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:-3.769,1.4377,-.0436;1.6901,-3.6954,-1.5555;1.9468,2.7522,1.4016;1.3338,-1.0072,-1.4407;-3.8474,-.3594,-.6626;-3.9465,-1.4512,.4056;-2.0123,1.9412,.3912;-4.8645,1.6238,1.4804;-4.397,2.552,-1.4298;-2.7004,-1.6277,1.2817;-1.564,2.0286,1.7133;-1.061,2.1564,-.6045;-1.5181,-2.1818,.5354;-.2462,2.299,2.0245;.2718,2.4219,-.3186;.6906,2.4962,1.0084;-.5884,-1.3358,-.0625;-1.338,-3.555,.4056;.4776,-1.8426,-.7838;-.2605,-4.078,-.295;.6422,-3.2166,-.8821;2.9523,2.937,.4224;4.2455,3.251,1.1351;2.5546,-.7475,-.8977;2.8349,-.8948,.4542;3.5294,-.276,-1.7699;4.1016,-.5756,.923;4.7872,.041,-1.2855;5.0833,-.1099,.0627;-4.7314,-.4286,-1.306;-2.9979,-.554,-1.3254;-4.1682,-2.411,-.0717;-4.7977,-1.2424,1.0601;-5.8969,1.3527,1.2531;-4.5423,.9868,2.3064;-4.8701,2.6525,1.8436;-5.4324,2.3214,-1.6863;-4.3519,3.604,-1.1462;-3.8086,2.4367,-2.3418;-2.4274,-.675,1.7422;-2.9494,-2.3023,2.1048;-2.2598,1.8781,2.5311;-1.3478,2.097,-1.6489;.0775,2.3614,3.0556;.9666,2.5563,-1.136;-.6909,-.2624,.0243;-2.0453,-4.2349,.8648;-.1177,-5.1466,-.3856;2.6825,3.7609,-.2495;3.063,2.0334,-.1855;4.1677,4.1697,1.716;4.5307,2.4394,1.803;5.0443,3.3774,.4048;2.0776,-1.2471,1.142;3.2959,-.1715,-2.8213;4.3153,-.6915,1.9774;5.544,.4007,-1.9703;6.0679,.1343,.4376; 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 3005.2515465800 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 5.099e-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 0.478 sec Total time needed 0.870 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:-3.769,1.4377,-.0436;1.6901,-3.6954,-1.5555;1.9468,2.7522,1.4016;1.3338,-1.0072,-1.4407;-3.8474,-.3594,-.6626;-3.9465,-1.4512,.4056;-2.0123,1.9412,.3912;-4.8645,1.6238,1.4804;-4.397,2.552,-1.4298;-2.7004,-1.6277,1.2817;-1.564,2.0286,1.7133;-1.061,2.1564,-.6045;-1.5181,-2.1818,.5354;-.2462,2.299,2.0245;.2718,2.4219,-.3186;.6906,2.4962,1.0084;-.5884,-1.3358,-.0625;-1.338,-3.555,.4056;.4776,-1.8426,-.7838;-.2605,-4.078,-.295;.6422,-3.2166,-.8821;2.9523,2.937,.4224;4.2455,3.251,1.1351;2.5546,-.7475,-.8977;2.8349,-.8948,.4542;3.5294,-.276,-1.7699;4.1016,-.5756,.923;4.7872,.041,-1.2855;5.0833,-.1099,.0627;-4.7314,-.4286,-1.306;-2.9979,-.554,-1.3254;-4.1682,-2.411,-.0717;-4.7977,-1.2424,1.0601;-5.8969,1.3527,1.2531;-4.5423,.9868,2.3064;-4.8701,2.6525,1.8436;-5.4324,2.3214,-1.6863;-4.3519,3.604,-1.1462;-3.8086,2.4367,-2.3418;-2.4274,-.675,1.7422;-2.9494,-2.3023,2.1048;-2.2598,1.8781,2.5311;-1.3478,2.097,-1.6489;.0775,2.3614,3.0556;.9666,2.5563,-1.136;-.6909,-.2624,.0243;-2.0453,-4.2349,.8648;-.1177,-5.1466,-.3856;2.6825,3.7609,-.2495;3.063,2.0334,-.1855;4.1677,4.1697,1.716;4.5307,2.4394,1.803;5.0443,3.3774,.4048;2.0776,-1.2471,1.142;3.2959,-.1715,-2.8213;4.3153,-.6915,1.9774;5.544,.4007,-1.9703;6.0679,.1343,.4376; 