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:-3.6232,1.8183,.1163;1.7215,-4.9516,-1.771;1.8449,3.4894,2.0638;2.2145,-2.7525,-.27;-3.7849,.0078,.6594;-2.7236,-.8815,.0148;-1.9277,2.4187,.6542;-4.9709,2.8489,.9351;-3.7684,1.9378,-1.7602;-2.5716,-2.2598,.6636;-1.7338,3.1415,1.8361;-.7812,2.0813,-.0636;-1.4333,-3.0282,.0509;-.4748,3.4953,2.281;.496,2.4115,.3678;.6561,3.1234,1.5531;-.1309,-2.5561,.1901;-1.6389,-4.1789,-.7009;.9342,-3.1951,-.4212;-.5793,-4.8397,-1.3061;.6988,-4.3379,-1.1738;3.0241,3.0934,1.3936;4.2057,3.5801,2.1995;2.5708,-1.5439,-.7853;3.7532,-.9966,-.2998;1.8403,-.8757,-1.7607;4.2064,.2127,-.7984;2.3071,.3377,-2.2476;3.4864,.8907,-1.7733;-3.678,-.0199,1.7498;-4.7888,-.3729,.4455;-1.7515,-.3835,.0636;-2.9376,-1.0107,-1.0503;-4.9529,2.7606,2.0225;-4.8726,3.9072,.6893;-5.9603,2.528,.6055;-3.6569,2.9691,-2.0977;-3.0071,1.3464,-2.2715;-4.7389,1.58,-2.1082;-2.397,-2.1295,1.7358;-3.5023,-2.8251,.5705;-2.5871,3.4406,2.4341;-.8648,1.5342,-.9964;-.3497,4.0561,3.1985;1.3441,2.0987,-.2267;.0659,-1.6665,.7788;-2.6416,-4.5701,-.8185;-.7414,-5.7359,-1.89;3.0522,3.5171,.3822;3.0579,2.003,1.2854;4.205,4.6658,2.2905;4.2036,3.1519,3.2013;5.1334,3.2843,1.7099;4.3125,-1.5293,.4579;.9215,-1.2932,-2.1506;5.1323,.6273,-.4211;1.7391,.8496,-3.0137;3.8451,1.8333,-2.1642; 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 2888.4072607281 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 5.711e-06 Time for diagonalization 0.388 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.418 sec Total time needed 0.814 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:-3.6232,1.8183,.1163;1.7215,-4.9516,-1.771;1.8449,3.4894,2.0638;2.2145,-2.7525,-.27;-3.7849,.0078,.6594;-2.7236,-.8815,.0148;-1.9277,2.4187,.6542;-4.9709,2.8489,.9351;-3.7684,1.9378,-1.7602;-2.5716,-2.2598,.6636;-1.7338,3.1415,1.8361;-.7812,2.0813,-.0636;-1.4333,-3.0282,.0509;-.4748,3.4953,2.281;.496,2.4115,.3678;.6561,3.1234,1.5531;-.1309,-2.5561,.1901;-1.6389,-4.1789,-.7009;.9342,-3.1951,-.4212;-.5793,-4.8397,-1.3061;.6988,-4.3379,-1.1738;3.0241,3.0934,1.3936;4.2057,3.5801,2.1995;2.5708,-1.5439,-.7853;3.7532,-.9966,-.2998;1.8403,-.8757,-1.7607;4.2064,.2127,-.7984;2.3071,.3377,-2.2476;3.4864,.8907,-1.7733;-3.678,-.0199,1.7498;-4.7888,-.3729,.4455;-1.7515,-.3835,.0636;-2.9376,-1.0107,-1.0503;-4.9529,2.7606,2.0225;-4.8726,3.9072,.6893;-5.9603,2.528,.6055;-3.6569,2.9691,-2.0977;-3.0071,1.3464,-2.2715;-4.7389,1.58,-2.1082;-2.397,-2.1295,1.7358;-3.5023,-2.8251,.5705;-2.5871,3.4406,2.4341;-.8648,1.5342,-.9964;-.3497,4.0561,3.1985;1.3441,2.0987,-.2267;.0659,-1.6665,.7788;-2.6416,-4.5701,-.8185;-.7414,-5.7359,-1.89;3.0522,3.5171,.3822;3.0579,2.003,1.2854;4.205,4.6658,2.2905;4.2036,3.1519,3.2013;5.1334,3.2843,1.7099;4.3125,-1.5293,.4579;.9215,-1.2932,-2.1506;5.1323,.6273,-.4211;1.7391,.8496,-3.0137;3.8451,1.8333,-2.1642; 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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131.2584 131.3240 131.4509 131.6429 131.7704 131.8949 131.9776 132.0794 132.3259 132.4682 132.7297 132.8888 132.9682 133.1487 133.3328 133.4975 133.8915 134.0264 134.3103 134.3526 134.9572 135.1819 135.3346 135.6455 135.8472 136.0252 136.0941 136.1255 136.2294 136.7387 137.0763 137.5006 137.5975 137.7936 138.1842 138.2424 138.3866 138.4366 138.6263 139.0149 139.1990 139.5393 139.5946 139.7992 139.9929 140.2406 140.4712 140.7753 140.8227 141.1239 141.5320 141.6899 141.7878 142.1539 142.3556 142.8157 142.9941 