Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N N N N N N N 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 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.5052,.8042,.3257;1.7066,-1.4179,-1.6761;-4.6275,-.211,2.1509;-3.6052,-.2535,.1074;-1.651,-1.0148,-.7208;4.6281,-1.4944,-1.8203;1.8581,-.1555,-1.2027;4.6764,-1.4329,.3192;5.5476,-2.3577,-1.4142;5.5635,-2.3119,-.1412;-6.7039,1.3123,.9638;-7.5825,.1688,1.4581;-6.3574,2.2852,2.0847;-7.4017,2.0557,-.1689;-4.5961,.0898,.9853;-2.4166,-.9237,.3589;-.4714,-1.6064,-.6312;3.0187,.0853,-.7353;3.2673,1.4145,-.152;.3297,-1.6602,-1.905;-2.0341,-1.4349,1.599;4.0858,-.9289,-.7348;.0113,-2.1453,.5522;-.7973,-2.0493,1.673;4.5521,1.8145,.2057;2.2028,2.2971,.0505;4.7704,3.0727,.7475;2.4255,3.5478,.5927;3.711,3.9421,.943;4.3409,-1.3128,-3.2214;-7.7799,-.5466,.6583;-8.5433,.5681,1.7853;-7.1388,-.3613,2.2977;-5.9005,1.7911,2.9385;-5.6817,3.0647,1.7299;-7.2693,2.7745,2.4295;-7.6398,1.3863,-.9962;-6.7804,2.8659,-.5524;-8.3345,2.4905,.1893;-3.6928,.0604,-.847;.2921,-2.6574,-2.3487;-.0822,-.9452,-2.6214;-2.6692,-1.3481,2.4645;.9854,-2.6118,.6021;-.4612,-2.4528,2.6191;5.392,1.1453,.0793;1.1993,1.9916,-.2109;5.7741,3.3675,1.0229;1.5907,4.2176,.7512;3.8817,4.9207,1.3719;3.8845,-.3388,-3.3758;5.2724,-1.3644,-3.7778;3.6615,-2.0845,-3.575; 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 1723 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1252 ENuc 2774.7536013531 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 7.663e-06 Time for diagonalization 0.545 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.271 sec Total time needed 0.822 sec 8 8 8 7 7 7 7 7 7 7 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 1 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.5052,.8042,.3257;1.7066,-1.4179,-1.6761;-4.6275,-.211,2.1509;-3.6052,-.2535,.1074;-1.651,-1.0148,-.7208;4.6281,-1.4944,-1.8203;1.8582,-.1555,-1.2027;4.6764,-1.4329,.3192;5.5476,-2.3577,-1.4142;5.5635,-2.3119,-.1412;-6.7039,1.3123,.9638;-7.5825,.1688,1.4581;-6.3574,2.2852,2.0847;-7.4017,2.0557,-.1689;-4.5961,.0898,.9853;-2.4166,-.9237,.3589;-.4714,-1.6064,-.6312;3.0187,.0853,-.7353;3.2673,1.4145,-.152;.3297,-1.6602,-1.905;-2.0341,-1.4349,1.599;4.0858,-.9289,-.7348;.0113,-2.1453,.5522;-.7973,-2.0493,1.673;4.5521,1.8145,.2057;2.2028,2.2971,.0505;4.7704,3.0727,.7475;2.4255,3.5478,.5927;3.711,3.9421,.943;4.3409,-1.3128,-3.2214;-7.7799,-.5466,.6583;-8.5433,.5681,1.7853;-7.1388,-.3613,2.2977;-5.9005,1.7911,2.9385;-5.6817,3.0647,1.7299;-7.2693,2.7745,2.4295;-7.6398,1.3863,-.9962;-6.7804,2.8659,-.5524;-8.3345,2.4905,.1893;-3.6928,.0604,-.847;.2921,-2.6574,-2.3487;-.0822,-.9452,-2.6214;-2.6692,-1.3481,2.4645;.9854,-2.6118,.6021;-.4612,-2.4528,2.6191;5.392,1.1453,.0793;1.1993,1.9916,-.2109;5.7741,3.3675,1.0229;1.5907,4.2176,.7512;3.8817,4.9207,1.3719;3.8845,-.3388,-3.3758;5.2724,-1.3644,-3.7778;3.6615,-2.0845,-3.575; 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 4 