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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131.4584 131.4740 131.6330 131.7668 131.9295 132.0522 132.1647 132.2670 132.6680 132.8806 133.0466 133.0799 133.1468 133.3478 133.9565 134.0360 134.3115 134.3349 134.5131 134.8341 134.9639 135.1148 135.3051 135.6412 135.7319 135.9533 136.3407 136.6149 136.9094 137.1840 137.2642 137.3928 137.5171 137.8168 138.1857 138.2101 138.3996 138.5774 138.8189 138.9649 139.0866 139.4025 139.5653 139.7048 139.9464 140.2581 140.4380 140.5811 140.8559 141.1585 141.4233 141.7304 141.9835 142.1035 142.3704 142.8731 143.1919 143.4480 143.5831 143.6712 143.7666 143.9427 144.1140 144.3634 144.4763 144.7774 144.8384 145.0357 145.1531 145.2489 145.9010 146.1323 146.6674 146.8796 147.0580 147.4414 147.6617 147.8218 147.8810 148.3206 148.4901 148.4954 148.7445 148.8467 148.8973 149.0641 149.1340 149.4936 149.7699 149.8512 149.9438 150.2379 150.3197 150.5526 150.6067 150.7176 150.9971 151.0534 151.4114 151.9070 152.3253 152.4400 152.8297 152.9699 153.1627 153.4376 153.8990 154.1186 154.4682 154.7312 154.8901 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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 0.442586 -0.196397 -0.282222 -0.291651 -0.266308 -0.144225 -0.090907 -0.411739 -0.419230 -0.129958 -0.101795 -0.127954 0.015286 -0.225029 -0.212096 0.308600 -0.126512 -0.112235 0.081029 -0.194908 0.295235 0.054174 -0.272239 0.221367 -0.100309 -0.183361 -0.146095 -0.098580 -0.159631 0.092569 0.086284 0.088500 0.079674 0.103673 0.085807 0.111915 0.092173 0.098305 0.088959 0.080018 0.090132 0.119848 0.103270 0.112681 0.103072 0.073306 0.112246 0.119909 0.100124 0.051286 0.096719 0.084279 0.081578 0.125848 0.119058 0.125245 0.122231 0.126398 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 13.5574 9.1964 8.2822 8.2917 6.2663 6.1442 6.0909 6.4117 6.4192 6.1300 6.1018 6.1280 5.9847 6.2250 6.2121 5.6914 6.1265 6.1122 5.9190 6.1949 5.7048 5.9458 6.2722 5.7786 6.1003 6.1834 6.1461 6.0986 6.1596 0.9074 0.9137 0.9115 0.9203 0.8963 0.9142 0.8881 0.9078 0.9017 0.9110 0.9200 0.9099 0.8802 0.8967 0.8873 0.8969 0.9267 0.8878 0.8801 0.8999 0.9487 0.9033 0.9157 0.9184 0.8742 0.8809 0.8748 0.8778 0.8736 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 0.4426 -0.1964 -0.2822 -0.2917 -0.2663 -0.1442 -0.0909 -0.4117 -0.4192 -0.1300 -0.1018 -0.1280 0.0153 -0.2250 -0.2121 0.3086 -0.1265 -0.1122 0.0810 -0.1949 0.2952 0.0542 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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 -0.035596700 -1510.085140311579 -16.51736 16.39578 -0.12157 19.10132 -18.95459 0.14673 7.93194 -7.67735 0.25458 0.31800 0.80829