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:-3.7543,1.7268,.9228;1.4422,-4.3517,-2.982;1.9442,3.6607,.4527;2.232,-3.2605,-.6863;-3.5725,-.1326,1.2409;-2.6256,-.8162,.2559;-2.0225,2.4295,.7498;-4.6474,2.5372,2.3707;-4.7243,2.0169,-.6666;-2.4503,-2.3154,.5146;-1.1096,2.3255,1.8064;-1.5513,2.9901,-.4318;-1.4256,-2.9175,-.4046;.1983,2.7469,1.6879;-.2388,3.4273,-.5764;.6468,3.3001,.4873;-.0737,-2.8227,-.0881;-1.7886,-3.5131,-1.6061;.9026,-3.2893,-.9558;-.8247,-4.0035,-2.475;.509,-3.8835,-2.1498;2.4764,4.2251,-.7277;3.9465,4.4832,-.4958;2.7983,-2.2032,-.0354;3.8963,-2.4908,.7644;2.3621,-.8919,-.1842;4.5583,-1.4633,1.4166;3.0264,.1247,.4861;4.124,-.1523,1.287;-3.206,-.282,2.263;-4.5604,-.6061,1.212;-1.6441,-.3355,.298;-2.9772,-.676,-.7714;-4.0897,2.4277,3.3022;-4.7853,3.6058,2.2006;-5.6341,2.0991,2.5305;-5.737,1.6203,-.577;-4.8148,3.0794,-.8982;-4.2635,1.5299,-1.5276;-2.1508,-2.4663,1.5557;-3.4107,-2.8239,.3951;-1.4216,1.8943,2.7519;-2.2135,3.0931,-1.2836;.8907,2.6492,2.5143;.0705,3.8546,-1.5204;.2232,-2.3702,.851;-2.835,-3.6012,-1.8701;-1.1018,-4.4745,-3.4087;1.9565,5.1592,-.9725;2.341,3.5429,-1.5757;4.4811,3.557,-.286;4.3886,4.931,-1.3853;4.1013,5.167,.338;4.2265,-3.5164,.8643;1.5134,-.6555,-.8126;5.4148,-1.6938,2.0364;2.681,1.1439,.3799;4.6349,.6479,1.8051; 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 2847.3388280039 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 6.269e-06 Time for diagonalization 0.393 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.396 sec Total time needed 0.797 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:-3.7543,1.7268,.9228;1.4422,-4.3517,-2.982;1.9442,3.6607,.4527;2.232,-3.2605,-.6863;-3.5725,-.1326,1.2409;-2.6256,-.8162,.2559;-2.0225,2.4295,.7498;-4.6474,2.5372,2.3707;-4.7243,2.0169,-.6666;-2.4503,-2.3154,.5146;-1.1096,2.3255,1.8064;-1.5513,2.9901,-.4318;-1.4256,-2.9175,-.4046;.1983,2.7469,1.6879;-.2388,3.4273,-.5764;.6468,3.3001,.4873;-.0737,-2.8227,-.0881;-1.7886,-3.5131,-1.6061;.9026,-3.2893,-.9558;-.8247,-4.0035,-2.475;.509,-3.8835,-2.1498;2.4764,4.2251,-.7277;3.9465,4.4832,-.4958;2.7983,-2.2032,-.0354;3.8963,-2.4908,.7644;2.3621,-.8919,-.1842;4.5583,-1.4633,1.4166;3.0264,.1247,.4861;4.124,-.1523,1.287;-3.206,-.282,2.263;-4.5604,-.6061,1.212;-1.6441,-.3355,.298;-2.9772,-.676,-.7714;-4.0897,2.4277,3.3022;-4.7853,3.6058,2.2006;-5.6341,2.0991,2.5305;-5.737,1.6203,-.577;-4.8148,3.0794,-.8982;-4.2635,1.5299,-1.5276;-2.1508,-2.4663,1.5557;-3.4107,-2.8239,.3951;-1.4216,1.8943,2.7519;-2.2135,3.0931,-1.2836;.8907,2.6492,2.5143;.0705,3.8546,-1.5204;.2232,-2.3702,.851;-2.835,-3.6012,-1.8701;-1.1018,-4.4745,-3.4087;1.9565,5.1592,-.9725;2.341,3.5429,-1.5757;4.4811,3.557,-.286;4.3886,4.931,-1.3853;4.1013,5.167,.338;4.2265,-3.5164,.8643;1.5134,-.6555,-.8126;5.4148,-1.6938,2.0363;2.681,1.1439,.3799;4.6349,.6479,1.8051; 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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130.9585 131.1985 131.4309 131.6547 131.8084 131.8417 132.0703 132.1863 132.3576 132.4636 132.5893 132.7531 132.9163 133.1104 133.3306 133.5101 133.8114 133.9065 134.2327 134.5067 134.8160 135.0399 135.2615 135.2880 135.5311 135.8420 135.9480 136.0791 136.1620 136.6340 136.6429 137.2391 137.3865 137.6691 138.0486 138.1125 138.1640 138.6348 138.6941 138.8317 138.9206 139.3576 139.5058 139.7962 139.8714 139.9830 140.2346 140.3711 140.8605 140.9797 141.4553 141.6364 141.7844 141.8332 142.0808 142.6811 142.8154 