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:-2.816,1.6902,-.7366;2.6943,-1.6729,1.036;.8775,.9754,3.9829;2.1638,-2.1234,-1.5849;-2.8531,-.0522,-1.4715;-3.3825,-1.1137,-.4965;-1.6642,1.6155,.7439;-4.539,2.2116,-.1808;-2.1483,2.8971,-2.0225;-2.6364,-2.4522,-.5693;-.2852,1.7261,.5913;-2.1286,1.3287,2.0319;-1.2026,-2.3141,-.1368;.6016,1.5324,1.6411;-1.2687,1.136,3.0955;.1104,1.22,2.9048;-.1702,-2.325,-1.0638;-.8837,-2.1037,1.2035;1.1463,-2.1087,-.6779;.4246,-1.9073,1.606;1.4308,-1.8976,.6596;2.2841,1.0409,3.8531;2.8905,.7366,5.2028;2.2184,-1.1417,-2.528;3.053,-1.3752,-3.6145;1.5062,.0478,-2.4365;3.1713,-.4164,-4.6061;1.6326,.9963,-3.4416;2.46,.7735,-4.5302;-3.421,-.076,-2.4059;-1.8187,-.277,-1.7553;-4.4443,-1.287,-.6865;-3.3247,-.7645,.5397;-4.9866,1.4879,.5027;-4.5236,3.1761,.3283;-5.2132,2.3017,-1.0342;-2.0306,3.9004,-1.6117;-1.1769,2.584,-2.41;-2.8211,2.9683,-2.8787;-3.1444,-3.181,.0681;-2.6828,-2.8451,-1.588;.1335,1.9763,-.3774;-3.194,1.2518,2.2182;1.6629,1.6166,1.4515;-1.6511,.9114,4.0833;-.3831,-2.4923,-2.1134;-1.669,-2.0847,1.9484;.6659,-1.741,2.6474;2.5912,2.038,3.5152;2.6343,.32,3.105;2.5713,1.4604,5.9519;2.612,-.2589,5.5472;3.9773,.7767,5.1368;3.6041,-2.3046,-3.6723;.8587,.2392,-1.5913;3.8229,-.6053,-5.4491;1.0753,1.9216,-3.365;2.5522,1.5174,-5.3096; 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 3023.3592255094 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 4.832e-06 Time for diagonalization 0.389 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.444 sec Total time needed 0.842 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:-2.816,1.6902,-.7366;2.6943,-1.6729,1.036;.8775,.9754,3.9829;2.1638,-2.1234,-1.5849;-2.8531,-.0522,-1.4715;-3.3825,-1.1137,-.4965;-1.6642,1.6155,.7439;-4.539,2.2116,-.1808;-2.1483,2.8971,-2.0225;-2.6364,-2.4522,-.5693;-.2852,1.7261,.5913;-2.1286,1.3287,2.0319;-1.2026,-2.3141,-.1368;.6016,1.5324,1.6411;-1.2687,1.136,3.0955;.1104,1.22,2.9048;-.1702,-2.325,-1.0638;-.8837,-2.1037,1.2035;1.1463,-2.1087,-.6779;.4246,-1.9073,1.606;1.4308,-1.8976,.6596;2.2841,1.0409,3.8531;2.8905,.7366,5.2028;2.2184,-1.1417,-2.528;3.053,-1.3752,-3.6145;1.5062,.0478,-2.4365;3.1713,-.4164,-4.6061;1.6326,.9963,-3.4416;2.46,.7735,-4.5302;-3.421,-.076,-2.4059;-1.8187,-.277,-1.7553;-4.4443,-1.287,-.6865;-3.3247,-.7645,.5397;-4.9866,1.4879,.5027;-4.5236,3.1761,.3283;-5.2132,2.3017,-1.0342;-2.0306,3.9004,-1.6117;-1.1769,2.584,-2.41;-2.8211,2.9683,-2.8787;-3.1444,-3.181,.0681;-2.6828,-2.8451,-1.588;.1335,1.9763,-.3774;-3.194,1.2518,2.2182;1.6629,1.6166,1.4515;-1.6511,.9114,4.0833;-.3831,-2.4923,-2.1134;-1.669,-2.0847,1.9484;.6659,-1.741,2.6474;2.5912,2.038,3.5152;2.6343,.32,3.105;2.5713,1.4604,5.9519;2.612,-.2589,5.5472;3.9773,.7767,5.1368;3.6041,-2.3046,-3.6723;.8587,.2392,-1.5913;3.8229,-.6053,-5.4491;1.0753,1.9216,-3.365;2.5522,1.5174,-5.3096; 