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:-3.9902,1.0883,.8105;2.0081,-1.9322,1.2356;1.9095,2.4014,.7883;1.613,-.2757,-.9262;-4.1195,-.6825,.1601;-3.6431,-.8101,-1.2938;-2.1654,1.5209,.8271;-4.687,1.1876,2.5592;-4.9222,2.2694,-.3239;-2.855,-2.0939,-1.5793;-1.5942,2.454,-.0427;-1.2979,.8747,1.7049;-1.5387,-2.1128,-.851;-.2398,2.7297,-.0343;.0633,1.1386,1.7372;.6058,2.0747,.8598;-.5174,-1.2524,-1.2472;-1.3211,-2.9291,.2512;.68,-1.1924,-.5599;-.1239,-2.881,.9553;.8596,-2.0075,.5516;2.8345,1.8211,1.6879;2.8142,2.4773,3.0556;2.8375,-.6626,-1.3821;3.1566,-1.9664,-1.7336;3.7774,.3531,-1.516;4.4332,-2.2478,-2.2014;5.0435,.0551,-1.9876;5.3829,-1.2475,-2.3284;-3.495,-1.2954,.8195;-5.1339,-1.0769,.2657;-3.0056,.0356,-1.5742;-4.5033,-.7615,-1.9655;-4.5999,2.1983,2.9602;-5.7418,.9096,2.5902;-4.1567,.5224,3.2429;-4.8151,3.3063,-.0016;-4.5757,2.2094,-1.3571;-5.9891,2.0404,-.3295;-3.4518,-2.9647,-1.2965;-2.6789,-2.1757,-2.6555;-2.2197,2.9877,-.7492;-1.6795,.1304,2.3959;.1811,3.4536,-.7203;.6803,.6015,2.4444;-.6522,-.5915,-2.0951;-2.096,-3.6133,.5738;.0423,-3.51,1.8198;3.8105,1.9681,1.2242;2.6882,.7392,1.7586;3.0174,3.5449,2.9759;1.8581,2.3556,3.5641;3.5856,2.0353,3.6872;2.4256,-2.7607,-1.6575;3.5001,1.3661,-1.2548;4.681,-3.2664,-2.4702;5.7712,.8496,-2.0894;6.3748,-1.4775,-2.6927; 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 3040.5819548722 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 5.089e-06 Time for diagonalization 0.387 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:-3.9902,1.0884,.8105;2.0081,-1.9322,1.2356;1.9095,2.4014,.7883;1.613,-.2757,-.9262;-4.1195,-.6825,.1601;-3.6431,-.8101,-1.2938;-2.1654,1.5209,.8271;-4.687,1.1876,2.5592;-4.9222,2.2694,-.3239;-2.855,-2.0939,-1.5792;-1.5942,2.454,-.0426;-1.2979,.8747,1.7049;-1.5387,-2.1128,-.851;-.2398,2.7297,-.0343;.0633,1.1386,1.7372;.6058,2.0747,.8598;-.5174,-1.2524,-1.2472;-1.3211,-2.9291,.2512;.68,-1.1924,-.5599;-.1239,-2.881,.9553;.8596,-2.0075,.5516;2.8345,1.8211,1.6879;2.8142,2.4773,3.0556;2.8375,-.6626,-1.3821;3.1566,-1.9664,-1.7336;3.7774,.3531,-1.516;4.4332,-2.2478,-2.2014;5.0435,.0551,-1.9876;5.3829,-1.2475,-2.3284;-3.495,-1.2954,.8195;-5.1339,-1.0769,.2657;-3.0056,.0356,-1.5742;-4.5033,-.7615,-1.9655;-4.5999,2.1983,2.9602;-5.7418,.9096,2.5902;-4.1567,.5224,3.2429;-4.8151,3.3063,-.0016;-4.5757,2.2094,-1.3571;-5.9891,2.0404,-.3295;-3.4518,-2.9647,-1.2965;-2.6789,-2.1757,-2.6555;-2.2197,2.9877,-.7492;-1.6795,.1304,2.3959;.1811,3.4536,-.7203;.6803,.6015,2.4444;-.6522,-.5915,-2.0951;-2.096,-3.6133,.5738;.0423,-3.51,1.8198;3.8105,1.9681,1.2242;2.6882,.7392,1.7586;3.0174,3.5449,2.9759;1.8581,2.3556,3.5641;3.5856,2.0353,3.6872;2.4256,-2.7607,-1.6575;3.5001,1.3661,-1.2548;4.681,-3.2664,-2.4702;5.7712,.8496,-2.0894;6.3748,-1.4775,-2.6927; 