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-5.5052,.8042,.3257;1.7066,-1.4179,-1.6761;-4.6275,-.211,2.1509;-3.6052,-.2535,.1074;-1.651,-1.0148,-.7208;4.6281,-1.4944,-1.8203;1.8581,-.1555,-1.2027;4.6764,-1.4329,.3192;5.5476,-2.3577,-1.4142;5.5635,-2.3119,-.1412;-6.7039,1.3123,.9638;-7.5825,.1688,1.4581;-6.3574,2.2852,2.0847;-7.4017,2.0557,-.1689;-4.5961,.0898,.9853;-2.4166,-.9237,.3589;-.4714,-1.6064,-.6312;3.0187,.0853,-.7353;3.2673,1.4145,-.152;.3297,-1.6602,-1.905;-2.0341,-1.4349,1.599;4.0858,-.9289,-.7348;.0113,-2.1453,.5522;-.7973,-2.0493,1.673;4.5521,1.8145,.2057;2.2028,2.2971,.0505;4.7704,3.0727,.7475;2.4255,3.5478,.5927;3.711,3.9421,.943;4.3409,-1.3128,-3.2214;-7.7799,-.5466,.6583;-8.5433,.5681,1.7853;-7.1388,-.3613,2.2977;-5.9005,1.7911,2.9385;-5.6817,3.0647,1.7299;-7.2693,2.7745,2.4295;-7.6398,1.3863,-.9962;-6.7804,2.8659,-.5524;-8.3345,2.4905,.1893;-3.6928,.0604,-.847;.2921,-2.6574,-2.3487;-.0822,-.9452,-2.6214;-2.6692,-1.3481,2.4645;.9854,-2.6118,.6021;-.4612,-2.4528,2.6191;5.392,1.1453,.0793;1.1993,1.9916,-.2109;5.7741,3.3675,1.0229;1.5907,4.2176,.7512;3.8817,4.9207,1.3719;3.8845,-.3388,-3.3758;5.2724,-1.3644,-3.7778;3.6615,-2.0845,-3.575; 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44.9335 45.0453 45.1667 45.2492 45.3773 45.4608 45.5641 45.7692 45.8413 45.9262 46.0513 46.1281 46.3456 46.5058 46.5198 46.6702 46.8033 47.0642 47.2271 47.2906 47.3823 47.5786 47.6513 47.6809 47.9005 48.0607 48.1896 48.4304 48.6002 48.6339 48.7138 48.8736 49.0073 49.2246 49.3561 49.3863 49.5356 49.8211 49.9008 50.0940 50.3344 50.5122 50.7299 50.9242 51.0123 51.3442 51.7129 51.7968 51.9057 52.0589 52.3115 52.4978 52.7129 52.9605 53.7554 53.9999 54.2251 54.3882 54.4737 54.5348 54.8013 55.0779 55.3493 55.6306 55.8487 56.3243 56.3886 56.6614 56.7935 56.9105 57.1702 57.2714 57.5760 57.6442 57.7405 58.0027 58.0542 58.2013 58.3707 58.5624 58.7390 58.8150 59.2527 59.3839 59.5140 59.6966 59.8146 59.8410 60.0300 60.1256 60.4328 60.5823 60.8657 60.9896 61.3256 61.6262 61.8023 62.1644 62.3877 62.7440 62.7805 63.1061 63.4162 63.6816 63.7293 64.1680 64.2333 64.5193 64.7485 64.8498 65.0200 65.1694 65.4136 65.9290 66.0513 66.2106 66.3129 66.5303 66.7835 67.0273 67.3800 67.6122 67.6288 67.9667 68.0141 68.1745 68.2378 68.4101 68.5648 68.7802 68.8786 69.3724 69.6430 69.7311 69.8915 70.0548 70.4790 70.6444 70.7029 70.8893 71.0156 71.3168 71.5372 71.7571 71.9643 72.1333 72.4738 72.7550 72.7912 72.9885 73.2071 73.2828 73.7824 73.9313 74.2897 74.4958 74.5784 74.9539 75.0968 75.1321 75.4849 75.7197 75.7739 76.0382 76.0771 76.1962 76.4154 76.5439 76.7363 76.8757 77.0384 77.0808 77.3306 77.3605 77.5326 77.7520 77.9358 77.9800 78.1285 78.2414 78.3406 78.6386 78.7083 78.9776 79.0374 79.1151 79.3050 79.3440 79.3645 79.4691 79.6452 79.7910 79.9234 80.1148 80.2966 80.3205 80.4113 80.7719 81.0039 81.0751 81.1743 81.4142 81.5198 81.6257 81.7005 81.9535 82.2773 82.4332 82.5352 82.5814 82.6319 82.7137 82.8191 83.1452 83.2321 83.4350 83.5642 83.6091 83.6531 83.7811 83.9521 84.1342 84.2060 84.3529 84.4915 84.5851 84.6747 84.8174 84.9958 85.0703 85.0906 85.1589 85.2573 85.3929 85.4882 85.6481 85.7222 85.9052 86.0126 86.1424 86.2252 86.3375 86.4666 86.6913 86.7036 86.8526 86.9727 87.1007 87.1881 87.4005 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