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:-3.5361,1.7513,.4657;1.6996,-4.9128,.7381;1.7777,2.6343,-2.2632;2.3089,-2.3228,.3898;-4.2165,.0438,-.0001;-3.2327,-1.1076,.2424;-1.8678,2.0591,-.3347;-3.3272,1.8118,2.3394;-4.7626,3.0699,-.0895;-2.329,-1.3935,-.9612;-1.7655,2.5345,-1.6476;-.6726,1.7827,.324;-1.2345,-2.355,-.5964;-.5465,2.7178,-2.2671;.5687,1.9525,-.2782;.6367,2.426,-1.5855;.0408,-1.8832,-.3097;-1.4872,-3.7164,-.4581;1.0365,-2.7388,.1393;-.4986,-4.5837,-.0223;.7509,-4.0879,.2905;3.0062,2.3046,-1.6477;4.1173,2.6157,-2.6224;2.5285,-1.1973,1.1213;1.673,-.7624,2.1273;3.6971,-.4976,.8476;1.9902,.3821,2.8431;4.0043,.6406,1.5764;3.1493,1.0941,2.5706;-5.1227,-.1069,.5962;-4.5531,.0371,-1.042;-3.7728,-2.025,.4941;-2.6012,-.9017,1.1133;-2.8735,2.7516,2.6573;-4.2904,1.7244,2.8449;-2.6973,1.003,2.7138;-4.9158,3.0582,-1.1698;-5.7394,2.9173,.3726;-4.4234,4.0707,.1808;-2.936,-1.7966,-1.7769;-1.8945,-.4621,-1.3288;-2.6624,2.7719,-2.209;-.6836,1.4158,1.3442;-.4904,3.0884,-3.2826;1.4596,1.7153,.2889;.2581,-.8278,-.4311;-2.4699,-4.1078,-.6903;-.6921,-5.6422,.0891;3.0232,1.244,-1.372;3.1395,2.8775,-.7222;4.0125,2.0378,-3.54;4.1323,3.6735,-2.883;5.0797,2.366,-2.1759;.7687,-1.3102,2.3571;4.3607,-.8562,.0714;1.3222,.7155,3.6265;4.9184,1.1783,1.3598;3.388,1.9858,3.1338; 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 2968.4689058160 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 4.835e-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 0.395 sec Total time needed 0.788 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:-3.5361,1.7513,.4657;1.6996,-4.9128,.7381;1.7777,2.6343,-2.2632;2.3089,-2.3228,.3898;-4.2165,.0438,-.0001;-3.2327,-1.1076,.2424;-1.8678,2.0591,-.3347;-3.3272,1.8118,2.3394;-4.7626,3.0699,-.0895;-2.329,-1.3935,-.9612;-1.7655,2.5345,-1.6476;-.6726,1.7827,.324;-1.2345,-2.355,-.5964;-.5465,2.7178,-2.2671;.5687,1.9525,-.2782;.6367,2.426,-1.5855;.0408,-1.8832,-.3097;-1.4872,-3.7164,-.4581;1.0365,-2.7388,.1393;-.4986,-4.5837,-.0223;.7509,-4.0879,.2905;3.0062,2.3046,-1.6477;4.1173,2.6157,-2.6224;2.5285,-1.1973,1.1213;1.673,-.7624,2.1273;3.6971,-.4976,.8476;1.9902,.3821,2.8431;4.0043,.6406,1.5764;3.1493,1.0941,2.5706;-5.1227,-.1069,.5962;-4.5531,.0371,-1.042;-3.7728,-2.025,.4941;-2.6012,-.9017,1.1133;-2.8735,2.7516,2.6573;-4.2904,1.7244,2.8449;-2.6973,1.003,2.7138;-4.9158,3.0582,-1.1698;-5.7394,2.9173,.3726;-4.4234,4.0707,.1808;-2.936,-1.7966,-1.7769;-1.8945,-.4621,-1.3288;-2.6624,2.7719,-2.2089;-.6836,1.4158,1.3442;-.4904,3.0884,-3.2826;1.4596,1.7153,.2889;.2581,-.8278,-.4311;-2.47,-4.1078,-.6903;-.6921,-5.6422,.0891;3.0232,1.244,-1.372;3.1395,2.8775,-.7222;4.0125,2.0378,-3.54;4.1323,3.6735,-2.883;5.0797,2.366,-2.1759;.7687,-1.3102,2.3571;4.3607,-.8562,.0714;1.3222,.7155,3.6265;4.9184,1.1783,1.3598;3.388,1.9858,3.1338; 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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131.2848 131.5110 131.6117 131.7036 131.8758 131.9643 132.1298 132.1619 132.3157 132.5762 132.7128 132.9307 133.0522 133.2923 133.7961 133.8724 134.0256 134.3325 134.3638 134.7463 135.1491 135.2820 135.4431 135.6463 135.8264 136.0316 136.1948 136.2231 136.3255 