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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131.0422 131.3029 131.5102 131.5786 131.7426 131.8507 131.9625 132.1660 132.2842 132.6060 132.7385 132.8467 133.1525 133.3033 133.6061 133.7122 133.9105 134.0938 134.2026 134.4684 134.7625 134.9420 135.1011 135.3932 135.5512 135.6632 135.9874 136.0337 136.0705 136.6280 136.9081 137.1486 137.6174 137.8160 138.0438 138.2752 138.3851 138.4794 138.6623 138.7978 138.9736 139.1683 139.2386 139.4596 139.7406 139.9565 140.0209 140.2495 140.4915 141.1357 141.1604 141.4481 141.6650 141.7884 142.4006 142.7355 143.1083 143.2612 143.3484 143.4741 143.6468 143.7545 143.8961 144.0688 144.1865 144.2498 144.6208 144.6927 145.0323 145.1648 145.3920 145.7435 146.0830 146.5831 146.8475 146.9960 147.3845 147.5187 147.7207 147.7933 148.0341 148.1027 148.2594 148.3723 148.5184 148.8080 148.9154 149.0341 149.4595 149.8105 149.9071 150.0091 150.1061 150.1814 150.2254 150.6124 150.7352 150.9671 151.1287 151.4633 151.6317 151.6524 152.1046 152.4117 152.6494 153.1152 153.3813 153.4791 153.6273 153.8129 154.1146 154.1889 154.6824 155.3790 155.5989 156.0151 156.1830 156.3473 156.4534 156.6879 156.7889 157.0909 157.2513 157.5235 157.7987 157.9597 158.1761 158.3155 158.6709 158.8093 158.9216 159.0884 159.4927 160.1703 160.6690 161.7853 161.9888 162.3032 163.2846 163.3806 164.4272 164.6522 165.0195 168.1291 169.1203 169.6618 170.1059 171.8335 173.0456 174.2064 175.4316 177.7104 179.8997 181.1926 182.2957 186.1711 186.7808 187.5790 188.5704 188.9583 189.1873 189.6791 190.3996 190.5010 191.4481 192.0730 193.0112 193.0949 195.8056 196.8165 200.2068 201.5037 203.6370 206.6413 207.1462 208.0175 212.8978 230.3598 236.3109 241.7432 248.4919 249.5883 338.6950 619.6401 620.3683 625.1036 630.1649 630.7506 632.2942 633.1759 633.6817 634.4689 635.1284 635.7162 636.1576 637.1564 637.8427 638.4616 639.2658 640.0153 640.1455 642.9035 644.4194 645.1344 646.3970 654.6398 656.3654 658.4446 1214.8788 1215.6211 1565.6831 -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 0.395612 -0.204710 -0.286649 -0.300275 -0.212563 -0.116348 -0.094703 -0.395963 -0.382208 -0.133301 -0.114358 -0.066932 0.115774 -0.219498 -0.269576 0.325331 -0.239183 -0.211035 0.226814 -0.150236 0.203816 0.031098 -0.254474 0.220955 -0.180011 -0.074864 -0.106915 -0.150055 -0.135866 0.089794 0.057231 0.087718 0.055777 0.086374 0.105119 