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:-4.0654,.9743,.6421;2.0528,-2.0363,1.427;1.7639,2.459,1.2177;1.637,-.2347,-.5862;-4.0811,-.8215,.0509;-3.5236,-.9731,-1.3704;-2.2611,1.4544,.8266;-4.9473,1.1114,2.3029;-4.9031,2.0862,-.6277;-2.6953,-2.245,-1.5793;-1.4449,.7641,1.7202;-1.656,2.4725,.0843;-1.4194,-2.2276,-.7816;-.1008,1.063,1.8854;-.3171,2.7856,.226;.475,2.0842,1.1339;-.4319,-1.2899,-1.0753;-1.2026,-3.0999,.2775;.7327,-1.219,-.3362;-.0333,-3.047,1.0271;.9228,-2.1074,.7143;2.6067,1.8114,2.1501;3.9625,2.4762,2.1004;2.801,-.5134,-1.2358;3.6654,.5626,-1.405;3.1328,-1.7673,-1.7287;4.8681,.375,-2.0614;4.3459,-1.9374,-2.382;5.2191,-.8763,-2.5513;-3.4673,-1.3872,.7608;-5.0815,-1.258,.1165;-2.8932,-.1179,-1.6374;-4.3467,-.961,-2.0886;-4.9389,2.1385,2.6704;-5.989,.7936,2.2338;-4.4685,.4935,3.0645;-4.4392,2.008,-1.6123;-5.9546,1.8185,-.744;-4.8691,3.1358,-.3311;-3.2902,-3.1214,-1.3097;-2.4575,-2.3493,-2.6419;-1.8534,-.0483,2.3123;-2.2403,3.0432,-.6287;.481,.4855,2.5903;.1313,3.5763,-.3621;-.57,-.5763,-1.8789;-1.9553,-3.8371,.5275;.1337,-3.7271,1.8518;2.6941,.7457,1.9125;2.188,1.8913,3.1607;3.8939,3.5353,2.3473;4.6294,2.0046,2.8218;4.4188,2.3794,1.1156;3.3784,1.5344,-1.0239;2.4593,-2.607,-1.6194;5.5368,1.2156,-2.1921;4.6039,-2.9171,-2.7622;6.1616,-1.0198,-3.0614; 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 3029.6505769595 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 5.348e-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 0.385 sec Total time needed 0.779 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:-4.0654,.9743,.6421;2.0528,-2.0363,1.427;1.7639,2.459,1.2177;1.637,-.2347,-.5862;-4.0811,-.8215,.0509;-3.5236,-.9731,-1.3704;-2.2611,1.4544,.8266;-4.9473,1.1114,2.3029;-4.9031,2.0862,-.6277;-2.6953,-2.245,-1.5793;-1.4449,.7641,1.7202;-1.656,2.4725,.0843;-1.4194,-2.2276,-.7816;-.1008,1.063,1.8854;-.3171,2.7856,.226;.475,2.0842,1.1339;-.4319,-1.2899,-1.0753;-1.2026,-3.0999,.2775;.7327,-1.219,-.3362;-.0333,-3.047,1.0271;.9229,-2.1074,.7143;2.6067,1.8114,2.1501;3.9625,2.4762,2.1004;2.801,-.5134,-1.2358;3.6654,.5626,-1.405;3.1328,-1.7673,-1.7287;4.8681,.375,-2.0614;4.3459,-1.9375,-2.382;5.2191,-.8763,-2.5513;-3.4673,-1.3872,.7608;-5.0815,-1.258,.1165;-2.8932,-.1179,-1.6374;-4.3467,-.961,-2.0886;-4.9389,2.1385,2.6704;-5.989,.7936,2.2338;-4.4685,.4935,3.0645;-4.4392,2.008,-1.6123;-5.9546,1.8185,-.744;-4.8691,3.1358,-.3311;-3.2902,-3.1214,-1.3097;-2.4575,-2.3493,-2.6419;-1.8534,-.0483,2.3123;-2.2403,3.0432,-.6287;.481,.4855,2.5903;.1313,3.5763,-.3621;-.57,-.5763,-1.8789;-1.9553,-3.8371,.5275;.1337,-3.7271,1.8518;2.6941,.7457,1.9125;2.188,1.8913,3.1607;3.8939,3.5353,2.3473;4.6294,2.0046,2.8218;4.4188,2.3794,1.1156;3.3784,1.5344,-1.0239;2.4593,-2.607,-1.6194;5.5368,1.2156,-2.1921;4.6039,-2.9171,-2.7622;6.1616,-1.0198,-3.0614; 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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131.2562 131.3021 131.5133 131.5978 131.6362 131.8326 132.0074 132.1618 132.2782 132.4338 132.7851 133.0273 133.0946 133.1637 133.5594 133.7190 134.0907 134.3558 134.4110 134.6804 135.0052 135.1588 135.4048 135.4921 135.7226 135.9940 136.2356 136.4421 136.4930 136.7501 136.8314 137.0979 137.2388 137.7857 138.2464 138.3893 138.5105 138.8353 138.9079 138.9312 139.0551 139.3480 139.5471 139.6331 139.6634 140.0359 140.2263 140.3560 140.9481 141.1035 141.2427 141.5637 141.5899 141.9049 142.1265 142.5676 142.9160 142.9685 143.2798 143.4172 143.6020 143.7650 