136.7225 137.1373 137.2841 137.7187 137.9948 138.0552 138.3531 138.4543 138.6903 138.7100 138.8623 139.1100 139.2490 139.4083 139.6606 139.8138 140.0066 140.3366 140.8781 141.2405 141.3260 141.4279 141.8914 141.9475 142.0494 142.1346 142.9042 143.1741 143.3900 143.4791 143.4978 143.6755 143.8158 144.0528 144.1697 144.3285 144.4059 144.5649 144.7816 144.9616 144.9921 145.2856 146.1654 146.3944 146.8068 147.1013 147.2376 147.5414 147.6883 147.7788 147.9116 148.1224 148.2757 148.3475 148.4939 148.6346 148.9539 149.1282 149.3177 149.5075 149.6598 149.9672 150.0897 150.2466 150.2879 150.4097 150.5861 150.6067 150.8269 151.3900 151.5835 151.8663 152.1530 152.5407 152.7240 152.9825 153.0966 153.6823 153.8603 154.2975 154.4249 154.8839 155.2201 155.8320 155.9956 156.2372 156.2452 156.4206 156.5563 156.7784 156.8453 156.9811 157.2093 157.3112 157.4293 157.7804 157.9510 158.0954 158.2494 158.8311 158.9884 159.4663 159.9110 160.4475 160.7085 161.5106 161.7586 162.1725 162.9655 163.2185 164.0180 164.5944 164.7815 169.0877 169.2561 169.8187 170.4705 172.0392 172.8474 174.3492 174.3881 176.6930 179.9151 180.6557 182.6608 186.5491 186.7978 187.3490 187.9414 188.6067 189.1090 189.7245 190.4682 190.5030 191.3615 192.8025 193.0935 193.1449 195.6226 196.3688 200.5428 202.1115 203.6925 206.4164 206.9072 208.1489 213.1795 230.1768 236.2382 241.5161 248.2883 249.3579 337.9747 618.1583 622.9279 624.2747 629.9750 630.6272 632.1827 632.6744 633.2409 634.5612 635.0311 635.3119 635.7508 636.7647 637.2981 637.6967 638.0500 639.7410 640.7248 643.2608 643.8741 644.8749 646.7198 654.6421 656.1225 658.4162 1214.2853 1215.2217 1563.4470 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 0.433738 -0.193259 -0.283145 -0.292504 -0.249656 -0.126815 -0.117134 -0.396574 -0.419852 -0.101314 -0.052483 -0.185291 0.002581 -0.240353 -0.157930 0.321410 -0.157582 -0.158106 0.160048 -0.164604 0.196678 0.066042 -0.258017 0.305218 -0.169050 -0.262411 -0.149371 -0.113961 -0.111807 0.084632 0.072411 0.089119 0.071063 0.107253 0.098407 0.080684 0.086352 0.093282 0.101482 0.089413 0.087326 0.101855 0.111798 0.113349 0.064395 0.138616 0.114469 0.119998 0.077277 0.075221 0.087737 0.087676 0.075579 0.130342 0.133844 0.128480 0.127750 0.125694 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 13.5663 9.1933 8.2831 8.2925 6.2497 6.1268 6.1171 6.3966 6.4199 6.1013 6.0525 6.1853 5.9974 6.2404 6.1579 5.6786 6.1576 6.1581 5.8400 6.1646 5.8033 5.9340 6.2580 5.6948 6.1690 6.2624 6.1494 6.1140 6.1118 0.9154 0.9276 0.9109 0.9289 0.8927 0.9016 0.9193 0.9136 0.9067 0.8985 0.9106 0.9127 0.8981 0.8882 0.8867 0.9356 0.8614 0.8855 0.8800 0.9227 0.9248 0.9123 0.9123 0.9244 0.8697 0.8662 0.8715 0.8722 0.8743 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 0.4337 -0.1933 -0.2831 -0.2925 -0.2497 -0.1268 -0.1171 -0.3966 -0.4199 -0.1013 -0.0525 -0.1853 0.0026 -0.2404 -0.1579 0.3214 -0.1576 -0.1581 0.1600 -0.1646 0.1967 0.0660 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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 -0.034505418 -1510.084026647315 -16.98773 16.69421 -0.29352 25.84999 -25.27954 0.57045 -1.24786 1.40342 0.15556 0.66013 1.67791