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:-3.3953,1.4036,.5258;.4889,-4.0082,-3.3442;2.1014,3.8945,.8352;1.9121,-3.0153,-1.3116;-3.1545,-.4681,.3865;-2.3313,-1.086,1.5141;-1.7195,2.2418,.6544;-4.412,1.7956,2.0654;-4.297,2.0186,-1.0098;-2.1724,-2.607,1.4002;-1.0223,2.2756,1.8598;-1.0837,2.8125,-.4529;-1.4691,-3.0242,.1392;.2483,2.8238,1.972;.1771,3.371,-.3664;.8617,3.37,.8491;-.0984,-2.8217,.0108;-2.1612,-3.578,-.931;.5695,-3.1459,-1.16;-1.5052,-3.9172,-2.1055;-.1499,-3.6927,-2.2159;2.8873,3.8208,2.0067;4.245,4.4078,1.7003;2.5446,-1.8774,-.9018;3.8545,-2.0209,-.4646;1.9552,-.6204,-.9572;4.5771,-.901,-.0854;2.6891,.4903,-.569;3.9981,.3589,-.1306;-4.1414,-.9446,.3423;-2.6805,-.6822,-.577;-2.7907,-.8648,2.4826;-1.3388,-.6261,1.539;-4.5896,2.8675,2.1612;-5.385,1.3022,2.0286;-3.9218,1.4662,2.9832;-3.7706,1.7521,-1.9278;-5.2947,1.5818,-1.0774;-4.416,3.1031,-1.0006;-1.6193,-2.9749,2.2689;-3.1585,-3.077,1.4425;-1.4698,1.8593,2.7557;-1.5813,2.8252,-1.4158;.7407,2.8128,2.9346;.6505,3.8076,-1.2371;.4633,-2.4001,.8368;-3.2272,-3.7485,-.8509;-2.0416,-4.3488,-2.9401;2.9885,2.7781,2.3319;2.4122,4.3756,2.8248;4.7455,3.8559,.9049;4.1667,5.4508,1.3951;4.8746,4.3629,2.5884;4.2996,-3.0067,-.4332;.9364,-.4961,-1.3009;5.5987,-1.0187,.2513;2.2274,1.4662,-.6185;4.5631,1.2329,.1657; 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 2895.6156103335 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 5.863e-06 Time for diagonalization 0.385 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.440 sec Total time needed 0.834 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:-3.3953,1.4036,.5258;.4889,-4.0082,-3.3442;2.1014,3.8945,.8352;1.9121,-3.0153,-1.3116;-3.1545,-.4681,.3865;-2.3313,-1.086,1.5141;-1.7195,2.2418,.6544;-4.412,1.7956,2.0654;-4.297,2.0186,-1.0098;-2.1724,-2.607,1.4002;-1.0223,2.2756,1.8598;-1.0837,2.8125,-.4529;-1.4691,-3.0242,.1392;.2483,2.8238,1.972;.1771,3.371,-.3664;.8617,3.37,.8491;-.0984,-2.8217,.0108;-2.1612,-3.578,-.931;.5695,-3.1459,-1.16;-1.5052,-3.9172,-2.1055;-.1499,-3.6927,-2.2159;2.8873,3.8208,2.0067;4.245,4.4078,1.7003;2.5446,-1.8774,-.9018;3.8545,-2.0209,-.4646;1.9552,-.6204,-.9572;4.5771,-.901,-.0854;2.6891,.4903,-.569;3.9981,.3589,-.1306;-4.1414,-.9446,.3423;-2.6805,-.6822,-.577;-2.7907,-.8648,2.4826;-1.3388,-.6261,1.539;-4.5896,2.8675,2.1612;-5.385,1.3022,2.0286;-3.9218,1.4662,2.9832;-3.7706,1.7521,-1.9278;-5.2947,1.5819,-1.0774;-4.416,3.1031,-1.0006;-1.6193,-2.9749,2.2689;-3.1585,-3.077,1.4425;-1.4698,1.8593,2.7557;-1.5813,2.8252,-1.4158;.7407,2.8128,2.9346;.6505,3.8076,-1.2371;.4633,-2.4001,.8368;-3.2272,-3.7485,-.8509;-2.0416,-4.3488,-2.9401;2.9885,2.7781,2.3319;2.4122,4.3756,2.8248;4.7455,3.8559,.9049;4.1667,5.4508,1.3951;4.8746,4.3629,2.5884;4.2996,-3.0067,-.4332;.9364,-.4961,-1.3009;5.5987,-1.0187,.2513;2.2274,1.4662,-.6185;4.5631,1.2329,.1657; 