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:-4.174,1.3783,.9204;2.2078,-3.5848,-1.5605;1.7568,2.4837,.692;1.8427,-.8759,-1.6713;-4.3176,-.4704,1.3703;-3.1125,-1.334,.9935;-2.3543,1.8335,.8213;-5.0225,2.3867,2.2686;-5.01,1.7404,-.7313;-2.8712,-1.4278,-.5148;-1.5122,1.6328,1.923;-1.7544,2.3009,-.3436;-1.5288,-2.0223,-.8328;-.1535,1.859,1.859;-.387,2.5407,-.434;.4281,2.3091,.6707;-.4422,-1.1879,-1.0827;-1.3227,-3.3965,-.8239;.814,-1.7075,-1.3393;-.0641,-3.9319,-1.0601;.9928,-3.0856,-1.3177;2.4277,2.8276,-.5048;3.9072,2.8858,-.2093;2.9398,-.8428,-.8551;4.1785,-.7071,-1.4658;2.8336,-.8902,.5276;5.32,-.6314,-.6843;3.9856,-.819,1.2972;5.231,-.6938,.6998;-4.4828,-.5436,2.4501;-5.2278,-.8743,.9127;-3.2327,-2.3458,1.3932;-2.2122,-.9341,1.465;-4.5362,2.2556,3.2368;-5.0026,3.4526,2.0381;-6.0674,2.0944,2.3884;-6.0691,1.4802,-.6864;-4.9511,2.7991,-.9896;-4.578,1.1744,-1.5582;-3.6697,-2.0148,-.9779;-2.9268,-.4327,-.9627;-1.9253,1.2768,2.8613;-2.3566,2.4803,-1.2272;.4795,1.6889,2.7206;.0223,2.8959,-1.3699;-.5695,-.1115,-1.0837;-2.1539,-4.0645,-.6342;.0984,-5.0016,-1.0581;2.073,3.7975,-.8752;2.2233,2.0819,-1.2817;4.4527,3.1489,-1.1153;4.1296,3.6373,.5479;4.2763,1.9215,.1363;4.2392,-.6742,-2.5459;1.864,-.9736,1.0025;6.2858,-.533,-1.1626;3.9035,-.8556,2.3756;6.1246,-.6414,1.307; 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 2987.2493147721 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 5.358e-06 Time for diagonalization 0.402 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.407 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:-4.174,1.3783,.9204;2.2078,-3.5848,-1.5605;1.7568,2.4837,.692;1.8427,-.8759,-1.6713;-4.3176,-.4704,1.3703;-3.1125,-1.334,.9935;-2.3543,1.8335,.8213;-5.0225,2.3867,2.2686;-5.01,1.7404,-.7313;-2.8712,-1.4278,-.5148;-1.5122,1.6328,1.923;-1.7544,2.3009,-.3436;-1.5288,-2.0223,-.8328;-.1535,1.859,1.859;-.387,2.5407,-.434;.4281,2.3091,.6707;-.4422,-1.1879,-1.0827;-1.3227,-3.3965,-.8239;.814,-1.7075,-1.3393;-.0641,-3.9319,-1.0601;.9928,-3.0856,-1.3177;2.4277,2.8276,-.5048;3.9072,2.8858,-.2093;2.9398,-.8428,-.8551;4.1785,-.7071,-1.4658;2.8336,-.8902,.5276;5.32,-.6314,-.6843;3.9856,-.819,1.2971;5.231,-.6938,.6998;-4.4828,-.5436,2.4501;-5.2278,-.8744,.9127;-3.2327,-2.3458,1.3932;-2.2122,-.9341,1.465;-4.5362,2.2556,3.2368;-5.0026,3.4526,2.0381;-6.0674,2.0944,2.3884;-6.0691,1.4802,-.6864;-4.9511,2.7991,-.9896;-4.578,1.1744,-1.5582;-3.6697,-2.0148,-.9779;-2.9268,-.4327,-.9627;-1.9253,1.2768,2.8613;-2.3566,2.4803,-1.2272;.4795,1.6889,2.7206;.0223,2.8959,-1.3699;-.5695,-.1115,-1.0837;-2.1539,-4.0645,-.6342;.0984,-5.0016,-1.0581;2.073,3.7975,-.8752;2.2233,2.0819,-1.2817;4.4527,3.1489,-1.1153;4.1296,3.6373,.5479;4.2763,1.9215,.1363;4.2392,-.6742,-2.5459;1.864,-.9736,1.0025;6.2858,-.533,-1.1626;3.9035,-.8556,2.3756;6.1246,-.6414,1.307; 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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131.1350 131.2832 131.4386 131.6209 131.8132 131.9243 132.0655 132.0811 132.3276 132.5727 132.7625 132.9110 132.9473 133.4936 133.7765 134.0407 134.3836 134.5112 134.7253 135.0986 135.2803 135.3572 135.3886 135.6210 135.7281 135.8855 136.3399 136.4731 