143.1250 143.1936 143.4046 143.5549 143.6926 143.9235 143.9895 144.0751 144.4674 144.4999 144.6990 144.9265 145.2872 145.5876 146.0399 146.4781 146.6931 147.0914 147.2097 147.4451 147.8227 147.9255 147.9870 148.0198 148.0810 148.3090 148.4651 148.6208 148.8245 148.9519 149.3309 149.3894 149.6540 149.8411 149.9223 150.0866 150.1241 150.4102 150.4560 150.5448 150.7582 151.1327 151.4019 151.5933 151.8954 152.1357 152.3698 152.8891 153.2573 153.6195 153.7404 153.8671 154.2561 154.8944 155.0842 155.4394 155.7074 155.9120 156.0269 156.0760 156.3135 156.3985 156.7356 156.9266 157.0058 157.1404 157.3074 157.3900 157.6290 157.7562 157.7695 157.8636 158.3881 158.9627 159.2303 159.7655 160.6415 160.9998 161.7313 161.8031 162.3692 162.8741 163.1826 164.4003 165.1474 169.1950 169.2372 169.5844 170.7231 171.6978 172.6997 174.0311 174.3491 176.6256 180.1048 180.7637 182.8798 186.7101 186.7301 187.2713 188.1789 188.9497 189.0507 189.7970 190.3627 190.4935 191.4565 192.1066 192.7222 193.1875 195.2663 196.3789 200.5973 202.4705 203.6074 206.4440 206.9489 208.0910 213.2371 230.2381 236.2692 241.5543 248.3124 249.3206 338.4593 618.0060 619.4705 621.5266 629.4974 630.3421 631.8946 632.7107 632.7721 634.2849 634.6153 635.3354 635.5557 636.7239 637.1258 637.1729 637.8593 639.5907 639.9266 641.8255 642.8893 645.5018 646.3985 654.1836 655.7244 658.4471 1214.6361 1215.2118 1563.5003 -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 0.436209 -0.193834 -0.295252 -0.290909 -0.263714 -0.112900 -0.157509 -0.385084 -0.409728 -0.088019 -0.059027 -0.099261 0.085582 -0.248108 -0.205463 0.310803 -0.245581 -0.188984 0.204458 -0.141067 0.166455 0.014719 -0.250274 0.313371 -0.243478 -0.248948 -0.053451 -0.036527 -0.221390 0.076057 0.076940 0.079109 0.082084 0.088423 0.096555 0.092327 0.099496 0.099949 0.092062 0.078334 0.075700 0.101571 0.112620 0.115053 0.103689 0.127853 0.110035 0.120294 0.098619 0.087717 0.083835 0.080258 0.087295 0.124685 0.129657 0.123579 0.142022 0.121093 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 13.5638 9.1938 8.2953 8.2909 6.2637 6.1129 6.1575 6.3851 6.4097 6.0880 6.0590 6.0993 5.9144 6.2481 6.2055 5.6892 6.2456 6.1890 5.7955 6.1411 5.8335 5.9853 6.2503 5.6866 6.2435 6.2489 6.0535 6.0365 6.2214 0.9239 0.9231 0.9209 0.9179 0.9116 0.9034 0.9077 0.9005 0.9001 0.9079 0.9217 0.9243 0.8984 0.8874 0.8849 0.8963 0.8721 0.8900 0.8797 0.9014 0.9123 0.9162 0.9197 0.9127 0.8753 0.8703 0.8764 0.8580 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 0.4362 -0.1938 -0.2953 -0.2909 -0.2637 -0.1129 -0.1575 -0.3851 -0.4097 -0.0880 -0.0590 -0.0993 0.0856 -0.2481 -0.2055 0.3108 -0.2456 -0.1890 0.2045 -0.1411 0.1665 0.0147 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0.9880 0.9841 1.0051 1.0081 1.0057 1.0150 1.0108 0.9986 0.9805 1.0053 -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 0.9537 1.0098 0.9790 0.9738 1.0974 1.0829 0.9017 1.0066 0.9715 0.8982 0.9925 0.9851 0.9130 1.0083 0.9971 1.3159 1.3730 0.9716 0.9754 0.9743 0.9723 0.9771 0.9763 0.8485 1.0247 1.0154 1.4941 0.9804 1.4768 0.9603 1.3664 1.3903 1.3510 0.9890 1.3332 0.9599 1.3811 0.9551 1.4133 0.9743 1.3675 1.4520 0.9800 0.9784 0.9722 0.9770 0.9912 0.9927 0.9937 1.4040 1.3684 1.4416 0.9718 1.3983 0.9652 1.4291 0.9774 1.4259 0.9621 0.9833 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 -0.029237783 -1510.080155088135 -17.83669 17.35920 -0.47749 29.09321 -28.09605 0.99716 10.51404 -10.39915 0.11490 1.11154 2.82532