Orca 4.2.1 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 S O O O O O N N N N N N N N N N 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 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 5 408.2680999999998 AuxInfo=1/0/N:21,24,28,29,27,19,18,25,26,20,17,23,22,9,15,16,13,11,10,8,14,7,12,4,2,3,5,6,1/E:(3,4)(8,9)(15,16)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.2,19.2,21.2,24.1,25.1,26.1/rA:45SO1O1O1OONNN2N2N2NNN2N2N2C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s7;;;s10;;s11s12;;;s1s7;s17;s9s18;s10s11s18;s7;s4s8s13;s13s15s16;s12;s5s15;s6s16;s25s26;s5;s6;s19;s8;s21;s21;s21;s24;s24;s24;s27;s28;s28;s28;s29;s29;s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1599 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 220 Dim 1134 ENuc 3209.5338362855 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 1.638e-05 Time for diagonalization 0.412 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.259 sec Total time needed 0.677 sec 16 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 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 1 408.2680999999998 AuxInfo=1/0/N:21,24,28,29,27,19,18,25,26,20,17,23,22,9,15,16,13,11,10,8,14,7,12,4,2,3,5,6,1/E:(3,4)(8,9)(15,16)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.2,19.2,21.2,24.1,25.1,26.1/rA:45SO1O1O1OONNN2N2N2NNN2N2N2C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s7;;;s10;;s11s12;;;s1s7;s17;s9s18;s10s11s18;s7;s4s8s13;s13s15s16;s12;s5s15;s6s16;s25s26;s5;s6;s19;s8;s21;s21;s21;s24;s24;s24;s27;s28;s28;s28;s29;s29;s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 408.2680999999998 AuxInfo=1/0/N:21,24,28,29,27,19,18,25,26,20,17,23,22,9,15,16,13,11,10,8,14,7,12,4,2,3,5,6,1/E:(3,4)(8,9)(15,16)(25,26)(27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,18.2,19.2,21.2,24.1,25.1,26.1/rA:45SO1O1O1OONNN2N2N2NNN2N2N2C3C3C3C3CC3C3CC3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s7;;;s10;;s11s12;;;s1s7;s17;s9s18;s10s11s18;s7;s4s8s13;s13s15s16;s12;s5s15;s6s16;s25s26;s5;s6;s19;s8;s21;s21;s21;s24;s24;s24;s27;s28;s28;s28;s29;s29;s29;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1826.96507709 3209.53383629 -5036.49891337 -8883.79953083 3847.30061746 -3647.58783778 1820.62276069 2.00348360 110.000046699752 110.000046699752 220.000093399504 -150.532131078046 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 58 59 60 61 62 63 64 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164.3380 164.8530 164.9506 165.6110 166.0265 166.5524 167.2489 167.5552 168.1640 168.2906 168.5237 168.6290 170.6727 171.4656 171.6929 172.3959 173.4239 174.0377 174.9370 175.5840 176.1077 176.5646 176.9644 177.7201 177.9082 178.3783 178.7606 179.7459 180.4365 180.4597 182.0828 183.5358 184.9175 185.2236 185.4649 186.4730 186.7309 187.1174 187.4130 188.3251 188.3950 188.8609 188.9822 190.4467 190.6813 190.9834 191.4814 191.7032 192.1686 193.3743 194.0431 195.7722 196.5870 196.9746 197.6922 199.2222 201.0439 201.2458 201.4284 205.7216 207.0498 207.2166 214.2955 217.1895 260.5907 264.8595 277.5360 619.6573 630.0954 630.5771 635.1478 637.2701 640.3589 641.6115 643.9811 644.8927 645.6745 646.5123 647.7726 647.9412 650.0083 874.4834 881.0419 881.9263 885.0732 887.8611 893.1460 894.7728 896.8550 900.1975 906.5808 1193.7928 1199.5591 1201.5744 1207.9629 1209.7180 -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 S O O O O O N N N N N N N N N N 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 0.849254 -0.440922 -0.437504 -0.395335 -0.265318 -0.262680 0.178839 -0.200155 -0.280052 -0.269935 -0.189897 0.234115 -0.163637 -0.179594 -0.408785 -0.412652 -0.136687 -0.130913 -0.061742 0.289644 -0.175851 0.351912 0.356626 -0.154523 0.384387 0.406938 -0.308316 -0.124693 -0.134422 0.136865 0.216426 0.137855 0.121577 0.112974 0.120568 0.124775 0.122458 0.127246 0.106744 0.122803 0.107998 0.125228 0.120974 0.110646 0.166760 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 S O O O O O N N N N N N N N N N 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 15.1507 8.4409 8.4375 8.3953 8.2653 8.2627 6.8212 7.2002 7.2801 7.2699 7.1899 6.7659 7.1636 7.1796 7.4088 7.4127 6.1367 6.1309 6.0617 5.7104 6.1759 5.6481 5.6434 6.1545 5.6156 5.5931 6.3083 6.1247 6.1344 0.8631 0.7836 0.8621 0.8784 0.8870 0.8794 0.8752 0.8775 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