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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131.2263 131.3785 131.4895 131.5381 131.8116 131.8433 132.0136 132.1452 132.3000 132.4159 132.8387 132.9085 132.9707 133.0373 133.3743 133.4245 133.7848 134.1080 134.3399 134.8527 134.9768 135.2374 135.3874 135.4501 135.6861 135.8678 136.1903 136.3396 136.5507 136.7951 136.8714 137.0993 137.1360 137.7581 138.0332 138.3013 138.3613 138.7244 138.8531 138.9452 139.1592 139.3930 139.5314 139.5591 139.7440 140.0702 140.3543 140.4447 140.9307 141.2355 141.2703 141.3787 141.7903 141.8826 142.2126 142.5882 142.8503 143.0302 143.2501 143.4540 143.6831 143.8072 143.9333 143.9947 144.0849 144.3074 144.4632 144.5572 144.7104 144.8765 145.2351 145.7589 145.8230 146.3536 146.6126 146.8492 147.3277 147.6864 147.8152 147.9991 148.1946 148.3517 148.4258 148.7670 148.8777 148.9802 149.0139 149.1063 149.4678 149.5238 149.7176 149.8512 149.9723 150.2833 150.5399 150.6261 150.9223 150.9993 151.3236 151.5331 151.5876 151.6898 151.9019 152.3490 152.8352 153.1344 153.2283 153.4022 153.5071 153.6481 154.0257 154.3760 154.5319 155.4302 155.5391 155.6445 156.2035 156.3556 156.4615 156.7460 156.9157 157.0429 157.1508 157.1955 157.5969 157.6523 157.9169 158.1555 158.5139 158.8389 159.0841 159.2432 159.5831 160.1848 160.6704 161.4284 161.6105 161.9373 163.0585 163.3332 164.5204 164.8751 165.5359 168.4161 168.5043 170.1055 171.1458 171.8129 172.0160 174.7498 175.4798 177.9843 181.0074 181.6597 183.6436 186.8645 187.4299 187.8723 188.8032 189.0016 189.5288 189.8579 191.1506 191.2133 192.0537 192.6019 193.0365 194.4895 195.9039 196.5153 200.2029 202.7463 203.2453 206.5384 208.4711 209.0150 212.7750 230.6156 236.4760 241.7782 248.8869 249.4549 339.1180 620.2378 620.5017 626.1168 630.4627 631.0163 632.5771 633.2019 633.5737 634.5986 635.3342 635.5319 635.7650 637.3157 637.3492 637.8165 638.6136 640.2694 640.5116 642.6576 643.3591 645.7805 646.2947 654.7415 656.1595 658.5152 1214.5080 1219.4454 1568.3475 -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 0.423710 -0.207456 -0.307096 -0.282342 -0.251391 -0.102166 -0.073346 -0.397040 -0.406667 -0.135283 -0.090190 -0.187399 0.097985 -0.220255 -0.181252 0.319959 -0.201800 -0.169311 0.146148 -0.136937 0.215628 0.033833 -0.251636 0.299732 -0.171816 -0.262736 -0.127841 -0.087021 -0.152811 0.064312 0.087740 0.054895 0.090041 0.098030 0.090949 0.086495 0.103456 0.090581 