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:-3.3466,1.4047,-.0255;1.4192,-3.0486,1.9733;2.1865,1.6297,2.409;2.0367,-1.8548,-.3033;-3.7025,-.3751,-.5528;-2.9762,-.8046,-1.833;-1.5886,1.484,.6417;-4.5514,1.9045,1.3375;-3.5336,2.5758,-1.4922;-2.6077,-2.295,-1.8599;-.7618,2.5877,.4405;-1.0706,.4548,1.439;-1.5347,-2.6002,-.8515;.5078,2.6825,.9991;.1858,.5274,2.0064;.9908,1.6482,1.797;-.2392,-2.1497,-1.095;-1.8045,-3.2361,.3516;.7588,-2.2732,-.1441;-.8041,-3.4026,1.303;.458,-2.9144,1.0549;3.1374,2.6453,2.1601;3.8561,2.4668,.8374;2.3621,-.8241,-1.1366;1.5614,.2966,-1.3211;3.5956,-.9174,-1.7679;2.0003,1.3097,-2.1597;4.027,.1113,-2.5896;3.2288,1.2267,-2.798;-3.4071,-1.0179,.2834;-4.7799,-.5295,-.6632;-2.0542,-.2293,-1.9726;-3.5997,-.5704,-2.699;-5.5873,1.8783,.9948;-4.472,1.2389,2.1985;-4.3473,2.915,1.6942;-2.8325,2.3412,-2.2944;-4.54,2.5129,-1.9094;-3.3721,3.6169,-1.2084;-3.4969,-2.9,-1.665;-2.2607,-2.5646,-2.8611;-1.1041,3.4142,-.1724;-1.6554,-.4397,1.6226;1.1015,3.5638,.7972;.5666,-.2846,2.6126;-.0168,-1.672,-2.0413;-2.8018,-3.6033,.5579;-1.005,-3.9003,2.2425;3.8481,2.5692,2.9836;2.6808,3.6387,2.2321;4.6328,3.2257,.7344;4.3314,1.488,.7823;3.1877,2.553,-.0177;.6106,.393,-.8143;4.21,-1.7932,-1.6057;1.3706,2.1792,-2.2981;4.9904,.0333,-3.0762;3.5636,2.0252,-3.4464; 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 3073.8776232681 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 4.899e-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 0.391 sec Total time needed 0.786 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:-3.3466,1.4047,-.0255;1.4192,-3.0486,1.9733;2.1865,1.6297,2.409;2.0367,-1.8548,-.3033;-3.7025,-.3751,-.5528;-2.9762,-.8046,-1.833;-1.5886,1.484,.6417;-4.5514,1.9045,1.3375;-3.5336,2.5758,-1.4922;-2.6077,-2.295,-1.8599;-.7618,2.5877,.4405;-1.0706,.4548,1.439;-1.5347,-2.6002,-.8515;.5078,2.6825,.9991;.1858,.5274,2.0064;.9908,1.6482,1.797;-.2392,-2.1497,-1.095;-1.8045,-3.2361,.3516;.7588,-2.2732,-.1441;-.8041,-3.4026,1.303;.458,-2.9144,1.0549;3.1374,2.6453,2.1601;3.8561,2.4668,.8374;2.3621,-.8241,-1.1366;1.5614,.2966,-1.3211;3.5956,-.9174,-1.7679;2.0003,1.3097,-2.1597;4.027,.1113,-2.5896;3.2288,1.2267,-2.798;-3.4071,-1.0179,.2834;-4.7799,-.5295,-.6632;-2.0542,-.2293,-1.9726;-3.5997,-.5704,-2.699;-5.5873,1.8783,.9948;-4.472,1.2389,2.1985;-4.3473,2.915,1.6942;-2.8325,2.3412,-2.2944;-4.54,2.5129,-1.9094;-3.3721,3.6169,-1.2084;-3.4969,-2.9,-1.665;-2.2607,-2.5646,-2.8611;-1.1041,3.4142,-.1724;-1.6554,-.4397,1.6226;1.1015,3.5638,.7972;.5666,-.2846,2.6126;-.0168,-1.672,-2.0413;-2.8018,-3.6033,.5579;-1.005,-3.9003,2.2425;3.8481,2.5692,2.9836;2.6808,3.6387,2.2321;4.6328,3.2257,.7344;4.3314,1.488,.7823;3.1877,2.553,-.0177;.6106,.393,-.8143;4.21,-1.7932,-1.6057;1.3706,2.1792,-2.2981;4.9904,.0333,-3.0762;3.5636,2.0252,-3.4464; 