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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131.0216 131.1042 131.5426 131.7829 131.8302 131.9147 132.0304 132.1792 132.3474 132.4943 132.7500 132.8688 133.0680 133.3877 133.5508 133.7944 133.9252 134.1217 134.3683 134.5197 134.8707 134.9776 135.3930 135.5195 135.6141 135.8207 136.0305 136.3583 136.5137 136.5753 136.6958 136.9097 137.3431 137.6720 138.0108 138.1033 138.2869 138.2999 138.4597 138.7526 138.9153 139.2077 139.4876 139.5623 139.7769 139.9159 140.0264 140.2038 140.4513 141.0628 141.4130 141.6321 141.7684 142.1099 142.5608 142.8437 143.0490 143.2115 143.3077 143.4784 143.5880 143.7292 143.8182 144.0400 144.1260 144.4567 144.6752 144.8462 145.0277 145.2710 145.8628 146.2298 146.3825 146.6012 146.7103 147.0844 147.2841 147.4985 147.8107 147.8839 148.0478 148.2585 148.4605 148.6391 148.6962 148.8579 149.0761 149.2122 149.4988 149.5668 149.7025 149.7747 150.0300 150.1586 150.4561 150.5295 150.7425 151.0589 151.2168 151.5455 151.6672 151.8652 152.1229 152.3290 153.0566 153.1848 153.6099 153.7360 153.8250 154.2486 154.9570 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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 0.438840 -0.192750 -0.285857 -0.293725 -0.216606 -0.124492 -0.100494 -0.382544 -0.430186 -0.139195 -0.155585 -0.055469 0.043173 -0.171312 -0.263576 0.267546 -0.177108 -0.163758 0.163980 -0.140110 0.179736 0.015654 -0.255628 0.273774 -0.217903 -0.178045 -0.088411 -0.110974 -0.177535 0.070351 0.083636 0.082836 0.073766 0.103892 0.095373 0.081640 0.089143 0.095435 0.102991 0.095041 0.075594 0.109648 0.110656 0.104411 0.120690 0.123343 0.107361 0.120757 0.087317 0.093149 0.081681 0.090975 0.080644 0.124564 0.127034 0.122220 0.160812 0.123597 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 13.5612 9.1928 8.2859 8.2937 6.2166 6.1245 6.1005 6.3825 6.4302 6.1392 6.1556 6.0555 5.9568 6.1713 6.2636 5.7325 6.1771 6.1638 5.8360 6.1401 5.8203 5.9843 6.2556 5.7262 6.2179 6.1780 6.0884 6.1110 6.1775 0.9296 0.9164 0.9172 0.9262 0.8961 0.9046 0.9184 0.9109 0.9046 0.8970 0.9050 0.9244 0.8904 0.8893 0.8956 0.8793 0.8767 0.8926 0.8792 0.9127 0.9069 0.9183 0.9090 0.9194 0.8754 0.8730 0.8778 0.8392 0.8764 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 0.4388 -0.1928 -0.2859 -0.2937 -0.2166 -0.1245 -0.1005 -0.3825 -0.4302 -0.1392 -0.1556 -0.0555 0.0432 -0.1713 -0.2636 0.2675 -0.1771 -0.1638 0.1640 -0.1401 0.1797 0.0157 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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 -0.031192397 -1510.081428157024 -12.27899 12.02750 -0.25149 24.91916 -24.31063 0.60853 20.67952 -19.48962 1.18990 1.35993 3.45668