143.9018 144.0504 144.2648 144.4814 144.5597 144.7553 144.8919 145.0014 145.4800 145.8305 145.8719 146.4214 146.6411 146.9297 147.1195 147.3912 147.6853 148.1003 148.2862 148.3867 148.4365 148.5767 148.8565 149.0264 149.0676 149.2054 149.3454 149.4788 149.6381 149.8686 150.0287 150.1564 150.3680 150.5434 150.7483 150.9423 151.0024 151.4302 151.5543 151.7087 152.1788 152.3765 152.6037 153.2894 153.3937 153.5681 153.7226 153.9353 154.1349 154.2782 154.5406 155.3199 155.5088 155.6243 156.1326 156.3112 156.4909 156.7133 156.9914 157.0532 157.1850 157.2969 157.6673 157.8433 158.0259 158.1874 158.6372 158.7074 158.7840 159.1491 159.6112 159.7295 160.7894 161.5096 162.0581 162.3576 163.0014 163.3620 164.7299 164.9165 165.7756 167.0485 169.4164 169.9051 170.7860 172.0040 172.3773 174.4580 175.9863 178.9125 180.2734 181.2507 183.1003 186.6276 187.3855 187.7461 188.6297 189.0370 189.5583 189.7569 190.8821 191.3542 192.3547 192.7064 192.9782 193.6161 196.1454 196.4794 200.1164 202.8247 203.9633 206.5020 208.3130 208.6917 212.7729 230.4231 236.3400 241.6365 248.6225 249.4567 339.0872 620.0486 621.0778 626.0511 630.4949 630.9132 632.8041 633.3773 633.6784 634.5569 635.3271 635.4258 635.9399 637.3122 637.3321 637.5501 638.6475 640.3458 640.6577 642.4137 643.2293 645.9119 646.7272 654.8480 656.1206 658.6494 1215.5821 1219.7741 1567.4754 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 0.415829 -0.205628 -0.294328 -0.280281 -0.250572 -0.105187 -0.095539 -0.389164 -0.408688 -0.132470 -0.149777 -0.071937 0.062157 -0.221098 -0.227019 0.339514 -0.152971 -0.145334 0.108628 -0.140660 0.214594 0.005676 -0.245923 0.303909 -0.261650 -0.175977 -0.078844 -0.124757 -0.156914 0.063259 0.088380 0.055570 0.091811 0.096688 0.090390 0.088598 0.093331 0.098861 0.100875 0.076487 0.096358 0.095407 0.111198 0.109963 0.108237 0.106800 0.114446 0.121748 0.091413 0.095364 0.088156 0.081056 0.075864 0.137825 0.119511 0.122421 0.122679 0.121713 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 13.5842 9.2056 8.2943 8.2803 6.2506 6.1052 6.0955 6.3892 6.4087 6.1325 6.1498 6.0719 5.9378 6.2211 6.2270 5.6605 6.1530 6.1453 5.8914 6.1407 5.7854 5.9943 6.2459 5.6961 6.2617 6.1760 6.0788 6.1248 6.1569 0.9367 0.9116 0.9444 0.9082 0.9033 0.9096 0.9114 0.9067 0.9011 0.8991 0.9235 0.9036 0.9046 0.8888 0.8900 0.8918 0.8932 0.8856 0.8783 0.9086 0.9046 0.9118 0.9189 0.9241 0.8622 0.8805 0.8776 0.8773 0.8783 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 0.4158 -0.2056 -0.2943 -0.2803 -0.2506 -0.1052 -0.0955 -0.3892 -0.4087 -0.1325 -0.1498 -0.0719 0.0622 -0.2211 -0.2270 0.3395 -0.1530 -0.1453 0.1086 -0.1407 0.2146 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1.0075 0.9887 0.9920 1.0059 1.0084 1.0096 1.0202 1.0157 1.0016 1.0007 1.0013 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9387 1.0164 0.9768 0.9767 1.0251 1.0796 0.8960 0.8733 1.0272 0.9079 0.9859 0.9798 0.9225 1.0121 0.9948 1.3644 1.2976 0.9755 0.9754 0.9730 0.9713 0.9746 0.9779 0.9084 1.0134 1.0105 1.4298 0.9753 1.4992 0.9797 1.3489 1.3734 1.2861 0.9917 1.3716 0.9861 1.4263 0.9807 1.4168 0.9842 1.3191 1.4737 0.9805 0.9781 0.9742 0.9752 0.9951 0.9926 0.9903 1.3785 1.3771 1.4656 0.9541 1.4383 0.9587 1.4140 0.9749 1.4559 0.9729 0.9804 0 4 0 6 0 7 0 8 1 20 2 15 2 21 3 18 3 23 4 5 4 29 4 30 5 9 5 31 5 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 -0.035713570 -1510.084199494434 -18.96489 18.67037 -0.29452 8.68250 -9.25802 -0.57552 0.27185 -0.32567 -0.05382 0.64874 1.64896