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:-3.6027,1.1541,1.2402;1.8691,-4.1114,-.1045;1.6592,3.6132,-.4201;1.7942,-1.7643,-1.5233;-3.5885,-.5766,.474;-3.4051,-.5621,-1.0422;-1.9709,1.9551,.7752;-3.7614,.9953,3.1109;-5.0325,2.1797,.5648;-3.0858,-1.9343,-1.6399;-1.8714,3.2267,.2026;-.78,1.2524,.9457;-1.7675,-2.5046,-1.1878;-.6571,3.7652,-.1816;.4501,1.7688,.5683;.5185,3.0352,-.0066;-.5746,-1.8457,-1.4826;-1.6991,-3.701,-.4848;.6489,-2.3812,-1.1208;-.4795,-4.2471,-.1053;.6849,-3.5928,-.4392;2.8587,2.8652,-.3522;3.9677,3.6929,-.9564;2.6873,-1.2813,-.618;3.9035,-.8532,-1.1392;2.433,-1.1689,.7422;4.8606,-.3144,-.2973;3.4046,-.628,1.5738;4.619,-.1968,1.0651;-2.7705,-1.1379,.9405;-4.502,-1.1195,.7392;-2.6112,.1392,-1.3172;-4.3119,-.1805,-1.5195;-3.7577,1.973,3.5948;-4.6856,.4899,3.3964;-2.9324,.4243,3.5321;-5.0517,3.1803,1.0002;-4.9793,2.2951,-.5188;-5.9912,1.7129,.7968;-3.8868,-2.6345,-1.3886;-3.0821,-1.8553,-2.7312;-2.7651,3.8185,.0408;-.7937,.2565,1.3769;-.6053,4.7499,-.6282;1.3375,1.1716,.7195;-.5819,-.9058,-2.0215;-2.6116,-4.2275,-.2357;-.4303,-5.1849,.4317;2.754,1.919,-.8955;3.097,2.6116,.6873;4.9004,3.1301,-.9204;3.7599,3.9342,-1.9984;4.1144,4.6247,-.411;4.0886,-.9487,-2.201;1.4861,-1.4838,1.1614;5.8059,.0116,-.7112;3.1997,-.5427,2.6329;5.3706,.2198,1.7214; 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 2955.9010018657 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 5.351e-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 0.396 sec Total time needed 0.789 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:-3.6027,1.1541,1.2402;1.8691,-4.1114,-.1045;1.6592,3.6132,-.4201;1.7942,-1.7643,-1.5233;-3.5885,-.5766,.474;-3.4051,-.5621,-1.0422;-1.9709,1.9551,.7752;-3.7614,.9953,3.1109;-5.0325,2.1797,.5648;-3.0858,-1.9343,-1.6399;-1.8714,3.2267,.2026;-.78,1.2524,.9457;-1.7675,-2.5046,-1.1878;-.6571,3.7652,-.1816;.4501,1.7688,.5683;.5185,3.0352,-.0066;-.5746,-1.8457,-1.4826;-1.6991,-3.701,-.4848;.6489,-2.3812,-1.1208;-.4795,-4.2471,-.1053;.6849,-3.5928,-.4392;2.8587,2.8652,-.3522;3.9677,3.6929,-.9564;2.6873,-1.2813,-.618;3.9035,-.8532,-1.1392;2.433,-1.1689,.7422;4.8606,-.3144,-.2973;3.4046,-.628,1.5738;4.619,-.1968,1.0651;-2.7705,-1.1379,.9405;-4.502,-1.1195,.7393;-2.6112,.1392,-1.3172;-4.3119,-.1805,-1.5195;-3.7577,1.973,3.5948;-4.6856,.4899,3.3964;-2.9324,.4243,3.5321;-5.0517,3.1803,1.0002;-4.9793,2.2951,-.5188;-5.9912,1.7129,.7968;-3.8868,-2.6345,-1.3886;-3.0821,-1.8553,-2.7312;-2.7651,3.8185,.0408;-.7937,.2565,1.3769;-.6053,4.7499,-.6282;1.3375,1.1716,.7195;-.5819,-.9058,-2.0215;-2.6116,-4.2275,-.2357;-.4303,-5.1849,.4317;2.754,1.919,-.8955;3.097,2.6116,.6873;4.9004,3.1301,-.9204;3.7599,3.9342,-1.9984;4.1144,4.6247,-.411;4.0886,-.9487,-2.201;1.4861,-1.4838,1.1614;5.8059,.0116,-.7112;3.1997,-.5427,2.6329;5.3706,.2198,1.7214; 