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:-3.9325,1.2509,.7407;1.9572,-3.5974,1.0106;1.9159,2.7193,.6198;1.4873,-.9399,.6393;-3.8196,-.5423,.1416;-3.311,-.6371,-1.299;-2.1651,1.8777,.7342;-4.6549,1.3176,2.4792;-4.9924,2.2716,-.437;-2.7264,-1.9965,-1.6729;-1.6338,2.6228,-.3144;-1.2672,1.4649,1.726;-1.4823,-2.4,-.9191;-.2806,2.932,-.3974;.0778,1.7624,1.6679;.5916,2.4898,.5933;-.5393,-1.4673,-.4895;-1.2276,-3.7468,-.6805;.6147,-1.8696,.1628;-.0709,-4.1646,-.0392;.8406,-3.222,.3827;2.5521,3.3501,-.474;2.7245,2.4463,-1.6804;2.7362,-.8524,.1036;3.679,-.16,.8534;3.0738,-1.3773,-1.1363;4.9645,-.0088,.3644;4.3685,-1.2188,-1.6119;5.3204,-.5392,-.8692;-3.1324,-1.0619,.8184;-4.7791,-1.0604,.2352;-2.5611,.1354,-1.4969;-4.1311,-.417,-1.9871;-4.0752,.7247,3.1883;-4.6854,2.3401,2.8578;-5.6748,.9297,2.4958;-6.0238,1.9153,-.4401;-5.0118,3.3237,-.149;-4.6333,2.2203,-1.4663;-3.4882,-2.7683,-1.5311;-2.4979,-1.9978,-2.7443;-2.2803,2.9771,-1.1098;-1.6215,.8799,2.5677;.0703,3.5104,-1.2412;.7515,1.4204,2.4421;-.6888,-.404,-.6355;-1.9462,-4.4907,-1.0016;.1186,-5.2137,.1445;3.5313,3.6428,-.094;2.0307,4.2758,-.7446;3.2438,2.9915,-2.4698;3.3203,1.5699,-1.4311;1.7736,2.1018,-2.0856;3.3961,.2585,1.8095;2.3412,-1.9018,-1.7358;5.6952,.5271,.9559;4.6284,-1.6329,-2.5774;6.3281,-.4246,-1.2446; 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 3009.3811136463 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 5.181e-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 0.448 sec Total time needed 0.841 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:-3.9325,1.2509,.7407;1.9572,-3.5974,1.0106;1.9159,2.7193,.6198;1.4873,-.9399,.6393;-3.8196,-.5423,.1416;-3.311,-.6371,-1.299;-2.1651,1.8777,.7342;-4.6549,1.3176,2.4792;-4.9924,2.2716,-.437;-2.7264,-1.9965,-1.6729;-1.6338,2.6228,-.3144;-1.2672,1.4649,1.726;-1.4823,-2.4,-.9191;-.2806,2.932,-.3974;.0778,1.7624,1.6679;.5916,2.4898,.5933;-.5393,-1.4673,-.4895;-1.2276,-3.7468,-.6805;.6147,-1.8696,.1628;-.0709,-4.1646,-.0392;.8406,-3.222,.3827;2.5521,3.3501,-.474;2.7245,2.4463,-1.6804;2.7362,-.8524,.1036;3.679,-.16,.8534;3.0738,-1.3773,-1.1363;4.9645,-.0088,.3644;4.3685,-1.2188,-1.6119;5.3204,-.5392,-.8692;-3.1324,-1.0619,.8184;-4.7791,-1.0604,.2352;-2.5611,.1354,-1.4969;-4.1311,-.417,-1.9871;-4.0752,.7247,3.1883;-4.6854,2.3401,2.8578;-5.6748,.9297,2.4958;-6.0238,1.9153,-.4401;-5.0118,3.3237,-.149;-4.6333,2.2203,-1.4663;-3.4882,-2.7683,-1.5311;-2.4979,-1.9978,-2.7443;-2.2803,2.9771,-1.1098;-1.6215,.8799,2.5677;.0703,3.5104,-1.2412;.7515,1.4204,2.4421;-.6888,-.404,-.6355;-1.9462,-4.4907,-1.0016;.1186,-5.2137,.1445;3.5313,3.6428,-.094;2.0307,4.2758,-.7446;3.2438,2.9915,-2.4698;3.3203,1.5699,-1.4311;1.7736,2.1018,-2.0856;3.3961,.2585,1.8095;2.3412,-1.9018,-1.7358;5.6952,.5271,.9559;4.6284,-1.6329,-2.5774;6.3281,-.4246,-1.2446; 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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131.2901 131.3666 131.4779 131.7419 131.8669 131.9765 132.0826 132.3147 132.4524 132.5484 132.7997 132.9432 133.0385 133.1956 133.2902 133.4730 134.2709 134.3559 134.5924 134.9436 135.1843 135.2712 135.7016 135.7237 136.1590 136.4230 136.4686 136.5359 136.6415 136.8502 136.9707 137.1057 137.4618 137.7244 138.0936 138.5342 138.6924 138.7364 138.8539 139.0810 139.1838 139.4394 139.7297 139.8953 140.0817 140.2018 140.4845 140.7094 140.9683 141.3256 141.5884 141.6666 141.7719 142.0679 142.7775 142.9148 143.1050 143.4520 