996,4.8151,-1.4528;4.0972,5.1651,.2483;4.2346,-3.5174,.8572;1.5083,-.6505,-.7881;5.4184,-1.7017,2.0441;2.6704,1.1415,.4206;4.6291,.6391,1.8374; 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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130.9623 131.1873 131.4508 131.6604 131.8038 131.8341 132.0670 132.1918 132.3523 132.4633 132.6240 132.7645 132.9188 133.1048 133.3443 133.5009 133.8227 133.9048 134.2449 134.5051 134.8018 135.0617 135.2494 135.2598 135.5282 135.8493 135.9431 136.0890 136.1670 136.6397 136.6513 137.2213 137.4443 137.6577 138.0474 138.1402 138.1740 138.6126 138.6906 138.8271 138.9234 139.3637 139.4950 139.7953 139.8665 139.9673 140.2297 140.3660 140.8608 140.9745 141.4430 141.6341 141.7812 141.8409 142.1059 142.6869 142.8313 143.1274 143.2059 143.3964 143.5551 143.6936 143.9150 143.9833 144.0839 144.4648 144.4971 144.6929 144.9463 145.2785 145.6150 146.0396 146.4846 146.7031 147.0896 147.1983 147.4375 147.8090 147.9152 148.0139 148.0273 148.0854 148.3181 148.4676 148.6107 148.8296 148.9365 149.3579 149.3921 149.6391 149.8370 149.8954 150.0939 150.1136 150.4190 150.4440 150.5458 150.7518 151.1414 151.4202 151.5796 151.8993 152.1236 152.3619 152.8880 153.2881 153.6255 153.7624 153.8707 154.2392 154.8884 155.0952 155.4449 155.7262 155.9153 156.0373 156.0779 156.3471 156.4072 156.7508 156.9159 157.0294 157.1471 157.3108 157.3993 157.6535 157.7587 157.7717 157.8357 158.3823 158.9574 159.2331 159.7602 160.6393 160.9970 161.7445 161.7989 162.3679 162.8716 163.1736 164.4079 165.1445 169.1751 169.2306 169.5819 170.7052 171.7059 172.6862 174.0275 174.3330 176.6112 180.0896 180.7517 182.8745 186.7279 186.7936 187.3333 188.2001 188.9389 189.0198 189.7935 190.4144 190.4846 191.4512 192.1088 192.7311 193.1830 195.2473 196.3734 200.5932 202.4722 203.5801 206.4358 206.9478 208.1433 213.2325 230.2333 236.2665 241.5498 248.3086 249.3147 338.4562 618.0078 619.4936 621.6209 629.4979 630.3435 631.8777 632.7135 632.7848 634.2632 634.5974 635.3302 635.5478 636.7478 637.1138 637.1777 637.8502 639.5967 639.9826 641.8573 642.9296 645.4477 646.4078 654.1761 655.7212 658.4314 1214.6441 1215.1956 1563.4960 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 0.436147 -0.193854 -0.294490 -0.290978 -0.259227 -0.115140 -0.161811 -0.388011 -0.408483 -0.088187 -0.055581 -0.096952 0.087285 -0.246569 -0.204742 0.306906 -0.247061 -0.190366 0.205363 -0.140678 0.166197 0.012943 -0.249617 0.313605 -0.243140 -0.249798 -0.054147 -0.035945 -0.220577 0.075865 0.076209 0.079621 0.082179 0.096941 0.092338 0.087957 0.099383 0.100860 0.091032 0.078434 0.075666 0.101445 0.112865 0.114733 0.103461 0.128081 0.110107 0.120316 0.098931 0.088091 0.083735 0.080230 0.087286 0.124712 0.129584 0.123686 0.142076 0.121085 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 13.5639 9.1939 8.2945 8.2910 6.2592 6.1151 6.1618 6.3880 6.4085 6.0882 6.0556 6.0970 5.9127 6.2466 6.2047 5.6931 6.2471 6.1904 5.7946 6.1407 5.8338 5.9871 6.2496 5.6864 6.2431 6.2498 6.0541 6.0359 6.2206 0.9241 0.9238 0.9204 0.9178 0.9031 0.9077 0.9120 0.9006 0.8991 0.9090 0.9216 0.9243 0.8986 0.8871 0.8853 0.8965 0.8719 0.8899 0.8797 0.9011 0.9119 0.9163 0.9198 0.9127 0.8753 0.8704 0.8763 0.8579 0.8789 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 0.4361 -0.1939 -0.2945 -0.2910 -0.2592 -0.1151 -0.1618 -0.3880 -0.4085 -0.0882 -0.0556 -0.0970 0.0873 -0.2466 -0.2047 0.3069 -0.2471 -0.1904 0.2054 -0.1407 0.1662 0.0129 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0.9880 0.9841 1.0053 1.0081 1.0055 1.0149 1.0108 0.9986 0.9798 1.0054 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 0.9530 1.0095 0.9781 0.9742 1.0973 1.0839 0.9001 1.0066 0.9717 0.8989 0.9915 0.9854 0.9136 1.0073 0.9972 1.3202 1.3689 0.9751 0.9748 0.9723 0.9724 0.9771 0.9759 0.8479 1.0247 1.0156 1.4953 0.9785 1.4761 0.9607 1.3664 1.3901 1.3528 0.9886 1.3313 0.9604 1.3804 0.9554 1.4135 0.9745 1.3679 1.4517 0.9800 0.9784 0.9720 0.9776 0.9907 0.9929 0.9938 1.4042 1.3692 1.4418 0.9718 1.3977 0.9645 1.4290 0.9773 1.4269 0.9622 0.9832 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 -0.029273986 -1510.080204183308 -17.81786 17.34581 -0.47205 28.74716 -27.78841 0.95875 10.46733 -10.35471 0.11262 1.07458 2.73136