143.1925 143.4330 143.5964 143.6901 143.8095 144.0186 144.1944 144.2652 144.4502 144.6256 144.8283 144.9027 145.1867 145.6923 146.0789 146.1329 146.7083 146.8600 147.0929 147.2654 147.5056 147.8642 147.9822 148.1729 148.3117 148.3761 148.5468 148.9000 149.2446 149.2704 149.4730 149.5927 149.6752 149.8772 150.0893 150.1211 150.2883 150.3870 150.4232 150.4618 150.6420 151.0479 151.2464 151.5864 151.7853 151.9629 152.4716 152.7901 153.4859 153.6363 153.9041 154.1724 154.3425 154.8458 154.9106 155.3343 155.4859 156.0745 156.2213 156.2836 156.4614 156.5694 156.7456 156.8823 157.0482 157.2296 157.5260 157.5530 157.9304 158.0808 158.2507 158.3042 158.8605 159.1864 159.5278 159.9645 160.5943 161.6189 161.7364 162.1607 162.3877 163.3583 164.1150 164.6854 164.7568 168.1690 169.0536 169.8245 169.9819 171.8821 172.8609 174.1605 175.1211 177.4719 179.8622 180.9993 182.1075 185.8711 186.7855 186.8188 188.0027 188.7402 189.0808 189.6214 190.3533 190.4020 191.2342 192.1095 192.9539 193.0606 195.7657 196.5704 200.1933 201.3325 203.6619 206.3285 206.9017 208.0497 212.9915 230.0795 236.1739 241.4602 248.1522 249.2073 338.5993 618.1865 620.6617 622.6730 629.6726 630.0205 632.3974 632.7264 632.9462 634.3730 634.5952 635.1472 635.8086 636.4801 637.1971 638.0021 638.3169 639.8551 640.7023 642.0130 643.8770 644.8589 646.6572 654.3696 655.5886 658.3889 1214.2161 1215.5204 1563.5138 -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 0.445313 -0.191947 -0.284064 -0.295394 -0.233020 -0.084243 -0.092237 -0.430855 -0.385529 -0.105613 -0.068335 -0.187363 0.033772 -0.233081 -0.148277 0.286225 -0.187072 -0.141740 0.135333 -0.159320 0.211173 0.061867 -0.256811 0.265082 -0.162804 -0.139701 -0.158296 -0.168304 -0.129924 0.070162 0.077644 0.035226 0.085232 0.088076 0.103700 0.094854 0.104625 0.084374 0.096314 0.088556 0.069122 0.106504 0.112981 0.111990 0.076675 0.127548 0.110211 0.122016 0.075906 0.074119 0.087594 0.086460 0.074365 0.126195 0.125549 0.127692 0.131777 0.129699 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 13.5547 9.1919 8.2841 8.2954 6.2330 6.0842 6.0922 6.4309 6.3855 6.1056 6.0683 6.1874 5.9662 6.2331 6.1483 5.7138 6.1871 6.1417 5.8647 6.1593 5.7888 5.9381 6.2568 5.7349 6.1628 6.1397 6.1583 6.1683 6.1299 0.9298 0.9224 0.9648 0.9148 0.9119 0.8963 0.9051 0.8954 0.9156 0.9037 0.9114 0.9309 0.8935 0.8870 0.8880 0.9233 0.8725 0.8898 0.8780 0.9241 0.9259 0.9124 0.9135 0.9256 0.8738 0.8745 0.8723 0.8682 0.8703 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 0.4453 -0.1919 -0.2841 -0.2954 -0.2330 -0.0842 -0.0922 -0.4309 -0.3855 -0.1056 -0.0683 -0.1874 0.0338 -0.2331 -0.1483 0.2862 -0.1871 -0.1417 0.1353 -0.1593 0.2112 0.0619 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0.9860 0.9908 1.0064 1.0061 1.0077 1.0130 1.0106 0.9980 1.0004 1.0003 -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 0.9417 1.0021 0.9824 0.9626 1.1028 1.1178 0.9135 0.9387 1.0066 0.9164 0.9850 0.9839 0.9259 1.0044 0.9944 1.3320 1.3830 0.9763 0.9772 0.9749 0.9728 0.9753 0.9742 0.8791 1.0148 1.0146 1.5043 0.9746 1.4562 0.9486 1.3631 1.3885 1.3825 0.9803 1.3275 0.9569 1.4030 0.9605 1.4186 0.9693 1.3931 1.4363 0.9791 0.9763 0.9715 0.9695 0.9955 0.9939 0.9909 1.3923 1.3495 1.4521 0.9757 1.4001 0.9683 1.3611 0.9959 1.3973 0.9910 0.9990 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 -0.031271997 -1510.081194461445 -16.68360 16.32753 -0.35607 27.31601 -27.00399 0.31201 5.84806 -5.95696 -0.10891 0.48580 1.23479