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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131.0290 131.4331 131.6707 131.8284 131.9059 131.9818 132.1368 132.2471 132.3453 132.5304 132.7788 132.8580 133.0678 133.1336 133.2671 133.7243 134.2556 134.5024 134.7390 134.9407 135.1479 135.4158 135.4918 135.5961 135.7375 135.8843 136.0417 136.4081 136.6006 136.8975 137.0405 137.1917 137.3137 137.6637 137.7863 138.0310 138.2236 138.4820 138.9344 139.0308 139.1663 139.1963 139.3381 139.7974 139.9640 140.1976 140.4692 140.6780 140.9244 141.2751 141.3951 141.6307 141.9047 141.9817 142.1559 142.5866 142.8937 143.0911 143.2220 143.4395 143.5974 143.7126 143.8926 144.0974 144.1102 144.3167 144.3641 144.8195 144.9936 145.1307 145.5791 145.7693 146.0225 146.6346 146.8123 147.0393 147.3078 147.7850 147.8563 147.9438 148.2400 148.4595 148.6790 148.8329 149.0312 149.1872 149.2850 149.4684 149.5425 149.6945 149.9414 150.2598 150.3226 150.4520 150.5422 150.6320 150.7599 151.2056 151.3390 151.6564 151.7894 151.9861 152.1251 152.2260 152.8615 153.0600 153.2881 153.6115 153.6717 153.9365 154.0433 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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 0.411204 -0.195357 -0.283950 -0.287578 -0.265845 -0.110406 -0.099661 -0.376350 -0.409980 -0.127010 -0.123499 -0.088613 0.118395 -0.239548 -0.219702 0.320964 -0.239019 -0.265408 0.270601 -0.080676 0.091222 0.022009 -0.239195 0.290627 -0.141478 -0.196899 -0.207682 -0.105655 -0.117628 0.069350 0.091012 0.056320 0.089562 0.088985 0.093286 0.094152 0.100893 0.100840 0.093410 0.076218 0.093659 0.104942 0.110215 0.104033 0.121627 0.131868 0.116093 0.122348 0.099369 0.068297 0.087361 0.092027 0.071622 0.115106 0.125806 0.129250 0.123994 0.124471 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 13.5888 9.1954 8.2840 8.2876 6.2658 6.1104 6.0997 6.3764 6.4100 6.1270 6.1235 6.0886 5.8816 6.2395 6.2197 5.6790 6.2390 6.2654 5.7294 6.0807 5.9088 5.9780 6.2392 5.7094 6.1415 6.1969 6.2077 6.1057 6.1176 0.9307 0.9090 0.9437 0.9104 0.9110 0.9067 0.9058 0.8991 0.8992 0.9066 0.9238 0.9063 0.8951 0.8898 0.8960 0.8784 0.8681 0.8839 0.8777 0.9006 0.9317 0.9126 0.9080 0.9284 0.8849 0.8742 0.8708 0.8760 0.8755 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 0.4112 -0.1954 -0.2840 -0.2876 -0.2658 -0.1104 -0.0997 -0.3764 -0.4100 -0.1270 -0.1235 -0.0886 0.1184 -0.2395 -0.2197 0.3210 -0.2390 -0.2654 0.2706 -0.0807 0.0912 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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 -0.038129716 -1510.083981486440 -16.43325 16.18499 -0.24826 21.59890 -20.88291 0.71599 -10.15274 9.44632 -0.70642 1.03601 2.63333