0.098060 0.078014 0.094254 0.112174 0.093721 0.107536 0.113023 0.107745 0.117248 0.121418 0.090286 0.075487 0.088418 0.086393 0.084701 0.122652 0.143427 0.122091 0.122195 0.121457 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 13.5763 9.2075 8.3071 8.2823 6.2514 6.1022 6.0733 6.3970 6.4067 6.1353 6.0902 6.1874 5.9020 6.2203 6.1813 5.6800 6.2018 6.1693 5.8539 6.1369 5.7844 5.9662 6.2516 5.7003 6.1718 6.2627 6.1278 6.0870 6.1528 0.9357 0.9123 0.9451 0.9100 0.9020 0.9091 0.9135 0.8965 0.9094 0.9019 0.9220 0.9057 0.8878 0.9063 0.8925 0.8870 0.8923 0.8828 0.8786 0.9097 0.9245 0.9116 0.9136 0.9153 0.8773 0.8566 0.8779 0.8778 0.8785 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 0.4237 -0.2075 -0.3071 -0.2823 -0.2514 -0.1022 -0.0733 -0.3970 -0.4067 -0.1353 -0.0902 -0.1874 0.0980 -0.2203 -0.1813 0.3200 -0.2018 -0.1693 0.1461 -0.1369 0.2156 0.0338 -0.2516 0.2997 -0.1718 -0.2627 -0.1278 -0.0870 -0.1528 0.0643 0.0877 0.0549 0.0900 0.0980 0.0909 0.0865 0.1035 0.0906 0.0981 0.0780 0.0943 0.1122 0.0937 0.1075 0.1130 0.1077 0.1172 0.1214 0.0903 0.0755 0.0884 0.0864 0.0847 0.1227 0.1434 0.1221 0.1222 0.1215 4.2006 1.0749 2.0743 2.0622 3.8251 3.8589 3.7362 3.9022 3.9122 3.8978 3.8816 3.9993 3.5995 4.0819 3.8640 3.7365 4.0118 3.9289 3.6670 3.9618 3.9558 3.8671 3.9589 3.8156 3.9626 3.9939 3.9795 3.9510 3.9782 1.0244 1.0144 1.0110 1.0087 1.0115 1.0134 1.0149 1.0095 1.0109 1.0139 1.0092 1.0063 0.9944 1.0037 1.0194 1.0093 1.0236 1.0081 1.0075 0.9923 1.0031 1.0062 1.0057 1.0094 1.0128 1.0169 1.0010 1.0017 1.0011 4.2006 1.0749 2.0743 2.0622 3.8251 3.8589 3.7362 3.9022 3.9122 3.8978 3.8816 3.9993 3.5995 4.0819 3.8640 3.7365 4.0118 3.9289 3.6670 3.9618 3.9558 3.8671 3.9589 3.8156 3.9626 3.9939 3.9795 3.9510 3.9782 1.0244 1.0144 1.0110 1.0087 1.0115 1.0134 1.0149 1.0095 1.0109 1.0139 1.0092 1.0063 0.9944 1.0037 1.0194 1.0093 1.0236 1.0081 1.0075 0.9923 1.0031 1.0062 1.0057 1.0094 1.0128 1.0169 1.0010 1.0017 1.0011 -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 0.9425 1.0107 0.9731 0.9790 1.0051 1.0532 0.9053 0.8825 1.0256 0.9082 0.9835 0.9797 0.9240 1.0099 0.9958 1.2970 1.3756 0.9748 0.9765 0.9750 0.9772 0.9715 0.9748 0.8993 1.0153 1.0138 1.5022 0.9805 1.4285 0.9721 1.3538 1.3573 1.3813 0.9873 1.2645 0.9991 1.4321 0.9829 1.4205 0.9870 1.2942 1.4772 0.9803 0.9656 0.9792 0.9848 0.9925 0.9911 0.9904 1.3763 1.3781 1.4395 0.9561 1.4698 0.9505 1.4549 0.9728 1.4184 0.9756 0.9802 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 -0.036165521 -1510.082352263012 -20.74899 20.46722 -0.28177 9.16266 -9.67592 -0.51326 4.56057 -4.46207 0.09850 0.59374 1.50918