0.096244 0.103009 0.063561 0.096229 0.094298 0.078395 0.100965 0.116088 0.109244 0.111917 0.123906 0.109131 0.128751 0.088369 0.080909 0.086025 0.083987 0.080964 0.123701 0.049373 0.123276 0.127256 0.122712 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 13.6044 9.2047 8.2866 8.3003 6.2126 6.1163 6.0947 6.3960 6.3822 6.1333 6.1144 6.0669 5.8842 6.2195 6.2696 5.6747 6.2392 6.2110 5.7732 6.1502 5.7962 5.9689 6.2545 5.7790 6.1800 6.0749 6.1069 6.1501 6.1359 0.9102 0.9428 0.9123 0.9442 0.9136 0.8949 0.9038 0.8970 0.9364 0.9038 0.9057 0.9216 0.8990 0.8839 0.8908 0.8881 0.8761 0.8909 0.8712 0.9116 0.9191 0.9140 0.9160 0.9190 0.8763 0.9506 0.8767 0.8727 0.8773 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 0.3956 -0.2047 -0.2866 -0.3003 -0.2126 -0.1163 -0.0947 -0.3960 -0.3822 -0.1333 -0.1144 -0.0669 0.1158 -0.2195 -0.2696 0.3253 -0.2392 -0.2110 0.2268 -0.1502 0.2038 0.0311 -0.2545 0.2210 -0.1800 -0.0749 -0.1069 -0.1501 -0.1359 0.0898 0.0572 0.0877 0.0558 0.0864 0.1051 0.0962 0.1030 0.0636 0.0962 0.0943 0.0784 0.1010 0.1161 0.1092 0.1119 0.1239 0.1091 0.1288 0.0884 0.0809 0.0860 0.0840 0.0810 0.1237 0.0494 0.1233 0.1273 0.1227 4.2057 1.0861 2.0978 2.1235 3.8080 3.8884 3.7227 3.9115 3.9094 3.8866 3.9675 3.8407 3.5891 3.8896 4.0725 3.7599 4.0023 3.9531 3.7371 3.8515 4.0497 3.8314 3.9846 3.8919 3.9917 3.8365 3.9695 3.9850 3.9805 1.0130 1.0224 1.0112 1.0097 1.0144 1.0100 1.0131 1.0124 1.0241 1.0155 1.0057 1.0110 0.9896 0.9894 1.0185 1.0199 1.0111 1.0139 0.9959 0.9902 0.9923 1.0058 1.0061 1.0072 1.0150 1.0526 0.9987 0.9978 1.0019 4.2057 1.0861 2.0978 2.1235 3.8080 3.8884 3.7227 3.9115 3.9094 3.8866 3.9675 3.8407 3.5891 3.8896 4.0725 3.7599 4.0023 3.9531 3.7371 3.8515 4.0497 3.8314 3.9846 3.8919 3.9917 3.8365 3.9695 3.9850 3.9805 1.0130 1.0224 1.0112 1.0097 1.0144 1.0100 1.0131 1.0124 1.0241 1.0155 1.0057 1.0110 0.9896 0.9894 1.0185 1.0199 1.0111 1.0139 0.9959 0.9902 0.9923 1.0058 1.0061 1.0072 1.0150 1.0526 0.9987 0.9978 1.0019 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 0.9432 0.9852 0.9850 0.9740 1.0580 1.1053 0.8978 0.9272 1.0080 0.9090 0.9785 0.9783 0.9280 0.9978 1.0094 1.3738 1.2776 0.9719 0.9757 0.9763 0.9796 0.9765 0.9773 0.8868 1.0113 1.0191 1.4465 0.9644 1.4893 0.9874 1.3606 1.3544 1.2748 0.9804 1.3550 0.9967 1.3954 0.9802 1.4064 0.9869 1.4380 1.3700 0.9824 0.9792 0.9759 0.9725 0.9944 0.9919 0.9918 1.3993 1.3788 1.4653 0.9688 1.4079 0.9563 1.4202 0.9773 1.4722 0.9536 0.9797 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 -0.036037964 -1510.083054327114 -18.92487 18.47281 -0.45206 14.05428 -13.82165 0.23263 0.68571 -0.73908 -0.05337 0.51120 1.29936