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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131.2323 131.3639 131.4477 131.6309 131.7404 131.8174 132.0711 132.3654 132.6414 132.6825 132.8965 133.0198 133.2881 133.4553 133.7233 133.9876 134.2368 134.4053 134.4992 134.6430 134.9786 135.3086 135.5619 135.6304 136.0729 136.1642 136.2775 136.3557 136.4142 136.7048 136.9110 137.2253 137.6972 138.0007 138.2845 138.4229 138.6269 138.7157 138.9305 138.9703 139.1235 139.3277 139.3710 139.7047 139.9726 140.0671 140.1959 140.6975 141.0138 141.2397 141.3795 141.7017 141.9342 142.3275 142.4030 142.7128 142.8936 143.2429 143.4598 143.5473 143.6559 143.9574 144.1730 144.3322 144.4314 144.6713 144.8362 144.9855 145.1287 145.3505 145.4955 146.1727 146.4875 146.6220 146.9548 147.0935 147.2120 147.4331 147.8637 148.0462 148.2666 148.5103 148.6856 148.7509 148.9622 149.0780 149.2794 149.5145 149.6063 149.7421 149.9641 150.2198 150.3205 150.5620 150.7008 150.8515 151.0247 151.1219 151.2782 151.6607 151.9939 152.0428 152.5397 152.8030 153.2189 153.5227 153.8834 154.0471 154.0966 154.4130 154.6333 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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 0.427514 -0.193890 -0.287056 -0.293511 -0.255324 -0.113581 -0.112822 -0.375689 -0.424697 -0.122487 -0.053673 -0.167383 0.017443 -0.228241 -0.151528 0.294373 -0.213516 -0.116606 0.151265 -0.150845 0.225157 0.077010 -0.255622 0.343444 -0.248874 -0.213994 -0.081299 -0.083017 -0.197528 0.071592 0.078951 0.078912 0.083837 0.094685 0.090308 0.090363 0.096629 0.100341 0.099663 0.071316 0.100202 0.107199 0.094299 0.111315 0.061601 0.115553 0.109476 0.123477 0.070635 0.078044 0.075220 0.085019 0.087987 0.121760 0.126362 0.126020 0.128794 0.125415 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 13.5725 9.1939 8.2871 8.2935 6.2553 6.1136 6.1128 6.3757 6.4247 6.1225 6.0537 6.1674 5.9826 6.2282 6.1515 5.7056 6.2135 6.1166 5.8487 6.1508 5.7748 5.9230 6.2556 5.6566 6.2489 6.2140 6.0813 6.0830 6.1975 0.9284 0.9210 0.9211 0.9162 0.9053 0.9097 0.9096 0.9034 0.8997 0.9003 0.9287 0.8998 0.8928 0.9057 0.8887 0.9384 0.8844 0.8905 0.8765 0.9294 0.9220 0.9248 0.9150 0.9120 0.8782 0.8736 0.8740 0.8712 0.8746 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 0.4275 -0.1939 -0.2871 -0.2935 -0.2553 -0.1136 -0.1128 -0.3757 -0.4247 -0.1225 -0.0537 -0.1674 0.0174 -0.2282 -0.1515 0.2944 -0.2135 -0.1166 0.1513 -0.1508 0.2252 0.0770 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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 -0.033658811 -1510.084760796093 -16.98512 16.76764 -0.21747 19.97742 -20.16151 -0.18409 5.28643 -5.18277 0.10366 0.30320 0.77067