143.5608 143.6216 143.7073 143.8543 144.0803 144.2539 144.5048 144.5427 144.7283 145.0071 145.2826 145.4916 145.6026 146.1139 146.4906 146.6244 147.1197 147.1930 147.3410 147.6922 147.9685 148.4937 148.5908 148.7252 148.7610 148.8508 148.9165 149.0312 149.3206 149.5109 149.7442 149.7769 149.9843 150.2721 150.3414 150.4873 150.6967 150.9176 151.0430 151.5640 151.6481 151.8443 152.1140 152.2214 152.5401 152.8754 153.0369 153.3789 153.4025 153.6600 153.9596 154.2741 154.6974 155.0858 155.1775 155.3808 156.0216 156.2183 156.2619 156.4244 156.5912 156.9512 156.9945 157.2346 157.4659 157.6726 157.7987 157.9768 158.2267 158.6946 159.0901 159.3691 159.7969 159.9566 160.3456 160.4605 161.3625 161.5982 162.2985 163.1528 163.6039 164.1570 164.5895 165.6623 168.3404 168.4225 170.1114 171.0483 171.5753 171.9027 174.8335 175.7142 177.5436 180.8843 181.7182 183.3254 186.9538 187.3672 187.4379 188.4944 188.8531 189.4962 189.8348 190.6145 190.8959 191.9818 192.1731 193.2216 194.2583 196.2580 196.6424 200.3510 202.2662 203.1730 206.7258 207.5867 208.5931 213.0183 230.6091 236.3630 241.6559 248.4296 249.5718 338.7925 618.1382 622.4612 623.3031 629.8244 630.3376 632.4754 633.0122 633.3325 634.6265 634.7031 635.2067 635.8276 637.3194 637.4316 638.3990 638.5327 640.0197 641.4216 642.3713 643.8293 645.2056 647.5908 654.5572 655.8126 658.5753 1214.0564 1217.0758 1564.9294 -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 0.442626 -0.195154 -0.294378 -0.285023 -0.246185 -0.111757 -0.125446 -0.406362 -0.406863 -0.131108 -0.150625 -0.064404 0.023655 -0.211005 -0.259137 0.349184 -0.153655 -0.126258 0.104396 -0.169118 0.241387 0.012968 -0.226079 0.291496 -0.225711 -0.146431 -0.098703 -0.126482 -0.147428 0.084111 0.082740 0.068397 0.089176 0.087377 0.098931 0.091890 0.098766 0.106994 0.087194 0.074933 0.089125 0.115059 0.100782 0.106185 0.105433 0.102646 0.107605 0.120226 0.101067 0.082213 0.089219 0.067483 0.084567 0.112535 0.121103 0.122208 0.122144 0.121491 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 13.5574 9.1952 8.2944 8.2850 6.2462 6.1118 6.1254 6.4064 6.4069 6.1311 6.1506 6.0644 5.9763 6.2110 6.2591 5.6508 6.1537 6.1263 5.8956 6.1691 5.7586 5.9870 6.2261 5.7085 6.2257 6.1464 6.0987 6.1265 6.1474 0.9159 0.9173 0.9316 0.9108 0.9126 0.9011 0.9081 0.9012 0.8930 0.9128 0.9251 0.9109 0.8849 0.8992 0.8938 0.8946 0.8974 0.8924 0.8798 0.8989 0.9178 0.9108 0.9325 0.9154 0.8875 0.8789 0.8778 0.8779 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 0.4426 -0.1952 -0.2944 -0.2850 -0.2462 -0.1118 -0.1254 -0.4064 -0.4069 -0.1311 -0.1506 -0.0644 0.0237 -0.2110 -0.2591 0.3492 -0.1537 -0.1263 0.1044 -0.1691 0.2414 0.0130 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0.9955 0.9986 1.0165 1.0074 1.0079 1.0217 1.0152 1.0004 1.0019 1.0018 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 0.9478 0.9944 0.9732 0.9747 1.0654 1.1070 0.9128 0.9423 0.9757 0.9102 0.9812 0.9766 0.9364 1.0069 0.9950 1.3554 1.3141 0.9770 0.9748 0.9754 0.9741 0.9757 0.9739 0.9332 1.0177 0.9822 1.4610 0.9731 1.4938 0.9864 1.3350 1.3939 1.3163 0.9757 1.3325 0.9975 1.4094 0.9776 1.4245 0.9740 1.3747 1.4610 0.9822 0.9445 0.9847 0.9996 0.9915 0.9878 0.9943 1.3442 1.3634 1.4539 0.9926 1.4293 0.9643 1.4022 0.9844 1.4483 0.9772 0.9840 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 -0.035460754 -1510.081500596243 -20.40269 20.08909 -0.31360 17.43142 -17.28823 0.14319 -10.22793 9.30257 -0.92535 0.98749 2.50999