Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 S F F F F F F O O O O 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 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 436.22561919999987 AuxInfo=1/0/N:29,23,22,20,19,18,17,26,25,24,27,21,28,2,3,4,5,6,7,14,16,13,15,12,10,8,9,11,1/E:(14,15,16)(17,18,19)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,23.2,25.1,26.1,27.1/rA:38SFFFFFFO1O1O1ONNN2N2N2C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;;;s1;s17;s17;s18;s2s3s4s18;s19;s20s22;s10s12s13;s13s14s15;s14s16;s11s15s16;s5s6s7s26;s11;s19;s20;s12;s22;s23;s13;s29;s29;s29;/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 functions 1522 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 224 Dim 1036 ENuc 3300.9032313164 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 6.185e-06 Time for diagonalization 0.374 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.178 sec Total time needed 0.557 sec 16 9 9 9 9 9 9 8 8 8 8 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 1 436.22561919999987 AuxInfo=1/0/N:29,23,22,20,19,18,17,26,25,24,27,21,28,2,3,4,5,6,7,14,16,13,15,12,10,8,9,11,1/E:(14,15,16)(17,18,19)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,23.2,25.1,26.1,27.1/rA:38SFFFFFFO1O1O1ONNN2N2N2C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;;;s1;s17;s17;s18;s2s3s4s18;s19;s20s22;s10s12s13;s13s14s15;s14s16;s11s15s16;s5s6s7s26;s11;s19;s20;s12;s22;s23;s13;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 4 436.22561919999987 AuxInfo=1/0/N:29,23,22,20,19,18,17,26,25,24,27,21,28,2,3,4,5,6,7,14,16,13,15,12,10,8,9,11,1/E:(14,15,16)(17,18,19)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,20.2,21.2,23.2,25.1,26.1,27.1/rA:38SFFFFFFO1O1O1ONNN2N2N2C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;;s1;s1;;;s1;;;;;s1;s17;s17;s18;s2s3s4s18;s19;s20s22;s10s12s13;s13s14s15;s14s16;s11s15s16;s5s6s7s26;s11;s19;s20;s12;s22;s23;s13;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -2072.98631625 3300.90323132 -5373.88954756 -9422.07381736 4048.18426979 -4139.22465059 2066.23833434 2.00326583 111.999934255846 111.999934255846 223.999868511691 -163.693378833376 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 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41.1504 41.2705 41.3374 41.5688 41.7227 41.8050 41.8618 42.2783 42.4053 42.6915 42.8469 43.0011 43.0533 43.1589 43.3932 43.5320 43.7076 44.0039 44.2560 44.4275 44.5324 44.6638 45.0607 45.0865 45.3111 45.5007 45.6656 45.9587 46.1750 46.3739 46.4148 46.7042 46.8809 46.9331 47.0488 47.2626 47.4715 47.7025 47.8784 47.9859 48.2553 48.5969 48.7409 48.8165 49.0325 49.3721 49.4923 49.8811 50.4166 50.6120 50.7935 51.2380 51.3868 51.5766 51.8844 51.9155 52.2341 52.3701 52.8498 52.9482 53.1184 53.2103 53.8696 53.9043 54.1062 54.4666 54.6127 54.7301 54.9160 55.1239 55.2571 55.3106 55.6914 55.7188 55.9991 56.1602 56.3603 56.4480 56.8693 57.1396 57.2983 57.5484 58.0418 58.2291 58.3449 58.5999 58.6463 59.0237 59.1721 59.3220 59.4944 59.9435 60.0991 60.1488 60.1785 60.3667 60.6203 60.9255 61.1637 61.3741 61.6143 61.7190 61.8401 62.2211 62.3740 62.5987 62.9448 63.1022 63.6496 63.9510 64.2018 64.3448 64.5108 65.0683 65.1420 65.3565 65.6602 65.8155 65.9724 66.0259 66.2922 66.4451 66.5167 66.7529 66.9038 66.9710 67.1957 67.2778 67.3779 67.6425 67.9166 68.4109 68.5160 68.7607 68.8376 69.1039 69.3507 69.8457 70.3466 70.4446 70.6866 70.7120 70.9064 71.1914 71.3184 71.6364 71.9414 72.3193 72.5684 72.7949 72.9813 73.4649 73.6894 73.8128 74.0692 74.7504 75.2019 75.4341 75.6814 75.8221 76.1581 76.3622 76.5601 76.7209 77.1050 77.2221 77.4188 77.5885 77.8259 77.9501 78.1344 78.2779 78.3955 78.5584 78.7558 79.0215 79.3611 79.4022 79.5772 79.8593 80.0620 80.1942 80.4089 80.5340 80.6973 80.8159 80.9002 81.0006 81.3578 81.6060 81.6983 81.8050 82.1099 82.1981 82.3983 82.5633 82.7947 82.8728 83.1965 83.2658 83.4051 83.6450 83.7061 83.9271 84.1030 84.2323 84.3389 84.3725 84.4862 84.8073 84.8252 84.9166 85.1776 85.3568 85.4242 85.5194 85.6543 85.8327 86.2070 86.2568 86.5202 86.5777 86.7428 87.0209 87.1840 87.2086 87.4289 87.6169 87.6961 87.7759 87.8426 88.0692 88.1699 88.3656 88.6219 88.8150 88.8650 89.0258 89.0963 89.3605 89.5964 89.6634 89.7610 89.9895 90.2408 90.3637 90.4935 90.7612 90.8615 90.9504 91.2881 91.4267 91.5541 91.7663 91.8018 92.0209 92.3045 92.4363 92.5411 92.6443 92.6965 92.9239 93.1124 93.2209 93.5017 93.5646 93.6217 93.9605 94.2367 94.3258 94.6009 94.9429 95.2164 95.3980 95.5808 95.7915 95.9046 95.9702 96.3340 96.4624 96.5050 96.8095 96.9294 97.0341 97.2638 97.4113 97.6563 97.7808 97.9423 98.1205 98.5086 98.9119 99.2385 99.4542 99.6425 99.9997 100.0464 100.2754 100.4181 100.8776 100.9969 101.0055 101.2005 101.8469 101.9589 102.3229 102.5157 102.6765 102.9513 103.2029 103.3269 103.5087 103.9280 104.3025 104.3366 104.8123 104.9036 105.0683 105.1526 105.2755 105.4103 105.6606 105.8093 106.0412 106.1266 106.3736 106.6427 106.8385 106.9155 107.0412 107.4591 107.8922 107.9966 108.1502 108.4198 108.4290 108.5341 108.7960 108.8251 108.9698 109.2015 109.5147 109.6346 109.7708 110.0037 110.2788 110.4091 110.6244 110.7759 110.8425 111.1653 111.1874 111.3207 111.5510 112.0989 112.3418 112.4807 112.6831 113.1235 113.3362 113.5426 113.6329 113.8441 113.9238 114.5129 114.7247 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