136.7873 136.8223 137.1484 137.3419 137.5968 137.8664 138.0988 138.3321 138.4034 138.6684 138.7348 138.8321 139.1523 139.3615 139.5208 139.7782 139.8701 140.1066 140.3800 140.6212 140.8602 141.1816 141.2681 141.5453 141.8469 141.9710 142.1034 142.7490 143.0024 143.3596 143.5065 143.5362 143.7052 143.8847 144.0592 144.2359 144.3508 144.5342 144.7366 144.8761 145.1907 145.5672 145.7557 146.1154 146.3338 146.6676 146.9829 147.0778 147.5026 147.7544 147.9354 148.1620 148.4242 148.5081 148.6295 148.8100 148.9557 149.0683 149.1109 149.3232 149.5571 149.7301 149.9152 150.0012 150.3769 150.5975 150.6928 150.8878 151.0592 151.1007 151.2997 151.9137 152.0393 152.4462 152.7189 152.8933 153.2414 153.5254 153.9058 153.9683 154.7121 154.9145 155.1215 155.2359 155.2770 155.9030 156.0864 156.2834 156.2954 156.5660 156.6642 156.7900 157.0543 157.1465 157.3036 157.5463 157.7683 158.0157 158.2298 158.4029 158.9326 159.2186 159.5996 159.7185 159.8911 160.4087 161.5217 161.8931 162.0595 162.8307 163.1937 164.0118 164.8970 165.6839 169.3875 169.5731 169.7608 170.9103 171.9005 172.2996 174.4037 175.0161 176.8180 180.2481 180.4724 183.0857 186.4148 187.2062 187.6584 188.1589 188.8458 188.9461 189.7673 190.2711 190.7278 191.8980 192.1629 193.1784 193.2895 196.5459 196.8959 200.3416 201.7442 203.9275 206.0629 206.8481 208.5088 212.9505 230.7377 236.3309 241.5910 248.5168 249.5904 338.0769 618.1281 622.7795 623.6332 629.9104 630.5591 631.7467 633.0180 633.2843 634.5541 634.8886 635.2740 635.7431 636.2439 637.2630 637.3497 638.3727 640.6253 640.8765 642.8557 643.5824 645.7869 647.5895 654.4387 656.0230 658.4186 1215.2650 1216.3587 1564.6575 -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 0.433135 -0.198694 -0.274735 -0.306198 -0.282239 -0.120605 -0.088771 -0.406028 -0.405761 -0.093001 -0.108605 -0.148993 0.008582 -0.244499 -0.208245 0.314063 -0.162305 -0.130091 0.063724 -0.179476 0.297454 0.006344 -0.253954 0.206033 -0.191248 -0.084612 -0.102908 -0.138632 -0.126324 0.096607 0.078370 0.087639 0.082808 0.088428 0.094927 0.091624 0.100015 0.100196 0.096122 0.093588 0.052702 0.113006 0.120972 0.114237 0.108763 0.122678 0.113078 0.119612 0.103323 0.090386 0.080247 0.090941 0.079708 0.120778 0.122898 0.120826 0.119934 0.122177 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 13.5669 9.1987 8.2747 8.3062 6.2822 6.1206 6.0888 6.4060 6.4058 6.0930 6.1086 6.1490 5.9914 6.2445 6.2082 5.6859 6.1623 6.1301 5.9363 6.1795 5.7025 5.9937 6.2540 5.7940 6.1912 6.0846 6.1029 6.1386 6.1263 0.9034 0.9216 0.9124 0.9172 0.9116 0.9051 0.9084 0.9000 0.8998 0.9039 0.9064 0.9473 0.8870 0.8790 0.8858 0.8912 0.8773 0.8869 0.8804 0.8967 0.9096 0.9198 0.9091 0.9203 0.8792 0.8771 0.8792 0.8801 0.8778 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 0.4331 -0.1987 -0.2747 -0.3062 -0.2822 -0.1206 -0.0888 -0.4060 -0.4058 -0.0930 -0.1086 -0.1490 0.0086 -0.2445 -0.2082 0.3141 -0.1623 -0.1301 0.0637 -0.1795 0.2975 0.0063 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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 -0.035197760 -1510.083657138496 -20.37544 20.05762 -0.31781 18.28009 -18.09829 0.18180 8.83285 -8.72563 0.10722 0.38151 0.96973